REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3aho_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFSEFRYERP NIEKLKASFQ QALQSFQKAS NAEEQNEAMK EINQLRNDFS DATA SEQUENCE TMAQICYIRH TIDTNDEFYK QEQDFFDEVE PIVKGLVNDY YRALVSSPFR DATA SEQUENCE SQLEGKWGKQ LFALAEAELK TYSPDIVEDL QLENKLTSEY TKLVASAKIF DATA SEQUENCE FEGEERTLAQ LQPFVESPDR DMRKRASEAR FTFFQEHEEK FDEIYDQLVK DATA SEQUENCE VRTAIAQKLG FKNFVELGYA RLGRTDYNAE MVAKFRKQVE KHIVPIAVKL DATA SEQUENCE RERQRERIGV EKLKYYDEAF VFPTGNPMPK GDANWIIENG KKMYEELSPE DATA SEQUENCE TGEFFRYMIE HELMDLVAKK GKASGGYCTY IENYKAPFIF SNFTGTSGDI DATA SEQUENCE DVLTHEAGHA FQVYESRHYE IPEYNWPTLE ACEIHSMSME FFTWPWMKLF DATA SEQUENCE FKEDAEKYQF YHLSDALLFL PYGVAVDEFQ HFVYENPNAT PAERKQAWRA DATA SEQUENCE IERKYMPTKD YDGNDYLERG GFWQRQSHIY TTAFYYIDYT LAQICAFQFW DATA SEQUENCE KRSRENYKEA WNDYLTLCRQ GGSKPFTELV RVANLISPFE DGCVQSVVGG DATA SEQUENCE IEGWLNSVDD QS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.329 176.600 -0.452 0.000 0.988 2 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 2 K CB 0.000 32.571 32.500 0.118 0.000 1.064 3 F N 2.571 122.092 119.950 -0.714 0.000 2.126 3 F HA -0.115 4.415 4.527 0.005 0.000 0.299 3 F C 1.836 177.218 175.800 -0.698 0.000 1.096 3 F CA 2.551 59.806 58.000 -1.243 0.000 1.255 3 F CB -0.464 38.208 39.000 -0.546 0.000 0.997 3 F HN 0.157 nan 8.300 nan 0.000 0.479 4 S N -0.446 114.974 115.700 -0.467 0.000 2.440 4 S HA -0.215 4.258 4.470 0.005 0.000 0.238 4 S C 1.564 175.966 174.600 -0.329 0.000 1.010 4 S CA 1.464 59.435 58.200 -0.381 0.000 0.972 4 S CB -0.791 62.330 63.200 -0.132 0.000 0.774 4 S HN 0.702 nan 8.310 nan 0.000 0.501 5 E N 0.018 120.048 120.200 -0.283 0.000 2.447 5 E HA 0.176 4.529 4.350 0.005 0.000 0.195 5 E C -0.534 176.074 176.600 0.013 0.000 1.028 5 E CA -0.376 55.969 56.400 -0.092 0.000 0.876 5 E CB -0.001 29.698 29.700 -0.001 0.000 0.885 5 E HN 0.435 nan 8.360 nan 0.000 0.500 6 F N 2.143 121.863 119.950 -0.383 0.000 2.608 6 F HA 0.023 4.552 4.527 0.004 0.000 0.380 6 F C 1.142 176.841 175.800 -0.168 0.000 1.083 6 F CA -0.230 57.482 58.000 -0.479 0.000 1.266 6 F CB -0.034 38.472 39.000 -0.823 0.000 1.076 6 F HN -0.141 nan 8.300 nan 0.000 0.574 7 R N 4.187 124.820 120.500 0.222 0.000 2.216 7 R HA 0.135 4.478 4.340 0.005 0.000 0.332 7 R C -1.232 175.207 176.300 0.231 0.000 1.056 7 R CA -0.426 55.792 56.100 0.197 0.000 0.901 7 R CB 0.159 30.556 30.300 0.162 0.000 1.039 7 R HN 0.592 nan 8.270 nan 0.000 0.456 8 Y N 3.240 123.637 120.300 0.160 0.000 2.308 8 Y HA 0.254 4.807 4.550 0.005 0.000 0.329 8 Y C -0.829 175.182 175.900 0.185 0.000 1.111 8 Y CA -0.389 57.841 58.100 0.216 0.000 1.179 8 Y CB 1.105 39.775 38.460 0.350 0.000 1.201 8 Y HN 0.624 nan 8.280 nan 0.000 0.483 9 E N 6.571 126.312 120.200 -0.765 0.000 2.294 9 E HA 0.212 4.565 4.350 0.005 0.000 0.272 9 E C -1.199 174.966 176.600 -0.724 0.000 0.896 9 E CA -0.959 55.110 56.400 -0.552 0.000 0.802 9 E CB 1.065 30.640 29.700 -0.209 0.000 1.267 9 E HN 0.829 nan 8.360 nan 0.000 0.406 10 R N 4.727 124.855 120.500 -0.620 0.000 2.504 10 R HA 0.065 4.409 4.340 0.005 0.000 0.291 10 R C -2.155 173.988 176.300 -0.261 0.000 0.974 10 R CA -0.683 55.147 56.100 -0.450 0.000 1.077 10 R CB 0.190 30.178 30.300 -0.519 0.000 0.926 10 R HN 0.246 nan 8.270 nan 0.000 0.407 11 P HA -0.067 nan 4.420 nan 0.000 0.265 11 P C -0.944 176.434 177.300 0.129 0.000 1.193 11 P CA 0.065 63.250 63.100 0.142 0.000 0.765 11 P CB 0.440 32.412 31.700 0.453 0.000 0.823 12 N N 4.069 122.824 118.700 0.091 0.000 2.402 12 N HA 0.025 4.768 4.740 0.005 0.000 0.252 12 N C 0.919 176.491 175.510 0.104 0.000 1.118 12 N CA 0.069 53.158 53.050 0.065 0.000 0.945 12 N CB 0.032 38.537 38.487 0.030 0.000 1.147 12 N HN 0.170 nan 8.380 nan 0.000 0.495 13 I N 2.261 122.907 120.570 0.127 0.000 2.394 13 I HA -0.132 4.041 4.170 0.005 0.000 0.251 13 I C 1.840 177.970 176.117 0.022 0.000 1.136 13 I CA 0.819 62.164 61.300 0.074 0.000 1.425 13 I CB -0.591 37.453 38.000 0.073 0.000 1.079 13 I HN 0.537 nan 8.210 nan 0.000 0.425 14 E N 0.944 121.160 120.200 0.028 0.000 2.072 14 E HA -0.230 4.123 4.350 0.005 0.000 0.191 14 E C 2.134 178.742 176.600 0.014 0.000 0.985 14 E CA 0.972 57.380 56.400 0.012 0.000 0.801 14 E CB -0.189 29.519 29.700 0.012 0.000 0.750 14 E HN 0.473 nan 8.360 nan 0.000 0.452 15 K N 0.682 121.095 120.400 0.022 0.000 2.057 15 K HA -0.138 4.185 4.320 0.005 0.000 0.206 15 K C 2.244 178.862 176.600 0.031 0.000 1.050 15 K CA 0.718 57.019 56.287 0.023 0.000 0.935 15 K CB -0.123 32.392 32.500 0.024 0.000 0.715 15 K HN 0.006 nan 8.250 nan 0.000 0.439 16 L N 1.821 123.067 121.223 0.037 0.000 2.046 16 L HA -0.162 4.181 4.340 0.005 0.000 0.208 16 L C 1.817 178.711 176.870 0.039 0.000 1.077 16 L CA 1.849 56.713 54.840 0.041 0.000 0.747 16 L CB -0.359 41.709 42.059 0.013 0.000 0.896 16 L HN 0.083 nan 8.230 nan 0.000 0.432 17 K N -0.501 119.895 120.400 -0.006 0.000 2.057 17 K HA -0.094 4.229 4.320 0.005 0.000 0.207 17 K C 2.083 178.709 176.600 0.042 0.000 1.049 17 K CA 1.344 57.623 56.287 -0.012 0.000 0.931 17 K CB -0.396 32.077 32.500 -0.045 0.000 0.714 17 K HN 0.497 nan 8.250 nan 0.000 0.440 18 A N 1.017 123.856 122.820 0.031 0.000 1.898 18 A HA -0.130 4.193 4.320 0.005 0.000 0.216 18 A C 2.220 179.827 177.584 0.038 0.000 1.181 18 A CA 1.758 53.813 52.037 0.031 0.000 0.620 18 A CB -0.451 18.559 19.000 0.018 0.000 0.819 18 A HN 0.161 nan 8.150 nan 0.000 0.442 19 S N -1.345 114.379 115.700 0.040 0.000 2.383 19 S HA -0.069 4.404 4.470 0.005 0.000 0.227 19 S C 1.636 176.241 174.600 0.007 0.000 1.026 19 S CA 1.190 59.399 58.200 0.015 0.000 0.981 19 S CB -0.472 62.732 63.200 0.007 0.000 0.818 19 S HN 0.565 nan 8.310 nan 0.000 0.472 20 F N 2.242 122.143 119.950 -0.082 0.000 2.134 20 F HA -0.166 4.364 4.527 0.005 0.000 0.299 20 F C 2.690 178.439 175.800 -0.084 0.000 1.097 20 F CA 1.771 59.705 58.000 -0.111 0.000 1.264 20 F CB -0.293 38.623 39.000 -0.140 0.000 1.001 20 F HN 0.191 nan 8.300 nan 0.000 0.479 21 Q N -0.283 119.619 119.800 0.170 0.000 2.096 21 Q HA -0.250 4.093 4.340 0.005 0.000 0.204 21 Q C 2.163 178.184 176.000 0.036 0.000 0.982 21 Q CA 1.587 57.451 55.803 0.102 0.000 0.850 21 Q CB -0.137 28.643 28.738 0.070 0.000 0.901 21 Q HN 0.387 nan 8.270 nan 0.000 0.422 22 Q N -0.160 119.645 119.800 0.008 0.000 2.084 22 Q HA -0.137 4.206 4.340 0.005 0.000 0.202 22 Q C 2.015 177.994 176.000 -0.035 0.000 0.978 22 Q CA 1.537 57.335 55.803 -0.009 0.000 0.844 22 Q CB -0.406 28.323 28.738 -0.015 0.000 0.898 22 Q HN 0.512 nan 8.270 nan 0.000 0.426 23 A N 0.696 123.452 122.820 -0.106 0.000 1.898 23 A HA -0.106 4.217 4.320 0.005 0.000 0.216 23 A C 2.239 179.763 177.584 -0.099 0.000 1.181 23 A CA 0.881 52.824 52.037 -0.158 0.000 0.620 23 A CB -0.704 18.087 19.000 -0.347 0.000 0.819 23 A HN 0.305 nan 8.150 nan 0.000 0.442 24 L N -0.657 120.499 121.223 -0.111 0.000 2.083 24 L HA -0.254 4.089 4.340 0.005 0.000 0.209 24 L C 2.933 179.876 176.870 0.122 0.000 1.083 24 L CA 1.501 56.347 54.840 0.011 0.000 0.752 24 L CB -0.398 41.697 42.059 0.061 0.000 0.899 24 L HN 0.527 nan 8.230 nan 0.000 0.433 25 Q N -1.066 118.781 119.800 0.079 0.000 2.084 25 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 25 Q C 2.318 178.376 176.000 0.097 0.000 0.978 25 Q CA 1.797 57.652 55.803 0.087 0.000 0.844 25 Q CB -0.111 28.660 28.738 0.054 0.000 0.898 25 Q HN 0.432 nan 8.270 nan 0.000 0.426 26 S N 0.625 116.372 115.700 0.079 0.000 2.382 26 S HA -0.145 4.328 4.470 0.005 0.000 0.228 26 S C 1.500 176.166 174.600 0.111 0.000 1.027 26 S CA 0.972 59.213 58.200 0.068 0.000 0.991 26 S CB -0.319 62.904 63.200 0.038 0.000 0.823 26 S HN 0.351 nan 8.310 nan 0.000 0.469 27 F N 2.279 122.239 119.950 0.017 0.000 2.102 27 F HA -0.170 4.360 4.527 0.005 0.000 0.298 27 F C 2.442 178.303 175.800 0.101 0.000 1.105 27 F CA 1.579 59.614 58.000 0.060 0.000 1.239 27 F CB -0.368 38.670 39.000 0.064 0.000 0.991 27 F HN 0.164 nan 8.300 nan 0.000 0.474 28 Q N -0.031 119.962 119.800 0.321 0.000 2.167 28 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 28 Q C 1.695 177.759 176.000 0.107 0.000 0.970 28 Q CA 1.552 57.487 55.803 0.220 0.000 0.855 28 Q CB -0.152 28.712 28.738 0.211 0.000 0.911 28 Q HN 0.428 nan 8.270 nan 0.000 0.438 29 K N 0.244 120.694 120.400 0.084 0.000 2.404 29 K HA 0.224 4.547 4.320 0.005 0.000 0.194 29 K C 0.206 176.833 176.600 0.045 0.000 1.023 29 K CA -0.121 56.201 56.287 0.059 0.000 1.094 29 K CB 0.507 33.036 32.500 0.048 0.000 0.841 29 K HN 0.054 nan 8.250 nan 0.000 0.523 30 A N 1.645 124.478 122.820 0.021 0.000 2.565 30 A HA -0.007 4.316 4.320 0.005 0.000 0.237 30 A C 1.138 178.756 177.584 0.057 0.000 1.053 30 A CA 0.315 52.340 52.037 -0.022 0.000 0.755 30 A CB 0.159 19.070 19.000 -0.150 0.000 0.980 30 A HN 0.329 nan 8.150 nan 0.000 0.506 31 S N 0.794 116.484 115.700 -0.018 0.000 2.556 31 S HA 0.185 4.658 4.470 0.005 0.000 0.216 31 S C 0.226 174.777 174.600 -0.082 0.000 0.970 31 S CA 0.232 58.461 58.200 0.048 0.000 0.912 31 S CB -0.567 62.645 63.200 0.020 0.000 0.790 31 S HN 1.076 nan 8.310 nan 0.000 0.504 32 N N -0.850 117.543 118.700 -0.512 0.000 3.046 32 N HA 0.618 5.361 4.740 0.005 0.000 0.243 32 N C 0.377 175.157 175.510 -1.216 0.000 1.452 32 N CA -0.387 52.107 53.050 -0.927 0.000 0.882 32 N CB 0.564 38.828 38.487 -0.371 0.000 1.425 32 N HN -0.047 nan 8.380 nan 0.000 0.517 33 A N -0.321 121.884 122.820 -1.026 0.000 1.972 33 A HA -0.173 4.150 4.320 0.005 0.000 0.219 33 A C 1.745 179.180 177.584 -0.248 0.000 1.169 33 A CA 1.825 53.544 52.037 -0.529 0.000 0.635 33 A CB -0.954 17.932 19.000 -0.191 0.000 0.810 33 A HN 0.838 nan 8.150 nan 0.000 0.446 34 E N -0.002 120.069 120.200 -0.215 0.000 2.077 34 E HA -0.233 4.120 4.350 0.005 0.000 0.193 34 E C 1.839 178.390 176.600 -0.081 0.000 0.989 34 E CA 1.428 57.764 56.400 -0.107 0.000 0.800 34 E CB -0.142 29.501 29.700 -0.096 0.000 0.746 34 E HN 0.761 nan 8.360 nan 0.000 0.452 35 E N 0.032 120.146 120.200 -0.144 0.000 2.153 35 E HA -0.197 4.156 4.350 0.005 0.000 0.194 35 E C 2.226 178.787 176.600 -0.065 0.000 0.988 35 E CA 0.830 57.171 56.400 -0.099 0.000 0.811 35 E CB 0.007 29.632 29.700 -0.124 0.000 0.746 35 E HN 0.395 nan 8.360 nan 0.000 0.466 36 Q N 0.323 120.047 119.800 -0.128 0.000 2.123 36 Q HA -0.080 4.263 4.340 0.005 0.000 0.199 36 Q C 1.879 178.013 176.000 0.224 0.000 0.966 36 Q CA 0.642 56.408 55.803 -0.063 0.000 0.845 36 Q CB -0.001 28.536 28.738 -0.336 0.000 0.907 36 Q HN 0.238 nan 8.270 nan 0.000 0.439 37 N N 1.335 120.175 118.700 0.234 0.000 2.104 37 N HA -0.175 4.568 4.740 0.005 0.000 0.190 37 N C 1.531 177.215 175.510 0.290 0.000 1.024 37 N CA 1.297 54.601 53.050 0.423 0.000 0.853 37 N CB -0.172 38.508 38.487 0.322 0.000 1.008 37 N HN 0.391 nan 8.380 nan 0.000 0.424 38 E N 0.877 121.165 120.200 0.148 0.000 2.077 38 E HA -0.097 4.256 4.350 0.005 0.000 0.193 38 E C 1.960 178.594 176.600 0.056 0.000 0.989 38 E CA 1.184 57.635 56.400 0.085 0.000 0.800 38 E CB -0.143 29.578 29.700 0.035 0.000 0.746 38 E HN 0.361 nan 8.360 nan 0.000 0.452 39 A N 1.327 124.193 122.820 0.078 0.000 1.898 39 A HA -0.148 4.175 4.320 0.005 0.000 0.216 39 A C 2.200 179.747 177.584 -0.061 0.000 1.181 39 A CA 1.246 53.307 52.037 0.039 0.000 0.620 39 A CB -0.453 18.646 19.000 0.165 0.000 0.819 39 A HN 0.118 nan 8.150 nan 0.000 0.442 40 M N -0.574 119.033 119.600 0.012 0.000 2.159 40 M HA -0.177 4.306 4.480 0.005 0.000 0.263 40 M C 2.054 178.181 176.300 -0.288 0.000 1.063 40 M CA 1.678 56.847 55.300 -0.217 0.000 1.110 40 M CB -0.319 32.167 32.600 -0.190 0.000 1.374 40 M HN 0.320 nan 8.290 nan 0.000 0.411 41 K N 0.088 120.426 120.400 -0.103 0.000 2.097 41 K HA -0.148 4.175 4.320 0.005 0.000 0.206 41 K C 1.792 178.315 176.600 -0.129 0.000 1.049 41 K CA 1.253 57.499 56.287 -0.068 0.000 0.933 41 K CB -0.122 32.416 32.500 0.063 0.000 0.717 41 K HN 0.446 nan 8.250 nan 0.000 0.442 42 E N 0.790 120.900 120.200 -0.149 0.000 2.072 42 E HA -0.133 4.220 4.350 0.005 0.000 0.191 42 E C 2.036 178.466 176.600 -0.282 0.000 0.985 42 E CA 0.873 57.168 56.400 -0.175 0.000 0.801 42 E CB -0.049 29.556 29.700 -0.160 0.000 0.750 42 E HN 0.253 nan 8.360 nan 0.000 0.452 43 I N 1.680 121.980 120.570 -0.450 0.000 2.226 43 I HA -0.269 3.904 4.170 0.005 0.000 0.245 43 I C 1.943 177.787 176.117 -0.456 0.000 1.100 43 I CA 0.778 61.661 61.300 -0.694 0.000 1.374 43 I CB -0.261 37.063 38.000 -1.127 0.000 1.057 43 I HN 0.107 nan 8.210 nan 0.000 0.413 44 N N 0.411 118.885 118.700 -0.377 0.000 2.188 44 N HA -0.220 4.523 4.740 0.005 0.000 0.184 44 N C 1.836 177.275 175.510 -0.118 0.000 1.018 44 N CA 1.046 53.958 53.050 -0.230 0.000 0.858 44 N CB -0.335 38.021 38.487 -0.219 0.000 0.989 44 N HN 0.311 nan 8.380 nan 0.000 0.426 45 Q N 1.024 120.757 119.800 -0.113 0.000 2.084 45 Q HA 0.066 4.409 4.340 0.005 0.000 0.202 45 Q C 2.042 178.021 176.000 -0.035 0.000 0.978 45 Q CA 1.060 56.825 55.803 -0.062 0.000 0.844 45 Q CB -0.350 28.351 28.738 -0.063 0.000 0.898 45 Q HN 0.362 nan 8.270 nan 0.000 0.426 46 L N -0.435 120.756 121.223 -0.054 0.000 2.046 46 L HA -0.164 4.179 4.340 0.005 0.000 0.208 46 L C 2.490 179.415 176.870 0.092 0.000 1.077 46 L CA 1.465 56.314 54.840 0.016 0.000 0.747 46 L CB -0.300 41.761 42.059 0.002 0.000 0.896 46 L HN 0.176 nan 8.230 nan 0.000 0.432 47 R N -0.123 120.415 120.500 0.065 0.000 2.092 47 R HA -0.107 4.236 4.340 0.005 0.000 0.231 47 R C 1.996 178.385 176.300 0.148 0.000 1.119 47 R CA 1.545 57.716 56.100 0.118 0.000 0.970 47 R CB -0.381 29.950 30.300 0.052 0.000 0.864 47 R HN 0.478 nan 8.270 nan 0.000 0.440 48 N N 0.189 118.936 118.700 0.080 0.000 2.188 48 N HA -0.125 4.618 4.740 0.005 0.000 0.184 48 N C 0.909 176.456 175.510 0.062 0.000 1.018 48 N CA 0.959 54.048 53.050 0.066 0.000 0.858 48 N CB 0.068 38.570 38.487 0.025 0.000 0.989 48 N HN 0.147 nan 8.380 nan 0.000 0.426 49 D N 0.232 120.675 120.400 0.073 0.000 2.149 49 D HA -0.117 4.526 4.640 0.005 0.000 0.201 49 D C 1.478 177.859 176.300 0.135 0.000 0.972 49 D CA 0.588 54.629 54.000 0.068 0.000 0.835 49 D CB -0.231 40.603 40.800 0.058 0.000 0.966 49 D HN 0.190 nan 8.370 nan 0.000 0.476 50 F N 2.015 122.010 119.950 0.076 0.000 2.113 50 F HA -0.197 4.333 4.527 0.005 0.000 0.297 50 F C 2.485 178.377 175.800 0.154 0.000 1.103 50 F CA 1.780 59.864 58.000 0.140 0.000 1.248 50 F CB -0.436 38.636 39.000 0.122 0.000 0.999 50 F HN -0.048 nan 8.300 nan 0.000 0.475 51 S N -1.142 114.622 115.700 0.107 0.000 2.382 51 S HA -0.210 4.263 4.470 0.005 0.000 0.228 51 S C 1.996 176.556 174.600 -0.067 0.000 1.027 51 S CA 1.653 59.846 58.200 -0.012 0.000 0.991 51 S CB -1.368 61.894 63.200 0.104 0.000 0.823 51 S HN 0.455 nan 8.310 nan 0.000 0.469 52 T N 2.846 117.396 114.554 -0.007 0.000 2.665 52 T HA -0.059 4.294 4.350 0.005 0.000 0.268 52 T C 1.882 176.614 174.700 0.054 0.000 1.035 52 T CA 1.872 63.989 62.100 0.028 0.000 1.151 52 T CB -0.388 68.501 68.868 0.034 0.000 0.862 52 T HN 0.313 nan 8.240 nan 0.000 0.438 53 M N 0.842 120.459 119.600 0.028 0.000 2.175 53 M HA 0.137 4.620 4.480 0.005 0.000 0.264 53 M C 2.804 179.083 176.300 -0.036 0.000 1.063 53 M CA 1.070 56.463 55.300 0.156 0.000 1.119 53 M CB -1.583 31.116 32.600 0.166 0.000 1.377 53 M HN 0.300 nan 8.290 nan 0.000 0.415 54 A N 0.027 122.522 122.820 -0.541 0.000 1.902 54 A HA -0.172 4.151 4.320 0.005 0.000 0.217 54 A C 2.178 179.418 177.584 -0.572 0.000 1.181 54 A CA 1.319 52.608 52.037 -1.247 0.000 0.623 54 A CB -0.457 17.982 19.000 -0.935 0.000 0.818 54 A HN 0.450 nan 8.150 nan 0.000 0.443 55 Q N -0.432 119.231 119.800 -0.230 0.000 2.137 55 Q HA 0.043 4.386 4.340 0.005 0.000 0.198 55 Q C 2.095 178.121 176.000 0.044 0.000 0.960 55 Q CA 1.000 56.775 55.803 -0.047 0.000 0.847 55 Q CB -0.410 28.352 28.738 0.039 0.000 0.915 55 Q HN 0.773 nan 8.270 nan 0.000 0.448 56 I N 0.045 120.676 120.570 0.102 0.000 2.286 56 I HA -0.298 3.875 4.170 0.005 0.000 0.248 56 I C 2.629 178.742 176.117 -0.006 0.000 1.115 56 I CA 0.797 62.203 61.300 0.176 0.000 1.392 56 I CB -0.272 37.902 38.000 0.289 0.000 1.065 56 I HN 0.256 nan 8.210 nan 0.000 0.418 57 C N 0.205 119.480 119.300 -0.043 0.000 2.453 57 C HA -0.246 4.217 4.460 0.005 0.000 0.277 57 C C 2.893 177.841 174.990 -0.071 0.000 1.262 57 C CA 0.737 59.688 59.018 -0.113 0.000 1.718 57 C CB -0.937 26.805 27.740 0.002 0.000 2.031 57 C HN 0.581 nan 8.230 nan 0.000 0.480 58 Y N 1.543 121.734 120.300 -0.182 0.000 2.165 58 Y HA -0.122 4.431 4.550 0.005 0.000 0.286 58 Y C 2.097 177.930 175.900 -0.111 0.000 1.155 58 Y CA 2.211 60.230 58.100 -0.135 0.000 1.164 58 Y CB -0.453 37.873 38.460 -0.224 0.000 0.978 58 Y HN 0.368 nan 8.280 nan 0.000 0.513 59 I N -0.124 120.400 120.570 -0.077 0.000 2.142 59 I HA -0.339 3.834 4.170 0.005 0.000 0.240 59 I C 2.461 178.486 176.117 -0.154 0.000 1.078 59 I CA 1.703 62.919 61.300 -0.140 0.000 1.343 59 I CB -0.424 37.364 38.000 -0.352 0.000 1.046 59 I HN 0.139 nan 8.210 nan 0.000 0.405 60 R N -0.601 119.761 120.500 -0.229 0.000 2.115 60 R HA -0.195 4.148 4.340 0.005 0.000 0.230 60 R C 2.332 178.501 176.300 -0.219 0.000 1.111 60 R CA 1.289 57.180 56.100 -0.348 0.000 0.976 60 R CB -0.508 29.192 30.300 -1.000 0.000 0.870 60 R HN 0.444 nan 8.270 nan 0.000 0.445 61 H N 0.817 119.739 119.070 -0.247 0.000 2.333 61 H HA -0.055 4.504 4.556 0.005 0.000 0.302 61 H C 1.980 177.246 175.328 -0.103 0.000 1.075 61 H CA 2.200 58.192 56.048 -0.093 0.000 1.348 61 H CB -0.246 29.475 29.762 -0.068 0.000 1.393 61 H HN 0.157 nan 8.280 nan 0.000 0.509 62 T N -1.012 113.285 114.554 -0.428 0.000 2.915 62 T HA -0.074 4.279 4.350 0.005 0.000 0.269 62 T C 2.084 176.800 174.700 0.025 0.000 1.071 62 T CA 1.075 62.936 62.100 -0.399 0.000 1.132 62 T CB -0.287 68.188 68.868 -0.655 0.000 0.878 62 T HN 0.206 nan 8.240 nan 0.000 0.479 63 I N 1.828 122.472 120.570 0.122 0.000 2.315 63 I HA 0.063 4.236 4.170 0.005 0.000 0.248 63 I C 0.642 176.790 176.117 0.051 0.000 1.117 63 I CA 1.202 62.618 61.300 0.193 0.000 1.404 63 I CB -0.664 37.415 38.000 0.132 0.000 1.071 63 I HN 0.366 nan 8.210 nan 0.000 0.419 64 D N -0.139 120.259 120.400 -0.005 0.000 2.330 64 D HA 0.078 4.721 4.640 0.005 0.000 0.249 64 D C 1.042 177.321 176.300 -0.035 0.000 1.306 64 D CA 0.005 54.002 54.000 -0.004 0.000 0.956 64 D CB 0.779 41.603 40.800 0.041 0.000 1.261 64 D HN 0.093 nan 8.370 nan 0.000 0.544 65 T N 0.027 114.507 114.554 -0.123 0.000 3.051 65 T HA -0.074 4.279 4.350 0.005 0.000 0.269 65 T C 1.111 175.847 174.700 0.060 0.000 1.127 65 T CA 0.789 62.795 62.100 -0.157 0.000 1.107 65 T CB -0.319 68.430 68.868 -0.198 0.000 0.898 65 T HN 0.314 nan 8.240 nan 0.000 0.517 66 N N 1.081 119.811 118.700 0.050 0.000 2.412 66 N HA 0.023 4.766 4.740 0.005 0.000 0.184 66 N C 0.123 175.694 175.510 0.102 0.000 1.101 66 N CA -0.090 53.001 53.050 0.069 0.000 0.881 66 N CB 0.127 38.639 38.487 0.042 0.000 0.969 66 N HN 0.367 nan 8.380 nan 0.000 0.459 67 D N 1.497 121.981 120.400 0.141 0.000 2.358 67 D HA -0.047 4.596 4.640 0.005 0.000 0.258 67 D C 0.795 177.207 176.300 0.187 0.000 1.223 67 D CA 0.258 54.368 54.000 0.183 0.000 0.886 67 D CB 0.800 41.760 40.800 0.267 0.000 1.120 67 D HN 0.062 nan 8.370 nan 0.000 0.482 68 E N 3.406 123.691 120.200 0.142 0.000 2.110 68 E HA -0.178 4.175 4.350 0.005 0.000 0.193 68 E C 1.556 178.212 176.600 0.094 0.000 0.988 68 E CA 0.552 57.016 56.400 0.107 0.000 0.804 68 E CB -0.259 29.492 29.700 0.086 0.000 0.745 68 E HN 0.631 nan 8.360 nan 0.000 0.458 69 F N 0.500 120.422 119.950 -0.047 0.000 2.075 69 F HA -0.250 4.280 4.527 0.005 0.000 0.297 69 F C 1.938 177.578 175.800 -0.266 0.000 1.113 69 F CA 1.448 59.334 58.000 -0.190 0.000 1.218 69 F CB -0.577 38.234 39.000 -0.314 0.000 0.984 69 F HN 0.007 nan 8.300 nan 0.000 0.472 70 Y N 0.135 120.386 120.300 -0.081 0.000 2.571 70 Y HA -0.051 4.502 4.550 0.005 0.000 0.294 70 Y C 2.205 177.999 175.900 -0.176 0.000 1.141 70 