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 1a5b_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHDIL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.106 62.100 0.011 0.000 1.349 3 T CB 0.000 68.876 68.868 0.012 0.000 0.612 4 L N -0.152 121.095 121.223 0.040 0.000 2.307 4 L HA 0.429 4.769 4.340 -0.001 0.000 0.211 4 L C 0.407 177.295 176.870 0.030 0.000 1.099 4 L CA 0.415 55.271 54.840 0.027 0.000 0.816 4 L CB -0.140 41.936 42.059 0.028 0.000 0.952 4 L HN 0.434 nan 8.230 nan 0.000 0.455 5 L N -1.222 120.040 121.223 0.065 0.000 2.301 5 L HA 0.374 4.714 4.340 -0.001 0.000 0.264 5 L C -0.297 176.494 176.870 -0.131 0.000 1.016 5 L CA -0.943 53.917 54.840 0.034 0.000 0.821 5 L CB 1.291 43.455 42.059 0.174 0.000 1.346 5 L HN -0.127 nan 8.230 nan 0.000 0.429 6 N N 1.467 120.051 118.700 -0.194 0.000 2.452 6 N HA 0.138 4.878 4.740 -0.001 0.000 0.266 6 N C -2.051 173.075 175.510 -0.640 0.000 1.175 6 N CA -1.407 51.451 53.050 -0.321 0.000 0.945 6 N CB 1.357 39.693 38.487 -0.251 0.000 1.063 6 N HN 0.273 nan 8.380 nan 0.000 0.472 7 P HA 0.074 nan 4.420 nan 0.000 0.236 7 P C -0.727 176.115 177.300 -0.763 0.000 1.177 7 P CA 0.804 63.285 63.100 -1.032 0.000 0.773 7 P CB 0.122 31.375 31.700 -0.745 0.000 0.878 8 Y N -1.217 118.781 120.300 -0.504 0.000 2.446 8 Y HA 0.493 5.043 4.550 -0.001 0.000 0.338 8 Y C 0.014 175.555 175.900 -0.598 0.000 1.055 8 Y CA -0.815 57.065 58.100 -0.366 0.000 1.101 8 Y CB 1.080 39.421 38.460 -0.199 0.000 1.221 8 Y HN -0.289 nan 8.280 nan 0.000 0.460 9 F N 1.990 121.976 119.950 0.060 0.000 2.451 9 F HA 0.516 5.043 4.527 -0.000 0.000 0.367 9 F C 0.813 176.479 175.800 -0.224 0.000 1.100 9 F CA -0.375 57.473 58.000 -0.253 0.000 1.171 9 F CB 0.873 39.846 39.000 -0.045 0.000 1.405 9 F HN 0.770 nan 8.300 nan 0.000 0.482 10 G N 2.730 111.368 108.800 -0.270 0.000 2.543 10 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.286 10 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.286 10 G C 0.854 175.749 174.900 -0.008 0.000 1.153 10 G CA 0.619 45.724 45.100 0.007 0.000 0.968 10 G HN 0.479 nan 8.290 nan 0.000 0.544 11 E N 0.624 120.731 120.200 -0.155 0.000 2.447 11 E HA 0.383 4.733 4.350 -0.001 0.000 0.195 11 E C 0.540 177.028 176.600 -0.187 0.000 1.028 11 E CA 0.172 56.356 56.400 -0.359 0.000 0.876 11 E CB 0.116 29.440 29.700 -0.628 0.000 0.885 11 E HN 0.372 nan 8.360 nan 0.000 0.500 12 F N 0.355 120.531 119.950 0.377 0.000 2.397 12 F HA 0.666 5.192 4.527 -0.001 0.000 0.331 12 F C 1.388 177.426 175.800 0.397 0.000 1.090 12 F CA -0.100 58.127 58.000 0.380 0.000 1.065 12 F CB 1.402 40.578 39.000 0.294 0.000 1.184 12 F HN 0.067 nan 8.300 nan 0.000 0.499 13 G N 0.427 109.478 108.800 0.419 0.000 2.456 13 G HA2 0.438 4.397 3.960 -0.001 0.000 0.204 13 G HA3 0.438 4.397 3.960 -0.001 0.000 0.204 13 G C -0.054 174.727 174.900 -0.199 0.000 1.193 13 G CA -0.089 45.075 45.100 0.106 0.000 1.220 13 G HN 1.896 nan 8.290 nan 0.000 0.565 14 G N -1.092 107.203 108.800 -0.841 0.000 2.660 14 G HA2 0.322 4.281 3.960 -0.001 0.000 0.215 14 G HA3 0.322 4.281 3.960 -0.001 0.000 0.215 14 G C -0.064 174.702 174.900 -0.223 0.000 1.345 14 G CA 0.541 45.175 45.100 -0.777 0.000 0.877 14 G HN 1.682 nan 8.290 nan 0.000 0.549 15 M N -0.124 119.314 119.600 -0.270 0.000 2.400 15 M HA 0.305 4.785 4.480 -0.001 0.000 0.241 15 M C -1.192 175.014 176.300 -0.158 0.000 1.158 15 M CA -0.156 55.089 55.300 -0.091 0.000 0.613 15 M CB 1.414 33.973 32.600 -0.069 0.000 1.615 15 M HN 0.414 nan 8.290 nan 0.000 0.371 16 Y N 1.869 122.207 120.300 0.063 0.000 2.735 16 Y HA 0.361 4.910 4.550 -0.000 0.000 0.354 16 Y C 0.503 176.443 175.900 0.067 0.000 1.288 16 Y CA -0.682 57.461 58.100 0.071 0.000 1.836 16 Y CB -0.214 38.300 38.460 0.090 0.000 1.920 16 Y HN 0.356 nan 8.280 nan 0.000 0.438 17 V N -1.381 118.601 119.914 0.112 0.000 2.960 17 V HA 0.751 4.871 4.120 -0.001 0.000 0.315 17 V C -2.587 173.528 176.094 0.035 0.000 1.087 17 V CA -3.338 59.013 62.300 0.086 0.000 0.982 17 V CB 1.656 33.524 31.823 0.076 0.000 1.039 17 V HN 0.087 nan 8.190 nan 0.000 0.437 18 P HA 0.179 nan 4.420 nan 0.000 0.267 18 P C 0.471 177.749 177.300 -0.036 0.000 1.200 18 P CA 0.073 63.172 63.100 -0.002 0.000 0.772 18 P CB 0.590 32.286 31.700 -0.006 0.000 0.855 19 Q N 2.276 122.055 119.800 -0.036 0.000 2.133 19 Q HA -0.226 4.114 4.340 -0.001 0.000 0.208 19 Q C 1.643 177.591 176.000 -0.087 0.000 0.991 19 Q CA 1.728 57.499 55.803 -0.054 0.000 0.867 19 Q CB -1.024 27.692 28.738 -0.037 0.000 0.911 19 Q HN 0.486 nan 8.270 nan 0.000 0.417 20 I N -0.551 119.970 120.570 -0.080 0.000 2.315 20 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 20 I C 1.442 177.419 176.117 -0.234 0.000 1.125 20 I CA 1.448 62.684 61.300 -0.105 0.000 1.392 20 I CB -0.043 37.921 38.000 -0.060 0.000 1.065 20 I HN 0.294 nan 8.210 nan 0.000 0.424 21 L N -0.823 120.251 121.223 -0.249 0.000 2.558 21 L HA 0.006 4.345 4.340 -0.001 0.000 0.225 21 L C 2.175 178.809 176.870 -0.393 0.000 1.128 21 L CA -0.100 54.495 54.840 -0.408 0.000 0.868 21 L CB -0.394 41.516 42.059 -0.248 0.000 1.006 21 L HN 0.200 nan 8.230 nan 0.000 0.454 22 M N 0.116 119.564 119.600 -0.252 0.000 2.108 22 M HA -0.110 4.369 4.480 -0.001 0.000 0.261 22 M C -0.184 175.974 176.300 -0.237 0.000 1.066 22 M CA 1.980 57.167 55.300 -0.188 0.000 1.107 22 M CB -2.006 30.522 32.600 -0.119 0.000 1.356 22 M HN 0.024 nan 8.290 nan 0.000 0.406 23 P HA -0.081 nan 4.420 nan 0.000 0.216 23 P C 1.316 178.400 177.300 -0.360 0.000 1.150 23 P CA 1.947 64.885 63.100 -0.270 0.000 0.837 23 P CB -0.175 31.388 31.700 -0.227 0.000 0.786 24 A N -0.726 121.644 122.820 -0.750 0.000 1.902 24 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 24 A C 2.190 179.650 177.584 -0.206 0.000 1.181 24 A CA 1.397 53.036 52.037 -0.664 0.000 0.623 24 A CB -1.606 16.517 19.000 -1.462 0.000 0.818 24 A HN 0.110 nan 8.150 nan 0.000 0.443 25 L N -0.335 120.777 121.223 -0.185 0.000 2.056 25 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 25 L C 2.255 179.091 176.870 -0.056 0.000 1.078 25 L CA 1.222 56.043 54.840 -0.032 0.000 0.749 25 L CB -0.636 41.416 42.059 -0.011 0.000 0.901 25 L HN 0.429 nan 8.230 nan 0.000 0.433 26 N N -0.308 118.353 118.700 -0.066 0.000 2.244 26 N HA -0.209 4.531 4.740 -0.001 0.000 0.183 26 N C 1.824 177.322 175.510 -0.021 0.000 1.016 26 N CA 0.947 53.974 53.050 -0.037 0.000 0.866 26 N CB -0.027 38.438 38.487 -0.037 0.000 0.980 26 N HN 0.478 nan 8.380 nan 0.000 0.430 27 Q N 0.792 120.584 119.800 -0.013 0.000 2.046 27 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 27 Q C 2.134 178.154 176.000 0.033 0.000 0.975 27 Q CA 0.972 56.792 55.803 0.029 0.000 0.836 27 Q CB -0.052 28.733 28.738 0.079 0.000 0.896 27 Q HN 0.167 nan 8.270 nan 0.000 0.428 28 L N 1.436 122.684 121.223 0.042 0.000 2.046 28 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 28 L C 2.256 179.097 176.870 -0.048 0.000 1.077 28 L CA 2.139 56.986 54.840 0.012 0.000 0.747 28 L CB -0.608 41.460 42.059 0.016 0.000 0.896 28 L HN 0.343 nan 8.230 nan 0.000 0.432 29 E N -0.775 119.377 120.200 -0.080 0.000 2.077 29 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 29 E C 2.047 178.661 176.600 0.024 0.000 0.989 29 E CA 1.259 57.624 56.400 -0.059 0.000 0.800 29 E CB -0.198 29.458 29.700 -0.073 0.000 0.746 29 E HN 0.631 nan 8.360 nan 0.000 0.452 30 E N 0.635 120.837 120.200 0.002 0.000 2.072 30 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 30 E C 1.889 178.473 176.600 -0.027 0.000 0.985 30 E CA 1.197 57.592 56.400 -0.008 0.000 0.801 30 E CB -0.154 29.541 29.700 -0.007 0.000 0.750 30 E HN 0.283 nan 8.360 nan 0.000 0.452 31 A N 0.857 123.667 122.820 -0.018 0.000 1.902 31 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 31 A C 2.089 179.620 177.584 -0.089 0.000 1.181 31 A CA 1.357 53.365 52.037 -0.049 0.000 0.623 31 A CB -1.023 17.961 19.000 -0.027 0.000 0.818 31 A HN 0.456 nan 8.150 nan 0.000 0.443 32 F N 1.042 120.873 119.950 -0.199 0.000 2.095 32 