Y CA 1.118 59.101 58.100 -0.196 0.000 1.308 70 Y CB -0.600 37.854 38.460 -0.010 0.000 1.002 70 Y HN 0.066 nan 8.280 nan 0.000 0.551 71 K N 0.997 121.397 120.400 -0.000 0.000 2.076 71 K HA -0.173 4.150 4.320 0.005 0.000 0.204 71 K C 2.061 178.569 176.600 -0.154 0.000 1.051 71 K CA 1.521 57.738 56.287 -0.117 0.000 0.949 71 K CB -0.338 32.184 32.500 0.036 0.000 0.726 71 K HN 0.373 nan 8.250 nan 0.000 0.443 72 Q N 0.089 119.797 119.800 -0.152 0.000 2.079 72 Q HA -0.155 4.188 4.340 0.005 0.000 0.200 72 Q C 1.285 177.188 176.000 -0.161 0.000 0.974 72 Q CA 1.452 57.165 55.803 -0.150 0.000 0.840 72 Q CB -0.014 28.617 28.738 -0.178 0.000 0.898 72 Q HN 0.280 nan 8.270 nan 0.000 0.430 73 E N 0.512 120.534 120.200 -0.296 0.000 2.150 73 E HA -0.192 4.161 4.350 0.005 0.000 0.193 73 E C 1.885 178.600 176.600 0.191 0.000 0.985 73 E CA 1.048 57.363 56.400 -0.142 0.000 0.814 73 E CB -0.097 29.388 29.700 -0.359 0.000 0.752 73 E HN 0.372 nan 8.360 nan 0.000 0.466 74 Q N 1.207 121.046 119.800 0.065 0.000 2.119 74 Q HA -0.119 4.224 4.340 0.005 0.000 0.201 74 Q C 1.382 177.450 176.000 0.115 0.000 0.972 74 Q CA 1.404 57.274 55.803 0.110 0.000 0.847 74 Q CB -0.093 28.485 28.738 -0.267 0.000 0.903 74 Q HN 0.098 nan 8.270 nan 0.000 0.433 75 D N -0.514 119.903 120.400 0.029 0.000 2.149 75 D HA -0.165 4.478 4.640 0.005 0.000 0.198 75 D C 1.498 177.845 176.300 0.078 0.000 0.990 75 D CA 0.987 55.011 54.000 0.040 0.000 0.839 75 D CB -0.372 40.438 40.800 0.018 0.000 0.948 75 D HN 0.330 nan 8.370 nan 0.000 0.460 76 F N 0.573 120.487 119.950 -0.059 0.000 2.102 76 F HA -0.188 4.342 4.527 0.005 0.000 0.298 76 F C 2.003 177.733 175.800 -0.117 0.000 1.105 76 F CA 1.238 59.160 58.000 -0.131 0.000 1.239 76 F CB -0.464 38.386 39.000 -0.250 0.000 0.991 76 F HN -0.180 nan 8.300 nan 0.000 0.474 77 F N 1.153 121.107 119.950 0.008 0.000 2.171 77 F HA -0.173 4.357 4.527 0.005 0.000 0.300 77 F C 2.327 178.088 175.800 -0.066 0.000 1.090 77 F CA 1.692 59.658 58.000 -0.056 0.000 1.293 77 F CB -0.963 38.088 39.000 0.086 0.000 1.013 77 F HN -0.019 nan 8.300 nan 0.000 0.486 78 D N 0.128 120.610 120.400 0.137 0.000 2.149 78 D HA -0.162 4.481 4.640 0.005 0.000 0.198 78 D C 2.054 178.356 176.300 0.003 0.000 0.990 78 D CA 1.330 55.377 54.000 0.078 0.000 0.839 78 D CB -0.301 40.541 40.800 0.070 0.000 0.948 78 D HN 0.430 nan 8.370 nan 0.000 0.460 79 E N -0.148 120.006 120.200 -0.076 0.000 2.086 79 E HA -0.066 4.287 4.350 0.005 0.000 0.190 79 E C 2.206 178.696 176.600 -0.184 0.000 0.975 79 E CA 0.716 57.045 56.400 -0.118 0.000 0.813 79 E CB 0.317 29.940 29.700 -0.127 0.000 0.768 79 E HN 0.261 nan 8.360 nan 0.000 0.457 80 V N -1.468 118.242 119.914 -0.339 0.000 3.354 80 V HA 0.056 4.179 4.120 0.005 0.000 0.258 80 V C 1.639 177.634 176.094 -0.166 0.000 1.159 80 V CA 0.679 62.779 62.300 -0.332 0.000 1.125 80 V CB -0.020 31.430 31.823 -0.623 0.000 0.774 80 V HN 0.042 nan 8.190 nan 0.000 0.464 81 E N 1.371 121.567 120.200 -0.007 0.000 2.118 81 E HA -0.124 4.229 4.350 0.005 0.000 0.195 81 E C -0.398 176.167 176.600 -0.057 0.000 0.992 81 E CA 1.789 58.228 56.400 0.065 0.000 0.804 81 E CB -0.937 28.865 29.700 0.170 0.000 0.741 81 E HN 0.571 nan 8.360 nan 0.000 0.458 82 P HA -0.116 nan 4.420 nan 0.000 0.223 82 P C 1.018 178.265 177.300 -0.088 0.000 1.151 82 P CA 0.849 63.936 63.100 -0.022 0.000 0.787 82 P CB 0.135 31.852 31.700 0.029 0.000 0.788 83 I N -1.338 119.139 120.570 -0.154 0.000 2.333 83 I HA -0.113 4.060 4.170 0.005 0.000 0.246 83 I C 2.112 178.015 176.117 -0.358 0.000 1.106 83 I CA 1.304 62.476 61.300 -0.213 0.000 1.411 83 I CB -1.291 36.582 38.000 -0.212 0.000 1.082 83 I HN -0.123 nan 8.210 nan 0.000 0.420 84 V N 1.217 120.876 119.914 -0.426 0.000 2.515 84 V HA -0.235 3.888 4.120 0.005 0.000 0.250 84 V C 2.559 178.353 176.094 -0.501 0.000 1.058 84 V CA 1.540 63.502 62.300 -0.563 0.000 1.064 84 V CB -0.786 30.610 31.823 -0.711 0.000 0.675 84 V HN 0.415 nan 8.190 nan 0.000 0.461 85 K N 0.565 120.731 120.400 -0.390 0.000 2.147 85 K HA -0.133 4.190 4.320 0.005 0.000 0.205 85 K C 2.127 178.289 176.600 -0.730 0.000 1.049 85 K CA 1.535 57.576 56.287 -0.409 0.000 0.936 85 K CB -0.458 31.902 32.500 -0.234 0.000 0.722 85 K HN 0.494 nan 8.250 nan 0.000 0.446 86 G N 1.345 109.646 108.800 -0.831 0.000 2.408 86 G HA2 -0.188 3.775 3.960 0.005 0.000 0.217 86 G HA3 -0.188 3.775 3.960 0.005 0.000 0.217 86 G C 1.491 175.979 174.900 -0.686 0.000 1.150 86 G CA 0.474 44.925 45.100 -1.081 0.000 0.776 86 G HN 0.192 nan 8.290 nan 0.000 0.542 87 L N 0.289 121.103 121.223 -0.682 0.000 2.046 87 L HA -0.075 4.268 4.340 0.005 0.000 0.208 87 L C 2.963 179.352 176.870 -0.802 0.000 1.077 87 L CA 0.498 54.789 54.840 -0.915 0.000 0.747 87 L CB -0.488 40.714 42.059 -1.428 0.000 0.896 87 L HN 0.080 nan 8.230 nan 0.000 0.432 88 V N 0.204 119.729 119.914 -0.648 0.000 2.515 88 V HA -0.273 3.850 4.120 0.005 0.000 0.250 88 V C 2.197 178.010 176.094 -0.469 0.000 1.058 88 V CA 2.048 64.076 62.300 -0.452 0.000 1.064 88 V CB -0.809 30.720 31.823 -0.490 0.000 0.675 88 V HN 0.535 nan 8.190 nan 0.000 0.461 89 N N 0.616 119.060 118.700 -0.426 0.000 2.084 89 N HA -0.205 4.538 4.740 0.005 0.000 0.190 89 N C 1.510 176.953 175.510 -0.112 0.000 1.030 89 N CA 1.837 54.747 53.050 -0.233 0.000 0.849 89 N CB -0.190 38.113 38.487 -0.307 0.000 1.012 89 N HN 0.433 nan 8.380 nan 0.000 0.423 90 D N -0.768 119.556 120.400 -0.127 0.000 2.123 90 D HA -0.205 4.438 4.640 0.005 0.000 0.196 90 D C 1.603 177.936 176.300 0.055 0.000 0.992 90 D CA 0.955 54.950 54.000 -0.008 0.000 0.833 90 D CB -0.582 40.221 40.800 0.006 0.000 0.954 90 D HN 0.450 nan 8.370 nan 0.000 0.455 91 Y N 0.892 121.154 120.300 -0.064 0.000 2.145 91 Y HA -0.271 4.282 4.550 0.005 0.000 0.286 91 Y C 2.076 177.898 175.900 -0.131 0.000 1.145 91 Y CA 1.289 59.304 58.100 -0.142 0.000 1.148 91 Y CB -0.796 37.593 38.460 -0.118 0.000 0.981 91 Y HN -0.080 nan 8.280 nan 0.000 0.507 92 Y N 0.769 120.788 120.300 -0.469 0.000 2.224 92 Y HA -0.143 4.410 4.550 0.005 0.000 0.289 92 Y C 2.708 178.429 175.900 -0.299 0.000 1.146 92 Y CA 1.360 59.136 58.100 -0.541 0.000 1.182 92 Y CB -0.930 37.330 38.460 -0.334 0.000 0.983 92 Y HN 0.140 nan 8.280 nan 0.000 0.524 93 R N -0.394 120.110 120.500 0.006 0.000 2.091 93 R HA -0.170 4.173 4.340 0.005 0.000 0.238 93 R C 2.473 178.790 176.300 0.029 0.000 1.136 93 R CA 1.383 57.498 56.100 0.024 0.000 0.959 93 R CB -0.512 29.813 30.300 0.042 0.000 0.856 93 R HN 0.301 nan 8.270 nan 0.000 0.437 94 A N 0.861 123.687 122.820 0.009 0.000 1.897 94 A HA -0.123 4.200 4.320 0.005 0.000 0.215 94 A C 2.039 179.726 177.584 0.171 0.000 1.181 94 A CA 0.818 52.919 52.037 0.106 0.000 0.620 94 A CB -0.426 18.629 19.000 0.093 0.000 0.821 94 A HN 0.235 nan 8.150 nan 0.000 0.443 95 L N 0.743 121.896 121.223 -0.116 0.000 1.989 95 L HA -0.156 4.187 4.340 0.005 0.000 0.211 95 L C 2.544 179.534 176.870 0.201 0.000 1.071 95 L CA 2.657 57.466 54.840 -0.052 0.000 0.749 95 L CB -0.601 41.119 42.059 -0.566 0.000 0.890 95 L HN 0.394 nan 8.230 nan 0.000 0.431 96 V N -2.696 117.274 119.914 0.093 0.000 2.759 96 V HA -0.091 4.032 4.120 0.005 0.000 0.256 96 V C 2.013 178.223 176.094 0.193 0.000 1.080 96 V CA 1.592 64.022 62.300 0.217 0.000 1.101 96 V CB -1.343 30.534 31.823 0.090 0.000 0.698 96 V HN 0.678 nan 8.190 nan 0.000 0.477 97 S N -0.461 115.336 115.700 0.162 0.000 2.557 97 S HA 0.225 4.698 4.470 0.005 0.000 0.223 97 S C 0.998 175.676 174.600 0.131 0.000 0.969 97 S CA 0.372 58.644 58.200 0.120 0.000 0.927 97 S CB -0.302 62.951 63.200 0.088 0.000 0.806 97 S HN 0.682 nan 8.310 nan 0.000 0.489 98 S N 3.552 119.387 115.700 0.225 0.000 2.549 98 S HA 0.197 4.670 4.470 0.005 0.000 0.286 98 S C -1.088 173.512 174.600 0.000 0.000 1.314 98 S CA -0.974 57.336 58.200 0.183 0.000 1.062 98 S CB 0.697 64.109 63.200 0.353 0.000 0.865 98 S HN 0.299 nan 8.310 nan 0.000 0.498 99 P HA 0.046 nan 4.420 nan 0.000 0.237 99 P C 0.093 177.080 177.300 -0.521 0.000 1.178 99 P CA 0.734 63.585 63.100 -0.415 0.000 0.766 99 P CB -0.095 31.248 31.700 -0.594 0.000 0.876 100 F N -0.487 119.472 119.950 0.015 0.000 2.647 100 F HA 0.380 4.911 4.527 0.005 0.000 0.300 100 F C 2.284 178.122 175.800 0.063 0.000 1.106 100 F CA -0.688 57.323 58.000 0.019 0.000 1.313 100 F CB -0.499 38.498 39.000 -0.006 0.000 1.007 100 F HN -0.227 nan 8.300 nan 0.000 0.536 101 R N 0.257 120.848 120.500 0.152 0.000 2.103 101 R HA -0.167 4.176 4.340 0.005 0.000 0.242 101 R C 2.014 178.278 176.300 -0.060 0.000 1.142 101 R CA 2.027 58.173 56.100 0.077 0.000 0.960 101 R CB -0.278 30.005 30.300 -0.028 0.000 0.858 101 R HN 0.137 nan 8.270 nan 0.000 0.439 102 S N 0.551 116.233 115.700 -0.031 0.000 2.370 102 S HA -0.186 4.287 4.470 0.005 0.000 0.226 102 S C 1.813 176.423 174.600 0.015 0.000 1.033 102 S CA 1.590 59.764 58.200 -0.043 0.000 1.011 102 S CB -0.156 63.033 63.200 -0.019 0.000 0.852 102 S HN 0.501 nan 8.310 nan 0.000 0.457 103 Q N 0.400 120.254 119.800 0.089 0.000 2.172 103 Q HA 0.090 4.433 4.340 0.005 0.000 0.200 103 Q C 2.136 178.225 176.000 0.148 0.000 0.964 103 Q CA 0.784 56.648 55.803 0.102 0.000 0.855 103 Q CB -0.278 28.533 28.738 0.122 0.000 0.918 103 Q HN 0.467 nan 8.270 nan 0.000 0.444 104 L N 0.636 122.013 121.223 0.256 0.000 2.093 104 L HA -0.181 4.162 4.340 0.005 0.000 0.208 104 L C 2.070 179.240 176.870 0.500 0.000 1.085 104 L CA 1.211 56.348 54.840 0.495 0.000 0.755 104 L CB -0.386 42.118 42.059 0.741 0.000 0.904 104 L HN 0.278 nan 8.230 nan 0.000 0.435 105 E N 0.106 120.415 120.200 0.182 0.000 2.106 105 E HA -0.149 4.204 4.350 0.005 0.000 0.192 105 E C 2.224 178.912 176.600 0.147 0.000 0.984 105 E CA 1.008 57.475 56.400 0.112 0.000 0.806 105 E CB -0.254 29.332 29.700 -0.190 0.000 0.750 105 E HN 0.547 nan 8.360 nan 0.000 0.458 106 G N 1.565 110.414 108.800 0.082 0.000 2.422 106 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 106 G HA3 -0.287 3.676 3.960 0.005 0.000 0.218 106 G C 1.666 176.580 174.900 0.023 0.000 1.140 106 G CA 0.925 46.053 45.100 0.046 0.000 0.775 106 G HN 0.064 nan 8.290 nan 0.000 0.545 107 K N -0.249 120.149 120.400 -0.004 0.000 2.067 107 K HA 0.035 4.358 4.320 0.005 0.000 0.203 107 K C 1.743 178.170 176.600 -0.288 0.000 1.048 107 K CA 0.874 57.019 56.287 -0.236 0.000 0.954 107 K CB -0.374 31.875 32.500 -0.420 0.000 0.737 107 K HN 0.476 nan 8.250 nan 0.000 0.444 108 W N 0.310 121.730 121.300 0.199 0.000 3.107 108 W HA 0.424 5.087 4.660 0.005 0.000 0.293 108 W C 0.171 176.875 176.519 0.309 0.000 1.239 108 W CA 0.170 57.641 57.345 0.211 0.000 1.653 108 W CB 0.514 30.071 29.460 0.161 0.000 1.068 108 W HN 0.289 nan 8.180 nan 0.000 0.615 109 G N 0.937 110.015 108.800 0.464 0.000 2.712 109 G HA2 -0.230 3.733 3.960 0.005 0.000 0.686 109 G HA3 -0.230 3.733 3.960 0.005 0.000 0.686 109 G C 0.275 175.433 174.900 0.429 0.000 1.181 109 G CA -0.517 44.819 45.100 0.394 0.000 0.762 109 G HN 0.137 nan 8.290 nan 0.000 0.641 110 K N 0.150 120.714 120.400 0.274 0.000 2.288 110 K HA -0.085 4.238 4.320 0.005 0.000 0.201 110 K C 2.473 179.245 176.600 0.286 0.000 1.048 110 K CA 1.494 57.933 56.287 0.254 0.000 0.956 110 K CB 0.043 32.607 32.500 0.107 0.000 0.746 110 K HN 0.461 nan 8.250 nan 0.000 0.461 111 Q N 1.437 121.390 119.800 0.254 0.000 2.170 111 Q HA -0.154 4.189 4.340 0.005 0.000 0.203 111 Q C 1.874 178.030 176.000 0.260 0.000 0.976 111 Q CA 1.113 57.035 55.803 0.200 0.000 0.858 111 Q CB -0.211 28.567 28.738 0.066 0.000 0.907 111 Q HN 0.245 nan 8.270 nan 0.000 0.433 112 L N -0.467 120.976 121.223 0.366 0.000 2.012 112 L HA -0.111 4.232 4.340 0.005 0.000 0.210 112 L C 1.775 178.546 176.870 -0.166 0.000 1.073 112 L CA 1.884 56.760 54.840 0.060 0.000 0.748 112 L CB -0.751 41.248 42.059 -0.100 0.000 0.891 112 L HN 0.304 nan 8.230 nan 0.000 0.431 113 F N -0.315 119.611 119.950 -0.039 0.000 2.259 113 F HA -0.043 4.487 4.527 0.005 0.000 0.298 113 F C 2.478 178.201 175.800 -0.128 0.000 1.088 113 F CA 1.054 58.989 58.000 -0.108 0.000 1.358 113 F CB -0.888 38.093 39.000 -0.031 0.000 1.040 113 F HN 0.204 nan 8.300 nan 0.000 0.505 114 A N 0.296 123.179 122.820 0.104 0.000 1.902 114 A HA -0.125 4.198 4.320 0.005 0.000 0.217 114 A C 2.179 179.725 177.584 -0.064 0.000 1.181 114 A CA 1.369 53.422 52.037 0.026 0.000 0.623 114 A CB -1.024 18.001 19.000 0.043 0.000 0.818 114 A HN 0.387 nan 8.150 nan 0.000 0.443 115 L N -0.898 120.265 121.223 -0.100 0.000 2.093 115 L HA -0.146 4.197 4.340 0.005 0.000 0.208 115 L C 3.070 179.719 176.870 -0.368 0.000 1.085 115 L CA 0.889 55.632 54.840 -0.161 0.000 0.755 115 L CB -0.516 41.483 42.059 -0.099 0.000 0.904 115 L HN 0.436 nan 8.230 nan 0.000 0.435 116 A N 0.155 122.591 122.820 -0.639 0.000 1.877 116 A HA -0.214 4.109 4.320 0.005 0.000 0.216 116 A C 2.164 179.459 177.584 -0.480 0.000 1.186 116 A CA 1.610 52.968 52.037 -1.132 0.000 0.620 116 A CB -0.429 17.858 19.000 -1.189 0.000 0.822 116 A HN 0.436 nan 8.150 nan 0.000 0.443 117 E N -0.184 119.866 120.200 -0.250 0.000 2.110 117 E HA -0.118 4.235 4.350 0.005 0.000 0.193 117 E C 2.284 178.840 176.600 -0.072 0.000 0.988 117 E CA 0.922 57.258 56.400 -0.106 0.000 0.804 117 E CB -0.289 29.384 29.700 -0.045 0.000 0.745 117 E HN 0.630 nan 8.360 nan 0.000 0.458 118 A N 1.454 124.221 122.820 -0.088 0.000 1.855 118 A HA -0.235 4.088 4.320 0.005 0.000 0.215 118 A C 2.110 179.684 177.584 -0.017 0.000 1.191 118 A CA 1.703 53.709 52.037 -0.051 0.000 0.613 118 A CB -0.425 18.534 19.000 -0.069 0.000 0.829 118 A HN 0.160 nan 8.150 nan 0.000 0.442 119 E N 0.244 120.431 120.200 -0.022 0.000 2.153 119 E HA -0.111 4.242 4.350 0.005 0.000 0.194 119 E C 1.708 178.382 176.600 0.123 0.000 0.988 119 E CA 0.999 57.446 56.400 0.078 0.000 0.811 119 E CB -0.473 29.349 29.700 0.205 0.000 0.746 119 E HN 0.594 nan 8.360 nan 0.000 0.466 120 L N 0.107 121.385 121.223 0.092 0.000 2.265 120 L HA -0.129 4.214 4.340 0.005 0.000 0.215 120 L C 2.058 178.994 176.870 0.110 0.000 1.117 120 L CA 1.183 56.090 54.840 0.110 0.000 0.782 120 L CB -0.224 41.872 42.059 0.060 0.000 0.914 120 L HN 0.083 nan 8.230 nan 0.000 0.441 121 K N -0.750 119.714 120.400 0.106 0.000 2.432 121 K HA -0.048 4.275 4.320 0.005 0.000 0.196 121 K C 1.759 178.499 176.600 0.233 0.000 1.038 121 K CA 1.327 57.709 56.287 0.158 0.000 0.986 121 K CB -0.002 32.632 32.500 0.224 0.000 0.782 121 K HN 0.374 nan 8.250 nan 0.000 0.485 122 T N -2.578 112.082 114.554 0.178 0.000 3.069 122 T HA 0.043 4.396 4.350 0.005 0.000 0.252 122 T C -0.083 174.738 174.700 0.203 0.000 1.053 122 T CA -0.353 61.850 62.100 0.171 0.000 0.964 122 T CB -0.111 68.820 68.868 0.106 0.000 1.005 122 T HN 0.112 nan 8.240 nan 0.000 0.532 123 Y N 1.638 121.973 120.300 0.058 0.000 2.553 123 Y HA 0.615 5.168 4.550 0.005 0.000 0.347 123 Y C -1.033 174.878 175.900 0.017 0.000 1.019 123 Y CA -0.687 57.431 58.100 0.029 0.000 1.032 123 Y CB 2.227 40.689 38.460 0.004 0.000 1.284 123 Y HN 0.271 nan 8.280 nan 0.000 0.466 124 S N 3.516 118.585 115.700 -1.051 0.000 2.543 124 S HA 0.393 4.866 4.470 0.005 0.000 0.274 124 S C -2.955 171.035 174.600 -1.017 0.000 1.149 124 S CA -1.225 56.547 58.200 -0.712 0.000 0.866 124 S CB 1.932 64.952 63.200 -0.300 0.000 1.111 124 S HN 0.364 nan 8.310 nan 0.000 0.457 125 P HA -0.014 nan 4.420 nan 0.000 0.223 125 P C 0.444 177.615 177.300 -0.216 0.000 1.144 125 P CA 1.010 63.955 63.100 -0.258 0.000 0.783 125 P CB -0.030 31.632 31.700 -0.064 0.000 0.771 126 D N -0.722 119.547 120.400 -0.219 0.000 2.348 126 D HA -0.039 4.604 4.640 0.005 0.000 0.216 126 D C 1.621 177.843 176.300 -0.129 0.000 0.970 126 D CA 0.843 54.760 54.000 -0.138 0.000 0.889 126 D CB -0.044 40.691 40.800 -0.109 0.000 0.912 126 D HN 0.376 nan 8.370 nan 0.000 0.524 127 I N -3.106 117.349 120.570 -0.191 0.000 4.018 127 I HA 0.080 4.253 4.170 0.005 0.000 0.337 127 I C 1.636 177.710 176.117 -0.073 0.000 1.327 127 I CA -0.109 61.121 61.300 -0.117 0.000 1.100 127 I CB 0.253 38.188 38.000 -0.109 0.000 1.025 127 I HN -0.316 nan 8.210 nan 0.000 0.396 128 V N 2.097 121.966 119.914 -0.075 0.000 2.252 128 V HA -0.289 3.834 4.120 0.005 0.000 0.249 128 V C 2.582 178.679 176.094 0.006 0.000 1.056 128 V CA 2.444 64.749 62.300 0.008 0.000 1.022 128 V CB -0.777 31.061 31.823 0.026 0.000 0.641 128 V HN 0.453 nan 8.190 nan 0.000 0.445 129 E N 0.096 120.291 120.200 -0.009 0.000 2.110 129 E HA -0.175 4.178 4.350 0.005 0.000 0.193 129 E C 1.969 178.569 176.600 0.000 0.000 0.988 129 E CA 1.309 57.706 56.400 -0.005 0.000 0.804 129 E CB -0.402 29.292 29.700 -0.009 0.000 0.745 129 E HN 0.626 nan 8.360 nan 0.000 0.458 130 D N 0.071 120.469 120.400 -0.003 0.000 2.117 130 D HA -0.115 4.528 4.640 0.005 0.000 0.198 130 D C 2.018 178.326 176.300 0.013 0.000 0.982 130 D CA 0.736 54.737 54.000 0.002 0.000 0.828 130 D CB -0.146 40.653 40.800 -0.001 0.000 0.967 130 D HN 0.200 nan 8.370 nan 0.000 0.464 131 L N 0.632 121.869 121.223 0.023 0.000 2.083 131 L HA -0.198 4.145 4.340 0.005 0.000 0.209 131 L C 2.534 179.424 176.870 0.033 0.000 1.083 131 L CA 1.110 55.973 54.840 0.039 0.000 0.752 131 L CB -0.358 41.739 42.059 0.064 0.000 0.899 131 L HN -0.001 nan 8.230 nan 0.000 0.433 132 Q N -0.569 119.245 119.800 0.023 0.000 2.167 132 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 132 Q C 2.179 178.194 176.000 0.024 0.000 0.970 132 Q CA 1.122 56.935 55.803 0.017 0.000 0.855 132 Q CB -0.137 28.603 28.738 0.003 0.000 0.911 132 Q HN 0.330 nan 8.270 nan 0.000 0.438 133 L N 1.084 122.320 121.223 0.022 0.000 2.056 133 L HA -0.154 4.189 4.340 0.005 0.000 0.207 133 L C 2.174 179.066 176.870 0.036 0.000 1.078 133 L CA 1.886 56.741 54.840 0.026 0.000 0.749 133 L CB -0.467 41.602 42.059 0.017 0.000 0.901 133 L HN 0.183 nan 8.230 nan 0.000 0.433 134 E N -0.657 119.561 120.200 0.029 0.000 2.058 134 E HA -0.267 4.086 4.350 0.005 0.000 0.194 134 E C 1.825 178.462 176.600 0.062 0.000 0.997 134 E CA 1.505 57.925 56.400 0.033 0.000 0.801 134 E CB -0.046 29.664 29.700 0.016 0.000 0.746 134 E HN 0.552 nan 8.360 nan 0.000 0.450 135 N N 0.878 119.615 118.700 0.061 0.000 2.120 135 N HA -0.188 4.555 4.740 0.005 0.000 0.188 135 N C 1.654 177.219 175.510 0.091 0.000 1.024 135 N CA 1.164 54.260 53.050 0.077 0.000 0.852 135 N CB -0.335 38.191 38.487 0.066 0.000 1.003 135 N HN 0.217 nan 8.380 nan 0.000 0.424 136 K N 0.920 121.365 120.400 0.074 0.000 2.097 136 K HA -0.025 4.298 4.320 0.005 0.000 0.206 136 K C 1.980 178.640 176.600 0.101 0.000 1.049 136 K CA 0.713 57.045 56.287 0.075 0.000 0.933 136 K CB -0.055 32.477 32.500 0.054 0.000 0.717 136 K HN 0.096 nan 8.250 nan 0.000 0.442 137 L N 0.712 122.000 121.223 0.109 0.000 2.072 137 L HA -0.145 4.198 4.340 0.005 0.000 0.205 137 L C 2.680 179.682 176.870 0.219 0.000 1.079 137 L CA 1.729 56.659 54.840 0.150 0.000 0.752 137 L CB -0.709 41.430 42.059 0.134 0.000 0.906 137 L HN 0.415 nan 8.230 nan 0.000 0.436 138 T N -4.402 110.274 114.554 0.204 0.000 2.777 138 T HA -0.140 4.213 4.350 0.005 0.000 0.266 138 T C 2.007 176.874 174.700 0.278 0.000 1.040 138 T CA 1.467 63.722 62.100 0.257 0.000 1.141 138 T CB -0.408 68.577 68.868 0.196 0.000 0.868 138 T HN 0.138 nan 8.240 nan 0.000 0.444 139 S N 1.159 116.986 115.700 0.211 0.000 2.402 139 S HA -0.062 4.411 4.470 0.005 0.000 0.229 139 S C 2.030 176.742 174.600 0.188 0.000 1.021 139 S CA 1.149 59.471 58.200 0.204 0.000 0.974 139 S CB -0.372 62.918 63.200 0.151 0.000 0.800 139 S HN 0.702 nan 8.310 nan 0.000 0.484 140 E N -0.052 120.249 120.200 0.168 0.000 2.077 140 E HA -0.210 4.143 4.350 0.005 0.000 0.193 140 E C 1.862 178.530 176.600 0.112 0.000 0.989 140 E CA 1.073 57.543 56.400 0.118 0.000 0.800 140 E CB -0.212 29.551 29.700 0.105 0.000 0.746 140 E HN 0.655 nan 8.360 nan 0.000 0.452 141 Y N 1.405 121.756 120.300 0.085 0.000 2.097 141 Y HA -0.239 4.314 4.550 0.005 0.000 0.282 141 Y C 2.413 178.357 175.900 0.073 0.000 1.152 141 Y CA 