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 32 F C 2.194 177.864 175.800 -0.217 0.000 1.104 32 F CA 1.977 59.829 58.000 -0.245 0.000 1.232 32 F CB -0.567 38.274 39.000 -0.265 0.000 0.987 32 F HN 0.024 nan 8.300 nan 0.000 0.475 33 V N 1.225 120.967 119.914 -0.286 0.000 2.343 33 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 33 V C 2.535 178.449 176.094 -0.301 0.000 1.051 33 V CA 2.355 64.451 62.300 -0.340 0.000 1.036 33 V CB -0.738 31.004 31.823 -0.136 0.000 0.654 33 V HN 0.303 nan 8.190 nan 0.000 0.451 34 R N 0.330 120.697 120.500 -0.221 0.000 2.070 34 R HA -0.119 4.221 4.340 -0.001 0.000 0.233 34 R C 2.510 178.660 176.300 -0.249 0.000 1.137 34 R CA 1.509 57.501 56.100 -0.181 0.000 0.945 34 R CB -0.785 29.438 30.300 -0.128 0.000 0.845 34 R HN 0.513 nan 8.270 nan 0.000 0.430 35 A N 1.400 123.980 122.820 -0.400 0.000 1.892 35 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 35 A C 2.102 179.409 177.584 -0.460 0.000 1.188 35 A CA 1.458 53.085 52.037 -0.684 0.000 0.631 35 A CB -0.440 17.785 19.000 -1.293 0.000 0.822 35 A HN 0.236 nan 8.150 nan 0.000 0.447 36 Q N -0.350 119.169 119.800 -0.467 0.000 2.226 36 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 36 Q C 1.686 177.602 176.000 -0.139 0.000 0.975 36 Q CA 1.228 56.856 55.803 -0.292 0.000 0.866 36 Q CB -0.260 28.173 28.738 -0.508 0.000 0.915 36 Q HN 0.582 nan 8.270 nan 0.000 0.440 37 K N 0.634 120.944 120.400 -0.152 0.000 2.305 37 K HA -0.003 4.316 4.320 -0.001 0.000 0.199 37 K C 0.197 176.780 176.600 -0.029 0.000 1.047 37 K CA 0.113 56.353 56.287 -0.078 0.000 0.976 37 K CB 0.086 32.536 32.500 -0.083 0.000 0.765 37 K HN 0.095 nan 8.250 nan 0.000 0.474 38 D N 2.312 122.699 120.400 -0.021 0.000 2.336 38 D HA 0.044 4.684 4.640 -0.001 0.000 0.249 38 D C -1.493 174.875 176.300 0.113 0.000 1.213 38 D CA -2.280 51.746 54.000 0.044 0.000 0.870 38 D CB 1.400 42.233 40.800 0.055 0.000 1.076 38 D HN -0.087 nan 8.370 nan 0.000 0.483 39 P HA -0.148 nan 4.420 nan 0.000 0.217 39 P C 0.784 178.140 177.300 0.095 0.000 1.150 39 P CA 0.873 64.022 63.100 0.082 0.000 0.832 39 P CB 0.574 32.302 31.700 0.048 0.000 0.787 40 E N -0.620 119.636 120.200 0.093 0.000 2.106 40 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 40 E C 1.949 178.613 176.600 0.107 0.000 0.984 40 E CA 0.729 57.176 56.400 0.079 0.000 0.806 40 E CB -1.078 28.661 29.700 0.065 0.000 0.750 40 E HN 0.328 nan 8.360 nan 0.000 0.458 41 F N 2.353 122.315 119.950 0.020 0.000 2.146 41 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 41 F C 2.190 178.037 175.800 0.077 0.000 1.096 41 F CA 1.257 59.273 58.000 0.027 0.000 1.275 41 F CB 0.094 39.101 39.000 0.011 0.000 1.008 41 F HN -0.111 nan 8.300 nan 0.000 0.480 42 Q N 0.712 120.686 119.800 0.291 0.000 2.124 42 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 42 Q C 2.509 178.551 176.000 0.071 0.000 0.977 42 Q CA 1.494 57.435 55.803 0.231 0.000 0.850 42 Q CB -1.186 27.684 28.738 0.219 0.000 0.901 42 Q HN 0.555 nan 8.270 nan 0.000 0.429 43 A N 0.885 123.725 122.820 0.034 0.000 1.930 43 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 43 A C 2.113 179.669 177.584 -0.046 0.000 1.175 43 A CA 1.618 53.651 52.037 -0.007 0.000 0.627 43 A CB -0.514 18.486 19.000 0.001 0.000 0.815 43 A HN 0.416 nan 8.150 nan 0.000 0.443 44 Q N -1.786 117.964 119.800 -0.082 0.000 2.046 44 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 44 Q C 1.899 177.827 176.000 -0.120 0.000 0.975 44 Q CA 1.611 57.340 55.803 -0.124 0.000 0.836 44 Q CB -0.277 28.354 28.738 -0.179 0.000 0.896 44 Q HN 0.580 nan 8.270 nan 0.000 0.428 45 F N 0.957 120.653 119.950 -0.423 0.000 2.134 45 F HA -0.103 4.423 4.527 -0.000 0.000 0.299 45 F C 2.026 177.699 175.800 -0.211 0.000 1.097 45 F CA 1.352 59.103 58.000 -0.414 0.000 1.264 45 F CB -0.959 37.723 39.000 -0.530 0.000 1.001 45 F HN 0.158 nan 8.300 nan 0.000 0.479 46 A N -0.175 122.543 122.820 -0.170 0.000 1.902 46 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 46 A C 1.992 179.491 177.584 -0.142 0.000 1.181 46 A CA 1.951 53.857 52.037 -0.219 0.000 0.623 46 A CB -1.342 17.582 19.000 -0.126 0.000 0.818 46 A HN 0.488 nan 8.150 nan 0.000 0.443 47 D N -0.369 119.978 120.400 -0.089 0.000 2.104 47 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 47 D C 1.870 178.145 176.300 -0.043 0.000 0.994 47 D CA 1.454 55.418 54.000 -0.059 0.000 0.830 47 D CB -0.165 40.605 40.800 -0.050 0.000 0.959 47 D HN 0.415 nan 8.370 nan 0.000 0.452 48 L N -0.062 121.137 121.223 -0.040 0.000 1.989 48 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 48 L C 2.635 179.533 176.870 0.047 0.000 1.071 48 L CA 0.868 55.715 54.840 0.013 0.000 0.749 48 L CB -0.488 41.576 42.059 0.008 0.000 0.890 48 L HN 0.248 nan 8.230 nan 0.000 0.431 49 L N -0.315 120.871 121.223 -0.061 0.000 2.042 49 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 49 L C 2.697 179.531 176.870 -0.060 0.000 1.076 49 L CA 1.479 56.264 54.840 -0.092 0.000 0.749 49 L CB -0.527 41.365 42.059 -0.279 0.000 0.893 49 L HN 0.292 nan 8.230 nan 0.000 0.432 50 K N 0.246 120.605 120.400 -0.069 0.000 1.975 50 K HA -0.118 4.202 4.320 -0.001 0.000 0.210 50 K C 1.773 178.354 176.600 -0.032 0.000 1.041 50 K CA 1.489 57.745 56.287 -0.052 0.000 0.942 50 K CB -0.006 32.462 32.500 -0.055 0.000 0.729 50 K HN 0.270 nan 8.250 nan 0.000 0.439 51 N N -0.548 118.143 118.700 -0.015 0.000 2.494 51 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 51 N C 1.253 176.775 175.510 0.021 0.000 1.076 51 N CA 0.760 53.808 53.050 -0.004 0.000 0.908 51 N CB 0.192 38.678 38.487 -0.001 0.000 0.967 51 N HN 0.338 nan 8.380 nan 0.000 0.449 52 Y N 0.487 120.726 120.300 -0.101 0.000 2.594 52 Y HA 0.402 4.951 4.550 -0.000 0.000 0.283 52 Y C 2.114 177.910 175.900 -0.174 0.000 1.140 52 Y CA 0.502 58.511 58.100 -0.153 0.000 1.261 52 Y CB -0.161 38.213 38.460 -0.143 0.000 1.358 52 Y HN -0.059 nan 8.280 nan 0.000 0.513 53 A N -0.322 122.418 122.820 -0.133 0.000 2.030 53 A HA 0.394 4.714 4.320 -0.001 0.000 0.215 53 A C 1.701 179.242 177.584 -0.072 0.000 1.164 53 A CA 0.984 52.951 52.037 -0.116 0.000 0.697 53 A CB -0.919 18.113 19.000 0.054 0.000 0.827 53 A HN 1.030 nan 8.150 nan 0.000 0.457 54 G N -0.707 108.053 108.800 -0.068 0.000 2.141 54 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.195 54 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.195 54 G C 0.073 174.955 174.900 -0.031 0.000 1.012 54 G CA -0.044 45.027 45.100 -0.048 0.000 0.696 54 G HN 0.542 nan 8.290 nan 0.000 0.508 55 R N 0.642 121.120 120.500 -0.035 0.000 2.560 55 R HA 0.472 4.812 4.340 -0.001 0.000 0.270 55 R C -2.088 174.191 176.300 -0.036 0.000 1.074 55 R CA -1.258 54.821 56.100 -0.035 0.000 1.140 55 R CB 0.795 31.061 30.300 -0.057 0.000 1.073 55 R HN 0.212 nan 8.270 nan 0.000 0.527 56 P HA 0.035 nan 4.420 nan 0.000 0.279 56 P C -0.424 176.872 177.300 -0.007 0.000 1.239 56 P CA -0.321 62.768 63.100 -0.019 0.000 0.789 56 P CB 0.975 32.665 31.700 -0.017 0.000 0.933 57 T N -0.380 114.176 114.554 0.003 0.000 2.868 57 T HA 0.517 4.867 4.350 -0.001 0.000 0.292 57 T C 0.579 175.291 174.700 0.020 0.000 1.028 57 T CA -0.727 61.380 62.100 0.013 0.000 1.059 57 T CB 0.497 69.379 68.868 0.023 0.000 0.991 57 T HN 0.533 nan 8.240 nan 0.000 0.531 58 A N 1.400 124.235 122.820 0.024 0.000 2.346 58 A HA 0.586 4.906 4.320 -0.001 0.000 0.252 58 A C -0.205 177.411 177.584 0.054 0.000 1.089 58 A CA -0.745 51.313 52.037 0.035 0.000 0.797 58 A CB 0.012 19.031 19.000 0.032 0.000 1.047 58 A HN 0.908 nan 8.150 nan 0.000 0.494 59 L N 1.166 122.435 121.223 0.076 0.000 2.353 59 L HA 0.423 4.763 4.340 -0.001 0.000 0.270 59 L C -0.206 176.788 176.870 0.207 0.000 1.003 59 L CA 0.256 55.171 54.840 0.124 0.000 0.862 59 L CB 1.240 43.343 42.059 0.073 0.000 1.221 59 L HN 0.610 nan 8.230 nan 0.000 0.430 60 T N 4.210 118.864 114.554 0.166 0.000 2.749 60 T HA 0.192 4.541 4.350 -0.001 0.000 0.295 60 T C -0.018 174.705 174.700 0.039 0.000 0.936 60 T CA -0.264 61.899 62.100 0.105 0.000 1.060 60 T CB 0.507 69.397 68.868 0.036 0.000 0.904 60 T HN 0.422 nan 8.240 nan 0.000 0.500 61 K N 2.916 123.244 120.400 -0.119 0.000 2.316 61 K HA 0.236 4.555 4.320 -0.001 0.000 0.289 61 K C -0.831 175.591 176.600 -0.297 0.000 1.070 61 K CA -0.529 55.416 56.287 -0.570 0.000 0.928 61 K CB 0.107 32.237 32.500 -0.617 0.000 1.039 61 K HN 0.613 nan 8.250 nan 0.000 0.480 62 C N 5.518 124.655 119.300 -0.272 0.000 2.168 62 C HA 0.197 4.656 4.460 -0.001 0.000 0.333 62 C C 1.280 176.177 174.990 -0.155 0.000 1.106 62 C CA -0.639 58.286 59.018 -0.155 0.000 1.574 62 C CB -0.190 27.488 27.740 -0.103 0.000 2.055 62 C HN 0.922 nan 8.230 nan 0.000 0.473 63 Q N 1.351 121.073 119.800 -0.130 0.000 2.123 63 Q HA -0.092 4.248 4.340 -0.001 0.000 0.196 63 Q C 1.673 177.623 176.000 -0.084 0.000 0.958 63 Q CA 1.105 56.843 55.803 -0.108 0.000 0.841 63 Q CB 0.088 28.773 28.738 -0.088 0.000 0.915 63 Q HN 0.679 nan 8.270 nan 0.000 0.455 64 N N 1.435 120.099 118.700 -0.060 0.000 2.104 64 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 64 N C 1.920 177.358 175.510 -0.120 0.000 1.024 64 N CA 1.413 54.438 53.050 -0.042 0.000 0.853 64 N CB -0.327 38.182 38.487 0.037 0.000 1.008 64 N HN 0.442 nan 8.380 nan 0.000 0.424 65 I N -1.366 119.127 120.570 -0.130 0.000 2.546 65 I HA -0.026 4.144 4.170 -0.001 0.000 0.255 65 I C 1.395 177.411 176.117 -0.169 0.000 1.163 65 I CA 1.363 62.541 61.300 -0.204 0.000 1.457 65 I CB -0.728 37.194 38.000 -0.130 0.000 1.092 65 I HN 0.034 nan 8.210 nan 0.000 0.434 66 T N -0.980 113.499 114.554 -0.126 0.000 3.145 66 T HA 0.538 4.888 4.350 -0.001 0.000 0.255 66 T C 0.830 175.475 174.700 -0.092 0.000 1.039 66 T CA -0.034 62.003 62.100 -0.104 0.000 0.928 66 T CB -0.269 68.543 68.868 -0.093 0.000 1.029 66 T HN 0.346 nan 8.240 nan 0.000 0.554 67 A N 0.600 123.360 122.820 -0.098 0.000 2.524 67 A HA 0.557 4.876 4.320 -0.001 0.000 0.250 67 A C 1.640 179.183 177.584 -0.069 0.000 1.078 67 A CA 0.246 52.238 52.037 -0.076 0.000 0.761 67 A CB -1.027 17.931 19.000 -0.070 0.000 1.012 67 A HN 1.506 nan 8.150 nan 0.000 0.500 68 G N 1.622 110.390 108.800 -0.052 0.000 2.157 68 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.239 68 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.239 68 G C 0.403 175.277 174.900 -0.044 0.000 0.982 68 G CA 1.001 46.074 45.100 -0.044 0.000 0.650 68 G HN 2.333 nan 8.290 nan 0.000 0.527 69 T N -3.927 110.598 114.554 -0.048 0.000 2.864 69 T HA 0.734 5.083 4.350 -0.001 0.000 0.289 69 T C 0.442 175.118 174.700 -0.040 0.000 1.082 69 T CA -0.747 61.327 62.100 -0.045 0.000 1.009 69 T CB 1.955 70.791 68.868 -0.053 0.000 1.234 69 T HN -0.025 nan 8.240 nan 0.000 0.526 70 R N 0.373 120.852 120.500 -0.035 0.000 2.356 70 R HA 0.361 4.700 4.340 -0.001 0.000 0.234 70 R C 0.259 176.542 176.300 -0.029 0.000 0.929 70 R CA -0.110 55.972 56.100 -0.029 0.000 1.084 70 R CB -0.583 29.703 30.300 -0.024 0.000 1.105 70 R HN 0.744 nan 8.270 nan 0.000 0.515 71 T N 0.358 114.889 114.554 -0.038 0.000 2.806 71 T HA 0.287 4.637 4.350 -0.001 0.000 0.290 71 T C -0.123 174.552 174.700 -0.040 0.000 0.966 71 T CA 0.007 62.086 62.100 -0.036 0.000 1.060 71 T CB 1.575 70.415 68.868 -0.046 0.000 0.927 71 T HN -0.064 nan 8.240 nan 0.000 0.485 72 T N 4.324 118.864 114.554 -0.022 0.000 2.788 72 T HA 0.458 4.807 4.350 -0.001 0.000 0.296 72 T C -0.622 174.068 174.700 -0.017 0.000 1.009 72 T CA -0.553 61.526 62.100 -0.034 0.000 0.949 72 T CB 0.514 69.393 68.868 0.018 0.000 0.946 72 T HN 0.276 nan 8.240 nan 0.000 0.453 73 L N 4.680 125.849 121.223 -0.091 0.000 2.307 73 L HA 0.645 4.984 4.340 -0.001 0.000 0.284 73 L C -1.597 175.189 176.870 -0.141 0.000 1.023 73 L CA -0.606 54.202 54.840 -0.053 0.000 0.810 73 L CB 0.640 42.664 42.059 -0.058 0.000 1.231 73 L HN 0.558 nan 8.230 nan 0.000 0.423 74 Y N 4.658 124.951 120.300 -0.012 0.000 2.462 74 Y HA 0.616 5.165 4.550 -0.001 0.000 0.346 74 Y C -0.703 175.198 175.900 0.002 0.000 0.976 74 Y CA -0.635 57.463 58.100 -0.003 0.000 1.044 74 Y CB 2.018 40.480 38.460 0.003 0.000 1.230 74 Y HN 0.378 nan 8.280 nan 0.000 0.455 75 L N 3.743 125.064 121.223 0.163 0.000 2.305 75 L HA 0.453 4.792 4.340 -0.001 0.000 0.284 75 L C -0.538 176.393 176.870 0.103 0.000 1.013 75 L CA -1.230 53.669 54.840 0.099 0.000 0.819 75 L CB 1.578 43.665 42.059 0.047 0.000 1.227 75 L HN 0.397 nan 8.230 nan 0.000 0.417 76 K N 3.820 124.272 120.400 0.086 0.000 2.338 76 K HA 0.127 4.446 4.320 -0.001 0.000 0.290 76 K C 0.020 176.653 176.600 0.055 0.000 1.069 76 K CA -0.140 56.191 56.287 0.074 0.000 0.941 76 K CB 0.383 32.928 32.500 0.075 0.000 1.023 76 K HN 0.258 nan 8.250 nan 0.000 0.477 77 R N 4.384 124.914 120.500 0.050 0.000 4.154 77 R HA 0.021 4.361 4.340 -0.001 0.000 0.186 77 R C -0.107 176.215 176.300 0.036 0.000 1.750 77 R CA -0.009 56.113 56.100 0.036 0.000 1.431 77 R CB -0.113 30.205 30.300 0.029 0.000 1.383 77 R HN 0.639 nan 8.270 nan 0.000 0.788 78 E N 0.936 121.162 120.200 0.045 0.000 2.427 78 E HA -0.110 4.240 4.350 -0.001 0.000 0.196 78 E C 0.992 177.625 176.600 0.055 0.000 1.028 78 E CA 0.562 56.999 56.400 0.062 0.000 0.864 78 E CB 0.253 30.007 29.700 0.090 0.000 0.813 78 E HN 0.519 nan 8.360 nan 0.000 0.514 79 D N 0.208 120.630 120.400 0.037 0.000 2.312 79 D HA -0.144 4.496 4.640 -0.001 0.000 0.211 79 D C 1.656 177.962 176.300 0.009 0.000 0.964 79 D CA 0.397 54.411 54.000 0.024 0.000 0.877 79 D CB -0.234 40.574 40.800 0.012 0.000 0.924 79 D HN 0.245 nan 8.370 nan 0.000 0.515 80 L N -0.220 121.009 121.223 0.010 0.000 2.592 80 L HA 0.169 4.508 4.340 -0.001 0.000 0.227 80 L C 0.819 177.690 176.870 0.003 0.000 1.127 80 L CA -0.467 54.374 54.840 0.002 0.000 0.884 80 L CB -0.047 42.014 42.059 0.004 0.000 1.065 80 L HN 0.006 nan 8.230 nan 0.000 0.457 81 L N 0.067 121.297 121.223 0.011 0.000 2.439 81 L HA 0.083 4.423 4.340 -0.001 0.000 0.269 81 L C 0.555 177.427 176.870 0.003 0.000 1.179 81 L CA -0.052 54.798 54.840 0.016 0.000 0.828 81 L CB 0.291 42.370 42.059 0.032 0.000 1.106 81 L HN 0.064 nan 8.230 nan 0.000 0.467 82 H N 3.446 122.457 119.070 -0.098 0.000 3.157 82 H HA 0.364 4.920 4.556 -0.001 0.000 0.299 82 H C 1.017 176.292 175.328 -0.089 0.000 0.961 82 H CA 1.033 56.992 56.048 -0.148 0.000 1.428 82 H CB 0.174 29.745 29.762 -0.318 0.000 1.459 82 H HN 0.770 nan 8.280 nan 0.000 0.566 83 G N 2.528 111.017 108.800 -0.520 0.000 2.238 83 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 83 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 83 G C 1.208 176.008 174.900 -0.167 0.000 0.996 83 G CA 0.457 45.333 45.100 -0.374 0.000 0.632 83 G HN 1.790 nan 8.290 nan 0.000 0.503 84 G N -0.732 108.003 108.800 -0.109 0.000 2.159 84 G HA2 0.338 4.298 3.960 -0.001 0.000 0.256 84 G HA3 0.338 4.298 3.960 -0.001 0.000 0.256 84 G C 0.573 175.471 174.900 -0.003 0.000 0.977 84 G CA 1.233 46.307 45.100 -0.044 0.000 0.652 84 G HN 2.518 nan 8.290 nan 0.000 0.531 85 A N -0.918 121.900 122.820 -0.004 0.000 2.594 85 A HA 0.720 5.040 4.320 -0.001 0.000 0.295 85 A C 0.830 178.432 177.584 0.031 0.000 1.071 85 A CA 0.535 52.602 52.037 0.051 0.000 0.685 85 A CB 0.308 19.321 19.000 0.022 0.000 1.285 85 A HN 1.144 nan 8.150 nan 0.000 0.405 86 H N 0.903 119.981 119.070 0.013 0.000 2.489 86 H HA -0.087 4.469 4.556 -0.001 0.000 0.295 86 H C 1.056 176.410 175.328 0.044 0.000 1.082 86 H CA 1.750 57.814 56.048 0.026 0.000 1.295 86 H CB -0.193 29.580 29.762 0.020 0.000 1.380 86 H HN 0.736 nan 8.280 nan 0.000 0.548 87 K N 0.376 120.357 120.400 -0.699 0.000 2.144 87 K HA -0.157 4.163 4.320 -0.001 0.000 0.209 87 K C 2.145 178.678 176.600 -0.111 0.000 1.047 87 K CA 2.256 58.293 56.287 -0.417 0.000 0.927 87 K CB -0.120 32.214 32.500 -0.278 0.000 0.716 87 K HN 0.386 nan 8.250 nan 0.000 0.454 88 T N 1.462 115.988 114.554 -0.046 0.000 2.699 88 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 88 T C 1.482 176.250 174.700 0.113 0.000 1.036 88 T CA 1.487 63.621 62.100 0.057 0.000 1.147 88 T CB -0.336 68.585 68.868 0.089 0.000 0.862 