2.432 60.571 58.100 0.064 0.000 1.136 141 Y CB -0.701 37.816 38.460 0.096 0.000 0.975 141 Y HN -0.012 nan 8.280 nan 0.000 0.498 142 T N 0.367 115.025 114.554 0.174 0.000 2.720 142 T HA -0.251 4.102 4.350 0.005 0.000 0.268 142 T C 1.775 176.455 174.700 -0.033 0.000 1.037 142 T CA 1.958 64.098 62.100 0.067 0.000 1.144 142 T CB -0.327 68.646 68.868 0.175 0.000 0.864 142 T HN 0.195 nan 8.240 nan 0.000 0.444 143 K N 0.820 121.231 120.400 0.019 0.000 2.057 143 K HA 0.002 4.325 4.320 0.005 0.000 0.206 143 K C 2.077 178.631 176.600 -0.076 0.000 1.050 143 K CA 0.870 57.158 56.287 0.002 0.000 0.935 143 K CB -0.634 31.907 32.500 0.068 0.000 0.715 143 K HN 0.192 nan 8.250 nan 0.000 0.439 144 L N 0.264 121.402 121.223 -0.142 0.000 2.017 144 L HA -0.105 4.238 4.340 0.005 0.000 0.208 144 L C 1.926 178.717 176.870 -0.131 0.000 1.073 144 L CA 1.558 56.262 54.840 -0.226 0.000 0.745 144 L CB -0.542 41.257 42.059 -0.433 0.000 0.894 144 L HN 0.067 nan 8.230 nan 0.000 0.432 145 V N 0.141 119.947 119.914 -0.179 0.000 2.490 145 V HA -0.248 3.875 4.120 0.005 0.000 0.250 145 V C 2.678 178.670 176.094 -0.169 0.000 1.061 145 V CA 1.520 63.753 62.300 -0.112 0.000 1.064 145 V CB -1.287 30.399 31.823 -0.228 0.000 0.670 145 V HN 0.610 nan 8.190 nan 0.000 0.461 146 A N 0.333 123.074 122.820 -0.132 0.000 2.167 146 A HA -0.073 4.250 4.320 0.005 0.000 0.214 146 A C 2.328 179.837 177.584 -0.126 0.000 1.151 146 A CA 1.306 53.273 52.037 -0.117 0.000 0.735 146 A CB -0.421 18.528 19.000 -0.084 0.000 0.802 146 A HN 0.664 nan 8.150 nan 0.000 0.467 147 S N -0.227 115.405 115.700 -0.114 0.000 2.603 147 S HA 0.432 4.905 4.470 0.005 0.000 0.220 147 S C 0.976 175.509 174.600 -0.112 0.000 0.967 147 S CA 0.318 58.473 58.200 -0.074 0.000 0.920 147 S CB -0.666 62.519 63.200 -0.027 0.000 0.773 147 S HN 0.892 nan 8.310 nan 0.000 0.529 148 A N 1.757 124.367 122.820 -0.349 0.000 2.566 148 A HA 0.281 4.604 4.320 0.005 0.000 0.245 148 A C 0.367 177.803 177.584 -0.246 0.000 1.056 148 A CA 0.140 51.830 52.037 -0.577 0.000 0.757 148 A CB -0.115 18.261 19.000 -1.040 0.000 0.979 148 A HN 0.562 nan 8.150 nan 0.000 0.508 149 K N 3.197 123.532 120.400 -0.109 0.000 3.029 149 K HA 0.302 4.625 4.320 0.005 0.000 0.169 149 K C -1.148 175.476 176.600 0.041 0.000 1.090 149 K CA 0.066 56.344 56.287 -0.015 0.000 0.883 149 K CB 0.847 33.368 32.500 0.035 0.000 1.080 149 K HN 0.707 nan 8.250 nan 0.000 0.613 150 I N 2.027 122.590 120.570 -0.011 0.000 2.363 150 I HA 0.094 4.267 4.170 0.005 0.000 0.292 150 I C 0.041 176.220 176.117 0.103 0.000 1.075 150 I CA -0.489 60.839 61.300 0.047 0.000 1.333 150 I CB 0.036 38.008 38.000 -0.046 0.000 1.415 150 I HN 0.254 nan 8.210 nan 0.000 0.502 151 F N 8.567 128.544 119.950 0.046 0.000 2.466 151 F HA 0.292 4.822 4.527 0.005 0.000 0.363 151 F C -0.631 175.232 175.800 0.105 0.000 1.109 151 F CA -0.047 57.981 58.000 0.046 0.000 1.161 151 F CB 0.073 39.084 39.000 0.019 0.000 1.117 151 F HN 0.258 nan 8.300 nan 0.000 0.539 152 F N 5.539 125.153 119.950 -0.560 0.000 2.573 152 F HA 0.326 4.856 4.527 0.005 0.000 0.316 152 F C -0.316 175.098 175.800 -0.643 0.000 1.148 152 F CA -0.805 56.910 58.000 -0.474 0.000 0.940 152 F CB 0.959 39.735 39.000 -0.374 0.000 1.214 152 F HN 0.432 nan 8.300 nan 0.000 0.448 153 E N 4.268 123.823 120.200 -1.076 0.000 2.252 153 E HA -0.220 4.133 4.350 0.005 0.000 0.218 153 E C 0.990 177.249 176.600 -0.569 0.000 1.253 153 E CA 1.372 57.265 56.400 -0.844 0.000 0.705 153 E CB -1.387 27.710 29.700 -1.005 0.000 1.172 153 E HN 1.335 nan 8.360 nan 0.000 0.369 154 G N 0.007 108.440 108.800 -0.611 0.000 2.225 154 G HA2 -0.341 3.622 3.960 0.005 0.000 0.254 154 G HA3 -0.341 3.622 3.960 0.005 0.000 0.254 154 G C 0.097 174.658 174.900 -0.565 0.000 0.988 154 G CA 0.960 45.805 45.100 -0.425 0.000 0.625 154 G HN 0.633 nan 8.290 nan 0.000 0.527 155 E N -0.511 119.168 120.200 -0.868 0.000 2.423 155 E HA 0.603 4.956 4.350 0.005 0.000 0.280 155 E C -1.027 175.327 176.600 -0.410 0.000 1.030 155 E CA -1.083 55.031 56.400 -0.478 0.000 0.812 155 E CB 0.932 30.544 29.700 -0.146 0.000 1.313 155 E HN 0.180 nan 8.360 nan 0.000 0.456 156 E N 1.168 121.344 120.200 -0.041 0.000 2.344 156 E HA 0.168 4.521 4.350 0.005 0.000 0.270 156 E C -0.541 176.051 176.600 -0.014 0.000 1.021 156 E CA -0.148 56.278 56.400 0.043 0.000 0.887 156 E CB 0.687 30.457 29.700 0.118 0.000 0.997 156 E HN 0.197 nan 8.360 nan 0.000 0.429 157 R N 1.614 122.098 120.500 -0.025 0.000 2.740 157 R HA 0.341 4.684 4.340 0.005 0.000 0.282 157 R C 0.002 176.252 176.300 -0.082 0.000 0.969 157 R CA -0.693 55.389 56.100 -0.030 0.000 0.918 157 R CB 1.405 31.700 30.300 -0.010 0.000 1.175 157 R HN 0.615 nan 8.270 nan 0.000 0.464 158 T N -1.791 112.711 114.554 -0.086 0.000 2.824 158 T HA 0.292 4.645 4.350 0.005 0.000 0.277 158 T C 1.789 176.384 174.700 -0.175 0.000 0.975 158 T CA -0.781 61.226 62.100 -0.156 0.000 0.966 158 T CB 0.674 69.474 68.868 -0.114 0.000 1.054 158 T HN 0.444 nan 8.240 nan 0.000 0.533 159 L N 0.650 121.726 121.223 -0.244 0.000 2.012 159 L HA -0.065 4.278 4.340 0.005 0.000 0.210 159 L C 3.216 180.030 176.870 -0.094 0.000 1.073 159 L CA 1.775 56.495 54.840 -0.200 0.000 0.748 159 L CB -1.058 40.881 42.059 -0.200 0.000 0.891 159 L HN 0.943 nan 8.230 nan 0.000 0.431 160 A N -0.579 122.206 122.820 -0.059 0.000 1.933 160 A HA -0.248 4.075 4.320 0.005 0.000 0.218 160 A C 2.142 179.727 177.584 0.001 0.000 1.175 160 A CA 1.481 53.511 52.037 -0.012 0.000 0.628 160 A CB -0.488 18.513 19.000 0.002 0.000 0.814 160 A HN 0.522 nan 8.150 nan 0.000 0.444 161 Q N -0.641 119.158 119.800 -0.001 0.000 2.500 161 Q HA 0.075 4.418 4.340 0.005 0.000 0.213 161 Q C 1.415 177.495 176.000 0.134 0.000 0.974 161 Q CA 0.466 56.298 55.803 0.049 0.000 0.918 161 Q CB -0.215 28.553 28.738 0.050 0.000 0.980 161 Q HN 0.675 nan 8.270 nan 0.000 0.505 162 L N -0.301 120.969 121.223 0.078 0.000 2.509 162 L HA -0.071 4.272 4.340 0.005 0.000 0.222 162 L C 2.207 179.159 176.870 0.137 0.000 1.123 162 L CA 0.091 55.014 54.840 0.140 0.000 0.856 162 L CB -0.001 41.988 42.059 -0.116 0.000 0.985 162 L HN 0.171 nan 8.230 nan 0.000 0.456 163 Q N 1.231 121.058 119.800 0.045 0.000 2.112 163 Q HA -0.185 4.158 4.340 0.005 0.000 0.206 163 Q C -0.635 175.343 176.000 -0.036 0.000 0.987 163 Q CA 2.213 58.027 55.803 0.018 0.000 0.858 163 Q CB -1.162 27.584 28.738 0.015 0.000 0.905 163 Q HN 0.234 nan 8.270 nan 0.000 0.420 164 P HA -0.119 nan 4.420 nan 0.000 0.218 164 P C 0.505 177.594 177.300 -0.352 0.000 1.148 164 P CA 1.218 64.115 63.100 -0.339 0.000 0.822 164 P CB -0.126 31.220 31.700 -0.590 0.000 0.784 165 F N -1.699 118.289 119.950 0.064 0.000 2.293 165 F HA -0.052 4.478 4.527 0.005 0.000 0.297 165 F C 2.195 178.029 175.800 0.056 0.000 1.089 165 F CA 0.647 58.707 58.000 0.100 0.000 1.377 165 F CB -1.527 37.610 39.000 0.228 0.000 1.051 165 F HN -0.295 nan 8.300 nan 0.000 0.511 166 V N -0.098 119.913 119.914 0.162 0.000 2.759 166 V HA -0.199 3.924 4.120 0.005 0.000 0.256 166 V C 1.422 177.593 176.094 0.128 0.000 1.080 166 V CA 1.634 64.005 62.300 0.119 0.000 1.101 166 V CB -0.566 31.317 31.823 0.100 0.000 0.698 166 V HN 0.353 nan 8.190 nan 0.000 0.477 167 E N -0.453 119.820 120.200 0.121 0.000 2.501 167 E HA 0.147 4.500 4.350 0.005 0.000 0.200 167 E C 0.773 177.507 176.600 0.222 0.000 1.016 167 E CA -0.156 56.364 56.400 0.200 0.000 0.921 167 E CB 0.592 30.378 29.700 0.143 0.000 1.034 167 E HN 0.411 nan 8.360 nan 0.000 0.468 168 S N 2.118 117.873 115.700 0.092 0.000 2.562 168 S HA 0.052 4.525 4.470 0.005 0.000 0.281 168 S C -1.374 173.138 174.600 -0.148 0.000 1.333 168 S CA -1.302 56.921 58.200 0.039 0.000 1.052 168 S CB 0.735 63.972 63.200 0.061 0.000 0.884 168 S HN -0.015 nan 8.310 nan 0.000 0.506 169 P HA -0.012 nan 4.420 nan 0.000 0.226 169 P C -0.020 177.118 177.300 -0.271 0.000 1.153 169 P CA 0.449 63.417 63.100 -0.220 0.000 0.777 169 P CB -0.196 31.579 31.700 0.124 0.000 0.794 170 D N 0.618 120.931 120.400 -0.146 0.000 2.359 170 D HA 0.015 4.658 4.640 0.005 0.000 0.250 170 D C 1.356 177.568 176.300 -0.147 0.000 1.264 170 D CA -0.236 53.703 54.000 -0.102 0.000 0.911 170 D CB 0.301 41.081 40.800 -0.034 0.000 1.056 170 D HN -0.131 nan 8.370 nan 0.000 0.499 171 R N 3.085 123.485 120.500 -0.166 0.000 2.127 171 R HA -0.198 4.145 4.340 0.005 0.000 0.238 171 R C 1.153 177.370 176.300 -0.138 0.000 1.134 171 R CA 1.694 57.709 56.100 -0.143 0.000 0.975 171 R CB 0.080 30.341 30.300 -0.065 0.000 0.865 171 R HN 0.462 nan 8.270 nan 0.000 0.447 172 D N -0.335 119.999 120.400 -0.110 0.000 2.144 172 D HA -0.191 4.452 4.640 0.005 0.000 0.200 172 D C 1.852 178.098 176.300 -0.090 0.000 0.978 172 D CA 1.075 55.001 54.000 -0.123 0.000 0.833 172 D CB 0.057 40.814 40.800 -0.072 0.000 0.961 172 D HN 0.136 nan 8.370 nan 0.000 0.470 173 M N 0.320 119.901 119.600 -0.032 0.000 2.117 173 M HA -0.044 4.439 4.480 0.005 0.000 0.262 173 M C 1.873 178.228 176.300 0.091 0.000 1.065 173 M CA 1.517 56.861 55.300 0.074 0.000 1.114 173 M CB -0.119 32.549 32.600 0.114 0.000 1.361 173 M HN -0.086 nan 8.290 nan 0.000 0.408 174 R N -0.303 120.190 120.500 -0.011 0.000 2.081 174 R HA -0.165 4.178 4.340 0.005 0.000 0.235 174 R C 2.399 178.629 176.300 -0.117 0.000 1.131 174 R CA 1.732 57.823 56.100 -0.015 0.000 0.960 174 R CB -0.614 29.674 30.300 -0.019 0.000 0.856 174 R HN 0.466 nan 8.270 nan 0.000 0.436 175 K N 1.201 121.373 120.400 -0.380 0.000 2.002 175 K HA -0.156 4.167 4.320 0.005 0.000 0.209 175 K C 2.190 178.656 176.600 -0.223 0.000 1.048 175 K CA 1.411 57.278 56.287 -0.700 0.000 0.930 175 K CB 0.012 31.897 32.500 -1.025 0.000 0.714 175 K HN 0.046 nan 8.250 nan 0.000 0.438 176 R N -0.069 120.385 120.500 -0.076 0.000 2.096 176 R HA -0.113 4.230 4.340 0.005 0.000 0.235 176 R C 2.399 178.755 176.300 0.093 0.000 1.127 176 R CA 1.261 57.423 56.100 0.104 0.000 0.968 176 R CB -0.340 30.086 30.300 0.210 0.000 0.861 176 R HN 0.296 nan 8.270 nan 0.000 0.440 177 A N 0.499 123.321 122.820 0.004 0.000 1.898 177 A HA -0.130 4.193 4.320 0.005 0.000 0.216 177 A C 2.215 179.676 177.584 -0.204 0.000 1.181 177 A CA 1.665 53.463 52.037 -0.398 0.000 0.620 177 A CB -0.387 18.535 19.000 -0.129 0.000 0.819 177 A HN 0.220 nan 8.150 nan 0.000 0.442 178 S N -0.244 115.455 115.700 -0.001 0.000 2.383 178 S HA -0.151 4.322 4.470 0.005 0.000 0.227 178 S C 1.810 176.605 174.600 0.327 0.000 1.026 178 S CA 1.503 59.818 58.200 0.192 0.000 0.981 178 S CB -0.279 63.063 63.200 0.235 0.000 0.818 178 S HN 0.704 nan 8.310 nan 0.000 0.472 179 E N 1.221 121.564 120.200 0.239 0.000 2.106 179 E HA -0.040 4.314 4.350 0.005 0.000 0.192 179 E C 2.313 179.019 176.600 0.176 0.000 0.984 179 E CA 0.860 57.431 56.400 0.284 0.000 0.806 179 E CB -0.214 29.609 29.700 0.204 0.000 0.750 179 E HN 0.507 nan 8.360 nan 0.000 0.458 180 A N 1.553 124.391 122.820 0.030 0.000 1.898 180 A HA -0.209 4.114 4.320 0.005 0.000 0.216 180 A C 2.093 179.658 177.584 -0.031 0.000 1.181 180 A CA 1.540 53.556 52.037 -0.035 0.000 0.620 180 A CB -0.434 18.404 19.000 -0.270 0.000 0.819 180 A HN 0.093 nan 8.150 nan 0.000 0.442 181 R N -1.455 118.981 120.500 -0.106 0.000 2.080 181 R HA -0.151 4.192 4.340 0.005 0.000 0.236 181 R C 1.551 177.794 176.300 -0.095 0.000 1.137 181 R CA 2.124 58.116 56.100 -0.180 0.000 0.943 181 R CB -0.419 29.668 30.300 -0.355 0.000 0.846 181 R HN 0.440 nan 8.270 nan 0.000 0.431 182 F N -0.024 120.087 119.950 0.268 0.000 2.661 182 F HA 0.048 4.578 4.527 0.005 0.000 0.298 182 F C 2.268 178.116 175.800 0.081 0.000 1.137 182 F CA 0.850 59.002 58.000 0.254 0.000 1.454 182 F CB -0.154 38.992 39.000 0.244 0.000 1.103 182 F HN 0.025 nan 8.300 nan 0.000 0.577 183 T N -0.013 114.658 114.554 0.196 0.000 2.904 183 T HA -0.174 4.179 4.350 0.005 0.000 0.267 183 T C 1.808 176.531 174.700 0.037 0.000 1.059 183 T CA 0.931 63.082 62.100 0.085 0.000 1.137 183 T CB -0.463 68.463 68.868 0.096 0.000 0.879 183 T HN 0.272 nan 8.240 nan 0.000 0.467 184 F N 1.130 121.049 119.950 -0.051 0.000 2.102 184 F HA -0.019 4.511 4.527 0.005 0.000 0.298 184 F C 1.577 177.320 175.800 -0.094 0.000 1.105 184 F CA 1.095 59.035 58.000 -0.100 0.000 1.239 184 F CB -0.490 38.386 39.000 -0.208 0.000 0.991 184 F HN 0.117 nan 8.300 nan 0.000 0.474 185 F N 0.338 120.233 119.950 -0.091 0.000 2.146 185 F HA -0.168 4.362 4.527 0.005 0.000 0.298 185 F C 2.706 178.243 175.800 -0.440 0.000 1.096 185 F CA 1.624 59.482 58.000 -0.237 0.000 1.275 185 F CB -0.953 37.872 39.000 -0.291 0.000 1.008 185 F HN 0.030 nan 8.300 nan 0.000 0.480 186 Q N 1.047 120.543 119.800 -0.506 0.000 2.119 186 Q HA -0.182 4.161 4.340 0.005 0.000 0.201 186 Q C 1.830 177.696 176.000 -0.223 0.000 0.972 186 Q CA 1.560 57.070 55.803 -0.489 0.000 0.847 186 Q CB -0.258 28.266 28.738 -0.357 0.000 0.903 186 Q HN 0.505 nan 8.270 nan 0.000 0.433 187 E N -0.814 119.227 120.200 -0.265 0.000 2.268 187 E HA -0.141 4.212 4.350 0.005 0.000 0.195 187 E C 0.714 177.023 176.600 -0.485 0.000 0.995 187 E CA 0.571 56.761 56.400 -0.351 0.000 0.836 187 E CB 0.040 29.489 29.700 -0.419 0.000 0.763 187 E HN 0.456 nan 8.360 nan 0.000 0.491 188 H N -0.338 118.570 119.070 -0.270 0.000 2.486 188 H HA 0.123 4.682 4.556 0.005 0.000 0.284 188 H C 1.214 176.507 175.328 -0.059 0.000 1.103 188 H CA 0.010 55.884 56.048 -0.290 0.000 1.089 188 H CB 0.506 29.890 29.762 -0.630 0.000 1.603 188 H HN 0.258 nan 8.280 nan 0.000 0.557 189 E N 1.713 121.982 120.200 0.115 0.000 2.058 189 E HA -0.182 4.171 4.350 0.005 0.000 0.194 189 E C 1.340 178.070 176.600 0.216 0.000 0.997 189 E CA 1.357 57.899 56.400 0.237 0.000 0.801 189 E CB 0.345 30.163 29.700 0.197 0.000 0.746 189 E HN 0.537 nan 8.360 nan 0.000 0.450 190 E N 0.355 120.626 120.200 0.119 0.000 2.058 190 E HA -0.254 4.099 4.350 0.005 0.000 0.194 190 E C 2.160 178.826 176.600 0.109 0.000 0.997 190 E CA 1.328 57.792 56.400 0.108 0.000 0.801 190 E CB -0.143 29.592 29.700 0.058 0.000 0.746 190 E HN 0.175 nan 8.360 nan 0.000 0.450 191 K N 0.329 120.751 120.400 0.036 0.000 2.057 191 K HA -0.137 4.186 4.320 0.005 0.000 0.206 191 K C 1.933 178.561 176.600 0.046 0.000 1.050 191 K CA 1.081 57.351 56.287 -0.029 0.000 0.935 191 K CB -0.113 32.270 32.500 -0.195 0.000 0.715 191 K HN -0.036 nan 8.250 nan 0.000 0.439 192 F N 2.071 122.119 119.950 0.163 0.000 2.171 192 F HA -0.179 4.351 4.527 0.005 0.000 0.300 192 F C 2.072 178.103 175.800 0.386 0.000 1.090 192 F CA 1.316 59.478 58.000 0.270 0.000 1.293 192 F CB -0.425 38.698 39.000 0.205 0.000 1.013 192 F HN 0.140 nan 8.300 nan 0.000 0.486 193 D N -0.138 120.539 120.400 0.462 0.000 2.097 193 D HA -0.179 4.464 4.640 0.005 0.000 0.195 193 D C 2.196 178.721 176.300 0.375 0.000 0.989 193 D CA 1.363 55.613 54.000 0.417 0.000 0.827 193 D CB -0.345 40.638 40.800 0.305 0.000 0.966 193 D HN 0.236 nan 8.370 nan 0.000 0.456 194 E N 0.732 121.099 120.200 0.277 0.000 2.072 194 E HA -0.096 4.257 4.350 0.005 0.000 0.191 194 E C 2.183 178.923 176.600 0.234 0.000 0.985 194 E CA 0.699 57.223 56.400 0.207 0.000 0.801 194 E CB -0.368 29.414 29.700 0.136 0.000 0.750 194 E HN 0.276 nan 8.360 nan 0.000 0.452 195 I N -0.201 120.559 120.570 0.317 0.000 2.163 195 I HA -0.279 3.894 4.170 0.005 0.000 0.243 195 I C 2.094 178.447 176.117 0.393 0.000 1.085 195 I CA 1.392 62.913 61.300 0.368 0.000 1.347 195 I CB -0.398 37.891 38.000 0.480 0.000 1.044 195 I HN 0.207 nan 8.210 nan 0.000 0.408 196 Y N 1.568 122.067 120.300 0.332 0.000 2.181 196 Y HA -0.306 4.247 4.550 0.005 0.000 0.288 196 Y C 2.175 178.089 175.900 0.023 0.000 1.146 196 Y CA 1.887 60.012 58.100 0.042 0.000 1.164 196 Y CB -0.479 37.998 38.460 0.029 0.000 0.982 196 Y HN 0.229 nan 8.280 nan 0.000 0.515 197 D N -0.956 119.517 120.400 0.121 0.000 2.104 197 D HA -0.200 4.443 4.640 0.005 0.000 0.194 197 D C 2.039 178.300 176.300 -0.065 0.000 0.994 197 D CA 1.554 55.555 54.000 0.002 0.000 0.830 197 D CB -0.007 40.848 40.800 0.091 0.000 0.959 197 D HN 0.251 nan 8.370 nan 0.000 0.452 198 Q N -0.262 119.539 119.800 0.002 0.000 2.124 198 Q HA -0.087 4.256 4.340 0.005 0.000 0.202 198 Q C 2.543 178.507 176.000 -0.061 0.000 0.977 198 Q CA 0.609 56.407 55.803 -0.008 0.000 0.850 198 Q CB -0.273 28.491 28.738 0.042 0.000 0.901 198 Q HN 0.443 nan 8.270 nan 0.000 0.429 199 L N -0.323 120.843 121.223 -0.095 0.000 2.056 199 L HA -0.156 4.187 4.340 0.005 0.000 0.207 199 L C 2.376 179.084 176.870 -0.270 0.000 1.078 199 L CA 0.752 55.497 54.840 -0.158 0.000 0.749 199 L CB -0.367 41.599 42.059 -0.155 0.000 0.901 199 L HN 0.024 nan 8.230 nan 0.000 0.433 200 V N 0.603 120.274 119.914 -0.405 0.000 2.427 200 V HA -0.275 3.848 4.120 0.005 0.000 0.248 200 V C 2.453 178.427 176.094 -0.201 0.000 1.051 200 V CA 2.153 64.224 62.300 -0.381 0.000 1.048 200 V CB -0.668 30.798 31.823 -0.595 0.000 0.666 200 V HN 0.585 nan 8.190 nan 0.000 0.456 201 K N 1.222 121.529 120.400 -0.154 0.000 2.103 201 K HA -0.086 4.237 4.320 0.005 0.000 0.204 201 K C 1.887 178.448 176.600 -0.066 0.000 1.052 201 K CA 1.756 57.992 56.287 -0.085 0.000 0.945 201 K CB -0.835 31.632 32.500 -0.056 0.000 0.722 201 K HN 0.364 nan 8.250 nan 0.000 0.443 202 V N -0.008 119.860 119.914 -0.077 0.000 2.343 202 V HA -0.144 3.979 4.120 0.005 0.000 0.247 202 V C 2.353 178.406 176.094 -0.069 0.000 1.051 202 V CA 1.535 63.801 62.300 -0.056 0.000 1.036 202 V CB -0.884 30.910 31.823 -0.048 0.000 0.654 202 V HN 0.205 nan 8.190 nan 0.000 0.451 203 R N 0.493 120.891 120.500 -0.170 0.000 2.081 203 R HA -0.105 4.238 4.340 0.005 0.000 0.235 203 R C 2.538 178.821 176.300 -0.028 0.000 1.131 203 R CA 2.079 58.002 56.100 -0.295 0.000 0.960 203 R CB -0.816 28.904 30.300 -0.967 0.000 0.856 203 R HN 0.596 nan 8.270 nan 0.000 0.436 204 T N 0.551 115.103 114.554 -0.003 0.000 2.777 204 T HA -0.100 4.253 4.350 0.005 0.000 0.266 204 T C 1.899 176.654 174.700 0.091 0.000 1.040 204 T CA 1.323 63.483 62.100 0.101 0.000 1.141 204 T CB -0.196 68.705 68.868 0.055 0.000 0.868 204 T HN 0.377 nan 8.240 nan 0.000 0.444 205 A N 1.197 124.043 122.820 0.044 0.000 1.902 205 A HA -0.001 4.322 4.320 0.005 0.000 0.217 205 A C 2.275 179.894 177.584 0.059 0.000 1.181 205 A CA 1.150 53.210 52.037 0.039 0.000 0.623 205 A CB -0.781 18.226 19.000 0.012 0.000 0.818 205 A HN 0.510 nan 8.150 nan 0.000 0.443 206 I N -0.150 120.462 120.570 0.071 0.000 2.208 206 I HA -0.309 3.864 4.170 0.005 0.000 0.245 206 I C 2.969 179.178 176.117 0.153 0.000 1.097 206 I CA 1.135 62.490 61.300 0.091 0.000 1.363 206 I CB -0.354 37.709 38.000 0.104 0.000 1.051 206 I HN 0.364 nan 8.210 nan 0.000 0.413 207 A N 0.173 123.124 122.820 0.218 0.000 1.902 207 A HA -0.248 4.075 4.320 0.005 0.000 0.217 207 A C 2.252 180.004 177.584 0.280 0.000 1.181 207 A CA 1.570 53.782 52.037 0.291 0.000 0.623 207 A CB -0.561 18.591 19.000 0.253 0.000 0.818 207 A HN 0.504 nan 8.150 nan 0.000 0.443 208 Q N -0.488 119.409 119.800 0.162 0.000 2.172 208 Q HA -0.086 4.257 4.340 0.005 0.000 0.200 208 Q C 1.896 177.923 176.000 0.046 0.000 0.964 208 Q CA 1.250 57.111 55.803 0.097 0.000 0.855 208 Q CB -0.137 28.640 28.738 0.066 0.000 0.918 208 Q HN 0.632 nan 8.270 nan 0.000 0.444 209 K N 0.580 121.005 120.400 0.042 0.000 2.148 209 K HA -0.052 4.271 4.320 0.005 0.000 0.204 209 K C 1.685 178.271 176.600 -0.023 0.000 1.050 209 K CA 0.761 57.048 56.287 -0.001 0.000 0.942 209 K CB 0.070 32.564 32.500 -0.010 0.000 0.724 209 K HN 0.196 nan 8.250 nan 0.000 0.446 210 L N -0.125 121.109 121.223 0.018 0.000 2.599 210 L HA 0.070 4.413 4.340 0.005 0.000 0.230 210 L C 1.020 177.725 176.870 -0.275 0.000 1.141 210 L CA 0.348 55.162 54.840 -0.043 0.000 0.877 210 L CB -0.014 42.143 42.059 0.162 0.000 1.009 210 L HN 0.456 nan 8.230 nan 0.000 0.447 211 G N -0.621 108.057 108.800 -0.204 0.000 2.157 211 G HA2 -0.275 3.688 3.960 0.005 0.000 0.239 211 G HA3 -0.275 3.688 3.960 0.005 0.000 0.239 211 G C 0.032 174.726 174.900 -0.344 0.000 0.982 211 G CA -0.489 44.436 45.100 -0.292 0.000 0.650 211 G HN 0.151 nan 8.290 nan 0.000 0.527 212 F N 0.738 120.668 119.950 -0.033 0.000 2.377 212 F HA 0.500 5.030 4.527 0.005 0.000 0.328 212 F C 1.762 177.549 175.800 -0.021 0.000 1.094 212 F CA -0.391 57.585 58.000 -0.040 0.000 1.093 212 F CB 1.259 40.225 39.000 -0.056 0.000 1.214 212 F HN 0.100 nan 8.300 nan 0.000 0.518 213 K N 0.335 120.838 120.400 0.172 0.000 2.155 213 K HA -0.014 4.309 4.320 0.005 0.000 0.203 213 K C -0.212 176.451 176.600 0.105 0.000 1.052 213 K CA 1.278 57.622 56.287 0.095 0.000 0.948 213 K CB -0.233 32.302 32.500 0.058 0.000 0.728 213 K HN 0.759 nan 8.250 nan 0.000 0.448 214 N N -1.832 116.944 118.700 0.127 0.000 3.106 214 N HA 0.041 4.784 4.740 0.005 0.000 0.253 214 N C -0.234 175.351 175.510 0.124 0.000 1.506 214 N CA -0.943 52.188 53.050 0.135 0.000 0.876 214 N CB -0.112 38.447 38.487 0.120 0.000 1.452 214 N HN -0.113 nan 8.380 nan 0.000 0.542 215 F N 0.623 120.584 119.950 0.019 0.000 2.333 215 F HA 0.027 4.557 4.527 0.005 0.000 0.300 215 F C 1.459 177.169 175.800 -0.150 0.000 1.083 215 F CA 0.814 58.752 58.000 -0.103 0.000 1.395 215 F CB -0.022 38.868 39.000 -0.184 0.000 1.056 215 F HN 0.323 nan 8.300 nan 0.000 0.529 216 V N 0.321 120.182 119.914 -0.089 0.000 2.231 216 V HA -0.390 3.733 4.120 0.005 0.000 0.250 216 V C 2.429 178.187 176.094 -0.559 0.000 1.058 216 V CA 2.476 64.631 62.300 -0.241 0.000 1.022 216 V CB -0.881 30.905 31.823 -0.063 0.000 0.640 216 V HN 0.396 nan 8.190 nan 0.000 0.445 217 E N -0.398 119.482 120.200 -0.534 0.000 2.110 217 E HA -0.248 4.105 4.350 0.005 0.000 0.193 217 E C 2.124 178.190 176.600 -0.891 0.000 0.988 217 E CA 1.348 57.380 56.400 -0.613 0.000 0.804 217 E CB -0.113 29.365 29.700 -0.370 0.000 0.745 217 E HN 0.459 nan 8.360 nan 0.000 0.458 218 L N 0.173 120.607 121.223 -1.314 0.000 2.093 218 L HA 0.015 4.358 4.340 0.005 0.000 0.208 218 L C 2.128 178.448 176.870 -0.917 0.000 1.085 218 L CA 2.239 56.324 54.840 -1.259 0.000 0.755 218 L CB -0.836 40.539 42.059 -1.139 0.000 0.904 218 L HN 0.149 nan 8.230 nan 0.000 0.435 219 G N -1.531 106.547 108.800 -1.204 0.000 2.418 219 G HA2 -0.322 3.641 3.960 0.005 0.000 0.217 219 G HA3 -0.322 3.641 3.960 0.005 0.000 0.217 219 G C 1.354 176.020 174.900 -0.390 0.000 1.158 219 G CA 1.052 45.702 45.100 -0.750 0.000 0.771 219 G HN 0.464 nan 8.290 nan 0.000 0.545 220 Y N 1.196 121.121 120.300 -0.624 0.000 2.200 220 Y HA 0.095 4.648 4.550 0.005 0.000 0.290 220 Y C 3.106 178.790 175.900 -0.359 0.000 1.137 220 Y CA 0.664 58.481 58.100 -0.470 0.000 1.163 220 Y CB -0.465 37.706 38.460 -0.483 0.000 0.988 220 Y HN 0.261 nan 8.280 nan 0.000 0.518 221 A N 0.106 122.801 122.820 -0.208 0.000 1.898 221 A HA -0.184 4.139 4.320 0.005 0.000 0.216 221 A C 2.244 179.748 177.584 -0.134 0.000 1.181 221 A CA 1.473 53.414 52.037 -0.160 0.000 0.620 221 A CB -0.554 18.359 19.000 -0.145 0.000 0.819 221 A HN 0.383 nan 8.150 nan 0.000 0.442 222 R N -0.728 119.676 120.500 -0.160 0.000 2.200 222 R HA -0.004 4.339 4.340 0.005 0.000 0.234 222 R C 1.119 177.363 176.300 -0.093 0.000 1.127 222 R CA 1.061 57.105 56.100 -0.092 0.000 0.989 222 R CB -0.326 29.934 30.300 -0.067 0.000 0.869 222 R HN 0.495 nan 8.270 nan 0.000 0.459 223 L N -0.564 120.574 121.223 -0.143 0.000 2.628 223 L HA 0.223 4.566 4.340 0.005 0.000 0.229 223 L C 0.950 177.725 176.870 -0.159 0.000 1.137 223 L CA 0.089 54.830 54.840 -0.166 0.000 0.909 223 L CB 0.437 42.364 42.059 -0.220 0.000 1.137 223 L HN 0.349 nan 8.230 nan 0.000 0.470 224 G N 1.179 109.901 108.800 -0.129 0.000 2.179 224 G HA2 -0.331 3.632 3.960 0.005 0.000 0.257 224 G HA3 -0.331 3.632 3.960 0.005 0.000 0.257 224 G C 0.308 175.124 174.900 -0.139 0.000 1.010 224 G CA -0.054 44.983 45.100 -0.106 0.000 0.736 224 G HN 0.415 nan 8.290 nan 0.000 0.513 225 R N 0.489 120.859 120.500 -0.217 0.000 2.345 225 R HA 0.375 4.718 4.340 0.005 0.000 0.331 225 R C 1.722 177.880 176.300 -0.236 0.000 1.067 225 R CA 0.683 56.578 56.100 -0.342 0.000 0.962 225 R CB 0.271 30.242 30.300 -0.547 0.000 0.987 225 R HN 0.437 nan 8.270 nan 0.000 0.451 226 T N -2.674 111.787 114.554 -0.155 0.000 2.971 226 T HA -0.006 4.347 4.350 0.005 0.000 0.252 226 T C 0.693 175.369 174.700 -0.040 0.000 1.022 226 T CA 0.079 62.131 62.100 -0.080 0.000 0.980 226 T CB 0.255 69.105 68.868 -0.030 0.000 1.044 226 T HN 0.519 nan 8.240 nan 0.000 0.501 227 D N 0.470 120.875 120.400 0.009 0.000 2.440 227 D HA 0.201 4.844 4.640 0.005 0.000 0.216 227 D C 0.025 176.415 176.300 0.149 0.000 1.150 227 D CA -0.699 53.362 54.000 0.102 0.000 0.832 227 D CB -0.390 40.525 40.800 0.192 0.000 0.992 227 D HN 0.715 nan 8.370 nan 0.000 0.502 228 Y N -1.044 119.225 120.300 -0.052 0.000 2.592 228 Y HA 0.637 5.190 4.550 0.005 0.000 0.334 228 Y C -1.392 174.462 175.900 -0.077 0.000 1.136 228 Y CA -1.572 56.400 58.100 -0.212 0.000 1.042 228 Y CB 0.623 38.815 38.460 -0.447 0.000 1.325 228 Y HN -0.114 nan 8.280 nan 0.000 0.457 229 N N 0.847 119.562 118.700 0.026 0.000 2.966 229 N HA 0.655 5.398 4.740 0.005 0.000 0.314 229 N C 0.427 175.943 175.510 0.010 0.000 1.397 229 N CA -0.547 52.462 53.050 -0.068 0.000 0.776 229 N CB 0.979 39.359 38.487 -0.179 0.000 1.576 229 N HN 0.916 nan 8.380 nan 0.000 0.592 230 A N -0.347 122.268 122.820 -0.343 0.000 1.978 230 A HA -0.178 4.145 4.320 0.005 0.000 0.220 230 A C 1.673 179.237 177.584 -0.033 0.000 1.170 230 A CA 1.407 53.346 52.037 -0.162 0.000 0.636 230 A CB -0.852 17.943 19.000 -0.341 0.000 0.810 230 A HN 0.749 nan 8.150 nan 0.000 0.448 231 E N -0.604 119.558 120.200 -0.063 0.000 2.047 231 E HA -0.180 4.173 4.350 0.005 0.000 0.191 231 E C 2.096 178.717 176.600 0.036 0.000 0.987 231 E CA 1.507 57.895 56.400 -0.020 0.000 0.799 231 E CB -0.298 29.380 29.700 -0.038 0.000 0.752 231 E HN 0.728 nan 8.360 nan 0.000 0.449 232 M N 0.372 119.982 119.600 0.017 0.000 2.175 232 M HA -0.133 4.350 4.480 0.005 0.000 0.264 232 M C 2.445 178.893 176.300 0.248 0.000 1.063 232 M CA 0.953 56.265 55.300 0.020 0.000 1.119 232 M CB -0.149 32.262 32.600 -0.314 0.000 1.377 232 M HN -0.046 nan 8.290 nan 0.000 0.415 233 V N 0.417 120.509 119.914 0.295 0.000 2.358 233 V HA -0.228 3.895 4.120 0.005 0.000 0.246 233 V C 2.647 178.947 176.094 0.343 0.000 1.047 233 V CA 1.972 64.533 62.300 0.435 0.000 1.035 233 V CB -1.060 31.040 31.823 0.461 0.000 0.658 233 V HN 0.511 nan 8.190 nan 0.000 0.452 234 A N -0.354 122.576 122.820 0.183 0.000 1.902 234 A HA -0.242 4.081 4.320 0.005 0.000 0.217 234 A C 2.286 179.967 177.584 0.162 0.000 1.181 234 A CA 1.945 54.054 52.037 0.119 0.000 0.623 234 A CB -0.419 18.603 19.000 0.036 0.000 0.818 234 A HN 0.536 nan 8.150 nan 0.000 0.443 235 K N -1.628 118.883 120.400 0.185 0.000 2.057 235 K HA -0.117 4.206 4.320 0.005 0.000 0.207 235 K C 1.775 178.517 176.600 0.237 0.000 1.049 235 K CA 1.532 57.929 56.287 0.183 0.000 0.931 235 K CB -0.331 32.280 32.500 0.185 0.000 0.714 235 K HN 0.519 nan 8.250 nan 0.000 0.440 236 F N 2.223 122.291 119.950 0.195 0.000 2.134 236 F HA -0.160 4.371 4.527 0.005 0.000 0.299 236 F C 2.105 177.980 175.800 0.125 0.000 1.097 236 F CA 1.382 59.482 58.000 0.166 0.000 1.264 236 F CB 0.003 39.108 39.000 0.174 0.000 1.001 236 F HN -0.132 nan 8.300 nan 0.000 0.479 237 R N 0.455 121.048 120.500 0.156 0.000 2.105 237 R HA -0.156 4.187 4.340 0.005 0.000 0.239 237 R C 2.229 178.555 176.300 0.043 0.000 1.135 237 R CA 1.623 57.760 56.100 0.060 0.000 0.967 237 R CB -0.427 29.981 30.300 0.180 0.000 0.861 237 R HN 0.334 nan 8.270 nan 0.000 0.442 238 K N 0.287 120.717 120.400 0.050 0.000 2.097 238 K HA -0.126 4.197 4.320 0.005 0.000 0.205 238 K C 2.143 178.708 176.600 -0.058 0.000 1.050 238 K CA 0.916 57.211 56.287 0.013 0.000 0.938 238 K CB 0.040 32.551 32.500 0.017 0.000 0.718 238 K HN 0.163 nan 8.250 nan 0.000 0.442 239 Q N 0.465 120.217 119.800 -0.080 0.000 2.119 239 Q HA -0.098 4.245 4.340 0.005 0.000 0.201 239 Q C 2.285 178.218 176.000 -0.112 0.000 0.972 239 Q CA 1.024 56.784 55.803 -0.072 0.000 0.847 239 Q CB -0.327 28.400 28.738 -0.018 0.000 0.903 239 Q HN 0.128 nan 8.270 nan 0.000 0.433 240 V N 1.281 121.057 119.914 -0.229 0.000 2.358 240 V HA -0.237 3.886 4.120 0.005 0.000 0.246 240 V C 2.363 178.452 176.094 -0.008 0.000 1.047 240 V CA 2.015 64.221 62.300 -0.158 0.000 1.035 240 V CB -0.558 31.112 31.823 -0.255 0.000 0.658 240 V HN 0.441 nan 8.190 nan 0.000 0.452 241 E N 0.541 120.770 120.200 0.048 0.000 2.077 241 E HA -0.302 4.051 4.350 0.005 0.000 0.193 241 E C 2.298 178.840 176.600 -0.098 0.000 0.989 241 E CA 1.815 58.220 56.400 0.008 0.000 0.800 241 E CB -0.108 29.546 29.700 -0.078 0.000 0.746 241 E HN 0.591 nan 8.360 nan 0.000 0.452 242 K N -0.742 119.555 120.400 -0.172 0.000 2.031 242 K HA -0.143 4.180 4.320 0.005 0.000 0.205 242 K C 2.048 178.467 176.600 -0.303 0.000 1.049 242 K CA 1.479 57.586 56.287 -0.300 0.000 0.939 242 K CB -0.006 32.201 32.500 -0.489 0.000 0.717 242 K HN 0.283 nan 8.250 nan 0.000 0.438 243 H N -0.648 118.399 119.070 -0.038 0.000 2.553 243 H HA 0.132 4.691 4.556 0.005 0.000 0.276 243 H C 1.951 177.261 175.328 -0.030 0.000 0.979 243 H CA 0.874 56.901 56.048 -0.034 0.000 1.268 243 H CB 0.485 30.225 29.762 -0.036 0.000 1.450 243 H HN 0.217 nan 8.280 nan 0.000 0.527 244 I N -0.287 120.330 120.570 0.078 0.000 3.172 244 I HA -0.078 4.095 4.170 0.005 0.000 0.278 244 I C 2.302 178.440 176.117 0.035 0.000 1.174 244 I CA 0.223 61.553 61.300 0.050 0.000 1.445 244 I CB 0.088 38.116 38.000 0.048 0.000 1.175 244 I HN -0.101 nan 8.210 nan 0.000 0.447 245 V N 2.455 122.388 119.914 0.031 0.000 2.282 245 V HA -0.191 3.932 4.120 0.005 0.000 0.249 245 V C -0.264 175.829 176.094 -0.001 0.000 1.057 245 V CA 2.436 64.749 62.300 0.023 0.000 1.032 245 V CB -1.843 29.980 31.823 0.001 0.000 0.645 245 V HN 0.282 nan 8.190 nan 0.000 0.447 246 P HA -0.129 nan 4.420 nan 0.000 0.216 246 P C 1.733 179.031 177.300 -0.003 0.000 1.150 246 P CA 1.322 64.415 63.100 -0.013 0.000 0.837 246 P CB -0.064 31.628 31.700 -0.013 0.000 0.786 247 I N -0.383 120.190 120.570 0.005 0.000 2.252 247 I HA -0.158 4.015 4.170 0.005 0.000 0.245 247 I C 2.245 178.363 176.117 0.001 0.000 1.102 247 I CA 1.298 62.599 61.300 0.003 0.000 1.385 247 I CB -2.070 35.929 38.000 -0.001 0.000 1.064 247 I HN -0.101 nan 8.210 nan 0.000 0.414 248 A N 0.641 123.465 122.820 0.007 0.000 1.902 248 A HA -0.140 4.183 4.320 0.005 0.000 0.217 248 A C 2.586 180.170 177.584 -0.000 0.000 1.181 248 A CA 1.819 53.861 52.037 0.008 0.000 0.623 248 A CB -1.021 17.994 19.000 0.025 0.000 0.818 248 A HN 0.236 nan 8.150 nan 0.000 0.443 249 V N 0.234 120.144 119.914 -0.006 0.000 2.287 249 V HA -0.299 3.824 4.120 0.005 0.000 0.248 249 V C 2.475 178.562 176.094 -0.012 0.000 1.053 249 V CA 2.434 64.725 62.300 -0.016 0.000 1.027 249 V CB -0.654 31.154 31.823 -0.025 0.000 0.646 249 V HN 0.559 nan 8.190 nan 0.000 0.447 250 K N -0.445 119.952 120.400 -0.006 0.000 2.097 250 K HA -0.103 4.220 4.320 0.005 0.000 0.206 250 K C 2.112 178.719 176.600 0.011 0.000 1.049 250 K CA 1.222 57.509 56.287 0.001 0.000 0.933 250 K CB -0.267 32.236 32.500 0.005 0.000 0.717 250 K HN 0.364 nan 8.250 nan 0.000 0.442 251 L N 0.643 121.873 121.223 0.011 0.000 2.093 251 L HA -0.164 4.179 4.340 0.005 0.000 0.208 251 L C 2.509 179.390 176.870 0.017 0.000 1.085 251 L CA 0.947 55.799 54.840 0.021 0.000 0.755 251 L CB -0.217 41.842 42.059 -0.001 0.000 0.904 251 L HN 0.130 nan 8.230 nan 0.000 0.435 252 R N -0.095 120.406 120.500 0.001 0.000 2.092 252 R HA -0.168 4.175 4.340 0.005 0.000 0.231 252 R C 2.080 178.375 176.300 -0.008 0.000 1.119 252 R CA 1.140 57.235 56.100 -0.009 0.000 0.970 252 R CB -0.474 29.812 30.300 -0.023 0.000 0.864 252 R HN 0.305 nan 8.270 nan 0.000 0.440 253 E N 1.153 121.349 120.200 -0.007 0.000 2.106 253 E HA -0.158 4.195 4.350 0.005 0.000 0.192 253 E C 1.973 178.575 176.600 0.004 0.000 0.984 253 E CA 1.309 57.705 56.400 -0.007 0.000 0.806 253 E CB -0.159 29.536 29.700 -0.008 0.000 0.750 253 E HN 0.188 nan 8.360 nan 0.000 0.458 254 R N 0.018 120.528 120.500 0.017 0.000 2.092 254 R HA -0.145 4.198 4.340 0.005 0.000 0.231 254 R C 2.482 178.797 176.300 0.025 0.000 1.119 254 R CA 1.706 57.824 56.100 0.030 0.000 0.970 254 R CB -0.234 30.103 30.300 0.062 0.000 0.864 254 R HN 0.353 nan 8.270 nan 0.000 0.440 255 Q N 0.390 120.203 119.800 0.021 0.000 2.050 255 Q HA -0.219 4.124 4.340 0.005 0.000 0.202 255 Q C 2.248 178.247 176.000 -0.002 0.000 0.980 255 Q CA 1.547 57.347 55.803 -0.004 0.000 0.840 255 Q CB -0.126 28.604 28.738 -0.015 0.000 0.898 255 Q HN 0.267 nan 8.270 nan 0.000 0.424 256 R N 0.479 120.980 120.500 0.002 0.000 2.094 256 R HA -0.226 4.117 4.340 0.005 0.000 0.239 256 R C 2.105 178.414 176.300 0.015 0.000 1.137 256 R CA 2.026 58.130 56.100 0.006 0.000 0.943 256 R CB -0.296 30.000 30.300 -0.007 0.000 0.850 256 R HN 0.393 nan 8.270 nan 0.000 0.433 257 E N 0.070 120.276 120.200 0.010 0.000 2.077 257 E HA -0.238 4.115 4.350 0.005 0.000 0.193 257 E C 2.215 178.826 176.600 0.017 0.000 0.989 257 E CA 1.108 57.515 56.400 0.012 0.000 0.800 257 E CB -0.032 29.672 29.700 0.006 0.000 0.746 257 E HN 0.270 nan 8.360 nan 0.000 0.452 258 R N 0.772 121.279 120.500 0.012 0.000 2.081 258 R HA -0.133 4.210 4.340 0.005 0.000 0.235 258 R C 2.477 178.800 176.300 0.038 0.000 1.131 258 R CA 1.804 57.912 56.100 0.013 0.000 0.960 258 R CB -0.404 29.890 30.300 -0.010 0.000 0.856 258 R HN 0.383 nan 8.270 nan 0.000 0.436 259 I N -2.960 117.641 120.570 0.051 0.000 3.684 259 I HA 0.326 4.499 4.170 0.005 0.000 0.304 259 I C 0.918 177.106 176.117 0.119 0.000 1.278 259 I CA 0.697 62.070 61.300 0.121 0.000 1.272 259 I CB 0.312 38.436 38.000 0.206 0.000 1.029 259 I HN 0.324 nan 8.210 nan 0.000 0.458 260 G N 1.965 110.808 108.800 0.072 0.000 2.168 260 G HA2 -0.265 3.698 3.960 0.005 0.000 0.263 260 G HA3 -0.265 3.698 3.960 0.005 0.000 0.263 260 G C 0.334 175.262 174.900 0.048 0.000 0.977 260 G CA 0.350 45.483 45.100 0.056 0.000 0.659 260 G HN 0.764 nan 8.290 nan 0.000 0.533 261 V N -2.344 117.599 119.914 0.049 0.000 2.785 261 V HA 0.688 4.811 4.120 0.005 0.000 0.300 261 V C 1.475 177.578 176.094 0.016 0.000 1.062 261 V CA 0.515 62.835 62.300 0.034 0.000 1.029 261 V CB 1.783 33.625 31.823 0.031 0.000 1.024 261 V HN 0.317 nan 8.190 nan 0.000 0.477 262 E N 1.760 121.966 120.200 0.011 0.000 2.072 262 E HA -0.057 4.296 4.350 0.005 0.000 0.191 262 E C 0.317 176.911 176.600 -0.010 0.000 0.985 262 E CA 1.090 57.492 56.400 0.003 0.000 0.801 262 E CB 0.243 29.947 29.700 0.007 0.000 0.750 262 E HN 0.773 nan 8.360 nan 0.000 0.452 263 K N 0.599 120.985 120.400 -0.022 0.000 2.507 263 K HA 0.273 4.596 4.320 0.005 0.000 0.251 263 K C -1.405 175.149 176.600 -0.077 0.000 0.943 263 K CA -0.739 55.520 56.287 -0.046 0.000 0.794 263 K CB 2.163 34.633 32.500 -0.049 0.000 1.188 263 K HN -0.042 nan 8.250 nan 0.000 0.428 264 L N 4.263 125.438 121.223 -0.079 0.000 2.433 264 L HA 0.160 4.503 4.340 0.005 0.000 0.284 264 L C -0.509 176.261 176.870 -0.167 0.000 1.120 264 L CA 0.520 55.300 54.840 -0.099 0.000 0.879 264 L CB -0.227 41.793 42.059 -0.065 0.000 1.232 264 L HN 0.446 nan 8.230 nan 0.000 0.454 265 K N 3.511 123.737 120.400 -0.289 0.000 2.148 265 K HA 0.149 4.472 4.320 0.005 0.000 0.239 265 K C 0.785 177.185 176.600 -0.333 0.000 1.018 265 K CA -0.029 56.020 56.287 -0.397 0.000 0.923 265 K CB 0.527 32.540 32.500 -0.811 0.000 1.117 265 K HN 0.600 nan 8.250 nan 0.000 0.477 266 Y N -0.445 119.661 120.300 -0.324 0.000 2.274 266 Y HA -0.260 4.293 4.550 0.005 0.000 0.290 266 Y C 1.622 177.538 175.900 0.027 0.000 1.145 266 Y CA 0.860 58.874 58.100 -0.143 0.000 1.203 266 Y CB -0.696 37.755 38.460 -0.014 0.000 0.984 266 Y HN 0.635 nan 8.280 nan 0.000 0.533 267 Y N -0.713 119.220 120.300 -0.612 0.000 2.578 267 Y HA 0.241 4.794 4.550 0.005 0.000 0.297 267 Y C 0.615 176.436 175.900 -0.132 0.000 1.176 267 Y CA -0.370 57.481 58.100 -0.414 0.000 1.315 267 Y CB -0.579 37.562 38.460 -0.532 0.000 1.031 267 Y HN 0.144 nan 8.280 nan 0.000 0.524 268 D N 0.510 120.857 120.400 -0.089 0.000 2.423 268 D HA -0.035 4.608 4.640 0.005 0.000 0.208 268 D C 1.399 177.754 176.300 0.092 0.000 1.068 268 D CA 0.335 54.357 54.000 0.038 0.000 0.860 268 D CB 0.116 40.888 40.800 -0.047 0.000 0.992 268 D HN 0.543 nan 8.370 nan 0.000 0.504 269 E N 1.310 121.539 120.200 0.048 0.000 2.160 269 E HA -0.135 4.218 4.350 0.005 0.000 0.195 269 E C 1.704 178.370 176.600 0.111 0.000 0.991 269 E CA 1.029 57.468 56.400 0.065 0.000 0.810 269 E CB 0.050 29.780 29.700 0.050 0.000 0.742 269 E HN 0.132 nan 8.360 nan 0.000 0.466 270 A N 0.489 123.402 122.820 0.155 0.000 2.251 270 A HA 0.017 4.340 4.320 0.005 0.000 0.209 270 A C 0.408 178.100 177.584 0.180 0.000 1.187 270 A CA -0.147 51.990 52.037 0.167 0.000 0.823 270 A CB -0.076 19.029 19.000 0.175 0.000 0.846 270 A HN 0.160 nan 8.150 nan 0.000 0.486 271 F N 0.504 120.471 119.950 0.028 0.000 2.334 271 F HA 0.422 4.952 4.527 0.005 0.000 0.367 271 F C 0.776 176.551 175.800 -0.040 0.000 1.115 271 F CA -0.684 57.323 58.000 0.013 0.000 1.116 271 F CB 1.341 40.362 39.000 0.035 0.000 1.230 271 F HN -0.117 nan 8.300 nan 0.000 0.484 272 V N 5.377 125.012 119.914 -0.465 0.000 2.992 272 V HA 0.084 4.207 4.120 0.005 0.000 0.250 272 V C -0.205 175.294 176.094 -0.990 0.000 1.090 272 V CA 0.698 62.621 62.300 -0.628 0.000 1.101 272 V CB -0.649 30.805 31.823 -0.616 0.000 0.743 272 V HN 0.430 nan 8.190 nan 0.000 0.468 273 F N -0.127 119.536 119.950 -0.478 0.000 2.578 273 F HA 0.481 5.011 4.527 0.005 0.000 0.311 273 F C -1.741 173.796 175.800 -0.440 0.000 1.094 273 F CA -2.245 55.557 58.000 -0.330 0.000 0.923 273 F CB 1.549 40.418 39.000 -0.218 0.000 1.230 273 F HN -0.236 nan 8.300 nan 0.000 0.450 274 P HA -0.130 nan 4.420 nan 0.000 0.220 274 P C 1.008 178.425 177.300 0.194 0.000 1.148 274 P CA 1.600 64.815 63.100 0.191 0.000 0.803 274 P CB -0.177 31.621 31.700 0.163 0.000 0.782 275 T N -3.971 110.645 114.554 0.103 0.000 3.194 275 T HA 0.420 4.773 4.350 0.005 0.000 0.251 275 T C 0.937 175.679 174.700 0.071 0.000 1.132 275 T CA 0.136 62.282 62.100 0.076 0.000 1.028 275 T CB -0.879 67.995 68.868 0.010 0.000 0.976 275 T HN 0.375 nan 8.240 nan 0.000 0.535 276 G N 1.202 110.031 108.800 0.049 0.000 2.675 276 G HA2 -0.100 3.863 3.960 0.005 0.000 0.686 276 G HA3 -0.100 3.863 3.960 0.005 0.000 0.686 276 G C -1.020 173.873 174.900 -0.011 0.000 1.215 276 G CA -1.131 43.996 45.100 0.046 0.000 0.777 276 G HN 0.399 nan 8.290 nan 0.000 0.638 277 N N 1.842 120.534 118.700 -0.012 0.000 2.503 277 N HA 0.500 5.243 4.740 0.005 0.000 0.267 277 N C -1.792 173.734 175.510 0.027 0.000 1.214 277 N CA -0.877 52.187 53.050 0.022 0.000 0.959 277 N CB 0.695 39.150 38.487 -0.053 0.000 1.142 277 N HN 0.536 nan 8.380 nan 0.000 0.455 278 P HA 0.095 nan 4.420 nan 0.000 0.268 278 P C -0.655 176.750 177.300 0.175 0.000 1.205 278 P CA 0.200 63.310 63.100 0.017 0.000 0.771 278 P CB 0.632 32.229 31.700 -0.172 0.000 0.858 279 M N 3.505 123.284 119.600 0.298 0.000 2.393 279 M HA 0.360 4.843 4.480 0.005 0.000 0.299 279 M C -2.579 173.820 176.300 0.166 0.000 1.103 279 M CA -2.628 52.813 55.300 0.236 0.000 0.910 279 M CB 2.253 34.891 32.600 0.064 0.000 1.659 279 M HN 0.145 nan 8.290 nan 0.000 0.445 280 P HA 0.088 nan 4.420 nan 0.000 0.268 280 P C -0.310 176.829 177.300 -0.268 0.000 1.204 280 P CA -0.114 62.787 63.100 -0.333 0.000 0.768 280 P CB 0.593 32.117 31.700 -0.293 0.000 0.842 281 K N 1.804 121.969 120.400 -0.393 0.000 2.790 281 K HA 0.352 4.675 4.320 0.005 0.000 0.229 281 K C 0.971 176.699 176.600 -1.454 0.000 1.040 281 K CA 0.027 55.884 56.287 -0.716 0.000 1.211 281 K CB -0.462 31.739 32.500 -0.498 0.000 1.002 281 K HN 0.742 nan 8.250 nan 0.000 0.479 282 G N 0.665 108.791 108.800 -1.124 0.000 2.441 282 G HA2 0.215 4.178 3.960 0.005 0.000 0.294 282 G HA3 0.215 