88 T HN 0.266 nan 8.240 nan 0.000 0.446 89 N N 1.971 120.738 118.700 0.112 0.000 2.018 89 N HA -0.183 4.556 4.740 -0.001 0.000 0.196 89 N C 2.094 177.778 175.510 0.289 0.000 1.043 89 N CA 2.003 55.166 53.050 0.188 0.000 0.856 89 N CB -0.616 37.974 38.487 0.172 0.000 1.042 89 N HN 0.682 nan 8.380 nan 0.000 0.423 90 Q N 0.516 120.466 119.800 0.249 0.000 2.297 90 Q HA 0.080 4.419 4.340 -0.001 0.000 0.204 90 Q C 1.733 177.854 176.000 0.201 0.000 0.962 90 Q CA 0.913 56.900 55.803 0.306 0.000 0.879 90 Q CB -0.408 28.501 28.738 0.286 0.000 0.947 90 Q HN 0.068 nan 8.270 nan 0.000 0.462 91 V N 0.656 120.649 119.914 0.131 0.000 2.548 91 V HA -0.147 3.973 4.120 -0.001 0.000 0.249 91 V C 2.148 178.271 176.094 0.049 0.000 1.055 91 V CA 1.276 63.631 62.300 0.092 0.000 1.065 91 V CB -0.388 31.469 31.823 0.057 0.000 0.681 91 V HN 0.396 nan 8.190 nan 0.000 0.462 92 L N 0.076 121.337 121.223 0.063 0.000 2.056 92 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 92 L C 2.638 179.378 176.870 -0.216 0.000 1.078 92 L CA 1.703 56.552 54.840 0.015 0.000 0.749 92 L CB -1.077 41.082 42.059 0.167 0.000 0.901 92 L HN 0.451 nan 8.230 nan 0.000 0.433 93 G N -1.006 107.495 108.800 -0.497 0.000 2.421 93 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 93 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 93 G C 1.483 176.064 174.900 -0.532 0.000 1.171 93 G CA 0.328 44.538 45.100 -1.483 0.000 0.775 93 G HN 0.356 nan 8.290 nan 0.000 0.543 94 Q N 0.080 119.875 119.800 -0.008 0.000 2.124 94 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 94 Q C 3.017 179.038 176.000 0.035 0.000 0.977 94 Q CA 1.097 57.014 55.803 0.190 0.000 0.850 94 Q CB -0.228 28.702 28.738 0.320 0.000 0.901 94 Q HN 0.497 nan 8.270 nan 0.000 0.429 95 A N 0.901 123.721 122.820 -0.000 0.000 1.898 95 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 95 A C 2.038 179.598 177.584 -0.040 0.000 1.181 95 A CA 0.947 52.978 52.037 -0.010 0.000 0.620 95 A CB -0.612 18.368 19.000 -0.033 0.000 0.819 95 A HN 0.282 nan 8.150 nan 0.000 0.442 96 L N -1.160 120.008 121.223 -0.093 0.000 2.131 96 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 96 L C 2.510 179.470 176.870 0.150 0.000 1.092 96 L CA 0.707 55.518 54.840 -0.049 0.000 0.759 96 L CB -0.440 41.442 42.059 -0.295 0.000 0.903 96 L HN 0.355 nan 8.230 nan 0.000 0.435 97 L N 0.031 121.346 121.223 0.152 0.000 2.056 97 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 97 L C 2.695 179.537 176.870 -0.047 0.000 1.078 97 L CA 1.984 56.877 54.840 0.088 0.000 0.749 97 L CB -0.835 41.261 42.059 0.061 0.000 0.901 97 L HN 0.144 nan 8.230 nan 0.000 0.433 98 A N -0.962 121.783 122.820 -0.125 0.000 1.902 98 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 98 A C 2.320 179.914 177.584 0.018 0.000 1.181 98 A CA 1.785 53.777 52.037 -0.074 0.000 0.623 98 A CB -0.428 18.578 19.000 0.011 0.000 0.818 98 A HN 0.437 nan 8.150 nan 0.000 0.443 99 K N -0.769 119.645 120.400 0.024 0.000 2.097 99 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 99 K C 2.334 178.960 176.600 0.045 0.000 1.050 99 K CA 1.373 57.679 56.287 0.032 0.000 0.938 99 K CB -0.183 32.327 32.500 0.017 0.000 0.718 99 K HN 0.544 nan 8.250 nan 0.000 0.442 100 R N 1.218 121.757 120.500 0.065 0.000 2.096 100 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 100 R C 1.741 178.063 176.300 0.036 0.000 1.127 100 R CA 1.412 57.550 56.100 0.064 0.000 0.968 100 R CB -0.074 30.269 30.300 0.071 0.000 0.861 100 R HN 0.121 nan 8.270 nan 0.000 0.440 101 M N 0.060 119.679 119.600 0.032 0.000 2.628 101 M HA 0.155 4.635 4.480 -0.001 0.000 0.232 101 M C 0.796 177.126 176.300 0.051 0.000 1.128 101 M CA 0.803 56.128 55.300 0.042 0.000 1.040 101 M CB 0.729 33.365 32.600 0.060 0.000 1.608 101 M HN 0.556 nan 8.290 nan 0.000 0.507 102 G N 1.741 110.567 108.800 0.043 0.000 2.168 102 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 102 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 102 G C -0.054 174.876 174.900 0.050 0.000 0.997 102 G CA 0.239 45.363 45.100 0.040 0.000 0.708 102 G HN 0.469 nan 8.290 nan 0.000 0.520 103 K N -0.032 120.409 120.400 0.069 0.000 2.118 103 K HA 0.544 4.864 4.320 -0.001 0.000 0.264 103 K C 1.320 177.965 176.600 0.075 0.000 1.000 103 K CA 0.132 56.474 56.287 0.092 0.000 0.929 103 K CB 1.137 33.728 32.500 0.151 0.000 1.021 103 K HN 0.297 nan 8.250 nan 0.000 0.463 104 S N 0.043 115.788 115.700 0.075 0.000 2.549 104 S HA 0.109 4.579 4.470 -0.001 0.000 0.225 104 S C 0.060 174.697 174.600 0.061 0.000 1.039 104 S CA -0.366 57.866 58.200 0.054 0.000 0.942 104 S CB 0.290 63.513 63.200 0.039 0.000 0.881 104 S HN 0.501 nan 8.310 nan 0.000 0.503 105 E N 0.772 121.026 120.200 0.091 0.000 2.235 105 E HA 0.659 5.009 4.350 -0.001 0.000 0.265 105 E C -1.039 175.634 176.600 0.122 0.000 0.940 105 E CA -0.632 55.824 56.400 0.093 0.000 0.819 105 E CB 1.260 31.022 29.700 0.104 0.000 1.206 105 E HN 0.111 nan 8.360 nan 0.000 0.409 106 I N 2.432 123.054 120.570 0.086 0.000 2.533 106 I HA 0.407 4.577 4.170 -0.001 0.000 0.290 106 I C -0.704 175.439 176.117 0.044 0.000 1.056 106 I CA -0.494 60.848 61.300 0.070 0.000 1.057 106 I CB 1.318 39.339 38.000 0.035 0.000 1.240 106 I HN 0.494 nan 8.210 nan 0.000 0.423 107 I N 4.777 125.369 120.570 0.037 0.000 2.474 107 I HA 0.809 4.979 4.170 -0.001 0.000 0.294 107 I C 0.042 176.205 176.117 0.075 0.000 1.005 107 I CA -0.479 60.891 61.300 0.116 0.000 1.113 107 I CB 2.073 40.209 38.000 0.227 0.000 1.289 107 I HN 0.684 nan 8.210 nan 0.000 0.436 108 A N 4.668 127.558 122.820 0.116 0.000 2.602 108 A HA 0.921 5.241 4.320 -0.001 0.000 0.290 108 A C -1.697 176.008 177.584 0.202 0.000 1.114 108 A CA -0.621 51.452 52.037 0.060 0.000 0.683 108 A CB 1.917 20.832 19.000 -0.141 0.000 1.281 108 A HN 0.670 nan 8.150 nan 0.000 0.416 109 E N -0.400 119.924 120.200 0.207 0.000 2.367 109 E HA 0.788 5.137 4.350 -0.001 0.000 0.273 109 E C -0.885 175.820 176.600 0.176 0.000 0.903 109 E CA -0.703 55.831 56.400 0.223 0.000 0.764 109 E CB 1.581 31.429 29.700 0.247 0.000 1.252 109 E HN 0.528 nan 8.360 nan 0.000 0.446 110 T N -0.478 114.157 114.554 0.136 0.000 2.883 110 T HA 0.755 5.104 4.350 -0.001 0.000 0.301 110 T C 0.253 175.009 174.700 0.093 0.000 1.158 110 T CA -0.512 61.653 62.100 0.108 0.000 1.007 110 T CB 1.895 70.805 68.868 0.069 0.000 1.186 110 T HN 0.578 nan 8.240 nan 0.000 0.499 111 G N 0.069 108.914 108.800 0.076 0.000 2.451 111 G HA2 0.459 4.418 3.960 -0.001 0.000 0.188 111 G HA3 0.459 4.418 3.960 -0.001 0.000 0.188 111 G C 1.459 176.393 174.900 0.056 0.000 1.512 111 G CA 0.319 45.462 45.100 0.070 0.000 0.679 111 G HN 0.856 nan 8.290 nan 0.000 0.640 112 A N -0.124 122.722 122.820 0.044 0.000 2.178 112 A HA 0.369 4.689 4.320 -0.001 0.000 0.218 112 A C 2.234 179.842 177.584 0.041 0.000 1.157 112 A CA 1.850 53.910 52.037 0.038 0.000 0.689 112 A CB -0.773 18.243 19.000 0.026 0.000 0.787 112 A HN 2.009 nan 8.150 nan 0.000 0.465 113 G N -1.465 107.360 108.800 0.043 0.000 2.299 113 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.237 113 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.237 113 G C 1.132 176.043 174.900 0.018 0.000 1.027 113 G CA 1.124 46.244 45.100 0.033 0.000 0.619 113 G HN 0.610 nan 8.290 nan 0.000 0.513 114 Q N 0.271 120.085 119.800 0.023 0.000 2.096 114 Q HA -0.091 4.249 4.340 -0.001 0.000 0.204 114 Q C 2.029 178.032 176.000 0.005 0.000 0.982 114 Q CA 2.756 58.563 55.803 0.007 0.000 0.850 114 Q CB -0.529 28.214 28.738 0.010 0.000 0.901 114 Q HN 0.839 nan 8.270 nan 0.000 0.422 115 H N -1.259 117.768 119.070 -0.072 0.000 2.395 115 H HA 0.075 4.630 4.556 -0.001 0.000 0.299 115 H C 1.679 176.961 175.328 -0.078 0.000 1.070 115 H CA 1.842 57.832 56.048 -0.096 0.000 1.356 115 H CB -0.481 29.207 29.762 -0.123 0.000 1.401 115 H HN 0.340 nan 8.280 nan 0.000 0.524 116 G N -0.113 108.590 108.800 -0.161 0.000 2.421 116 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 116 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 