4.178 3.960 0.005 0.000 0.294 282 G C -1.571 173.221 174.900 -0.180 0.000 1.393 282 G CA -0.845 43.675 45.100 -0.967 0.000 0.796 282 G HN 0.132 nan 8.290 nan 0.000 0.494 283 D N -0.385 120.014 120.400 -0.001 0.000 2.447 283 D HA 0.551 5.194 4.640 0.005 0.000 0.265 283 D C 1.817 178.272 176.300 0.258 0.000 1.250 283 D CA 0.341 54.405 54.000 0.107 0.000 1.046 283 D CB 0.376 41.218 40.800 0.069 0.000 1.095 283 D HN 0.733 nan 8.370 nan 0.000 0.555 284 A N 0.050 123.019 122.820 0.249 0.000 1.892 284 A HA -0.319 4.004 4.320 0.005 0.000 0.218 284 A C 1.912 179.649 177.584 0.255 0.000 1.188 284 A CA 2.205 54.439 52.037 0.329 0.000 0.631 284 A CB -1.455 17.653 19.000 0.180 0.000 0.822 284 A HN 0.722 nan 8.150 nan 0.000 0.447 285 N N -2.157 116.650 118.700 0.177 0.000 2.166 285 N HA -0.208 4.535 4.740 0.005 0.000 0.186 285 N C 1.536 177.162 175.510 0.192 0.000 1.019 285 N CA 1.382 54.516 53.050 0.139 0.000 0.856 285 N CB -0.247 38.295 38.487 0.092 0.000 0.993 285 N HN 0.772 nan 8.380 nan 0.000 0.426 286 W N 1.857 123.187 121.300 0.050 0.000 2.363 286 W HA 0.014 4.677 4.660 0.005 0.000 0.296 286 W C 1.619 178.180 176.519 0.070 0.000 1.212 286 W CA 0.921 58.285 57.345 0.032 0.000 1.260 286 W CB -0.124 29.338 29.460 0.004 0.000 1.131 286 W HN -0.034 nan 8.180 nan 0.000 0.530 287 I N 0.131 120.923 120.570 0.370 0.000 2.315 287 I HA -0.305 3.868 4.170 0.005 0.000 0.248 287 I C 2.261 178.523 176.117 0.242 0.000 1.117 287 I CA 1.275 62.761 61.300 0.310 0.000 1.404 287 I CB -0.524 37.701 38.000 0.374 0.000 1.071 287 I HN -0.043 nan 8.210 nan 0.000 0.419 288 I N 0.564 121.275 120.570 0.235 0.000 2.179 288 I HA -0.291 3.882 4.170 0.005 0.000 0.242 288 I C 2.631 178.861 176.117 0.188 0.000 1.088 288 I CA 1.341 62.799 61.300 0.264 0.000 1.357 288 I CB -0.333 37.762 38.000 0.159 0.000 1.051 288 I HN 0.218 nan 8.210 nan 0.000 0.409 289 E N 1.602 121.811 120.200 0.015 0.000 2.058 289 E HA -0.231 4.122 4.350 0.005 0.000 0.194 289 E C 1.849 178.329 176.600 -0.200 0.000 0.997 289 E CA 1.643 57.993 56.400 -0.084 0.000 0.801 289 E CB -0.269 29.336 29.700 -0.159 0.000 0.746 289 E HN 0.358 nan 8.360 nan 0.000 0.450 290 N N -0.305 118.154 118.700 -0.401 0.000 2.381 290 N HA -0.078 4.665 4.740 0.005 0.000 0.182 290 N C 1.671 176.934 175.510 -0.412 0.000 1.025 290 N CA 1.085 53.767 53.050 -0.614 0.000 0.888 290 N CB -0.240 37.545 38.487 -1.170 0.000 0.965 290 N HN 0.343 nan 8.380 nan 0.000 0.438 291 G N 1.282 110.028 108.800 -0.089 0.000 2.403 291 G HA2 -0.216 3.747 3.960 0.005 0.000 0.216 291 G HA3 -0.216 3.747 3.960 0.005 0.000 0.216 291 G C 1.577 176.227 174.900 -0.416 0.000 1.154 291 G CA 0.410 45.372 45.100 -0.229 0.000 0.784 291 G HN 0.274 nan 8.290 nan 0.000 0.538 292 K N 0.668 121.061 120.400 -0.012 0.000 2.026 292 K HA -0.082 4.241 4.320 0.005 0.000 0.208 292 K C 2.386 178.941 176.600 -0.075 0.000 1.048 292 K CA 1.520 57.897 56.287 0.149 0.000 0.929 292 K CB -0.228 32.383 32.500 0.186 0.000 0.713 292 K HN 0.265 nan 8.250 nan 0.000 0.439 293 K N 0.755 121.049 120.400 -0.176 0.000 2.026 293 K HA -0.186 4.137 4.320 0.005 0.000 0.208 293 K C 2.309 178.708 176.600 -0.334 0.000 1.048 293 K CA 1.716 57.870 56.287 -0.221 0.000 0.929 293 K CB -0.162 32.184 32.500 -0.256 0.000 0.713 293 K HN 0.219 nan 8.250 nan 0.000 0.439 294 M N -0.257 119.049 119.600 -0.489 0.000 2.065 294 M HA -0.221 4.262 4.480 0.005 0.000 0.259 294 M C 1.563 177.303 176.300 -0.932 0.000 1.069 294 M CA 1.756 56.561 55.300 -0.825 0.000 1.110 294 M CB -0.206 31.934 32.600 -0.766 0.000 1.328 294 M HN 0.146 nan 8.290 nan 0.000 0.405 295 Y N 1.092 121.048 120.300 -0.574 0.000 2.421 295 Y HA -0.105 4.448 4.550 0.005 0.000 0.292 295 Y C 2.181 177.872 175.900 -0.349 0.000 1.136 295 Y CA 1.330 59.136 58.100 -0.490 0.000 1.255 295 Y CB -0.520 37.718 38.460 -0.370 0.000 0.991 295 Y HN 0.446 nan 8.280 nan 0.000 0.552 296 E N -0.421 119.700 120.200 -0.131 0.000 2.216 296 E HA -0.136 4.217 4.350 0.005 0.000 0.192 296 E C 1.718 178.237 176.600 -0.136 0.000 0.988 296 E CA 0.747 57.098 56.400 -0.080 0.000 0.834 296 E CB -0.005 29.670 29.700 -0.042 0.000 0.772 296 E HN 0.584 nan 8.360 nan 0.000 0.479 297 E N 0.793 120.844 120.200 -0.249 0.000 2.122 297 E HA -0.055 4.298 4.350 0.005 0.000 0.190 297 E C 2.151 178.595 176.600 -0.260 0.000 0.977 297 E CA 0.070 56.359 56.400 -0.185 0.000 0.820 297 E CB 0.127 29.775 29.700 -0.086 0.000 0.770 297 E HN 0.153 nan 8.360 nan 0.000 0.462 298 L N 0.667 121.509 121.223 -0.635 0.000 1.989 298 L HA -0.127 4.216 4.340 0.005 0.000 0.211 298 L C 0.684 177.289 176.870 -0.441 0.000 1.071 298 L CA 1.189 55.600 54.840 -0.714 0.000 0.749 298 L CB 0.200 41.662 42.059 -0.995 0.000 0.890 298 L HN 0.096 nan 8.230 nan 0.000 0.431 299 S N -4.434 111.072 115.700 -0.323 0.000 2.578 299 S HA 0.360 4.833 4.470 0.005 0.000 0.272 299 S C -2.451 172.151 174.600 0.002 0.000 1.145 299 S CA -0.949 57.164 58.200 -0.145 0.000 0.835 299 S CB 1.213 64.316 63.200 -0.161 0.000 1.104 299 S HN -0.194 nan 8.310 nan 0.000 0.458 300 P HA 0.061 nan 4.420 nan 0.000 0.221 300 P C 0.851 178.259 177.300 0.181 0.000 1.150 300 P CA 1.105 64.274 63.100 0.115 0.000 0.800 300 P CB 0.056 31.828 31.700 0.119 0.000 0.787 301 E N -0.739 119.620 120.200 0.264 0.000 2.047 301 E HA -0.140 4.213 4.350 0.005 0.000 0.191 301 E C 2.025 178.883 176.600 0.430 0.000 0.987 301 E CA 2.007 58.648 56.400 0.401 0.000 0.799 301 E CB -1.440 28.598 29.700 0.565 0.000 0.752 301 E HN 0.353 nan 8.360 nan 0.000 0.449 302 T N -1.952 112.717 114.554 0.191 0.000 2.867 302 T HA -0.039 4.314 4.350 0.005 0.000 0.268 302 T C 2.116 176.905 174.700 0.148 0.000 1.057 302 T CA 0.941 63.030 62.100 -0.018 0.000 1.136 302 T CB -0.730 67.937 68.868 -0.336 0.000 0.874 302 T HN 0.213 nan 8.240 nan 0.000 0.466 303 G N 1.368 110.243 108.800 0.125 0.000 2.421 303 G HA2 -0.232 3.731 3.960 0.005 0.000 0.216 303 G HA3 -0.232 3.731 3.960 0.005 0.000 0.216 303 G C 1.442 176.433 174.900 0.152 0.000 1.171 303 G CA 0.911 46.087 45.100 0.126 0.000 0.775 303 G HN 0.657 nan 8.290 nan 0.000 0.543 304 E N -0.341 119.968 120.200 0.182 0.000 2.077 304 E HA -0.169 4.184 4.350 0.005 0.000 0.193 304 E C 2.116 178.788 176.600 0.119 0.000 0.989 304 E CA 1.036 57.547 56.400 0.184 0.000 0.800 304 E CB -0.314 29.533 29.700 0.245 0.000 0.746 304 E HN 0.383 nan 8.360 nan 0.000 0.452 305 F N 0.671 120.580 119.950 -0.068 0.000 2.069 305 F HA -0.224 4.306 4.527 0.005 0.000 0.298 305 F C 1.953 177.690 175.800 -0.104 0.000 1.113 305 F CA 1.629 59.388 58.000 -0.401 0.000 1.214 305 F CB -0.748 38.166 39.000 -0.143 0.000 0.978 305 F HN 0.075 nan 8.300 nan 0.000 0.474 306 F N 1.518 121.073 119.950 -0.658 0.000 2.186 306 F HA -0.046 4.484 4.527 0.005 0.000 0.299 306 F C 2.551 178.155 175.800 -0.327 0.000 1.090 306 F CA 1.568 59.161 58.000 -0.677 0.000 1.307 306 F CB -0.564 38.292 39.000 -0.239 0.000 1.019 306 F HN -0.105 nan 8.300 nan 0.000 0.489 307 R N -1.499 118.953 120.500 -0.081 0.000 2.105 307 R HA -0.252 4.091 4.340 0.005 0.000 0.239 307 R C 2.150 178.399 176.300 -0.085 0.000 1.135 307 R CA 1.844 57.904 56.100 -0.068 0.000 0.967 307 R CB -1.032 29.288 30.300 0.035 0.000 0.861 307 R HN 0.383 nan 8.270 nan 0.000 0.442 308 Y N 1.132 121.337 120.300 -0.159 0.000 2.181 308 Y HA -0.227 4.326 4.550 0.004 0.000 0.288 308 Y C 2.277 178.147 175.900 -0.050 0.000 1.146 308 Y CA 1.541 59.638 58.100 -0.004 0.000 1.164 308 Y CB -0.004 38.469 38.460 0.023 0.000 0.982 308 Y HN -0.083 nan 8.280 nan 0.000 0.515 309 M N -0.349 119.082 119.600 -0.282 0.000 2.159 309 M HA -0.183 4.300 4.480 0.005 0.000 0.263 309 M C 2.245 178.289 176.300 -0.427 0.000 1.063 309 M CA 1.488 56.547 55.300 -0.402 0.000 1.110 309 M CB -1.135 31.044 32.600 -0.700 0.000 1.374 309 M HN 0.377 nan 8.290 nan 0.000 0.411 310 I N -0.215 120.059 120.570 -0.493 0.000 2.163 310 I HA -0.276 3.897 4.170 0.005 0.000 0.240 310 I C 2.517 178.470 176.117 -0.272 0.000 1.081 310 I CA 1.203 62.273 61.300 -0.382 0.000 1.353 310 I CB -0.464 37.334 38.000 -0.336 0.000 1.054 310 I HN 0.371 nan 8.210 nan 0.000 0.407 311 E N 0.713 120.754 120.200 -0.265 0.000 2.086 311 E HA -0.293 4.060 4.350 0.005 0.000 0.200 311 E C 1.531 177.858 176.600 -0.455 0.000 1.012 311 E CA 1.873 58.071 56.400 -0.335 0.000 0.812 311 E CB -0.045 29.437 29.700 -0.364 0.000 0.743 311 E HN 0.613 nan 8.360 nan 0.000 0.453 312 H N -0.099 118.818 119.070 -0.254 0.000 2.517 312 H HA 0.205 4.764 4.556 0.005 0.000 0.282 312 H C -0.457 174.777 175.328 -0.157 0.000 1.023 312 H CA 0.493 56.429 56.048 -0.188 0.000 1.169 312 H CB 0.321 29.958 29.762 -0.208 0.000 1.454 312 H HN 0.188 nan 8.280 nan 0.000 0.556 313 E N 0.675 120.805 120.200 -0.117 0.000 2.297 313 E HA -0.220 4.133 4.350 0.005 0.000 0.228 313 E C -0.517 176.017 176.600 -0.110 0.000 1.213 313 E CA 0.074 56.401 56.400 -0.122 0.000 0.712 313 E CB -1.595 28.065 29.700 -0.067 0.000 1.202 313 E HN 0.581 nan 8.360 nan 0.000 0.376 314 L N 0.257 121.363 121.223 -0.195 0.000 2.968 314 L HA 0.293 4.636 4.340 0.005 0.000 0.235 314 L C 0.381 176.673 176.870 -0.963 0.000 1.323 314 L CA 0.435 55.089 54.840 -0.310 0.000 1.159 314 L CB -0.274 41.766 42.059 -0.033 0.000 1.523 314 L HN 0.204 nan 8.230 nan 0.000 0.468 315 M N -0.225 118.830 119.600 -0.909 0.000 2.413 315 M HA 0.326 4.809 4.480 0.005 0.000 0.287 315 M C -1.470 174.485 176.300 -0.575 0.000 1.186 315 M CA -0.406 54.372 55.300 -0.870 0.000 0.927 315 M CB 3.259 35.560 32.600 -0.499 0.000 1.715 315 M HN -0.124 nan 8.290 nan 0.000 0.478 316 D N 3.493 123.595 120.400 -0.496 0.000 2.330 316 D HA 0.371 5.014 4.640 0.005 0.000 0.249 316 D C -0.362 175.653 176.300 -0.475 0.000 1.306 316 D CA -0.093 53.726 54.000 -0.302 0.000 0.956 316 D CB 1.189 41.957 40.800 -0.053 0.000 1.261 316 D HN 0.668 nan 8.370 nan 0.000 0.544 317 L N 1.458 122.352 121.223 -0.549 0.000 2.554 317 L HA 0.244 4.587 4.340 0.005 0.000 0.225 317 L C 0.620 177.043 176.870 -0.745 0.000 1.104 317 L CA 0.171 54.519 54.840 -0.820 0.000 0.866 317 L CB 0.540 41.812 42.059 -1.313 0.000 1.047 317 L HN 0.100 nan 8.230 nan 0.000 0.468 318 V N 0.431 120.080 119.914 -0.441 0.000 2.612 318 V HA 0.536 4.659 4.120 0.005 0.000 0.301 318 V C 0.600 176.591 176.094 -0.172 0.000 1.046 318 V CA -1.065 61.108 62.300 -0.212 0.000 0.946 318 V CB 1.541 33.293 31.823 -0.118 0.000 1.003 318 V HN 0.152 nan 8.190 nan 0.000 0.459 319 A N 4.428 127.204 122.820 -0.073 0.000 2.488 319 A HA 0.540 4.863 4.320 0.005 0.000 0.249 319 A C 0.079 177.627 177.584 -0.061 0.000 1.083 319 A CA 0.064 52.060 52.037 -0.068 0.000 0.768 319 A CB -0.051 18.940 19.000 -0.015 0.000 1.017 319 A HN 0.881 nan 8.150 nan 0.000 0.496 320 K N 1.173 121.532 120.400 -0.069 0.000 2.480 320 K HA 0.374 4.697 4.320 0.005 0.000 0.258 320 K C -0.655 175.921 176.600 -0.040 0.000 0.990 320 K CA -0.974 55.283 56.287 -0.049 0.000 0.857 320 K CB 2.094 34.562 32.500 -0.054 0.000 1.384 320 K HN 0.700 nan 8.250 nan 0.000 0.446 321 K N 0.530 120.913 120.400 -0.028 0.000 2.451 321 K HA 0.031 4.354 4.320 0.005 0.000 0.280 321 K C 0.613 177.197 176.600 -0.028 0.000 1.020 321 K CA 1.450 57.721 56.287 -0.027 0.000 1.008 321 K CB 0.021 32.513 32.500 -0.012 0.000 0.917 321 K HN 0.764 nan 8.250 nan 0.000 0.478 322 G N 3.022 111.798 108.800 -0.040 0.000 2.184 322 G HA2 -0.341 3.622 3.960 0.005 0.000 0.264 322 G HA3 -0.341 3.622 3.960 0.005 0.000 0.264 322 G C 0.014 174.890 174.900 -0.040 0.000 0.975 322 G CA 0.730 45.806 45.100 -0.039 0.000 0.642 322 G HN 0.661 nan 8.290 nan 0.000 0.536 323 K N 0.977 121.360 120.400 -0.027 0.000 2.249 323 K HA 0.687 5.010 4.320 0.005 0.000 0.280 323 K C 0.988 177.626 176.600 0.063 0.000 1.033 323 K CA -0.012 56.287 56.287 0.020 0.000 0.946 323 K CB 0.621 33.110 32.500 -0.018 0.000 1.005 323 K HN 0.606 nan 8.250 nan 0.000 0.469 324 A N 2.801 125.716 122.820 0.159 0.000 2.483 324 A HA 0.147 4.470 4.320 0.005 0.000 0.238 324 A C 0.107 177.855 177.584 0.272 0.000 1.070 324 A CA 0.010 52.137 52.037 0.151 0.000 0.770 324 A CB 0.054 19.095 19.000 0.068 0.000 1.008 324 A HN 0.904 nan 8.150 nan 0.000 0.497 325 S N 1.458 117.267 115.700 0.180 0.000 2.634 325 S HA 0.644 5.117 4.470 0.005 0.000 0.261 325 S C 0.989 175.765 174.600 0.294 0.000 1.271 325 S CA 0.201 58.514 58.200 0.188 0.000 0.985 325 S CB 0.419 63.692 63.200 0.121 0.000 0.968 325 S HN 2.691 nan 8.310 nan 0.000 0.568 326 G N 0.349 109.295 108.800 0.243 0.000 2.528 326 G HA2 0.308 4.271 3.960 0.005 0.000 0.262 326 G HA3 0.308 4.271 3.960 0.005 0.000 0.262 326 G C 0.097 175.207 174.900 0.350 0.000 1.200 326 G CA 0.041 45.303 45.100 0.271 0.000 0.951 326 G HN 2.125 nan 8.290 nan 0.000 0.566 327 G N -2.060 106.978 108.800 0.396 0.000 2.660 327 G HA2 0.975 4.938 3.960 0.005 0.000 0.290 327 G HA3 0.975 4.938 3.960 0.005 0.000 0.290 327 G C -1.056 174.154 174.900 0.517 0.000 1.432 327 G CA 0.410 45.776 45.100 0.443 0.000 0.807 327 G HN 2.352 nan 8.290 nan 0.000 0.485 328 Y N -2.817 117.757 120.300 0.457 0.000 2.814 328 Y HA 0.744 5.297 4.550 0.005 0.000 0.348 328 Y C -1.221 174.923 175.900 0.408 0.000 1.245 328 Y CA -1.978 56.343 58.100 0.368 0.000 1.086 328 Y CB 0.833 39.434 38.460 0.235 0.000 1.373 328 Y HN 1.046 nan 8.280 nan 0.000 0.451 329 C N 1.532 121.226 119.300 0.657 0.000 2.609 329 C HA 0.883 5.346 4.460 0.005 0.000 0.313 329 C C -0.529 174.816 174.990 0.592 0.000 1.175 329 C CA 0.547 59.939 59.018 0.624 0.000 1.434 329 C CB 1.114 29.226 27.740 0.619 0.000 2.005 329 C HN 1.144 nan 8.230 nan 0.000 0.471 330 T N 2.527 117.512 114.554 0.720 0.000 2.716 330 T HA 0.703 5.056 4.350 0.005 0.000 0.286 330 T C -2.125 173.093 174.700 0.863 0.000 1.052 330 T CA -0.211 62.281 62.100 0.654 0.000 1.024 330 T CB 1.615 70.729 68.868 0.410 0.000 1.349 330 T HN 0.763 nan 8.240 nan 0.000 0.525 331 Y N 1.030 121.695 120.300 0.608 0.000 2.421 331 Y HA 0.669 5.221 4.550 0.005 0.000 0.339 331 Y C -1.304 174.796 175.900 0.333 0.000 0.996 331 Y CA -1.507 56.860 58.100 0.444 0.000 1.046 331 Y CB 1.149 39.797 38.460 0.314 0.000 1.226 331 Y HN 0.548 nan 8.280 nan 0.000 0.445 332 I N 6.468 126.949 120.570 -0.148 0.000 2.412 332 I HA 0.207 4.380 4.170 0.005 0.000 0.279 332 I C 1.120 176.936 176.117 -0.502 0.000 1.063 332 I CA -0.311 60.916 61.300 -0.123 0.000 1.193 332 I CB 1.226 39.345 38.000 0.197 0.000 1.370 332 I HN 0.704 nan 8.210 nan 0.000 0.479 333 E N 4.262 124.110 120.200 -0.587 0.000 2.070 333 E HA -0.248 4.105 4.350 0.005 0.000 0.197 333 E C 1.333 177.774 176.600 -0.264 0.000 1.004 333 E CA 1.880 57.975 56.400 -0.508 0.000 0.805 333 E CB 0.198 29.812 29.700 -0.143 0.000 0.744 333 E HN 0.597 nan 8.360 nan 0.000 0.451 334 N N -0.334 118.235 118.700 -0.219 0.000 2.205 334 N HA -0.180 4.563 4.740 0.005 0.000 0.186 334 N C 1.168 176.378 175.510 -0.501 0.000 1.015 334 N CA 1.120 53.966 53.050 -0.341 0.000 0.862 334 N CB -0.424 37.809 38.487 -0.423 0.000 0.986 334 N HN 0.325 nan 8.380 nan 0.000 0.429 335 Y N 0.509 120.639 120.300 -0.285 0.000 2.485 335 Y HA 0.227 4.779 4.550 0.004 0.000 0.260 335 Y C 0.222 176.069 175.900 -0.087 0.000 1.173 335 Y CA -0.366 57.554 58.100 -0.300 0.000 1.252 335 Y CB 0.374 38.391 38.460 -0.739 0.000 1.123 335 Y HN -0.243 nan 8.280 nan 0.000 0.524 336 K N -0.040 120.361 120.400 0.002 0.000 3.071 336 K HA -0.203 4.120 4.320 0.005 0.000 0.262 336 K C -0.294 176.545 176.600 0.398 0.000 0.977 336 K CA 0.943 57.328 56.287 0.162 0.000 0.721 336 K CB -1.801 30.791 32.500 0.154 0.000 1.293 336 K HN 0.337 nan 8.250 nan 0.000 0.475 337 A N 0.477 123.476 122.820 0.298 0.000 2.291 337 A HA 0.624 4.947 4.320 0.005 0.000 0.311 337 A C -2.368 175.590 177.584 0.624 0.000 1.224 337 A CA -1.508 50.861 52.037 0.552 0.000 0.821 337 A CB 1.336 20.683 19.000 0.579 0.000 1.172 337 A HN -0.093 nan 8.150 nan 0.000 0.494 338 P HA 0.552 nan 4.420 nan 0.000 0.276 338 P C -0.956 176.705 177.300 0.602 0.000 1.261 338 P CA -0.210 63.303 63.100 0.688 0.000 0.800 338 P CB 0.472 32.537 31.700 0.608 0.000 1.066 339 F N 0.632 120.819 119.950 0.396 0.000 2.588 339 F HA 0.495 5.025 4.527 0.005 0.000 0.318 339 F C -1.301 174.641 175.800 0.235 0.000 1.155 339 F CA -0.683 57.448 58.000 0.219 0.000 0.967 339 F CB 0.985 40.046 39.000 0.102 0.000 1.236 339 F HN 0.066 nan 8.300 nan 0.000 0.455 340 I N 6.514 126.871 120.570 -0.355 0.000 2.331 340 I HA 0.318 4.491 4.170 0.005 0.000 0.292 340 I C -1.138 174.814 176.117 -0.274 0.000 0.998 340 I CA -0.616 60.597 61.300 -0.145 0.000 1.267 340 I CB 1.296 39.266 38.000 -0.050 0.000 1.386 340 I HN 0.516 nan 8.210 nan 0.000 0.476 341 F N 6.975 126.725 119.950 -0.332 0.000 2.493 341 F HA 0.672 5.202 4.527 0.005 0.000 0.329 341 F C -0.152 175.477 175.800 -0.285 0.000 1.126 341 F CA -0.065 57.664 58.000 -0.452 0.000 0.937 341 F CB 1.336 39.626 39.000 -1.182 0.000 1.146 341 F HN 0.555 nan 8.300 nan 0.000 0.442 342 S N 4.110 119.497 115.700 -0.522 0.000 2.688 342 S HA 0.539 5.012 4.470 0.005 0.000 0.275 342 S C -1.658 172.716 174.600 -0.376 0.000 1.175 342 S CA -1.078 56.968 58.200 -0.257 0.000 0.818 342 S CB 1.965 65.159 63.200 -0.010 0.000 1.157 342 S HN 0.603 nan 8.310 nan 0.000 0.482 343 N N 0.707 119.369 118.700 -0.063 0.000 2.791 343 N HA 0.337 5.080 4.740 0.005 0.000 0.265 343 N C -1.564 174.050 175.510 0.174 0.000 1.580 343 N CA -0.222 52.808 53.050 -0.033 0.000 0.809 343 N CB 0.318 38.795 38.487 -0.016 0.000 1.178 343 N HN 0.439 nan 8.380 nan 0.000 0.499 344 F N 1.422 121.324 119.950 -0.080 0.000 2.607 344 F HA 0.006 4.536 4.527 0.005 0.000 0.374 344 F C 2.169 177.945 175.800 -0.039 0.000 1.104 344 F CA 0.204 58.178 58.000 -0.043 0.000 1.296 344 F CB 0.435 39.410 39.000 -0.042 0.000 1.085 344 F HN 0.241 nan 8.300 nan 0.000 0.584 345 T N -1.912 112.698 114.554 0.093 0.000 3.058 345 T HA 0.402 4.755 4.350 0.005 0.000 0.278 345 T C 1.077 175.763 174.700 -0.025 0.000 0.974 345 T CA 0.184 62.300 62.100 0.026 0.000 0.893 345 T CB 0.113 68.984 68.868 0.005 0.000 1.138 345 T HN 1.077 nan 8.240 nan 0.000 0.529 346 G N 1.732 110.503 108.800 -0.048 0.000 2.141 346 G HA2 -0.203 3.760 3.960 0.005 0.000 0.242 346 G HA3 -0.203 3.760 3.960 0.005 0.000 0.242 346 G C 0.193 175.044 174.900 -0.081 0.000 0.982 346 G CA 0.335 45.389 45.100 -0.077 0.000 0.662 346 G HN 1.190 nan 8.290 nan 0.000 0.527 347 T N -2.495 112.015 114.554 -0.074 0.000 2.937 347 T HA 0.700 5.053 4.350 0.005 0.000 0.283 347 T C 1.817 176.523 174.700 0.009 0.000 1.012 347 T CA 0.790 62.873 62.100 -0.029 0.000 0.997 347 T CB 1.385 70.241 68.868 -0.020 0.000 1.136 347 T HN 1.075 nan 8.240 nan 0.000 0.551 348 S N -0.391 115.363 115.700 0.090 0.000 2.442 348 S HA 0.005 4.478 4.470 0.005 0.000 0.236 348 S C 2.264 177.007 174.600 0.240 0.000 1.007 348 S CA 0.925 59.283 58.200 0.264 0.000 0.965 348 S CB -1.407 61.864 63.200 0.118 0.000 0.773 348 S HN 1.073 nan 8.310 nan 0.000 0.504 349 G N 1.665 110.538 108.800 0.121 0.000 2.470 349 G HA2 -0.162 3.801 3.960 0.005 0.000 0.220 349 G HA3 -0.162 3.801 3.960 0.005 0.000 0.220 349 G C 0.993 175.922 174.900 0.049 0.000 1.121 349 G CA 0.892 46.080 45.100 0.146 0.000 0.766 349 G HN 0.508 nan 8.290 nan 0.000 0.553 350 D N 0.789 121.109 120.400 -0.133 0.000 2.117 350 D HA -0.101 4.542 4.640 0.005 0.000 0.197 350 D C 2.486 178.535 176.300 -0.419 0.000 0.987 350 D CA 0.473 54.163 54.000 -0.516 0.000 0.829 350 D CB -0.056 40.127 40.800 -1.029 0.000 0.961 350 D HN 0.240 nan 8.370 nan 0.000 0.460 351 I N 1.274 121.687 120.570 -0.262 0.000 2.286 351 I HA -0.157 4.016 4.170 0.005 0.000 0.245 351 I C 1.662 177.780 176.117 0.002 0.000 1.104 351 I CA 0.979 62.126 61.300 -0.255 0.000 1.397 351 I CB -1.056 36.700 38.000 -0.407 0.000 1.072 351 I HN -0.074 nan 8.210 nan 0.000 0.417 352 D N 0.908 121.424 120.400 0.194 0.000 2.106 352 D HA -0.176 4.467 4.640 0.005 0.000 0.191 352 D C 2.368 178.801 176.300 0.221 0.000 0.997 352 D CA 1.275 55.440 54.000 0.275 0.000 0.834 352 D CB -0.446 40.539 40.800 0.309 0.000 0.956 352 D HN 0.201 nan 8.370 nan 0.000 0.448 353 V N 0.418 120.448 119.914 0.193 0.000 2.548 353 V HA -0.125 3.998 4.120 0.005 0.000 0.249 353 V C 2.213 178.496 176.094 0.316 0.000 1.055 353 V CA 0.968 63.417 62.300 0.250 0.000 1.065 353 V CB -0.218 31.748 31.823 0.239 0.000 0.681 353 V HN 0.090 nan 8.190 nan 0.000 0.462 354 L N 1.075 122.467 121.223 0.280 0.000 1.994 354 L HA -0.130 4.213 4.340 0.005 0.000 0.208 354 L C 2.781 179.821 176.870 0.283 0.000 1.071 354 L CA 3.175 58.200 54.840 0.309 0.000 0.745 354 L CB -1.136 41.064 42.059 0.235 0.000 0.892 354 L HN 0.633 nan 8.230 nan 0.000 0.431 355 T N -3.975 110.697 114.554 0.198 0.000 2.867 355 T HA -0.239 4.114 4.350 0.005 0.000 0.268 355 T C 1.897 176.751 174.700 0.256 0.000 1.057 355 T CA 1.423 63.658 62.100 0.224 0.000 1.136 355 T CB -0.787 68.167 68.868 0.144 0.000 0.874 355 T HN 0.626 nan 8.240 nan 0.000 0.466 356 H N 1.626 120.804 119.070 0.180 0.000 2.270 356 H HA -0.020 4.539 4.556 0.005 0.000 0.299 356 H C 2.363 177.810 175.328 0.198 0.000 1.077 356 H CA 2.042 58.179 56.048 0.149 0.000 1.294 356 H CB -0.053 29.796 29.762 0.145 0.000 1.371 356 H HN 0.233 nan 8.280 nan 0.000 0.491 357 E N 0.444 120.917 120.200 0.456 0.000 2.110 357 E HA -0.120 4.233 4.350 0.005 0.000 0.193 357 E C 2.382 179.248 176.600 0.442 0.000 0.988 357 E CA 0.903 57.602 56.400 0.499 0.000 0.804 357 E CB -0.670 29.305 29.700 0.458 0.000 0.745 357 E HN 0.624 nan 8.360 nan 0.000 0.458 358 A N 1.186 124.257 122.820 0.419 0.000 1.972 358 A HA -0.071 4.252 4.320 0.005 0.000 0.219 358 A C 2.472 180.249 177.584 0.322 0.000 1.169 358 A CA 1.807 54.139 52.037 0.491 0.000 0.635 358 A CB -0.999 18.333 19.000 0.554 0.000 0.810 358 A HN 0.337 nan 8.150 nan 0.000 0.446 359 G N -1.586 107.364 108.800 0.251 0.000 2.408 359 G HA2 -0.215 3.748 3.960 0.005 0.000 0.217 359 G HA3 -0.215 3.748 3.960 0.005 0.000 0.217 359 G C 1.525 176.578 174.900 0.255 0.000 1.150 359 G CA 1.031 46.278 45.100 0.245 0.000 0.776 359 G HN 0.619 nan 8.290 nan 0.000 0.542 360 H N 0.812 120.061 119.070 0.299 0.000 2.326 360 H HA 0.075 4.634 4.556 0.005 0.000 0.301 360 H C 2.928 178.459 175.328 0.338 0.000 1.081 360 H CA 1.209 57.486 56.048 0.381 0.000 1.334 360 H CB -0.509 29.534 29.762 0.468 0.000 1.385 360 H HN 0.365 nan 8.280 nan 0.000 0.504 361 A N 0.601 123.712 122.820 0.485 0.000 1.969 361 A HA -0.155 4.168 4.320 0.005 0.000 0.218 361 A C 2.271 179.907 177.584 0.085 0.000 1.169 361 A CA 1.120 53.411 52.037 0.425 0.000 0.635 361 A CB -0.884 18.504 19.000 0.647 0.000 0.810 361 A HN 0.339 nan 8.150 nan 0.000 0.445 362 F N 0.571 120.217 119.950 -0.506 0.000 2.186 362 F HA -0.138 4.392 4.527 0.005 0.000 0.299 362 F C 2.438 178.017 175.800 -0.369 0.000 1.090 362 F CA 2.001 59.425 58.000 -0.959 0.000 1.307 362 F CB -0.233 38.217 39.000 -0.917 0.000 1.019 362 F HN 0.348 nan 8.300 nan 0.000 0.489 363 Q N 0.341 119.941 119.800 -0.333 0.000 2.050 363 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 363 Q C 2.371 178.058 176.000 -0.521 0.000 0.980 363 Q CA 2.083 57.576 55.803 -0.517 0.000 0.840 363 Q CB -0.940 27.425 28.738 -0.621 0.000 0.898 363 Q HN 0.395 nan 8.270 nan 0.000 0.424 364 V N 0.743 120.356 119.914 -0.501 0.000 2.407 364 V HA -0.240 3.883 4.120 0.005 0.000 0.248 364 V C 2.214 177.977 176.094 -0.552 0.000 1.055 364 V CA 2.072 63.895 62.300 -0.795 0.000 1.049 364 V CB -0.697 30.405 31.823 -1.201 0.000 0.662 364 V HN 0.528 nan 8.190 nan 0.000 0.455 365 Y N 1.213 121.268 120.300 -0.409 0.000 2.128 365 Y HA -0.190 4.363 4.550 0.004 0.000 0.284 365 Y C 2.427 178.125 175.900 -0.337 0.000 1.154 365 Y CA 2.224 60.166 58.100 -0.264 0.000 1.149 365 Y CB -0.051 38.370 38.460 -0.064 0.000 0.976 365 Y HN 0.280 nan 8.280 nan 0.000 0.505 366 E N -0.525 119.433 120.200 -0.405 0.000 2.516 366 E HA -0.038 4.315 4.350 0.005 0.000 0.199 366 E C 1.319 177.795 176.600 -0.206 0.000 1.069 366 E CA 0.782 56.940 56.400 -0.403 0.000 0.876 366 E CB 0.015 29.367 29.700 -0.580 0.000 0.843 366 E HN 0.344 nan 8.360 nan 0.000 0.530 367 S N -0.268 115.261 115.700 -0.285 0.000 2.593 367 S HA 0.190 4.663 4.470 0.005 0.000 0.236 367 S C 1.353 175.716 174.600 -0.395 0.000 0.991 367 S CA -0.409 57.649 58.200 -0.236 0.000 0.963 367 S CB 0.486 63.539 63.200 -0.245 0.000 0.865 367 S HN 0.159 nan 8.310 nan 0.000 0.488 368 R N 1.394 121.675 120.500 -0.365 0.000 2.237 368 R HA -0.058 4.285 4.340 0.005 0.000 0.219 368 R C 1.899 178.078 176.300 -0.202 0.000 1.080 368 R CA 1.148 57.072 56.100 -0.293 0.000 0.995 368 R CB -0.363 29.793 30.300 -0.240 0.000 0.875 368 R HN 0.623 nan 8.270 nan 0.000 0.462 369 H N -1.193 117.721 119.070 -0.259 0.000 2.524 369 H HA -0.044 4.515 4.556 0.005 0.000 0.282 369 H C -0.113 175.089 175.328 -0.210 0.000 1.016 369 H CA 0.221 56.117 56.048 -0.255 0.000 1.270 369 H CB -0.596 28.956 29.762 -0.349 0.000 1.394 369 H HN 0.066 nan 8.280 nan 0.000 0.568 370 Y N 2.554 122.545 120.300 -0.514 0.000 2.544 370 Y HA 0.008 4.562 4.550 0.006 0.000 0.330 370 Y C 1.678 177.550 175.900 -0.047 0.000 1.136 370 Y CA 0.103 58.077 58.100 -0.210 0.000 1.417 370 Y CB 0.685 39.040 38.460 -0.175 0.000 1.229 370 Y HN 0.205 nan 8.280 nan 0.000 0.532 371 E N 2.722 123.042 120.200 0.200 0.000 2.106 371 E HA -0.121 4.232 4.350 0.005 0.000 0.192 371 E C 0.282 176.943 176.600 0.101 0.000 0.984 371 E CA 0.667 57.168 56.400 0.169 0.000 0.806 371 E CB 0.121 29.993 29.700 0.287 0.000 0.750 371 E HN 0.635 nan 8.360 nan 0.000 0.458 372 I N -1.802 118.803 120.570 0.059 0.000 2.385 372 I HA 0.216 4.389 4.170 0.005 0.000 0.294 372 I C -1.916 174.168 176.117 -0.056 0.000 0.988 372 I CA -2.304 58.930 61.300 -0.109 0.000 1.265 372 I CB 1.486 39.281 38.000 -0.342 0.000 1.388 372 I HN -0.254 nan 8.210 nan 0.000 0.480 373 P HA -0.169 nan 4.420 nan 0.000 0.219 373 P C 0.910 178.263 177.300 0.089 0.000 1.146 373 P CA 1.419 64.561 63.100 0.069 0.000 0.808 373 P CB 0.268 32.018 31.700 0.083 0.000 0.779 374 E N -1.333 118.882 120.200 0.025 0.000 2.265 374 E HA -0.143 4.210 4.350 0.005 0.000 0.196 374 E C 1.260 178.014 176.600 0.255 0.000 0.996 374 E CA 0.983 57.443 56.400 0.101 0.000 0.832 374 E CB -0.604 29.113 29.700 0.028 0.000 0.756 374 E HN 0.398 nan 8.360 nan 0.000 0.491 375 Y N -0.679 119.569 120.300 -0.086 0.000 2.458 375 Y HA 0.247 4.800 4.550 0.005 0.000 0.256 375 Y C 1.001 176.694 175.900 -0.344 0.000 1.159 375 Y CA -0.518 57.404 58.100 -0.296 0.000 1.261 375 Y CB -0.468 37.665 38.460 -0.546 0.000 1.119 375 Y HN 0.081 nan 8.280 nan 0.000 0.524 376 N N -1.053 117.626 118.700 -0.036 0.000 2.309 376 N HA -0.124 4.619 4.740 0.005 0.000 0.182 376 N C -0.576 174.698 175.510 -0.395 0.000 1.018 376 N CA 0.978 53.868 53.050 -0.267 0.000 0.876 376 N CB 0.064 38.370 38.487 -0.301 0.000 0.972 376 N HN 0.130 nan 8.380 nan 0.000 0.434 377 W N 0.215 121.472 121.300 -0.071 0.000 2.998 377 W HA 0.417 5.081 4.660 0.006 0.000 0.335 377 W C -2.300 174.198 176.519 -0.035 0.000 1.110 377 W CA -1.807 55.501 57.345 -0.061 0.000 1.230 377 W CB 1.424 30.867 29.460 -0.029 0.000 1.405 377 W HN -0.253 nan 8.180 nan 0.000 0.493 378 P HA 0.239 nan 4.420 nan 0.000 0.306 378 P C 0.063 177.444 177.300 0.135 0.000 1.309 378 P CA -0.239 62.956 63.100 0.159 0.000 0.759 378 P CB 0.523 32.337 31.700 0.190 0.000 1.314 379 T N -2.067 112.538 114.554 0.086 0.000 2.802 379 T HA 0.149 4.503 4.350 0.005 0.000 0.305 379 T C 1.744 176.425 174.700 -0.031 0.000 1.053 379 T CA -0.470 61.629 62.100 -0.001 0.000 1.058 379 T CB -0.307 68.552 68.868 -0.016 0.000 0.988 379 T HN 0.196 nan 8.240 nan 0.000 0.539 380 L N 0.882 122.004 121.223 -0.168 0.000 2.043 380 L HA -0.146 4.197 4.340 0.005 0.000 0.212 380 L C 3.113 179.909 176.870 -0.123 0.000 1.075 380 L CA 1.781 56.477 54.840 -0.240 0.000 0.752 380 L CB -0.786 40.901 42.059 -0.620 0.000 0.891 380 L HN 0.846 nan 8.230 nan 0.000 0.432 381 E N 1.137 121.235 120.200 -0.170 0.000 2.110 381 E HA -0.219 4.134 4.350 0.005 0.000 0.193 381 E C 2.095 178.628 176.600 -0.111 0.000 0.988 381 E CA 1.573 57.825 56.400 -0.247 0.000 0.804 381 E CB -0.395 28.965 29.700 -0.567 0.000 0.745 381 E HN 0.417 nan 8.360 nan 0.000 0.458 382 A N 1.155 123.983 122.820 0.013 0.000 1.930 382 A HA -0.095 4.228 4.320 0.005 0.000 0.217 382 A C 2.578 180.280 177.584 0.197 0.000 1.175 382 A CA 1.267 53.447 52.037 0.237 0.000 0.627 382 A CB -0.976 18.232 19.000 0.348 0.000 0.815 382 A HN 0.444 nan 8.150 nan 0.000 0.443 383 C N -0.264 119.208 119.300 0.287 0.000 2.425 383 C HA -0.058 4.405 4.460 0.005 0.000 0.277 383 C C 2.514 177.837 174.990 0.555 0.000 1.280 383 C CA 1.121 60.462 59.018 0.539 0.000 1.744 383 C CB -0.959 26.985 27.740 0.341 0.000 1.989 383 C HN 0.577 nan 8.230 nan 0.000 0.491 384 E N 0.744 121.150 120.200 0.343 0.000 2.347 384 E HA -0.024 4.329 4.350 0.005 0.000 0.196 384 E C 1.871 178.562 176.600 0.152 0.000 1.008 384 E CA 0.679 57.255 56.400 0.294 0.000 0.852 384 E CB -0.327 29.511 29.700 0.230 0.000 0.783 384 E HN 0.678 nan 8.360 nan 0.000 0.505 385 I N 0.433 121.057 120.570 0.090 0.000 2.179 385 I HA -0.299 3.874 4.170 0.005 0.000 0.242 385 I C 2.072 178.256 176.117 0.112 0.000 1.088 385 I CA 1.373 62.716 61.300 0.072 0.000 1.357 385 I CB -0.513 37.497 38.000 0.017 0.000 1.051 385 I HN 0.160 nan 8.210 nan 0.000 0.409 386 H N 0.552 119.766 119.070 0.240 0.000 2.353 386 H HA -0.138 4.422 4.556 0.005 0.000 0.300 386 H C 2.564 178.003 175.328 0.184 0.000 1.090 386 H CA 1.798 58.000 56.048 0.256 0.000 1.327 386 H CB -0.347 29.494 29.762 0.131 0.000 1.383 386 H HN 0.391 nan 8.280 nan 0.000 0.508 387 S N 0.695 116.356 115.700 -0.064 0.000 2.335 387 S HA -0.162 4.311 4.470 0.005 0.000 0.217 387 S C 2.121 176.557 174.600 -0.273 0.000 1.032 387 S CA 1.265 59.163 58.200 -0.504 0.000 0.985 387 S CB -0.395 61.853 63.200 -1.587 0.000 0.896 387 S HN 0.293 nan 8.310 nan 0.000 0.445 388 M N 1.755 121.273 119.600 -0.137 0.000 2.213 388 M HA -0.006 4.477 4.480 0.005 0.000 0.263 388 M C 2.387 178.643 176.300 -0.073 0.000 1.062 388 M CA 1.200 56.459 55.300 -0.069 0.000 1.105 388 M CB -0.660 31.926 32.600 -0.024 0.000 1.385 388 M HN 0.343 nan 8.290 nan 0.000 0.417 389 S N 0.512 116.298 115.700 0.144 0.000 2.387 389 S HA -0.088 4.385 4.470 0.005 0.000 0.226 389 S C 1.766 176.496 174.600 0.216 0.000 1.026 389 S CA 1.088 59.454 58.200 0.276 0.000 0.972 389 S CB -0.202 63.293 63.200 0.491 0.000 0.814 389 S HN 0.395 nan 8.310 nan 0.000 0.477 390 M N 2.227 121.948 119.600 0.202 0.000 2.213 390 M HA -0.031 4.452 4.480 0.005 0.000 0.263 390 M C 1.593 178.023 176.300 0.217 0.000 1.062 390 M CA 1.480 56.912 55.300 0.220 0.000 1.105 390 M CB -0.515 32.230 32.600 0.241 0.000 1.385 390 M HN 0.183 nan 8.290 nan 0.000 0.417 391 E N -0.927 119.328 120.200 0.091 0.000 2.160 391 E HA -0.189 4.164 4.350 0.005 0.000 0.195 391 E C 1.554 178.253 176.600 0.165 0.000 0.991 391 E CA 1.272 57.718 56.400 0.076 0.000 0.810 391 E CB -0.227 29.461 29.700 -0.020 0.000 0.742 391 E HN 0.514 nan 8.360 nan 0.000 0.466 392 F N -0.925 119.145 119.950 0.199 0.000 2.317 392 F HA 0.055 4.585 4.527 0.005 0.000 0.293 392 F C 1.766 177.597 175.800 0.052 0.000 1.085 392 F CA 0.208 58.200 58.000 -0.014 0.000 1.390 392 F CB -0.519 38.396 39.000 -0.142 0.000 1.077 392 F HN -0.053 nan 8.300 nan 0.000 0.517 393 F N 0.791 120.922 119.950 0.301 0.000 2.333 393 F HA -0.158 4.372 4.527 0.006 0.000 0.300 393 F C 2.538 178.638 175.800 0.499 0.000 1.083 393 F CA 1.635 59.812 58.000 0.295 0.000 1.395 393 F CB -1.211 37.824 39.000 0.058 0.000 1.056 393 F HN -0.019 nan 8.300 nan 0.000 0.529 394 T N -4.990 109.922 114.554 0.598 0.000 3.129 394 T HA -0.128 4.226 4.350 0.005 0.000 0.251 394 T C 1.680 176.799 174.700 0.698 0.000 1.117 394 T CA -0.000 62.448 62.100 0.580 0.000 1.034 394 T CB -0.594 68.450 68.868 0.293 0.000 0.968 394 T HN 0.197 nan 8.240 nan 0.000 0.526 395 W N 2.887 124.428 121.300 0.403 0.000 2.290 395 W HA 0.018 4.681 4.660 0.005 0.000 0.311 395 W C -1.164 175.454 176.519 0.164 0.000 1.238 395 W CA 0.917 58.454 57.345 0.319 0.000 1.255 395 W CB -1.737 27.925 29.460 0.336 0.000 1.145 395 W HN 0.357 nan 8.180 nan 0.000 0.506 396 P HA -0.167 nan 4.420 nan 0.000 0.225 396 P C 1.067 178.027 177.300 -0.566 0.000 1.148 396 P CA 1.609 64.473 63.100 -0.394 0.000 0.779 396 P CB -0.251 30.859 31.700 -0.983 0.000 0.780 397 W N -2.378 118.954 121.300 0.053 0.000 3.123 397 W HA 0.256 4.919 4.660 0.005 0.000 0.383 397 W C 1.010 177.559 176.519 0.050 0.000 1.102 397 W CA -0.216 57.113 57.345 -0.027 0.000 1.865 397 W CB -0.176 29.219 29.460 -0.108 0.000 1.111 397 W HN -0.011 nan 8.180 nan 0.000 0.621 398 M N 0.932 120.696 119.600 0.273 0.000 2.374 398 M HA -0.147 4.336 4.480 0.005 0.000 0.264 398 M C 2.108 178.578 176.300 0.284 0.000 1.067 398 M CA 1.302 56.812 55.300 0.350 0.000 1.103 398 M CB -0.928 31.808 32.600 0.227 0.000 1.402 398 M HN 0.122 nan 8.290 nan 0.000 0.444 399 K N 0.144 120.613 120.400 0.116 0.000 2.209 399 K HA -0.113 4.210 4.320 0.005 0.000 0.204 399 K C 1.809 178.411 176.600 0.003 0.000 1.048 399 K CA 1.123 57.449 56.287 0.065 0.000 0.940 399 K CB -0.576 31.919 32.500 -0.008 0.000 0.729 399 K HN 0.311 nan 8.250 nan 0.000 0.451 400 L N -0.083 121.062 121.223 -0.129 0.000 2.093 400 L HA -0.068 4.275 4.340 0.005 0.000 0.208 400 L C 2.036 178.631 176.870 -0.459 0.000 1.085 400 L CA 1.160 55.774 54.840 -0.377 0.000 0.755 400 L CB -0.326 41.329 42.059 -0.674 0.000 0.904 400 L HN 0.099 nan 8.230 nan 0.000 0.435 401 F N -1.697 118.168 119.950 -0.142 0.000 2.387 401 F HA 0.008 4.538 4.527 0.005 0.000 0.294 401 F C 1.679 177.231 175.800 -0.414 0.000 1.093 401 F CA 0.752 58.571 58.000 -0.302 0.000 1.420 401 F CB -0.162 38.429 39.000 -0.680 0.000 1.086 401 F HN -0.108 nan 8.300 nan 0.000 0.531 402 F N -0.827 119.227 119.950 0.173 0.000 2.706 402 F HA 0.244 4.775 4.527 0.005 0.000 0.308 402 F C 1.205 177.033 175.800 0.047 0.000 1.095 402 F CA -0.616 57.432 58.000 0.080 0.000 1.244 402 F CB -0.272 38.741 39.000 0.021 0.000 1.063 402 F HN -0.284 nan 8.300 nan 0.000 0.582 403 K N 0.478 120.989 120.400 0.184 0.000 1.902 403 K HA -0.335 3.988 4.320 0.005 0.000 0.144 403 K C 1.633 178.283 176.600 0.083 0.000 0.912 403 K CA 2.066 58.414 56.287 0.102 0.000 0.315 403 K CB -1.180 31.366 32.500 0.076 0.000 0.723 403 K HN 0.334 nan 8.250 nan 0.000 0.785 404 E N 1.878 122.109 120.200 0.052 0.000 2.418 404 E HA -0.144 4.209 4.350 0.005 0.000 0.197 404 E C 0.466 177.072 176.600 0.009 0.000 1.026 404 E CA 1.651 58.062 56.400 0.018 0.000 0.862 404 E CB -0.029 29.669 29.700 -0.004 0.000 0.799 404 E HN 0.370 nan 8.360 nan 0.000 0.518 405 D N 0.911 121.345 120.400 0.056 0.000 2.325 405 D HA 0.223 4.866 4.640 0.005 0.000 0.225 405 D C 1.417 177.719 176.300 0.004 0.000 1.096 405 D CA 0.620 54.627 54.000 0.013 0.000 0.844 405 D CB 0.467 41.311 40.800 0.074 0.000 0.925 405 D HN 0.288 nan 8.370 nan 0.000 0.513 406 A N 0.945 123.802 122.820 0.061 0.000 1.883 406 A HA -0.240 4.083 4.320 0.005 0.000 0.217 406 A C 2.038 179.612 177.584 -0.016 0.000 1.186 406 A CA 1.336 53.405 52.037 0.053 0.000 0.624 406 A CB -0.316 18.722 19.000 0.065 0.000 0.822 406 A HN 0.208 nan 8.150 nan 0.000 0.444 407 E N -0.437 119.746 120.200 -0.028 0.000 2.106 407 E HA -0.173 4.180 4.350 0.005 0.000 0.192 407 E C 2.105 178.699 176.600 -0.009 0.000 0.984 407 E CA 1.171 57.566 56.400 -0.009 0.000 0.806 407 E CB -0.140 29.545 29.700 -0.026 0.000 0.750 407 E HN 0.569 nan 8.360 nan 0.000 0.458 408 K N 0.204 120.516 120.400 -0.147 0.000 2.032 408 K HA -0.212 4.111 4.320 0.005 0.000 0.209 408 K C 2.163 178.809 176.600 0.077 0.000 1.048 408 K CA 1.477 57.590 56.287 -0.290 0.000 0.927 408 K CB -0.297 31.868 32.500 -0.559 0.000 0.712 408 K HN 0.148 nan 8.250 nan 0.000 0.441 409 Y N 2.205 122.394 120.300 -0.185 0.000 2.145 409 Y HA -0.270 4.284 4.550 0.005 0.000 0.286 409 Y C 2.230 178.139 175.900 0.015 0.000 1.145 409 Y CA 1.674 59.651 58.100 -0.205 0.000 1.148 409 Y CB -0.131 37.798 38.460 -0.884 0.000 0.981 409 Y HN 0.128 nan 8.280 nan 0.000 0.507 410 Q N -1.168 118.540 119.800 -0.152 0.000 2.084 410 Q HA -0.225 4.118 4.340 0.005 0.000 0.202 410 Q C 2.196 178.245 176.000 0.082 0.000 0.978 410 Q CA 1.940 57.468 55.803 -0.458 0.000 0.844 410 Q CB -0.533 27.699 28.738 -0.844 0.000 0.898 410 Q HN 0.596 nan 8.270 nan 0.000 0.426 411 F N 0.452 120.552 119.950 0.250 0.000 2.186 411 F HA -0.252 4.278 4.527 0.005 0.000 0.299 411 F C 2.229 178.210 175.800 0.301 0.000 1.090 411 F CA 1.308 59.575 58.000 0.447 0.000 1.307 411 F CB -0.289 38.943 39.000 0.387 0.000 1.019 411 F HN 0.105 nan 8.300 nan 0.000 0.489 412 Y N -0.045 120.425 120.300 0.283 0.000 2.145 412 Y HA -0.242 4.311 4.550 0.005 0.000 0.286 412 Y C 2.616 178.463 175.900 -0.088 0.000 1.145 412 Y CA 2.382 60.527 58.100 0.075 0.000 1.148 412 Y CB -1.368 37.158 38.460 0.109 0.000 0.981 412 Y HN 0.239 nan 8.280 nan 0.000 0.507 413 H N -0.188 118.417 119.070 -0.775 0.000 2.319 413 H HA -0.161 4.398 4.556 0.005 0.000 0.299 413 H C 2.008 177.162 175.328 -0.290 0.000 1.092 413 H CA 2.412 58.010 56.048 -0.749 0.000 1.302 413 H CB -0.514 28.952 29.762 -0.493 0.000 1.373 413 H HN 0.424 nan 8.280 nan 0.000 0.497 414 L N 0.134 121.302 121.223 -0.093 0.000 2.072 414 L HA -0.099 4.244 4.340 0.005 0.000 0.205 414 L C 2.607 179.330 176.870 -0.246 0.000 1.079 414 L CA 1.781 56.526 54.840 -0.158 0.000 0.752 414 L CB -0.694 41.212 42.059 -0.255 0.000 0.906 414 L HN 0.487 nan 8.230 nan 0.000 0.436 415 S N -1.727 113.760 115.700 -0.355 0.000 2.383 415 S HA -0.219 4.254 4.470 0.005 0.000 0.227 415 S C 1.775 176.245 174.600 -0.218 0.000 1.026 415 S CA 1.115 59.121 58.200 -0.323 0.000 0.981 415 S CB -0.794 62.124 63.200 -0.470 0.000 0.818 415 S HN 0.581 nan 8.310 nan 0.000 0.472 416 D N 2.352 122.557 120.400 -0.325 0.000 2.117 416 D HA -0.035 4.608 4.640 0.005 0.000 0.197 416 D C 2.033 178.261 176.300 -0.120 0.000 0.987 416 D CA 1.293 55.140 54.000 -0.256 0.000 0.829 416 D CB -0.502 39.987 40.800 -0.519 0.000 0.961 416 D HN 0.452 nan 8.370 nan 0.000 0.460 417 A N 0.166 122.879 122.820 -0.178 0.000 1.933 417 A HA -0.107 4.216 4.320 0.005 0.000 0.218 417 A C 2.305 180.029 177.584 0.234 0.000 1.175 417 A CA 1.250 53.272 52.037 -0.025 0.000 0.628 417 A CB -0.870 18.138 19.000 0.014 0.000 0.814 417 A HN 0.457 nan 8.150 nan 0.000 0.444 418 L N -0.757 120.588 121.223 0.203 0.000 2.068 418 L HA -0.010 4.333 4.340 0.005 0.000 0.204 418 L C 2.329 179.285 176.870 0.143 0.000 1.076 418 L CA 1.018 55.979 54.840 0.203 0.000 0.753 418 L CB -0.216 41.859 42.059 0.027 0.000 0.910 418 L HN 0.382 nan 8.230 nan 0.000 0.439 419 L N -0.769 120.507 121.223 0.088 0.000 2.127 419 L HA -0.263 4.080 4.340 0.005 0.000 0.211 419 L C 2.454 179.416 176.870 0.153 0.000 1.089 419 L CA 1.274 56.168 54.840 0.089 0.000 0.757 419 L CB -0.614 41.477 42.059 0.054 0.000 0.899 419 L HN 0.340 nan 8.230 nan 0.000 0.434 420 F N 0.650 120.642 119.950 0.071 0.000 2.216 420 F HA -0.186 4.345 4.527 0.005 0.000 0.300 420 F C 2.098 178.002 175.800 0.172 0.000 1.085 420 F CA 1.268 59.345 58.000 0.129 0.000 1.326 420 F CB -0.155 38.874 39.000 0.048 0.000 1.027 420 F HN -0.106 nan 8.300 nan 0.000 0.497 421 L N 0.464 121.662 121.223 -0.042 0.000 2.042 421 L HA -0.182 4.161 4.340 0.005 0.000 0.210 421 L C -0.405 176.350 176.870 -0.190 0.000 1.076 421 L CA 1.560 56.323 54.840 -0.128 0.000 0.749 421 L CB -2.335 39.775 42.059 0.085 0.000 0.893 421 L HN 0.138 nan 8.230 nan 0.000 0.432 422 P HA -0.187 nan 4.420 nan 0.000 0.219 422 P C 1.343 178.568 177.300 -0.125 0.000 1.150 422 P CA 1.112 64.183 63.100 -0.049 0.000 0.814 422 P CB -0.032 31.734 31.700 0.109 0.000 0.787 423 Y N 0.670 120.868 120.300 -0.169 0.000 2.220 423 Y HA -0.022 4.531 4.550 0.005 