116 G C 1.818 176.616 174.900 -0.170 0.000 1.171 116 G CA 1.126 46.112 45.100 -0.190 0.000 0.775 116 G HN 0.376 nan 8.290 nan 0.000 0.543 117 V N 1.522 121.371 119.914 -0.108 0.000 2.343 117 V HA -0.117 4.003 4.120 -0.001 0.000 0.247 117 V C 3.304 179.339 176.094 -0.098 0.000 1.051 117 V CA 1.972 64.221 62.300 -0.086 0.000 1.036 117 V CB -0.777 31.013 31.823 -0.056 0.000 0.654 117 V HN 0.478 nan 8.190 nan 0.000 0.451 118 A N -0.351 122.396 122.820 -0.121 0.000 1.898 118 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 118 A C 2.487 179.998 177.584 -0.121 0.000 1.181 118 A CA 2.145 54.123 52.037 -0.098 0.000 0.620 118 A CB -0.664 18.291 19.000 -0.076 0.000 0.819 118 A HN 0.507 nan 8.150 nan 0.000 0.442 119 S N 0.031 115.579 115.700 -0.253 0.000 2.368 119 S HA -0.056 4.414 4.470 -0.001 0.000 0.225 119 S C 2.297 176.822 174.600 -0.126 0.000 1.030 119 S CA 1.195 59.255 58.200 -0.234 0.000 0.999 119 S CB -0.476 62.505 63.200 -0.366 0.000 0.844 119 S HN 0.797 nan 8.310 nan 0.000 0.459 120 A N 1.897 124.646 122.820 -0.118 0.000 1.902 120 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 120 A C 2.199 179.763 177.584 -0.034 0.000 1.181 120 A CA 1.675 53.667 52.037 -0.075 0.000 0.623 120 A CB -0.746 18.207 19.000 -0.079 0.000 0.818 120 A HN 0.535 nan 8.150 nan 0.000 0.443 121 L N -1.852 119.368 121.223 -0.004 0.000 2.072 121 L HA 0.188 4.528 4.340 -0.001 0.000 0.205 121 L C 2.413 179.321 176.870 0.064 0.000 1.079 121 L CA 2.088 56.975 54.840 0.079 0.000 0.752 121 L CB -1.306 40.853 42.059 0.166 0.000 0.906 121 L HN 0.167 nan 8.230 nan 0.000 0.436 122 A N 0.086 122.923 122.820 0.028 0.000 1.873 122 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 122 A C 2.413 179.963 177.584 -0.056 0.000 1.186 122 A CA 1.969 53.993 52.037 -0.021 0.000 0.616 122 A CB -1.078 17.917 19.000 -0.008 0.000 0.823 122 A HN 0.554 nan 8.150 nan 0.000 0.442 123 S N 0.092 115.767 115.700 -0.041 0.000 2.356 123 S HA -0.073 4.396 4.470 -0.001 0.000 0.223 123 S C 2.343 176.917 174.600 -0.045 0.000 1.032 123 S CA 1.288 59.465 58.200 -0.039 0.000 1.005 123 S CB -0.580 62.599 63.200 -0.034 0.000 0.867 123 S HN 0.809 nan 8.310 nan 0.000 0.449 124 A N 1.506 124.302 122.820 -0.040 0.000 1.883 124 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 124 A C 2.166 179.715 177.584 -0.058 0.000 1.186 124 A CA 1.655 53.670 52.037 -0.037 0.000 0.624 124 A CB -0.830 18.158 19.000 -0.019 0.000 0.822 124 A HN 0.422 nan 8.150 nan 0.000 0.444 125 L N -0.546 120.622 121.223 -0.091 0.000 2.046 125 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 125 L C 1.685 178.455 176.870 -0.166 0.000 1.077 125 L CA 1.756 56.488 54.840 -0.181 0.000 0.747 125 L CB -0.249 41.571 42.059 -0.400 0.000 0.896 125 L HN 0.378 nan 8.230 nan 0.000 0.432 126 L N -0.377 120.766 121.223 -0.133 0.000 2.685 126 L HA 0.349 4.689 4.340 -0.001 0.000 0.233 126 L C 1.152 177.984 176.870 -0.063 0.000 1.173 126 L CA 0.274 55.052 54.840 -0.104 0.000 0.961 126 L CB -0.695 41.303 42.059 -0.102 0.000 1.217 126 L HN 0.466 nan 8.230 nan 0.000 0.478 127 G N 1.309 110.077 108.800 -0.054 0.000 2.246 127 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.273 127 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.273 127 G C -0.145 174.743 174.900 -0.020 0.000 1.055 127 G CA 0.042 45.122 45.100 -0.034 0.000 0.851 127 G HN 0.279 nan 8.290 nan 0.000 0.500 128 L N -0.793 120.418 121.223 -0.019 0.000 2.325 128 L HA 0.572 4.912 4.340 -0.001 0.000 0.278 128 L C 0.221 177.089 176.870 -0.004 0.000 1.023 128 L CA -1.279 53.559 54.840 -0.002 0.000 0.811 128 L CB 1.597 43.660 42.059 0.006 0.000 1.249 128 L HN -0.040 nan 8.230 nan 0.000 0.431 129 K N 1.833 122.238 120.400 0.007 0.000 2.312 129 K HA 0.275 4.594 4.320 -0.001 0.000 0.287 129 K C -0.681 175.920 176.600 0.003 0.000 1.062 129 K CA -0.042 56.246 56.287 0.002 0.000 0.934 129 K CB 0.942 33.448 32.500 0.011 0.000 1.027 129 K HN 0.456 nan 8.250 nan 0.000 0.478 130 C N 5.028 124.318 119.300 -0.018 0.000 2.345 130 C HA 0.604 5.063 4.460 -0.001 0.000 0.323 130 C C -0.853 174.105 174.990 -0.053 0.000 1.276 130 C CA -0.811 58.189 59.018 -0.030 0.000 1.543 130 C CB -0.169 27.543 27.740 -0.047 0.000 2.211 130 C HN 0.982 nan 8.230 nan 0.000 0.493 131 R N 5.850 126.315 120.500 -0.059 0.000 2.437 131 R HA 0.785 5.125 4.340 -0.001 0.000 0.310 131 R C -1.482 174.717 176.300 -0.168 0.000 0.955 131 R CA -0.683 55.338 56.100 -0.131 0.000 0.851 131 R CB 0.914 31.127 30.300 -0.146 0.000 1.161 131 R HN 0.687 nan 8.270 nan 0.000 0.446 132 I N 3.528 123.974 120.570 -0.208 0.000 2.378 132 I HA 0.299 4.469 4.170 -0.001 0.000 0.291 132 I C -0.727 175.258 176.117 -0.219 0.000 0.992 132 I CA -1.229 59.983 61.300 -0.148 0.000 1.154 132 I CB 1.270 39.215 38.000 -0.092 0.000 1.315 132 I HN 0.535 nan 8.210 nan 0.000 0.448 133 Y N 6.316 126.632 120.300 0.027 0.000 2.304 133 Y HA 0.587 5.136 4.550 -0.001 0.000 0.328 133 Y C 0.229 176.150 175.900 0.034 0.000 1.123 133 Y CA -0.203 57.914 58.100 0.028 0.000 1.218 133 Y CB 1.435 39.918 38.460 0.039 0.000 1.207 133 Y HN 0.470 nan 8.280 nan 0.000 0.495 134 M N 1.589 121.287 119.600 0.164 0.000 2.413 134 M HA 0.539 5.019 4.480 -0.001 0.000 0.287 134 M C -0.664 175.702 176.300 0.109 0.000 1.186 134 M CA -0.529 54.842 55.300 0.118 0.000 0.927 134 M CB 1.850 34.495 32.600 0.075 0.000 1.715 134 M HN 0.786 nan 8.290 nan 0.000 0.478 135 G N 1.460 110.323 108.800 0.106 0.000 2.372 135 G HA2 0.517 4.477 3.960 -0.001 0.000 0.283 135 G HA3 0.517 4.477 3.960 -0.001 0.000 0.283 135 G C 0.722 175.688 174.900 0.109 0.000 1.177 135 G CA 0.091 45.253 45.100 0.102 0.000 0.842 135 G HN 1.069 nan 8.290 nan 0.000 0.503 136 A N 2.617 125.523 122.820 0.143 0.000 1.894 136 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 136 A C 2.257 179.899 177.584 0.096 0.000 1.237 136 A CA 2.388 54.512 52.037 0.145 0.000 0.660 136 A CB -0.599 18.511 19.000 0.183 0.000 0.835 136 A HN 0.719 nan 8.150 nan 0.000 0.461 137 K N -0.736 119.717 120.400 0.087 0.000 2.074 137 K HA -0.277 4.042 4.320 -0.001 0.000 0.209 137 K C 1.769 178.409 176.600 0.066 0.000 1.048 137 K CA 2.213 58.541 56.287 0.068 0.000 0.926 137 K CB -0.317 32.223 32.500 0.066 0.000 0.713 137 K HN 0.524 nan 8.250 nan 0.000 0.444 138 D N -0.405 120.040 120.400 0.074 0.000 2.149 138 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 138 D C 1.790 178.130 176.300 0.067 0.000 0.972 138 D CA 0.796 54.839 54.000 0.071 0.000 0.835 138 D CB 0.293 41.141 40.800 0.079 0.000 0.966 138 D HN 0.055 nan 8.370 nan 0.000 0.476 139 V N 1.657 121.613 119.914 0.071 0.000 2.214 139 V HA -0.305 3.815 4.120 -0.001 0.000 0.245 139 V C 2.436 178.565 176.094 0.057 0.000 1.047 139 V CA 2.337 64.677 62.300 0.067 0.000 0.998 139 V CB -1.064 30.804 31.823 0.075 0.000 0.633 139 V HN 0.457 nan 8.190 nan 0.000 0.446 140 E N 0.755 120.986 120.200 0.052 0.000 2.169 140 E HA -0.334 4.015 4.350 -0.001 0.000 0.202 140 E C 2.183 178.803 176.600 0.033 0.000 1.016 140 E CA 2.078 58.500 56.400 0.037 0.000 0.817 140 E CB -0.439 29.280 29.700 0.031 0.000 0.736 140 E HN 0.575 nan 8.360 nan 0.000 0.462 141 R N 0.055 120.579 120.500 0.040 0.000 2.073 141 R HA 0.004 4.344 4.340 -0.001 0.000 0.229 141 R C 1.517 177.844 176.300 0.045 0.000 1.120 141 R CA 1.151 57.275 56.100 0.039 0.000 0.967 141 R CB 0.042 30.370 30.300 0.045 0.000 0.862 141 R HN 0.180 nan 8.270 nan 0.000 0.436 142 Q N 0.380 120.211 119.800 0.052 0.000 2.242 142 Q HA 0.200 4.540 4.340 -0.001 0.000 0.246 142 Q C 0.999 177.038 176.000 0.064 0.000 0.883 142 Q CA 0.095 55.933 55.803 0.058 0.000 0.984 142 Q CB 0.976 29.748 28.738 0.057 0.000 1.096 142 Q HN 0.150 nan 8.270 nan 0.000 0.452 143 S N 2.176 117.910 115.700 0.057 0.000 2.380 143 S HA -0.147 4.323 4.470 -0.001 0.000 0.229 143 S C -0.586 174.070 174.600 0.094 0.000 1.043 143 S CA 1.661 59.898 58.200 0.062 0.000 1.038 143 S CB -0.836 62.382 63.200 0.030 0.000 0.872 143 S HN 0.461 nan 8.310 nan 