0.000 0.291 423 Y C 2.383 178.228 175.900 -0.091 0.000 1.129 423 Y CA 1.910 59.981 58.100 -0.048 0.000 1.161 423 Y CB -1.140 37.353 38.460 0.055 0.000 0.997 423 Y HN -0.144 nan 8.280 nan 0.000 0.522 424 G N 0.099 108.571 108.800 -0.547 0.000 2.446 424 G HA2 -0.279 3.684 3.960 0.005 0.000 0.217 424 G HA3 -0.279 3.684 3.960 0.005 0.000 0.217 424 G C 1.654 176.460 174.900 -0.157 0.000 1.168 424 G CA 2.078 46.913 45.100 -0.441 0.000 0.771 424 G HN 0.541 nan 8.290 nan 0.000 0.551 425 V N -1.294 118.466 119.914 -0.257 0.000 2.667 425 V HA 0.256 4.379 4.120 0.005 0.000 0.252 425 V C 2.850 178.724 176.094 -0.367 0.000 1.065 425 V CA 1.615 63.774 62.300 -0.235 0.000 1.083 425 V CB -0.724 30.897 31.823 -0.335 0.000 0.692 425 V HN 0.392 nan 8.190 nan 0.000 0.468 426 A N 0.582 123.093 122.820 -0.516 0.000 1.898 426 A HA -0.051 4.272 4.320 0.005 0.000 0.216 426 A C 2.366 180.023 177.584 0.122 0.000 1.181 426 A CA 2.044 53.899 52.037 -0.303 0.000 0.620 426 A CB -0.823 18.042 19.000 -0.225 0.000 0.819 426 A HN 0.433 nan 8.150 nan 0.000 0.442 427 V N 0.502 120.461 119.914 0.075 0.000 2.343 427 V HA -0.261 3.862 4.120 0.005 0.000 0.247 427 V C 2.312 178.558 176.094 0.255 0.000 1.051 427 V CA 2.519 64.899 62.300 0.132 0.000 1.036 427 V CB -0.754 30.903 31.823 -0.276 0.000 0.654 427 V HN 0.757 nan 8.190 nan 0.000 0.451 428 D N -0.060 120.499 120.400 0.266 0.000 2.097 428 D HA -0.237 4.406 4.640 0.005 0.000 0.197 428 D C 2.188 178.797 176.300 0.515 0.000 0.984 428 D CA 1.653 55.888 54.000 0.391 0.000 0.826 428 D CB -0.103 40.939 40.800 0.404 0.000 0.973 428 D HN 0.520 nan 8.370 nan 0.000 0.460 429 E N -1.319 119.115 120.200 0.390 0.000 2.118 429 E HA -0.213 4.140 4.350 0.005 0.000 0.195 429 E C 1.854 178.716 176.600 0.437 0.000 0.992 429 E CA 0.846 57.486 56.400 0.402 0.000 0.804 429 E CB -0.332 29.539 29.700 0.285 0.000 0.741 429 E HN 0.397 nan 8.360 nan 0.000 0.458 430 F N 1.596 121.693 119.950 0.245 0.000 2.102 430 F HA -0.188 4.342 4.527 0.005 0.000 0.298 430 F C 2.114 178.006 175.800 0.153 0.000 1.105 430 F CA 1.767 59.882 58.000 0.191 0.000 1.239 430 F CB -0.305 38.828 39.000 0.222 0.000 0.991 430 F HN 0.031 nan 8.300 nan 0.000 0.474 431 Q N -0.849 118.934 119.800 -0.030 0.000 2.124 431 Q HA -0.219 4.124 4.340 0.005 0.000 0.202 431 Q C 2.186 178.140 176.000 -0.076 0.000 0.977 431 Q CA 1.588 57.217 55.803 -0.289 0.000 0.850 431 Q CB -0.497 28.014 28.738 -0.377 0.000 0.901 431 Q HN 0.602 nan 8.270 nan 0.000 0.429 432 H N -0.663 118.578 119.070 0.284 0.000 2.353 432 H HA -0.138 4.421 4.556 0.005 0.000 0.300 432 H C 1.934 177.378 175.328 0.194 0.000 1.090 432 H CA 1.338 57.635 56.048 0.416 0.000 1.327 432 H CB -0.278 29.726 29.762 0.404 0.000 1.383 432 H HN 0.267 nan 8.280 nan 0.000 0.508 433 F N 1.634 121.642 119.950 0.098 0.000 2.102 433 F HA -0.202 4.328 4.527 0.005 0.000 0.298 433 F C 2.341 178.032 175.800 -0.181 0.000 1.105 433 F CA 0.925 58.911 58.000 -0.025 0.000 1.239 433 F CB -0.631 38.343 39.000 -0.043 0.000 0.991 433 F HN -0.182 nan 8.300 nan 0.000 0.474 434 V N -0.175 119.513 119.914 -0.376 0.000 2.252 434 V HA -0.353 3.770 4.120 0.005 0.000 0.249 434 V C 2.116 177.793 176.094 -0.694 0.000 1.056 434 V CA 2.351 64.240 62.300 -0.685 0.000 1.022 434 V CB -1.059 30.142 31.823 -1.038 0.000 0.641 434 V HN 0.431 nan 8.190 nan 0.000 0.445 435 Y N 0.176 120.359 120.300 -0.195 0.000 2.475 435 Y HA 0.005 4.558 4.550 0.005 0.000 0.289 435 Y C 2.432 178.309 175.900 -0.039 0.000 1.121 435 Y CA 0.709 58.777 58.100 -0.054 0.000 1.257 435 Y CB -0.257 38.314 38.460 0.184 0.000 1.026 435 Y HN 0.364 nan 8.280 nan 0.000 0.555 436 E N -0.285 119.928 120.200 0.022 0.000 2.371 436 E HA -0.004 4.349 4.350 0.005 0.000 0.194 436 E C 0.011 176.512 176.600 -0.164 0.000 1.012 436 E CA 0.375 56.764 56.400 -0.018 0.000 0.860 436 E CB 0.067 29.778 29.700 0.018 0.000 0.811 436 E HN 0.386 nan 8.360 nan 0.000 0.502 437 N N 1.476 119.958 118.700 -0.364 0.000 2.757 437 N HA 0.091 4.834 4.740 0.005 0.000 0.296 437 N C -2.132 173.171 175.510 -0.345 0.000 1.874 437 N CA -0.842 51.951 53.050 -0.427 0.000 0.885 437 N CB 1.180 39.171 38.487 -0.826 0.000 1.242 437 N HN 0.083 nan 8.380 nan 0.000 0.488 438 P HA -0.115 nan 4.420 nan 0.000 0.223 438 P C 0.364 177.592 177.300 -0.121 0.000 1.144 438 P CA 1.123 64.128 63.100 -0.159 0.000 0.783 438 P CB 0.300 31.957 31.700 -0.071 0.000 0.771 439 N N -0.380 118.261 118.700 -0.099 0.000 2.398 439 N HA 0.159 4.902 4.740 0.005 0.000 0.188 439 N C 0.588 176.081 175.510 -0.028 0.000 1.122 439 N CA -0.381 52.639 53.050 -0.051 0.000 0.866 439 N CB -0.020 38.448 38.487 -0.032 0.000 0.970 439 N HN 0.100 nan 8.380 nan 0.000 0.462 440 A N 1.489 124.280 122.820 -0.048 0.000 2.511 440 A HA 0.164 4.487 4.320 0.005 0.000 0.242 440 A C 0.923 178.547 177.584 0.068 0.000 1.069 440 A CA -0.215 51.846 52.037 0.040 0.000 0.763 440 A CB -0.022 19.032 19.000 0.089 0.000 1.001 440 A HN 0.287 nan 8.150 nan 0.000 0.498 441 T N 0.822 115.438 114.554 0.103 0.000 2.788 441 T HA 0.370 4.723 4.350 0.005 0.000 0.287 441 T C -1.880 172.921 174.700 0.167 0.000 1.007 441 T CA -1.183 60.984 62.100 0.113 0.000 1.005 441 T CB 0.467 69.398 68.868 0.106 0.000 1.012 441 T HN 0.328 nan 8.240 nan 0.000 0.530 442 P HA -0.048 nan 4.420 nan 0.000 0.216 442 P C 1.574 179.039 177.300 0.275 0.000 1.150 442 P CA 1.482 64.744 63.100 0.270 0.000 0.837 442 P CB -0.277 31.576 31.700 0.255 0.000 0.786 443 A N -0.207 122.735 122.820 0.203 0.000 1.929 443 A HA -0.193 4.130 4.320 0.005 0.000 0.216 443 A C 2.083 179.774 177.584 0.179 0.000 1.176 443 A CA 1.429 53.573 52.037 0.178 0.000 0.628 443 A CB -1.033 18.046 19.000 0.131 0.000 0.816 443 A HN 0.178 nan 8.150 nan 0.000 0.444 444 E N -0.455 119.853 120.200 0.180 0.000 2.204 444 E HA -0.136 4.217 4.350 0.005 0.000 0.194 444 E C 2.240 178.973 176.600 0.222 0.000 0.989 444 E CA 0.729 57.239 56.400 0.183 0.000 0.824 444 E CB -0.115 29.703 29.700 0.198 0.000 0.756 444 E HN 0.529 nan 8.360 nan 0.000 0.477 445 R N 0.901 121.577 120.500 0.294 0.000 2.092 445 R HA -0.055 4.288 4.340 0.005 0.000 0.231 445 R C 2.199 178.719 176.300 0.368 0.000 1.119 445 R CA 0.988 57.304 56.100 0.360 0.000 0.970 445 R CB -0.041 30.477 30.300 0.364 0.000 0.864 445 R HN 0.029 nan 8.270 nan 0.000 0.440 446 K N 0.676 121.308 120.400 0.386 0.000 2.057 446 K HA -0.215 4.108 4.320 0.005 0.000 0.207 446 K C 2.209 178.948 176.600 0.232 0.000 1.049 446 K CA 1.329 57.858 56.287 0.403 0.000 0.931 446 K CB -0.085 32.590 32.500 0.292 0.000 0.714 446 K HN 0.209 nan 8.250 nan 0.000 0.440 447 Q N 0.774 120.657 119.800 0.138 0.000 2.096 447 Q HA -0.181 4.162 4.340 0.005 0.000 0.204 447 Q C 1.993 177.973 176.000 -0.033 0.000 0.982 447 Q CA 1.602 57.434 55.803 0.047 0.000 0.850 447 Q CB -0.104 28.657 28.738 0.038 0.000 0.901 447 Q HN 0.324 nan 8.270 nan 0.000 0.422 448 A N 1.063 123.824 122.820 -0.098 0.000 1.902 448 A HA -0.198 4.125 4.320 0.005 0.000 0.217 448 A C 1.853 179.367 177.584 -0.117 0.000 1.181 448 A CA 1.192 53.033 52.037 -0.326 0.000 0.623 448 A CB -1.440 16.971 19.000 -0.983 0.000 0.818 448 A HN 0.834 nan 8.150 nan 0.000 0.443 449 W N 0.827 122.038 121.300 -0.149 0.000 2.355 449 W HA -0.231 4.432 4.660 0.005 0.000 0.309 449 W C 2.175 178.633 176.519 -0.102 0.000 1.206 449 W CA 2.108 59.281 57.345 -0.288 0.000 1.284 449 W CB -0.270 28.858 29.460 -0.552 0.000 1.145 449 W HN 0.333 nan 8.180 nan 0.000 0.502 450 R N 1.262 121.642 120.500 -0.200 0.000 2.105 450 R HA -0.153 4.190 4.340 0.005 0.000 0.239 450 R C 2.432 178.564 176.300 -0.280 0.000 1.135 450 R CA 2.440 58.401 56.100 -0.232 0.000 0.967 450 R CB -1.078 29.200 30.300 -0.038 0.000 0.861 450 R HN 0.167 nan 8.270 nan 0.000 0.442 451 A N 0.071 122.755 122.820 -0.228 0.000 1.873 451 A HA -0.067 4.256 4.320 0.005 0.000 0.215 451 A C 2.234 179.678 177.584 -0.235 0.000 1.186 451 A CA 1.516 53.437 52.037 -0.194 0.000 0.616 451 A CB -0.509 18.399 19.000 -0.153 0.000 0.823 451 A HN 0.338 nan 8.150 nan 0.000 0.442 452 I N -0.501 119.899 120.570 -0.283 0.000 2.286 452 I HA -0.251 3.922 4.170 0.005 0.000 0.248 452 I C 2.496 178.413 176.117 -0.333 0.000 1.115 452 I CA 1.698 62.861 61.300 -0.230 0.000 1.392 452 I CB -0.246 37.663 38.000 -0.151 0.000 1.065 452 I HN 0.522 nan 8.210 nan 0.000 0.418 453 E N 1.205 121.005 120.200 -0.667 0.000 2.051 453 E HA -0.224 4.129 4.350 0.005 0.000 0.192 453 E C 2.342 178.784 176.600 -0.264 0.000 0.991 453 E CA 1.126 57.177 56.400 -0.581 0.000 0.799 453 E CB 0.066 29.332 29.700 -0.724 0.000 0.748 453 E HN 0.363 nan 8.360 nan 0.000 0.449 454 R N 0.262 120.619 120.500 -0.239 0.000 2.189 454 R HA -0.103 4.240 4.340 0.005 0.000 0.223 454 R C 2.397 178.592 176.300 -0.174 0.000 1.092 454 R CA 1.131 57.126 56.100 -0.175 0.000 0.989 454 R CB -0.133 30.077 30.300 -0.150 0.000 0.876 454 R HN 0.121 nan 8.270 nan 0.000 0.457 455 K N 0.064 120.338 120.400 -0.210 0.000 2.076 455 K HA -0.126 4.197 4.320 0.005 0.000 0.204 455 K C 1.171 177.541 176.600 -0.383 0.000 1.051 455 K CA 1.274 57.373 56.287 -0.314 0.000 0.949 455 K CB 0.060 32.317 32.500 -0.404 0.000 0.726 455 K HN 0.095 nan 8.250 nan 0.000 0.443 456 Y N -0.404 119.817 120.300 -0.131 0.000 2.503 456 Y HA 0.211 4.764 4.550 0.005 0.000 0.278 456 Y C 0.451 176.306 175.900 -0.075 0.000 1.111 456 Y CA 0.335 58.379 58.100 -0.093 0.000 1.270 456 Y CB 0.597 39.008 38.460 -0.081 0.000 1.063 456 Y HN -0.053 nan 8.280 nan 0.000 0.548 457 M N 0.946 120.561 119.600 0.024 0.000 2.720 457 M HA 0.240 4.723 4.480 0.005 0.000 0.250 457 M C -2.036 174.210 176.300 -0.091 0.000 1.280 457 M CA -1.250 54.037 55.300 -0.022 0.000 0.579 457 M CB 1.450 34.044 32.600 -0.011 0.000 1.469 457 M HN -0.217 nan 8.290 nan 0.000 0.416 458 P HA -0.146 nan 4.420 nan 0.000 0.221 458 P C 0.769 178.004 177.300 -0.108 0.000 1.145 458 P CA 1.463 64.499 63.100 -0.107 0.000 0.795 458 P CB -0.114 31.526 31.700 -0.098 0.000 0.775 459 T N -4.657 109.834 114.554 -0.105 0.000 3.176 459 T HA 0.216 4.569 4.350 0.005 0.000 0.263 459 T C 0.546 175.156 174.700 -0.150 0.000 1.021 459 T CA -0.585 61.450 62.100 -0.109 0.000 0.905 459 T CB -0.207 68.612 68.868 -0.082 0.000 1.057 459 T HN -0.006 nan 8.240 nan 0.000 0.558 460 K N 1.608 121.885 120.400 -0.205 0.000 2.382 460 K HA 0.161 4.484 4.320 0.005 0.000 0.275 460 K C -0.994 175.393 176.600 -0.356 0.000 1.009 460 K CA -0.231 55.862 56.287 -0.323 0.000 0.970 460 K CB 0.390 32.615 32.500 -0.459 0.000 0.934 460 K HN 0.085 nan 8.250 nan 0.000 0.479 461 D N 3.726 123.908 120.400 -0.363 0.000 2.473 461 D HA 0.122 4.765 4.640 0.005 0.000 0.253 461 D C -0.676 175.515 176.300 -0.182 0.000 1.233 461 D CA -0.391 53.465 54.000 -0.240 0.000 0.908 461 D CB 0.554 41.270 40.800 -0.140 0.000 1.170 461 D HN 0.461 nan 8.370 nan 0.000 0.558 462 Y N 1.482 121.737 120.300 -0.075 0.000 2.490 462 Y HA 0.087 4.640 4.550 0.005 0.000 0.281 462 Y C 0.964 176.885 175.900 0.035 0.000 1.174 462 Y CA -0.316 57.685 58.100 -0.165 0.000 1.295 462 Y CB -0.217 38.032 38.460 -0.351 0.000 1.062 462 Y HN 0.441 nan 8.280 nan 0.000 0.522 463 D N 0.550 121.073 120.400 0.204 0.000 2.706 463 D HA -0.213 4.430 4.640 0.005 0.000 0.230 463 D C 1.347 177.767 176.300 0.200 0.000 1.184 463 D CA 1.430 55.550 54.000 0.201 0.000 0.628 463 D CB -1.058 39.902 40.800 0.268 0.000 1.019 463 D HN 0.663 nan 8.370 nan 0.000 0.415 464 G N 0.023 108.905 108.800 0.137 0.000 2.159 464 G HA2 -0.372 3.591 3.960 0.005 0.000 0.256 464 G HA3 -0.372 3.591 3.960 0.005 0.000 0.256 464 G C 0.223 175.178 174.900 0.092 0.000 0.977 464 G CA 0.117 45.280 45.100 0.104 0.000 0.652 464 G HN 0.670 nan 8.290 nan 0.000 0.531 465 N N 1.032 119.777 118.700 0.075 0.000 2.402 465 N HA 0.181 4.924 4.740 0.005 0.000 0.259 465 N C 1.181 176.660 175.510 -0.052 0.000 1.167 465 N CA 0.662 53.723 53.050 0.019 0.000 0.949 465 N CB 0.591 39.010 38.487 -0.114 0.000 1.212 465 N HN 0.326 nan 8.380 nan 0.000 0.493 466 D N 3.121 123.531 120.400 0.017 0.000 2.126 466 D HA -0.288 4.355 4.640 0.005 0.000 0.190 466 D C 1.486 177.778 176.300 -0.015 0.000 1.001 466 D CA 1.655 55.662 54.000 0.013 0.000 0.841 466 D CB -0.139 40.693 40.800 0.054 0.000 0.949 466 D HN 0.683 nan 8.370 nan 0.000 0.446 467 Y N 0.549 120.787 120.300 -0.104 0.000 2.165 467 Y HA -0.145 4.408 4.550 0.005 0.000 0.286 467 Y C 1.920 177.660 175.900 -0.265 0.000 1.155 467 Y CA 1.561 59.586 58.100 -0.127 0.000 1.164 467 Y CB -0.301 38.118 38.460 -0.069 0.000 0.978 467 Y HN 0.082 nan 8.280 nan 0.000 0.513 468 L N -0.436 120.467 121.223 -0.532 0.000 2.131 468 L HA -0.083 4.260 4.340 0.005 0.000 0.206 468 L C 2.335 178.713 176.870 -0.819 0.000 1.087 468 L CA 1.364 55.589 54.840 -1.025 0.000 0.767 468 L CB -0.490 40.554 42.059 -1.692 0.000 0.917 468 L HN 0.107 nan 8.230 nan 0.000 0.441 469 E N 0.843 120.776 120.200 -0.445 0.000 2.204 469 E HA -0.155 4.198 4.350 0.005 0.000 0.194 469 E C 2.103 178.640 176.600 -0.104 0.000 0.989 469 E CA 1.106 57.418 56.400 -0.147 0.000 0.824 469 E CB 0.058 29.731 29.700 -0.045 0.000 0.756 469 E HN 0.221 nan 8.360 nan 0.000 0.477 470 R N -1.227 119.184 120.500 -0.148 0.000 2.307 470 R HA 0.134 4.477 4.340 0.005 0.000 0.199 470 R C 0.696 176.960 176.300 -0.060 0.000 1.000 470 R CA 0.654 56.706 56.100 -0.080 0.000 1.023 470 R CB 0.245 30.508 30.300 -0.063 0.000 0.908 470 R HN 0.242 nan 8.270 nan 0.000 0.473 471 G N -0.256 108.479 108.800 -0.108 0.000 2.167 471 G HA2 -0.176 3.787 3.960 0.005 0.000 0.194 471 G HA3 -0.176 3.787 3.960 0.005 0.000 0.194 471 G C 0.476 175.351 174.900 -0.042 0.000 1.027 471 G CA -0.153 45.015 45.100 0.112 0.000 0.717 471 G HN 0.455 nan 8.290 nan 0.000 0.501 472 G N -0.457 107.980 108.800 -0.605 0.000 3.042 472 G HA2 0.318 4.281 3.960 0.005 0.000 0.212 472 G HA3 0.318 4.281 3.960 0.005 0.000 0.212 472 G C 1.176 175.469 174.900 -1.011 0.000 1.166 472 G CA 0.844 45.253 45.100 -1.152 0.000 0.767 472 G HN 0.507 nan 8.290 nan 0.000 0.546 473 F N 1.940 121.418 119.950 -0.786 0.000 2.202 473 F HA -0.100 4.430 4.527 0.005 0.000 0.301 473 F C 2.346 177.770 175.800 -0.627 0.000 1.082 473 F CA 1.189 58.849 58.000 -0.567 0.000 1.313 473 F CB -0.031 38.884 39.000 -0.142 0.000 1.024 473 F HN 0.511 nan 8.300 nan 0.000 0.495 474 W N 0.327 120.992 121.300 -1.059 0.000 2.595 474 W HA -0.085 4.578 4.660 0.005 0.000 0.257 474 W C 1.381 177.486 176.519 -0.689 0.000 1.267 474 W CA 0.660 57.300 57.345 -1.175 0.000 1.300 474 W CB -1.456 26.970 29.460 -1.724 0.000 1.120 474 W HN 0.192 nan 8.180 nan 0.000 0.618 475 Q N 1.540 120.603 119.800 -1.228 0.000 2.291 475 Q HA -0.166 4.177 4.340 0.005 0.000 0.205 475 Q C 2.184 177.830 176.000 -0.589 0.000 0.970 475 Q CA 2.015 57.283 55.803 -0.892 0.000 0.876 475 Q CB -0.318 27.837 28.738 -0.971 0.000 0.935 475 Q HN 0.521 nan 8.270 nan 0.000 0.455 476 R N 0.011 120.019 120.500 -0.820 0.000 2.313 476 R HA 0.025 4.368 4.340 0.005 0.000 0.199 476 R C 0.574 176.753 176.300 -0.202 0.000 0.958 476 R CA 0.175 55.858 56.100 -0.695 0.000 1.047 476 R CB 0.104 29.808 30.300 -0.992 0.000 0.955 476 R HN -0.094 nan 8.270 nan 0.000 0.481 477 Q N 1.998 121.693 119.800 -0.175 0.000 2.472 477 Q HA 0.089 4.432 4.340 0.005 0.000 0.227 477 Q C 0.734 176.828 176.000 0.157 0.000 1.156 477 Q CA -0.111 55.680 55.803 -0.020 0.000 0.924 477 Q CB 1.134 29.766 28.738 -0.177 0.000 1.354 477 Q HN 0.394 nan 8.270 nan 0.000 0.525 478 S N 3.050 118.920 115.700 0.283 0.000 2.380 478 S HA -0.299 4.174 4.470 0.005 0.000 0.229 478 S C 1.132 175.834 174.600 0.171 0.000 1.043 478 S CA 1.873 60.248 58.200 0.292 0.000 1.038 478 S CB -0.537 62.851 63.200 0.313 0.000 0.872 478 S HN 0.834 nan 8.310 nan 0.000 0.456 479 H N 1.780 120.924 119.070 0.123 0.000 2.390 479 H HA 0.077 4.636 4.556 0.005 0.000 0.298 479 H C 1.992 177.381 175.328 0.103 0.000 1.106 479 H CA 1.575 57.699 56.048 0.127 0.000 1.297 479 H CB -0.693 29.154 29.762 0.141 0.000 1.375 479 H HN 0.435 nan 8.280 nan 0.000 0.509 480 I N -0.514 120.161 120.570 0.175 0.000 2.286 480 I HA -0.303 3.870 4.170 0.005 0.000 0.248 480 I C 1.510 177.700 176.117 0.122 0.000 1.115 480 I CA 1.333 62.692 61.300 0.098 0.000 1.392 480 I CB -0.224 37.786 38.000 0.017 0.000 1.065 480 I HN 0.219 nan 8.210 nan 0.000 0.418 481 Y N 0.656 120.916 120.300 -0.067 0.000 2.201 481 Y HA -0.161 4.392 4.550 0.005 0.000 0.292 481 Y C 3.080 178.984 175.900 0.008 0.000 1.119 481 Y CA 1.679 59.731 58.100 -0.080 0.000 1.127 481 Y CB -0.932 37.128 38.460 -0.666 0.000 1.019 481 Y HN 0.203 nan 8.280 nan 0.000 0.514 482 T N -3.623 111.038 114.554 0.178 0.000 2.942 482 T HA 0.003 4.356 4.350 0.005 0.000 0.265 482 T C 0.539 175.337 174.700 0.163 0.000 1.062 482 T CA 1.299 63.502 62.100 0.172 0.000 1.139 482 T CB -0.465 68.503 68.868 0.167 0.000 0.883 482 T HN 0.112 nan 8.240 nan 0.000 0.468 483 T N 1.942 116.619 114.554 0.204 0.000 3.160 483 T HA 0.694 5.047 4.350 0.005 0.000 0.346 483 T C -0.235 174.622 174.700 0.261 0.000 1.027 483 T CA -0.645 61.600 62.100 0.242 0.000 1.287 483 T CB 0.782 69.867 68.868 0.363 0.000 0.997 483 T HN 0.569 nan 8.240 nan 0.000 0.518 484 A N 1.870 124.798 122.820 0.181 0.000 2.567 484 A HA 0.510 4.833 4.320 0.005 0.000 0.240 484 A C 0.746 178.452 177.584 0.204 0.000 1.053 484 A CA 0.464 52.562 52.037 0.101 0.000 0.755 484 A CB -0.820 18.184 19.000 0.007 0.000 0.978 484 A HN 0.931 nan 8.150 nan 0.000 0.507 485 F N -1.312 118.740 119.950 0.170 0.000 2.748 485 F HA -0.219 4.311 4.527 0.005 0.000 0.370 485 F C 0.353 176.254 175.800 0.169 0.000 0.620 485 F CA 1.498 59.545 58.000 0.080 0.000 1.233 485 F CB -2.200 36.715 39.000 -0.142 0.000 1.708 485 F HN 0.781 nan 8.300 nan 0.000 0.298 486 Y N 1.273 121.710 120.300 0.229 0.000 2.627 486 Y HA 0.459 5.012 4.550 0.005 0.000 0.347 486 Y C 0.031 176.147 175.900 0.361 0.000 1.099 486 Y CA -0.806 57.412 58.100 0.196 0.000 1.408 486 Y CB -0.188 38.386 38.460 0.190 0.000 1.247 486 Y HN 0.261 nan 8.280 nan 0.000 0.506 487 Y N 3.524 123.959 120.300 0.224 0.000 2.694 487 Y HA -0.056 4.497 4.550 0.005 0.000 0.283 487 Y C 1.431 177.462 175.900 0.218 0.000 1.017 487 Y CA 0.028 58.229 58.100 0.168 0.000 1.076 487 Y CB -0.756 37.781 38.460 0.128 0.000 1.394 487 Y HN 0.345 nan 8.280 nan 0.000 0.537 488 I N 2.142 122.857 120.570 0.242 0.000 2.381 488 I HA -0.298 3.875 4.170 0.005 0.000 0.255 488 I C 1.252 177.370 176.117 0.003 0.000 1.140 488 I CA 2.396 63.788 61.300 0.153 0.000 1.404 488 I CB -0.408 37.718 38.000 0.210 0.000 1.075 488 I HN 0.349 nan 8.210 nan 0.000 0.433 489 D N -0.762 119.613 120.400 -0.042 0.000 2.133 489 D HA -0.259 4.384 4.640 0.005 0.000 0.195 489 D C 1.879 178.083 176.300 -0.161 0.000 0.997 489 D CA 1.793 55.696 54.000 -0.162 0.000 0.840 489 D CB -0.409 40.316 40.800 -0.126 0.000 0.947 489 D HN 0.432 nan 8.370 nan 0.000 0.452 490 Y N 0.647 120.964 120.300 0.029 0.000 2.242 490 Y HA -0.142 4.411 4.550 0.005 0.000 0.291 490 Y C 2.841 178.822 175.900 0.134 0.000 1.137 490 Y CA 1.336 59.462 58.100 0.043 0.000 1.181 490 Y CB -1.219 37.208 38.460 -0.055 0.000 0.989 490 Y HN 0.111 nan 8.280 nan 0.000 0.527 491 T N -2.035 112.696 114.554 0.296 0.000 2.857 491 T HA -0.111 4.242 4.350 0.005 0.000 0.266 491 T C 1.909 176.677 174.700 0.114 0.000 1.048 491 T CA 1.056 63.323 62.100 0.279 0.000 1.139 491 T CB -0.753 68.306 68.868 0.317 0.000 0.874 491 T HN 0.297 nan 8.240 nan 0.000 0.455 492 L N 1.103 122.214 121.223 -0.186 0.000 2.017 492 L HA 0.058 4.401 4.340 0.005 0.000 0.208 492 L C 3.395 180.174 176.870 -0.151 0.000 1.073 492 L CA 1.347 55.917 54.840 -0.451 0.000 0.745 492 L CB -0.857 40.785 42.059 -0.695 0.000 0.894 492 L HN 0.392 nan 8.230 nan 0.000 0.432 493 A N -0.445 122.337 122.820 -0.063 0.000 1.930 493 A HA -0.267 4.056 4.320 0.005 0.000 0.217 493 A C 2.210 179.810 177.584 0.027 0.000 1.175 493 A CA 1.712 53.768 52.037 0.032 0.000 0.627 493 A CB -0.493 18.549 19.000 0.070 0.000 0.815 493 A HN 0.390 nan 8.150 nan 0.000 0.443 494 Q N -0.149 119.651 119.800 -0.002 0.000 2.135 494 Q HA -0.133 4.210 4.340 0.005 0.000 0.204 494 Q C 1.717 177.562 176.000 -0.258 0.000 0.981 494 Q CA 1.636 57.330 55.803 -0.182 0.000 0.856 494 Q CB -0.300 28.349 28.738 -0.148 0.000 0.902 494 Q HN 0.560 nan 8.270 nan 0.000 0.425 495 I N -0.379 120.189 120.570 -0.005 0.000 2.286 495 I HA -0.277 3.896 4.170 0.005 0.000 0.248 495 I C 2.126 178.307 176.117 0.106 0.000 1.115 495 I CA 0.762 62.148 61.300 0.142 0.000 1.392 495 I CB -1.323 36.790 38.000 0.188 0.000 1.065 495 I HN 0.341 nan 8.210 nan 0.000 0.418 496 C N 0.654 119.985 119.300 0.051 0.000 2.466 496 C HA 0.017 4.480 4.460 0.005 0.000 0.278 496 C C 3.134 178.186 174.990 0.103 0.000 1.288 496 C CA 0.716 59.754 59.018 0.033 0.000 1.722 496 C CB -1.107 26.665 27.740 0.053 0.000 2.017 496 C HN 0.570 nan 8.230 nan 0.000 0.488 497 A N 0.124 123.040 122.820 0.161 0.000 1.933 497 A HA -0.128 4.195 4.320 0.005 0.000 0.218 497 A C 1.786 179.583 177.584 0.355 0.000 1.175 497 A CA 1.518 53.752 52.037 0.328 0.000 0.628 497 A CB -0.711 18.426 19.000 0.229 0.000 0.814 497 A HN 0.487 nan 8.150 nan 0.000 0.444 498 F N 0.280 120.326 119.950 0.159 0.000 2.234 498 F HA -0.136 4.394 4.527 0.005 0.000 0.299 498 F C 2.626 178.426 175.800 -0.000 0.000 1.087 498 F CA 1.289 59.245 58.000 -0.073 0.000 1.340 498 F CB -0.813 38.130 39.000 -0.095 0.000 1.031 498 F HN 0.355 nan 8.300 nan 0.000 0.500 499 Q N -1.353 118.557 119.800 0.184 0.000 2.119 499 Q HA -0.170 4.173 4.340 0.005 0.000 0.201 499 Q C 2.145 178.150 176.000 0.007 0.000 0.972 499 Q CA 1.313 57.137 55.803 0.034 0.000 0.847 499 Q CB -0.359 28.325 28.738 -0.090 0.000 0.903 499 Q HN 0.284 nan 8.270 nan 0.000 0.433 500 F N -0.812 119.160 119.950 0.035 0.000 2.206 500 F HA -0.150 4.380 4.527 0.005 0.000 0.298 500 F C 1.964 177.583 175.800 -0.301 0.000 1.090 500 F CA 0.545 58.492 58.000 -0.088 0.000 1.323 500 F CB -0.635 38.337 39.000 -0.046 0.000 1.028 500 F HN 0.220 nan 8.300 nan 0.000 0.492 501 W N 1.552 122.699 121.300 -0.254 0.000 2.333 501 W HA -0.255 4.408 4.660 0.005 0.000 0.316 501 W C 2.574 178.851 176.519 -0.403 0.000 1.215 501 W CA 2.592 59.602 57.345 -0.558 0.000 1.278 501 W CB -0.567 28.257 29.460 -1.060 0.000 1.154 501 W HN -0.060 nan 8.180 nan 0.000 0.486 502 K N 0.205 120.443 120.400 -0.271 0.000 2.009 502 K HA -0.239 4.084 4.320 0.005 0.000 0.210 502 K C 2.262 178.665 176.600 -0.328 0.000 1.049 502 K CA 2.130 58.167 56.287 -0.416 0.000 0.929 502 K CB -0.367 32.085 32.500 -0.080 0.000 0.714 502 K HN 0.093 nan 8.250 nan 0.000 0.440 503 R N 0.295 120.704 120.500 -0.152 0.000 2.120 503 R HA -0.089 4.254 4.340 0.005 0.000 0.234 503 R C 2.470 178.734 176.300 -0.061 0.000 1.123 503 R CA 1.631 57.694 56.100 -0.063 0.000 0.975 503 R CB -0.238 30.084 30.300 0.037 0.000 0.866 503 R HN 0.380 nan 8.270 nan 0.000 0.446 504 S N 0.332 115.944 115.700 -0.147 0.000 2.447 504 S HA -0.097 4.376 4.470 0.005 0.000 0.233 504 S C 1.768 176.348 174.600 -0.033 0.000 1.006 504 S CA 0.713 58.847 58.200 -0.110 0.000 0.957 504 S CB -0.040 62.951 63.200 -0.348 0.000 0.773 504 S HN 0.281 nan 8.310 nan 0.000 0.507 505 R N 0.662 121.018 120.500 -0.239 0.000 2.210 505 R HA 0.222 4.565 4.340 0.005 0.000 0.203 505 R C 2.120 178.351 176.300 -0.115 0.000 1.010 505 R CA 0.966 56.926 56.100 -0.233 0.000 1.008 505 R CB 0.009 29.994 30.300 -0.525 0.000 0.923 505 R HN 0.603 nan 8.270 nan 0.000 0.469 506 E N 0.079 120.223 120.200 -0.092 0.000 2.075 506 E HA 0.023 4.376 4.350 0.005 0.000 0.190 506 E C 0.309 176.925 176.600 0.026 0.000 0.969 506 E CA 0.441 56.820 56.400 -0.034 0.000 0.815 506 E CB 0.317 29.995 29.700 -0.037 0.000 0.776 506 E HN 0.009 nan 8.360 nan 0.000 0.457 507 N N -0.578 118.160 118.700 0.063 0.000 2.701 507 N HA -0.008 4.735 4.740 0.005 0.000 0.258 507 N C -0.770 174.857 175.510 0.195 0.000 1.262 507 N CA -0.113 53.010 53.050 0.121 0.000 0.780 507 N CB 0.422 38.970 38.487 0.101 0.000 1.380 507 N HN 0.016 nan 8.380 nan 0.000 0.548 508 Y N 3.320 123.696 120.300 0.127 0.000 2.128 508 Y HA -0.204 4.348 4.550 0.005 0.000 0.284 508 Y C 2.386 178.467 175.900 0.300 0.000 1.154 508 Y CA 2.295 60.528 58.100 0.222 0.000 1.149 508 Y CB 0.306 38.871 38.460 0.174 0.000 0.976 508 Y HN 0.555 nan 8.280 nan 0.000 0.505 509 K N 0.344 120.996 120.400 0.421 0.000 2.020 509 K HA -0.313 4.010 4.320 0.005 0.000 0.212 509 K C 2.226 178.996 176.600 0.284 0.000 1.050 509 K CA 2.149 58.650 56.287 0.357 0.000 0.929 509 K CB -0.380 32.275 32.500 0.258 0.000 0.714 509 K HN 0.510 nan 8.250 nan 0.000 0.443 510 E N -0.358 119.972 120.200 0.218 0.000 2.077 510 E HA -0.197 4.156 4.350 0.005 0.000 0.193 510 E C 1.814 178.539 176.600 0.208 0.000 0.989 510 E CA 1.052 57.559 56.400 0.178 0.000 0.800 510 E CB -0.158 29.626 29.700 0.140 0.000 0.746 510 E HN 0.454 nan 8.360 nan 0.000 0.452 511 A N 1.799 124.767 122.820 0.247 0.000 1.877 511 A HA -0.199 4.124 4.320 0.005 0.000 0.216 511 A C 2.065 179.858 177.584 0.347 0.000 1.186 511 A CA 1.281 53.543 52.037 0.376 0.000 0.620 511 A CB -1.350 17.871 19.000 0.369 0.000 0.822 511 A HN 0.748 nan 8.150 nan 0.000 0.443 512 W N 1.159 122.443 121.300 -0.028 0.000 2.363 512 W HA -0.182 4.481 4.660 0.004 0.000 0.296 512 W C 2.033 178.505 176.519 -0.078 0.000 1.212 512 W CA 1.710 58.855 57.345 -0.332 0.000 1.260 512 W CB -0.242 29.048 29.460 -0.284 0.000 1.131 512 W HN 0.530 nan 8.180 nan 0.000 0.530 513 N N 0.952 119.638 118.700 -0.023 0.000 2.120 513 N HA -0.193 4.550 4.740 0.005 0.000 0.188 513 N C 1.103 176.556 175.510 -0.095 0.000 1.024 513 N CA 1.901 54.901 53.050 -0.083 0.000 0.852 513 N CB -0.572 37.953 38.487 0.063 0.000 1.003 513 N HN 0.076 nan 8.380 nan 0.000 0.424 514 D N -0.315 120.114 120.400 0.048 0.000 2.117 514 D HA -0.159 4.484 4.640 0.005 0.000 0.198 514 D C 1.661 178.028 176.300 0.111 0.000 0.982 514 D CA 0.710 54.797 54.000 0.145 0.000 0.828 514 D CB -0.486 40.511 40.800 0.330 0.000 0.967 514 D HN 0.401 nan 8.370 nan 0.000 0.464 515 Y N 1.238 121.402 120.300 -0.226 0.000 2.181 515 Y HA -0.189 4.364 4.550 0.005 0.000 0.288 515 Y C 2.164 177.760 175.900 -0.506 0.000 1.146 515 Y CA 1.014 58.792 58.100 -0.538 0.000 1.164 515 Y CB -0.335 37.417 38.460 -1.180 0.000 0.982 515 Y HN -0.087 nan 8.280 nan 0.000 0.515 516 L N -0.098 120.727 121.223 -0.663 0.000 2.017 516 L HA -0.186 4.157 4.340 0.005 0.000 0.208 516 L C 2.217 178.896 176.870 -0.318 0.000 1.073 516 L CA 2.653 57.167 54.840 -0.544 0.000 0.745 516 L CB -1.268 40.468 42.059 -0.537 0.000 0.894 516 L HN 0.276 nan 8.230 nan 0.000 0.432 517 T N -0.087 114.338 114.554 -0.214 0.000 2.788 517 T HA -0.183 4.170 4.350 0.005 0.000 0.268 517 T C 1.796 176.440 174.700 -0.094 0.000 1.044 517 T CA 1.609 63.640 62.100 -0.115 0.000 1.139 517 T CB -0.423 68.412 68.868 -0.055 0.000 0.867 517 T HN 0.352 nan 8.240 nan 0.000 0.454 518 L N 0.981 122.147 121.223 -0.095 0.000 2.017 518 L HA -0.053 4.291 4.340 0.005 0.000 0.208 518 L C 2.470 179.314 176.870 -0.042 0.000 1.073 518 L CA 1.611 56.433 54.840 -0.029 0.000 0.745 518 L CB -1.085 40.986 42.059 0.020 0.000 0.894 518 L HN 0.270 nan 8.230 nan 0.000 0.432 519 C N -0.019 119.148 119.300 -0.221 0.000 2.413 519 C HA -0.152 4.311 4.460 0.005 0.000 0.276 519 C C 2.746 177.590 174.990 -0.244 0.000 1.248 519 C CA 1.122 59.947 59.018 -0.322 0.000 1.742 519 C CB -1.240 26.180 27.740 -0.535 0.000 2.017 519 C HN 0.517 nan 8.230 nan 0.000 0.481 520 R N 0.302 120.699 120.500 -0.171 0.000 2.280 520 R HA -0.068 4.275 4.340 0.005 0.000 0.207 520 R C 2.052 178.439 176.300 0.143 0.000 1.043 520 R CA 0.627 56.701 56.100 -0.043 0.000 1.006 520 R CB -0.135 30.108 30.300 -0.095 0.000 0.885 520 R HN 0.584 nan 8.270 nan 0.000 0.467 521 Q N -0.150 119.694 119.800 0.074 0.000 2.378 521 Q HA 0.073 4.416 4.340 0.005 0.000 0.205 521 Q C 1.360 177.333 176.000 -0.045 0.000 0.954 521 Q CA 0.886 56.741 55.803 0.087 0.000 0.901 521 Q CB -0.095 28.649 28.738 0.011 0.000 0.981 521 Q HN 0.410 nan 8.270 nan 0.000 0.483 522 G N 0.587 109.356 108.800 -0.052 0.000 2.634 522 G HA2 -0.338 3.625 3.960 0.005 0.000 0.309 522 G HA3 -0.338 3.625 3.960 0.005 0.000 0.309 522 G C 0.684 175.461 174.900 -0.204 0.000 1.265 522 G CA 0.280 45.263 45.100 -0.195 0.000 0.998 522 G HN 0.518 nan 8.290 nan 0.000 0.551 523 G N -0.414 108.206 108.800 -0.300 0.000 3.434 523 G HA2 0.451 4.414 3.960 0.005 0.000 0.258 523 G HA3 0.451 4.414 3.960 0.005 0.000 0.258 523 G C 1.536 176.123 174.900 -0.522 0.000 1.128 523 G CA 1.373 46.355 45.100 -0.198 0.000 0.792 523 G HN 1.751 nan 8.290 nan 0.000 0.539 524 S N -0.484 114.653 115.700 -0.938 0.000 2.547 524 S HA 0.177 4.650 4.470 0.005 0.000 0.235 524 S C 0.788 174.953 174.600 -0.725 0.000 0.980 524 S CA 0.325 57.611 58.200 -1.522 0.000 0.941 524 S CB 0.146 62.694 63.200 -1.087 0.000 0.763 524 S HN 0.320 nan 8.310 nan 0.000 0.532 525 K N 1.193 121.371 120.400 -0.370 0.000 2.508 525 K HA 0.512 4.835 4.320 0.005 0.000 0.260 525 K C -3.146 173.418 176.600 -0.060 0.000 0.949 525 K CA -2.447 53.744 56.287 -0.160 0.000 0.834 525 K CB 2.075 34.514 32.500 -0.101 0.000 1.365 525 K HN -0.034 nan 8.250 nan 0.000 0.437 526 P HA -0.006 nan 4.420 nan 0.000 0.274 526 P C 0.442 177.820 177.300 0.130 0.000 1.237 526 P CA -0.375 62.771 63.100 0.077 0.000 0.793 526 P CB 0.489 32.233 31.700 0.074 0.000 0.977 527 F N 2.664 122.652 119.950 0.064 0.000 2.063 527 F HA -0.314 4.216 4.527 0.005 0.000 0.297 527 F C 2.224 178.069 175.800 0.076 0.000 1.099 527 F CA 3.306 61.360 58.000 0.090 0.000 1.220 527 F CB -1.614 37.493 39.000 0.178 0.000 0.972 527 F HN 0.414 nan 8.300 nan 0.000 0.487 528 T N -2.590 111.866 114.554 -0.163 0.000 2.962 528 T HA -0.165 4.188 4.350 0.005 0.000 0.270 528 T C 1.706 176.293 174.700 -0.190 0.000 1.088 528 T CA 1.357 63.285 62.100 -0.287 0.000 1.127 528 T CB -0.430 68.403 68.868 -0.058 0.000 0.883 528 T HN 0.413 nan 8.240 nan 0.000 0.493 529 E N 1.180 121.320 120.200 -0.099 0.000 2.122 529 E HA 0.140 4.493 4.350 0.005 0.000 0.190 529 E C 2.002 178.554 176.600 -0.080 0.000 0.977 529 E CA 0.588 56.947 56.400 -0.070 0.000 0.820 529 E CB -0.633 29.046 29.700 -0.034 0.000 0.770 529 E HN 0.586 nan 8.360 nan 0.000 0.462 530 L N -0.388 120.786 121.223 -0.082 0.000 2.093 530 L HA -0.128 4.215 4.340 0.005 0.000 0.208 530 L C 2.363 179.172 176.870 -0.101 0.000 1.085 530 L CA 0.778 55.586 54.840 -0.052 0.000 0.755 530 L CB -0.439 41.628 42.059 0.013 0.000 0.904 530 L HN 0.066 nan 8.230 nan 0.000 0.435 531 V N -0.146 119.630 119.914 -0.229 0.000 2.295 531 V HA -0.282 3.841 4.120 0.005 0.000 0.246 531 V C 2.660 178.655 176.094 -0.166 0.000 1.049 531 V CA 1.756 63.899 62.300 -0.262 0.000 1.024 531 V CB -0.576 30.966 31.823 -0.467 0.000 0.648 531 V HN 0.401 nan 8.190 nan 0.000 0.447 532 R N -0.545 119.872 120.500 -0.138 0.000 2.081 532 R HA -0.110 4.233 4.340 0.005 0.000 0.235 532 R C 2.225 178.492 176.300 -0.055 0.000 1.131 532 R CA 1.395 57.443 56.100 -0.087 0.000 0.960 532 R CB -0.474 29.785 30.300 -0.068 0.000 0.856 532 R HN 0.410 nan 8.270 nan 0.000 0.436 533 V N 0.789 120.677 119.914 -0.044 0.000 2.407 533 V HA -0.190 3.933 4.120 0.005 0.000 0.248 533 V C 2.173 178.270 176.094 0.005 0.000 1.055 533 V CA 1.868 64.159 62.300 -0.016 0.000 1.049 533 V CB -0.489 31.328 31.823 -0.010 0.000 0.662 533 V HN 0.382 nan 8.190 nan 0.000 0.455 534 A N -0.755 122.067 122.820 0.004 0.000 2.235 534 A HA -0.019 4.304 4.320 0.005 0.000 0.208 534 A C 1.003 178.577 177.584 -0.016 0.000 1.172 534 A CA 0.793 52.865 52.037 0.059 0.000 0.786 534 A CB -0.772 18.282 19.000 0.091 0.000 0.804 534 A HN 0.737 nan 8.150 nan 0.000 0.479 535 N N -1.737 116.934 118.700 -0.048 0.000 2.776 535 N HA -0.133 4.610 4.740 0.005 0.000 0.249 535 N C -0.631 174.804 175.510 -0.125 0.000 1.111 535 N CA 0.469 53.483 53.050 -0.060 0.000 0.711 535 N CB -1.374 37.104 38.487 -0.014 0.000 1.065 535 N HN 0.516 nan 8.380 nan 0.000 0.556 536 L N 0.183 121.301 121.223 -0.174 0.000 2.331 536 L HA 0.635 4.978 4.340 0.005 0.000 0.268 536 L C 0.544 177.328 176.870 -0.143 0.000 1.015 536 L CA -1.024 53.687 54.840 -0.215 0.000 0.807 536 L CB 1.167 43.047 42.059 -0.299 0.000 1.293 536 L HN 0.008 nan 8.230 nan 0.000 0.451 537 I N 0.440 120.940 120.570 -0.117 0.000 2.336 537 I HA 0.146 4.319 4.170 0.005 0.000 0.292 537 I C 0.451 176.521 176.117 -0.078 0.000 0.991 537 I CA -0.213 61.042 61.300 -0.075 0.000 1.227 537 I CB 1.845 39.821 38.000 -0.041 0.000 1.366 537 I HN 0.558 nan 8.210 nan 0.000 0.466 538 S N 8.103 123.759 115.700 -0.074 0.000 2.558 538 S HA 0.120 4.593 4.470 0.005 0.000 0.288 538 S C -1.123 173.451 174.600 -0.043 0.000 1.318 538 S CA -0.926 57.229 58.200 -0.076 0.000 1.056 538 S CB 0.668 63.869 63.200 0.002 0.000 0.853 538 S HN 0.493 nan 8.310 nan 0.000 0.505 539 P HA -0.020 nan 4.420 nan 0.000 0.230 539 P C 0.673 177.893 177.300 -0.133 0.000 1.158 539 P CA 0.899 63.902 63.100 -0.161 0.000 0.769 539 P CB -0.070 31.403 31.700 -0.377 0.000 0.807 540 F N 0.173 120.174 119.950 0.086 0.000 2.743 540 F HA 0.159 4.689 4.527 0.005 0.000 0.297 540 F C 1.312 177.177 175.800 0.108 0.000 1.131 540 F CA -0.240 57.827 58.000 0.112 0.000 1.426 540 F CB -0.838 38.203 39.000 0.069 0.000 1.116 540 F HN -0.085 nan 8.300 nan 0.000 0.583 541 E N 1.382 121.710 120.200 0.215 0.000 2.376 541 E HA -0.004 4.349 4.350 0.005 0.000 0.266 541 E C -0.540 176.135 176.600 0.125 0.000 1.009 541 E CA -0.274 56.211 56.400 0.141 0.000 0.902 541 E CB 0.163 29.912 29.700 0.081 0.000 0.972 541 E HN -0.010 nan 8.360 nan 0.000 0.439 542 D N 3.635 124.101 120.400 0.110 0.000 2.533 542 D HA 0.159 4.802 4.640 0.005 0.000 0.236 542 D C 1.153 177.492 176.300 0.064 0.000 1.137 542 D CA 1.647 55.704 54.000 0.094 0.000 0.867 542 D CB 0.690 41.536 40.800 0.076 0.000 1.170 542 D HN 0.750 nan 8.370 nan 0.000 0.474 543 G N 1.579 110.412 108.800 0.055 0.000 2.205 543 G HA2 -0.397 3.566 3.960 0.005 0.000 0.261 543 G HA3 -0.397 3.566 3.960 0.005 0.000 0.261 543 G C 1.461 176.354 174.900 -0.013 0.000 0.980 543 G CA 0.429 45.531 45.100 0.004 0.000 0.632 543 G HN 0.653 nan 8.290 nan 0.000 0.533 544 C N -0.093 119.224 119.300 0.028 0.000 2.462 544 C HA 0.159 4.622 4.460 0.005 0.000 0.278 544 C C 2.929 177.933 174.990 0.023 0.000 1.253 544 C CA 2.110 61.145 59.018 0.029 0.000 1.713 544 C CB -1.148 26.625 27.740 0.055 0.000 2.049 544 C HN 0.573 nan 8.230 nan 0.000 0.477 545 V N 1.118 121.061 119.914 0.048 0.000 2.287 545 V HA -0.306 3.817 4.120 0.005 0.000 0.248 545 V C 2.556 178.604 176.094 -0.076 0.000 1.053 545 V CA 2.558 64.881 62.300 0.038 0.000 1.027 545 V CB -1.163 30.687 31.823 0.045 0.000 0.646 545 V HN 0.727 nan 8.190 nan 0.000 0.447 546 Q N 0.613 120.263 119.800 -0.250 0.000 2.030 546 Q HA -0.256 4.087 4.340 0.005 0.000 0.204 546 Q C 2.434 178.301 176.000 -0.221 0.000 0.986 546 Q CA 2.750 58.272 55.803 -0.469 0.000 0.843 546 Q CB -0.268 27.995 28.738 -0.793 0.000 0.904 546 Q HN 0.772 nan 8.270 nan 0.000 0.420 547 S N -0.831 114.785 115.700 -0.139 0.000 2.383 547 S HA -0.100 4.373 4.470 0.005 0.000 0.227 547 S C 1.973 176.536 174.600 -0.062 0.000 1.026 547 S CA 1.223 59.374 58.200 -0.082 0.000 0.981 547 S CB -0.592 62.578 63.200 -0.050 0.000 0.818 547 S HN 0.275 nan 8.310 nan 0.000 0.472 548 V N 2.731 122.618 119.914 -0.044 0.000 2.270 548 V HA -0.139 3.984 4.120 0.005 0.000 0.245 548 V C 2.869 178.892 176.094 -0.118 0.000 1.043 548 V CA 1.704 63.986 62.300 -0.030 0.000 1.014 548 V CB -0.994 30.864 31.823 0.059 0.000 0.645 548 V HN 0.652 nan 8.190 nan 0.000 0.447 549 V N -0.199 119.647 119.914 -0.114 0.000 2.720 549 V HA -0.040 4.083 4.120 0.005 0.000 0.256 549 V C 2.353 178.354 176.094 -0.155 0.000 1.082 549 V CA 2.009 64.199 62.300 -0.182 0.000 1.101 549 V CB -1.690 30.081 31.823 -0.085 0.000 0.693 549 V HN 0.426 nan 8.190 nan 0.000 0.479 550 G N 0.929 109.664 108.800 -0.107 0.000 2.418 550 G HA2 -0.092 3.871 3.960 0.005 0.000 0.217 550 G HA3 -0.092 3.871 3.960 0.005 0.000 0.217 550 G C 1.524 176.394 174.900 -0.051 0.000 1.158 550 G CA 0.869 45.927 45.100 -0.070 0.000 0.771 550 G HN 0.738 nan 8.290 nan 0.000 0.545 551 G N 0.673 109.441 108.800 -0.053 0.000 2.403 551 G HA2 -0.060 3.903 3.960 0.005 0.000 0.216 551 G HA3 -0.060 3.903 3.960 0.005 0.000 0.216 551 G C 1.633 176.533 174.900 0.000 0.000 1.154 551 G CA 0.791 45.897 45.100 0.010 0.000 0.784 551 G HN 0.296 nan 8.290 nan 0.000 0.538 552 I N 1.149 121.593 120.570 -0.210 0.000 2.179 552 I HA -0.101 4.072 4.170 0.005 0.000 0.242 552 I C 2.505 178.541 176.117 -0.134 0.000 1.088 552 I CA 1.059 62.126 61.300 -0.389 0.000 1.357 552 I CB -0.771 36.709 38.000 -0.868 0.000 1.051 552 I HN 0.374 nan 8.210 nan 0.000 0.409 553 E N 0.435 120.568 120.200 -0.113 0.000 2.118 553 E HA -0.194 4.159 4.350 0.005 0.000 0.195 553 E C 2.345 178.969 176.600 0.040 0.000 0.992 553 E CA 1.278 57.660 56.400 -0.031 0.000 0.804 553 E CB -0.375 29.304 29.700 -0.035 0.000 0.741 553 E HN 0.501 nan 8.360 nan 0.000 0.458 554 G N 0.586 109.420 108.800 0.057 0.000 2.421 554 G HA2 -0.310 3.653 3.960 0.005 0.000 0.216 554 G HA3 -0.310 3.653 3.960 0.005 0.000 0.216 554 G C 1.209 176.203 174.900 0.156 0.000 1.171 554 G CA 0.739 45.893 45.100 0.090 0.000 0.775 554 G HN 0.516 nan 8.290 nan 0.000 0.543 555 W N 1.215 122.549 121.300 0.057 0.000 2.355 555 W HA -0.003 4.660 4.660 0.005 0.000 0.309 555 W C 2.411 179.009 176.519 0.131 0.000 1.206 555 W CA 1.321 58.748 57.345 0.137 0.000 1.284 555 W CB -0.303 29.304 29.460 0.245 0.000 1.145 555 W HN 0.122 nan 8.180 nan 0.000 0.502 556 L N 0.860 122.285 121.223 0.336 0.000 2.042 556 L HA -0.298 4.045 4.340 0.005 0.000 0.210 556 L C 2.001 178.933 176.870 0.102 0.000 1.076 556 L CA 1.515 56.483 54.840 0.212 0.000 0.749 556 L CB -1.049 41.095 42.059 0.142 0.000 0.893 556 L HN 0.033 nan 8.230 nan 0.000 0.432 557 N N -0.525 118.210 118.700 0.057 0.000 2.550 557 N HA -0.098 4.645 4.740 0.005 0.000 0.186 557 N C 1.836 177.323 175.510 -0.038 0.000 1.110 557 N CA 1.203 54.267 53.050 0.024 0.000 0.912 557 N CB 0.000 38.501 38.487 0.023 0.000 0.968 557 N HN 0.369 nan 8.380 nan 0.000 0.448 558 S N -1.257 114.375 115.700 -0.113 0.000 2.535 558 S HA 0.138 4.611 4.470 0.005 0.000 0.214 558 S C 0.630 175.088 174.600 -0.237 0.000 0.980 558 S CA -0.379 57.722 58.200 -0.164 0.000 0.907 558 S CB 0.198 63.290 63.200 -0.179 0.000 0.790 558 S HN -0.156 nan 8.310 nan 0.000 0.510 559 V N 2.798 122.544 119.914 -0.280 0.000 2.481 559 V HA 0.361 4.484 4.120 0.005 0.000 0.286 559 V C -0.278 175.682 176.094 -0.224 0.000 1.042 559 V CA -0.744 61.382 62.300 -0.289 0.000 0.928 559 V CB 1.448 33.074 31.823 -0.329 0.000 0.986 559 V HN 0.340 nan 8.190 nan 0.000 0.462 560 D N 3.284 123.558 120.400 -0.209 0.000 2.483 560 D HA 0.067 4.710 4.640 0.005 0.000 0.220 560 D C 1.125 177.274 176.300 -0.253 0.000 1.173 560 D CA -0.355 53.535 54.000 -0.182 0.000 0.964 560 D CB 0.551 41.273 40.800 -0.130 0.000 1.046 560 D HN 0.673 nan 8.370 nan 0.000 0.517 561 D N 2.107 122.297 120.400 -0.350 0.000 2.269 561 D HA -0.199 4.444 4.640 0.005 0.000 0.208 561 D C 0.947 177.136 176.300 -0.185 0.000 0.963 561 D CA 0.583 54.310 54.000 -0.455 0.000 0.864 561 D CB -0.052 40.282 40.800 -0.777 0.000 0.936 561 D HN 0.510 nan 8.370 nan 0.000 0.505 562 Q N 0.683 120.407 119.800 -0.127 0.000 2.482 562 Q HA 0.017 4.360 4.340 0.005 0.000 0.209 562 Q C 0.911 176.872 176.000 -0.064 0.000 0.961 562 Q CA 0.242 56.009 55.803 -0.060 0.000 0.945 562 Q CB 0.212 28.922 28.738 -0.046 0.000 1.012 562 Q HN 0.370 nan 8.270 nan 0.000 0.515 563 S N 0.000 115.637 115.700 -0.104 0.000 2.498 563 S HA 0.000 4.473 4.470 0.005 0.000 0.327 563 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 563 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517