0.000 0.456 144 P HA -0.060 nan 4.420 nan 0.000 0.215 144 P C 0.526 177.917 177.300 0.152 0.000 1.157 144 P CA 1.275 64.454 63.100 0.132 0.000 0.863 144 P CB -0.259 31.513 31.700 0.120 0.000 0.787 145 N N -0.325 118.437 118.700 0.103 0.000 2.244 145 N HA -0.088 4.652 4.740 -0.001 0.000 0.183 145 N C 1.816 177.367 175.510 0.068 0.000 1.016 145 N CA 0.756 53.848 53.050 0.071 0.000 0.866 145 N CB -1.087 37.429 38.487 0.048 0.000 0.980 145 N HN -0.021 nan 8.380 nan 0.000 0.430 146 V N 0.401 120.369 119.914 0.091 0.000 2.295 146 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 146 V C 1.854 178.020 176.094 0.120 0.000 1.049 146 V CA 1.376 63.728 62.300 0.087 0.000 1.024 146 V CB -0.654 31.225 31.823 0.094 0.000 0.648 146 V HN 0.249 nan 8.190 nan 0.000 0.447 147 F N 1.295 121.250 119.950 0.008 0.000 2.134 147 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 147 F C 2.578 178.381 175.800 0.005 0.000 1.097 147 F CA 1.581 59.585 58.000 0.007 0.000 1.264 147 F CB -0.395 38.612 39.000 0.012 0.000 1.001 147 F HN -0.027 nan 8.300 nan 0.000 0.479 148 R N -0.321 120.164 120.500 -0.025 0.000 2.091 148 R HA -0.215 4.124 4.340 -0.001 0.000 0.238 148 R C 2.306 178.518 176.300 -0.147 0.000 1.136 148 R CA 2.108 58.136 56.100 -0.119 0.000 0.959 148 R CB -0.577 29.712 30.300 -0.017 0.000 0.856 148 R HN 0.367 nan 8.270 nan 0.000 0.437 149 M N -0.042 119.505 119.600 -0.089 0.000 2.117 149 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 149 M C 2.305 178.537 176.300 -0.114 0.000 1.065 149 M CA 1.627 56.875 55.300 -0.087 0.000 1.114 149 M CB -0.256 32.309 32.600 -0.058 0.000 1.361 149 M HN 0.081 nan 8.290 nan 0.000 0.408 150 R N 0.502 120.922 120.500 -0.132 0.000 2.073 150 R HA -0.076 4.264 4.340 -0.001 0.000 0.234 150 R C 2.165 178.341 176.300 -0.205 0.000 1.134 150 R CA 1.276 57.293 56.100 -0.138 0.000 0.952 150 R CB -0.946 29.298 30.300 -0.094 0.000 0.850 150 R HN 0.423 nan 8.270 nan 0.000 0.433 151 L N 0.562 121.568 121.223 -0.362 0.000 2.081 151 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 151 L C 2.208 178.972 176.870 -0.177 0.000 1.080 151 L CA 1.346 55.980 54.840 -0.342 0.000 0.754 151 L CB -0.276 41.503 42.059 -0.467 0.000 0.893 151 L HN 0.202 nan 8.230 nan 0.000 0.433 152 M N -0.932 118.583 119.600 -0.142 0.000 2.633 152 M HA 0.125 4.605 4.480 -0.001 0.000 0.226 152 M C 1.369 177.629 176.300 -0.068 0.000 1.137 152 M CA 0.714 55.965 55.300 -0.081 0.000 1.020 152 M CB 0.121 32.684 32.600 -0.061 0.000 1.675 152 M HN 0.381 nan 8.290 nan 0.000 0.500 153 G N 0.526 109.279 108.800 -0.079 0.000 2.179 153 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 153 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 153 G C 0.284 175.149 174.900 -0.058 0.000 0.977 153 G CA 0.106 45.170 45.100 -0.060 0.000 0.641 153 G HN 0.717 nan 8.290 nan 0.000 0.533 154 A N 0.172 122.951 122.820 -0.068 0.000 2.462 154 A HA 0.542 4.862 4.320 -0.001 0.000 0.243 154 A C 0.544 178.087 177.584 -0.069 0.000 1.076 154 A CA 0.753 52.748 52.037 -0.069 0.000 0.773 154 A CB 0.344 19.297 19.000 -0.079 0.000 1.010 154 A HN 0.692 nan 8.150 nan 0.000 0.493 155 E N 2.585 122.738 120.200 -0.077 0.000 2.014 155 E HA 0.385 4.735 4.350 -0.001 0.000 0.275 155 E C -1.216 175.314 176.600 -0.116 0.000 0.997 155 E CA -0.446 55.903 56.400 -0.084 0.000 0.804 155 E CB 0.486 30.134 29.700 -0.086 0.000 1.090 155 E HN 0.375 nan 8.360 nan 0.000 0.401 156 V N 7.303 127.165 119.914 -0.087 0.000 2.387 156 V HA 0.144 4.264 4.120 -0.001 0.000 0.260 156 V C 0.423 176.457 176.094 -0.100 0.000 1.054 156 V CA -0.163 62.085 62.300 -0.088 0.000 0.967 156 V CB 0.141 31.944 31.823 -0.034 0.000 1.036 156 V HN 0.640 nan 8.190 nan 0.000 0.481 157 I N 8.667 129.120 120.570 -0.195 0.000 2.322 157 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 157 I C -1.840 174.233 176.117 -0.074 0.000 1.060 157 I CA -1.696 59.489 61.300 -0.192 0.000 1.309 157 I CB 1.325 39.054 38.000 -0.452 0.000 1.415 157 I HN 0.412 nan 8.210 nan 0.000 0.492 158 P HA 0.113 nan 4.420 nan 0.000 0.274 158 P C -0.524 176.661 177.300 -0.192 0.000 1.291 158 P CA 0.002 63.103 63.100 0.002 0.000 0.815 158 P CB 0.974 32.738 31.700 0.107 0.000 0.897 159 V N 6.423 126.259 119.914 -0.130 0.000 2.427 159 V HA 0.336 4.456 4.120 -0.001 0.000 0.286 159 V C -0.058 175.906 176.094 -0.217 0.000 1.034 159 V CA -0.226 61.935 62.300 -0.232 0.000 0.893 159 V CB 0.814 32.647 31.823 0.018 0.000 0.982 159 V HN 0.704 nan 8.190 nan 0.000 0.452 160 H N 0.704 119.815 119.070 0.069 0.000 3.287 160 H HA 0.624 5.180 4.556 -0.001 0.000 0.329 160 H C -0.865 174.487 175.328 0.041 0.000 1.130 160 H CA -0.884 55.195 56.048 0.052 0.000 1.593 160 H CB 0.684 30.474 29.762 0.046 0.000 1.916 160 H HN 0.300 nan 8.280 nan 0.000 0.503 161 S N 2.396 118.181 115.700 0.141 0.000 2.605 161 S HA 0.508 4.978 4.470 -0.001 0.000 0.142 161 S C 1.307 175.947 174.600 0.067 0.000 1.452 161 S CA -0.214 58.046 58.200 0.100 0.000 1.240 161 S CB 0.654 63.891 63.200 0.063 0.000 1.538 161 S HN 1.337 nan 8.310 nan 0.000 0.394 162 G N 2.334 111.175 108.800 0.069 0.000 5.229 162 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.250 162 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.250 162 G C 0.291 175.220 174.900 0.049 0.000 1.380 162 G CA 0.309 45.438 45.100 0.047 0.000 0.933 162 G HN 0.762 nan 8.290 nan 0.000 0.731 163 S N 1.567 117.294 115.700 0.044 0.000 2.505 163 S HA 0.593 5.063 4.470 -0.001 0.000 0.276 163 S C 0.465 175.103 174.600 0.063 0.000 1.274 163 S CA 0.673 58.900 58.200 0.045 0.000 1.053 163 S CB 1.529 64.747 63.200 0.031 0.000 0.919 163 S HN 1.830 nan 8.310 nan 0.000 0.490 164 A N 2.846 125.709 122.820 0.072 0.000 3.339 164 A HA 0.520 4.840 4.320 -0.001 0.000 0.219 164 A C 0.207 177.844 177.584 0.089 0.000 0.974 164 A CA -0.619 51.469 52.037 0.085 0.000 1.050 164 A CB 0.015 19.073 19.000 0.097 0.000 1.271 164 A HN 0.743 nan 8.150 nan 0.000 0.565 165 T N -3.388 111.224 114.554 0.096 0.000 2.804 165 T HA 0.551 4.901 4.350 -0.001 0.000 0.290 165 T C 0.957 175.736 174.700 0.133 0.000 1.099 165 T CA -0.104 62.061 62.100 0.109 0.000 1.011 165 T CB 0.575 69.510 68.868 0.111 0.000 1.291 165 T HN 0.548 nan 8.240 nan 0.000 0.523 166 L N 1.601 122.914 121.223 0.151 0.000 1.951 166 L HA -0.106 4.234 4.340 -0.001 0.000 0.222 166 L C 2.801 179.809 176.870 0.229 0.000 1.078 166 L CA 2.724 57.671 54.840 0.177 0.000 0.778 166 L CB -0.914 41.255 42.059 0.182 0.000 0.893 166 L HN 0.950 nan 8.230 nan 0.000 0.436 167 K N -1.731 118.861 120.400 0.320 0.000 2.211 167 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 167 K C 1.406 178.152 176.600 0.243 0.000 1.047 167 K CA 1.810 58.343 56.287 0.410 0.000 0.935 167 K CB -0.608 32.226 32.500 0.557 0.000 0.728 167 K HN 0.403 nan 8.250 nan 0.000 0.452 168 D N 1.024 121.526 120.400 0.170 0.000 2.249 168 D HA 0.017 4.657 4.640 -0.001 0.000 0.205 168 D C 1.779 178.123 176.300 0.074 0.000 0.962 168 D CA 1.183 55.243 54.000 0.101 0.000 0.860 168 D CB 0.143 40.991 40.800 0.080 0.000 0.955 168 D HN 0.431 nan 8.370 nan 0.000 0.505 169 A N -0.082 122.794 122.820 0.094 0.000 2.081 169 A HA -0.010 4.310 4.320 -0.001 0.000 0.214 169 A C 2.247 179.846 177.584 0.026 0.000 1.158 169 A CA 0.179 52.257 52.037 0.068 0.000 0.724 169 A CB -0.525 18.549 19.000 0.123 0.000 0.826 169 A HN 0.263 nan 8.150 nan 0.000 0.463 170 C N 0.517 119.862 119.300 0.076 0.000 2.413 170 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 170 C C 2.549 177.499 174.990 -0.067 0.000 1.265 170 C CA 1.130 60.178 59.018 0.050 0.000 1.752 170 C CB -1.360 26.462 27.740 0.136 0.000 1.998 170 C HN 0.659 nan 8.230 nan 0.000 0.489 171 N N 1.250 119.927 118.700 -0.039 0.000 2.061 171 N HA -0.138 4.602 4.740 -0.001 0.000 0.193 171 N C 1.601 177.016 175.510 -0.158 0.000 1.030 171 N CA 1.353 54.362 53.050 -0.068 0.000 0.856 171 N CB -0.550 37.920 38.487 -0.029 0.000 1.023 171 N HN 0.552 nan 8.380 nan 0.000 0.424 172 E N 0.513 120.562 120.200 -0.252 0.000 2.152 172 E HA 0.053 4.403 4.350 -0.001 0.000 0.192 172 E C 1.865 178.044 176.600 -0.703 0.000 0.983 172 E CA 0.589 56.718 56.400 -0.452 0.000 0.818 172 E CB -0.205 29.163 29.700 -0.552 0.000 0.758 172 E HN 0.359 nan 8.360 nan 0.000 0.467 173 A N 1.019 123.460 122.820 -0.631 0.000 1.898 173 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 173 A C 2.349 179.756 177.584 -0.295 0.000 1.181 173 A CA 0.877 52.670 52.037 -0.406 0.000 0.620 173 A CB -0.600 18.363 19.000 -0.062 0.000 0.819 173 A HN 0.164 nan 8.150 nan 0.000 0.442 174 L N -1.137 119.887 121.223 -0.333 0.000 2.027 174 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 174 L C 2.775 179.630 176.870 -0.026 0.000 1.074 174 L CA 1.662 56.382 54.840 -0.201 0.000 0.745 174 L CB -0.481 41.479 42.059 -0.165 0.000 0.898 174 L HN 0.465 nan 8.230 nan 0.000 0.433 175 R N 0.227 120.682 120.500 -0.075 0.000 2.103 175 R HA -0.249 4.090 4.340 -0.001 0.000 0.242 175 R C 2.117 178.430 176.300 0.021 0.000 1.142 175 R CA 2.139 58.219 56.100 -0.034 0.000 0.960 175 R CB -0.336 29.923 30.300 -0.069 0.000 0.858 175 R HN 0.356 nan 8.270 nan 0.000 0.439 176 D N -0.425 119.989 120.400 0.023 0.000 2.084 176 D HA -0.214 4.425 4.640 -0.001 0.000 0.194 176 D C 1.579 178.016 176.300 0.229 0.000 0.990 176 D CA 1.152 55.227 54.000 0.124 0.000 0.826 176 D CB -0.396 40.512 40.800 0.180 0.000 0.971 176 D HN 0.340 nan 8.370 nan 0.000 0.453 177 W N 1.845 123.158 121.300 0.021 0.000 2.350 177 W HA -0.131 4.529 4.660 -0.000 0.000 0.289 177 W C 2.572 179.189 176.519 0.164 0.000 1.215 177 W CA 1.583 58.979 57.345 0.085 0.000 1.236 177 W CB -0.643 28.812 29.460 -0.007 0.000 1.130 177 W HN -0.085 nan 8.180 nan 0.000 0.541 178 S N -0.464 115.311 115.700 0.126 0.000 2.374 178 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 178 S C 1.923 176.622 174.600 0.165 0.000 1.037 178 S CA 1.670 59.888 58.200 0.030 0.000 1.024 178 S CB -0.931 62.276 63.200 0.012 0.000 0.861 178 S HN 0.458 nan 8.310 nan 0.000 0.456 179 G N -0.362 108.513 108.800 0.125 0.000 2.833 179 G HA2 0.121 4.080 3.960 -0.001 0.000 0.210 179 G HA3 0.121 4.080 3.960 -0.001 0.000 0.210 179 G C 1.119 176.031 174.900 0.019 0.000 1.139 179 G CA 0.163 45.304 45.100 0.068 0.000 0.771 179 G HN 0.502 nan 8.290 nan 0.000 0.535 180 S N 0.094 115.856 115.700 0.105 0.000 2.524 180 S HA 0.069 4.539 4.470 -0.001 0.000 0.215 180 S C 1.737 176.413 174.600 0.127 0.000 0.986 180 S CA -0.155 58.108 58.200 0.106 0.000 0.911 180 S CB -0.273 63.046 63.200 0.200 0.000 0.805 180 S HN 0.640 nan 8.310 nan 0.000 0.501 181 Y N 2.492 122.804 120.300 0.020 0.000 2.425 181 Y HA -0.155 4.395 4.550 -0.001 0.000 0.285 181 Y C 1.388 177.332 175.900 0.073 0.000 1.170 181 Y CA 1.182 59.272 58.100 -0.017 0.000 1.304 181 Y CB -0.874 37.259 38.460 -0.545 0.000 0.972 181 Y HN 0.125 nan 8.280 nan 0.000 0.558 182 E N 0.650 120.640 120.200 -0.351 0.000 2.106 182 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 182 E C 1.968 178.561 176.600 -0.013 0.000 0.984 182 E CA 2.140 58.403 56.400 -0.229 0.000 0.806 182 E CB -0.238 29.282 29.700 -0.300 0.000 0.750 182 E HN 0.717 nan 8.360 nan 0.000 0.458 183 T N -3.224 111.350 114.554 0.034 0.000 3.003 183 T HA 0.596 4.946 4.350 -0.001 0.000 0.261 183 T C 0.436 175.230 174.700 0.156 0.000 1.003 183 T CA -0.060 62.089 62.100 0.081 0.000 0.917 183 T CB 0.673 69.569 68.868 0.046 0.000 1.084 183 T HN 0.114 nan 8.240 nan 0.000 0.522 184 A N 1.174 124.144 122.820 0.249 0.000 2.374 184 A HA 0.741 5.060 4.320 -0.001 0.000 0.317 184 A C -1.346 176.548 177.584 0.517 0.000 1.094 184 A CA -0.771 51.462 52.037 0.327 0.000 0.765 184 A CB 1.165 20.354 19.000 0.314 0.000 1.268 184 A HN 0.539 nan 8.150 nan 0.000 0.438 185 H N 0.437 119.674 119.070 0.280 0.000 2.505 185 H HA 0.519 5.075 4.556 -0.001 0.000 0.338 185 H C -1.701 173.599 175.328 -0.045 0.000 1.057 185 H CA -0.611 55.577 56.048 0.232 0.000 1.202 185 H CB 0.875 30.740 29.762 0.171 0.000 1.466 185 H HN 0.598 nan 8.280 nan 0.000 0.499 186 Y N 5.646 125.196 120.300 -1.250 0.000 2.393 186 Y HA 0.222 4.772 4.550 -0.001 0.000 0.338 186 Y C -0.540 174.700 175.900 -1.099 0.000 1.029 186 Y CA -0.768 56.594 58.100 -1.229 0.000 1.239 186 Y CB 0.409 37.750 38.460 -1.866 0.000 1.170 186 Y HN 0.761 nan 8.280 nan 0.000 0.515 187 M N 8.769 127.779 119.600 -0.984 0.000 2.111 187 M HA 0.309 4.788 4.480 -0.001 0.000 0.351 187 M C -1.527 174.298 176.300 -0.792 0.000 1.214 187 M CA -0.406 54.501 55.300 -0.654 0.000 1.120 187 M CB 0.076 32.546 32.600 -0.216 0.000 1.443 187 M HN 0.731 nan 8.290 nan 0.000 0.429 188 L N 3.635 124.244 121.223 -1.024 0.000 2.349 188 L HA 0.384 4.724 4.340 -0.001 0.000 0.275 188 L C 1.175 177.622 176.870 -0.705 0.000 1.115 188 L CA 0.066 54.301 54.840 -1.008 0.000 0.820 188 L CB 1.239 42.564 42.059 -1.223 0.000 1.135 188 L HN 0.876 nan 8.230 nan 0.000 0.445 189 G N 1.737 109.911 108.800 -1.045 0.000 3.141 189 G HA2 0.071 4.031 3.960 -0.001 0.000 0.218 189 G HA3 0.071 4.031 3.960 -0.001 0.000 0.218 189 G C 0.307 174.863 174.900 -0.573 0.000 1.170 189 G CA 0.314 44.735 45.100 -1.132 0.000 0.769 189 G HN 0.548 nan 8.290 nan 0.000 0.546 190 T N -1.626 112.639 114.554 -0.483 0.000 2.816 190 T HA 0.525 4.875 4.350 -0.001 0.000 0.299 190 T C -0.479 174.074 174.700 -0.244 0.000 1.230 190 T CA 0.191 62.084 62.100 -0.345 0.000 1.007 190 T CB 1.351 69.931 68.868 -0.480 0.000 1.289 190 T HN 0.210 nan 8.240 nan 0.000 0.508 191 A N 1.476 124.206 122.820 -0.151 0.000 3.029 191 A HA 0.681 5.001 4.320 -0.001 0.000 0.251 191 A C 0.609 178.146 177.584 -0.079 0.000 1.749 191 A CA 0.446 52.427 52.037 -0.094 0.000 1.386 191 A CB -1.592 17.360 19.000 -0.080 0.000 1.043 191 A HN 1.151 nan 8.150 nan 0.000 0.638 192 A N -0.742 122.017 122.820 -0.101 0.000 2.525 192 A HA 0.968 5.288 4.320 -0.001 0.000 0.291 192 A C 0.548 178.140 177.584 0.013 0.000 1.268 192 A CA -0.052 51.969 52.037 -0.027 0.000 0.712 192 A CB 0.108 19.071 19.000 -0.061 0.000 1.320 192 A HN 2.314 nan 8.150 nan 0.000 0.456 193 G N -1.358 107.499 108.800 0.096 0.000 2.725 193 G HA2 0.043 4.002 3.960 -0.001 0.000 0.220 193 G HA3 0.043 4.002 3.960 -0.001 0.000 0.220 193 G C -3.027 172.009 174.900 0.226 0.000 1.357 193 G CA -0.209 44.980 45.100 0.149 0.000 0.866 193 G HN 0.993 nan 8.290 nan 0.000 0.548 194 P HA 0.176 nan 4.420 nan 0.000 0.278 194 P C -0.005 177.457 177.300 0.269 0.000 1.238 194 P CA -0.235 63.026 63.100 0.267 0.000 0.794 194 P CB 0.648 32.503 31.700 0.259 0.000 0.955 195 H N 4.740 123.845 119.070 0.058 0.000 2.948 195 H HA 0.008 4.564 4.556 -0.001 0.000 0.351 195 H C -1.449 173.841 175.328 -0.064 0.000 1.079 195 H CA -0.727 55.306 56.048 -0.025 0.000 1.407 195 H CB 0.689 30.383 29.762 -0.113 0.000 1.373 195 H HN 0.265 nan 8.280 nan 0.000 0.605 196 P HA -0.020 nan 4.420 nan 0.000 0.258 196 P C 0.450 177.403 177.300 -0.578 0.000 1.416 196 P CA 0.157 62.594 63.100 -1.104 0.000 0.927 196 P CB -0.218 30.819 31.700 -1.104 0.000 1.444 197 Y N 1.638 121.800 120.300 -0.230 0.000 2.128 197 Y HA -0.119 4.431 4.550 -0.001 0.000 0.284 197 Y C -0.199 175.602 175.900 -0.165 0.000 1.154 197 Y CA 2.041 60.026 58.100 -0.193 0.000 1.149 197 Y CB -2.500 35.894 38.460 -0.111 0.000 0.976 197 Y HN 0.170 nan 8.280 nan 0.000 0.505 198 P HA -0.138 nan 4.420 nan 0.000 0.218 198 P C 1.473 178.802 177.300 0.049 0.000 1.148 198 P CA 2.356 65.510 63.100 0.090 0.000 0.822 198 P CB -0.046 31.801 31.700 0.245 0.000 0.784 199 T N -1.223 113.357 114.554 0.044 0.000 2.851 199 T HA 0.021 4.371 4.350 -0.001 0.000 0.262 199 T C 1.741 176.233 174.700 -0.346 0.000 1.043 199 T CA 0.772 62.863 62.100 -0.015 0.000 1.140 199 T CB -0.665 68.230 68.868 0.045 0.000 0.872 199 T HN 0.045 nan 8.240 nan 0.000 0.446 200 I N 0.994 121.134 120.570 -0.716 0.000 2.142 200 I HA -0.146 4.024 4.170 -0.001 0.000 0.240 200 I C 2.449 178.162 176.117 -0.673 0.000 1.078 200 I CA 0.998 61.579 61.300 -1.198 0.000 1.343 200 I CB -0.463 36.840 38.000 -1.162 0.000 1.046 200 I HN 0.066 nan 8.210 nan 0.000 0.405 201 V N 1.003 120.745 119.914 -0.287 0.000 2.392 201 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 201 V C 2.627 178.727 176.094 0.010 0.000 1.059 201 V CA 1.955 64.218 62.300 -0.060 0.000 1.051 201 V CB -0.887 30.918 31.823 -0.031 0.000 0.658 201 V HN 0.440 nan 8.190 nan 0.000 0.455 202 R N 0.036 120.516 120.500 -0.034 0.000 2.066 202 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 202 R C 2.260 178.623 176.300 0.104 0.000 1.131 202 R CA 1.501 57.619 56.100 0.029 0.000 0.955 202 R CB -0.156 30.149 30.300 0.007 0.000 0.851 202 R HN 0.448 nan 8.270 nan 0.000 0.432 203 E N -0.018 120.231 120.200 0.081 0.000 2.204 203 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 203 E C 1.508 178.387 176.600 0.465 0.000 0.989 203 E CA 0.817 57.354 56.400 0.228 0.000 0.824 203 E CB -0.065 29.814 29.700 0.297 0.000 0.756 203 E HN 0.334 nan 8.360 nan 0.000 0.477 204 F N 0.362 120.473 119.950 0.270 0.000 2.797 204 F HA 0.101 4.627 4.527 -0.001 0.000 0.302 204 F C 1.873 177.854 175.800 0.301 0.000 1.130 204 F CA 0.413 58.639 58.000 0.377 0.000 1.387 204 F CB 0.236 39.396 39.000 0.266 0.000 1.107 204 F HN -0.045 nan 8.300 nan 0.000 0.577 205 Q N -0.404 119.614 119.800 0.363 0.000 2.245 205 Q HA 0.092 4.431 4.340 -0.001 0.000 0.236 205 Q C 2.067 178.171 176.000 0.173 0.000 0.842 205 Q CA 0.005 55.953 55.803 0.241 0.000 0.945 205 Q CB 0.252 29.107 28.738 0.195 0.000 1.122 205 Q HN 0.484 nan 8.270 nan 0.000 0.506 206 R N 1.010 121.617 120.500 0.179 0.000 2.293 206 R HA -0.060 4.280 4.340 -0.001 0.000 0.219 206 R C 1.963 178.311 176.300 0.079 0.000 1.091 206 R CA 1.138 57.312 56.100 0.122 0.000 1.004 206 R CB -0.465 29.911 30.300 0.127 0.000 0.865 206 R HN 0.112 nan 8.270 nan 0.000 0.469 207 M N 0.498 120.147 119.600 0.081 0.000 2.296 207 M HA -0.060 4.419 4.480 -0.001 0.000 0.265 207 M C 1.784 178.098 176.300 0.023 0.000 1.064 207 M CA 1.525 56.840 55.300 0.025 0.000 1.109 207 M CB -0.775 31.812 32.600 -0.021 0.000 1.396 207 M HN 0.198 nan 8.290 nan 0.000 0.430 208 I N 1.598 122.199 120.570 0.052 0.000 2.127 208 I HA -0.197 3.973 4.170 -0.001 0.000 0.241 208 I C 2.869 179.024 176.117 0.063 0.000 1.075 208 I CA 1.694 63.030 61.300 0.061 0.000 1.334 208 I CB -1.354 36.692 38.000 0.076 0.000 1.040 208 I HN 0.430 nan 8.210 nan 0.000 0.405 209 G N 0.281 109.117 108.800 0.059 0.000 2.408 209 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 209 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 209 G C 1.512 176.314 174.900 -0.164 0.000 1.150 209 G CA 0.497 45.607 45.100 0.017 0.000 0.776 209 G HN 0.443 nan 8.290 nan 0.000 0.542 210 E N 0.355 120.484 120.200 -0.119 0.000 2.106 210 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 210 E C 2.370 178.921 176.600 -0.081 0.000 0.984 210 E CA 0.976 57.298 56.400 -0.131 0.000 0.806 210 E CB -0.059 29.600 29.700 -0.069 0.000 0.750 210 E HN 0.555 nan 8.360 nan 0.000 0.458 211 E N 0.209 120.389 120.200 -0.034 0.000 2.046 211 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 211 E C 2.162 178.769 176.600 0.010 0.000 0.982 211 E CA 1.396 57.789 56.400 -0.012 0.000 0.800 211 E CB -0.001 29.699 29.700 0.000 0.000 0.756 211 E HN 0.132 nan 8.360 nan 0.000 0.449 212 T N 1.444 116.028 114.554 0.051 0.000 2.699 212 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 212 T C 1.804 176.599 174.700 0.157 0.000 1.036 212 T CA 1.662 63.834 62.100 0.119 0.000 1.147 212 T CB -0.171 68.848 68.868 0.252 0.000 0.862 212 T HN 0.134 nan 8.240 nan 0.000 0.446 213 K N 1.087 121.560 120.400 0.123 0.000 2.026 213 K HA -0.061 4.259 4.320 -0.001 0.000 0.208 213 K C 2.546 179.175 176.600 0.049 0.000 1.048 213 K CA 1.353 57.713 56.287 0.122 0.000 0.929 213 K CB -0.373 32.012 32.500 -0.191 0.000 0.713 213 K HN 0.280 nan 8.250 nan 0.000 0.439 214 A N 1.058 123.876 122.820 -0.003 0.000 1.902 214 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 214 A C 2.045 179.621 177.584 -0.013 0.000 1.181 214 A CA 1.613 53.644 52.037 -0.010 0.000 0.623 214 A CB -0.545 18.444 19.000 -0.018 0.000 0.818 214 A HN 0.520 nan 8.150 nan 0.000 0.443 215 Q N -1.310 118.480 119.800 -0.017 0.000 2.079 215 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 215 Q C 1.994 177.932 176.000 -0.104 0.000 0.974 215 Q CA 1.358 57.135 55.803 -0.044 0.000 0.840 215 Q CB -0.267 28.450 28.738 -0.035 0.000 0.898 215 Q HN 0.635 nan 8.270 nan 0.000 0.430 216 I N 0.470 120.973 120.570 -0.111 0.000 2.315 216 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 216 I C 1.765 177.820 176.117 -0.104 0.000 1.117 216 I CA 1.145 62.329 61.300 -0.193 0.000 1.404 216 I CB 0.002 37.921 38.000 -0.135 0.000 1.071 216 I HN 0.157 nan 8.210 nan 0.000 0.419 217 L N -0.152 121.050 121.223 -0.035 0.000 2.141 217 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 217 L C 2.099 178.958 176.870 -0.019 0.000 1.094 217 L CA 1.648 56.480 54.840 -0.013 0.000 0.763 217 L CB -0.638 41.425 42.059 0.007 0.000 0.908 217 L HN 0.306 nan 8.230 nan 0.000 0.437 218 D N 0.006 120.390 120.400 -0.026 0.000 2.103 218 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 218 D C 2.106 178.399 176.300 -0.011 0.000 0.978 218 D CA 1.352 55.343 54.000 -0.015 0.000 0.829 218 D CB 0.291 41.083 40.800 -0.013 0.000 0.981 218 D HN -0.060 nan 8.370 nan 0.000 0.464 219 K N -0.018 120.362 120.400 -0.033 0.000 2.007 219 K HA 0.050 4.370 4.320 -0.001 0.000 0.206 219 K C 1.900 178.513 176.600 0.022 0.000 1.047 219 K CA 1.114 57.403 56.287 0.003 0.000 0.937 219 K CB 0.081 32.566 32.500 -0.026 0.000 0.718 219 K HN 0.103 nan 8.250 nan 0.000 0.438 220 E N -1.243 118.946 120.200 -0.019 0.000 2.460 220 E HA 0.141 4.491 4.350 -0.001 0.000 0.200 220 E C 0.683 177.286 176.600 0.005 0.000 1.011 220 E CA 0.637 57.045 56.400 0.012 0.000 0.912 220 E CB 0.891 30.595 29.700 0.007 0.000 0.953 220 E HN 0.388 nan 8.360 nan 0.000 0.494 221 G N 2.963 111.761 108.800 -0.005 0.000 2.179 221 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.257 221 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.257 221 G C 0.248 175.151 174.900 0.005 0.000 1.010 221 G CA 1.056 46.158 45.100 0.002 0.000 0.736 221 G HN 0.369 nan 8.290 nan 0.000 0.513 222 R N -1.809 118.691 120.500 -0.000 0.000 2.716 222 R HA 0.736 5.075 4.340 -0.001 0.000 0.271 222 R C -0.513 175.788 176.300 0.002 0.000 1.028 222 R CA -1.334 54.769 56.100 0.005 0.000 0.883 222 R CB 0.860 31.162 30.300 0.002 0.000 1.250 222 R HN 0.127 nan 8.270 nan 0.000 0.465 223 L N 1.620 122.851 121.223 0.013 0.000 2.439 223 L HA 0.496 4.836 4.340 -0.001 0.000 0.261 223 L C -1.744 175.088 176.870 -0.063 0.000 1.153 223 L CA -2.152 52.696 54.840 0.013 0.000 0.808 223 L CB 0.695 42.789 42.059 0.058 0.000 1.126 223 L HN 0.510 nan 8.230 nan 0.000 0.460 224 P HA 0.044 nan 4.420 nan 0.000 0.274 224 P C -0.567 176.639 177.300 -0.156 0.000 1.246 224 P CA -0.324 62.681 63.100 -0.158 0.000 0.795 224 P CB 1.026 32.588 31.700 -0.230 0.000 1.006 225 D N -0.390 119.946 120.400 -0.107 0.000 2.194 225 D HA 0.126 4.766 4.640 -0.001 0.000 0.204 225 D C 0.589 176.813 176.300 -0.127 0.000 0.964 225 D CA 1.186 55.130 54.000 -0.094 0.000 0.846 225 D CB 0.329 41.095 40.800 -0.058 0.000 0.962 225 D HN 0.486 nan 8.370 nan 0.000 0.490 226 A N 0.037 122.771 122.820 -0.143 0.000 2.589 226 A HA 0.498 4.818 4.320 -0.001 0.000 0.296 226 A C -1.111 176.377 177.584 -0.159 0.000 1.062 226 A CA -0.742 51.200 52.037 -0.159 0.000 0.686 226 A CB 1.547 20.490 19.000 -0.095 0.000 1.282 226 A HN -0.056 nan 8.150 nan 0.000 0.404 227 V N -0.274 119.537 119.914 -0.172 0.000 2.495 227 V HA 0.884 5.004 4.120 -0.001 0.000 0.298 227 V C -0.634 175.501 176.094 0.068 0.000 1.031 227 V CA -0.606 61.655 62.300 -0.065 0.000 0.871 227 V CB 0.944 32.720 31.823 -0.078 0.000 0.988 227 V HN 0.677 nan 8.190 nan 0.000 0.432 228 I N 4.128 124.760 120.570 0.104 0.000 2.465 228 I HA 0.918 5.088 4.170 -0.001 0.000 0.291 228 I C 0.184 176.364 176.117 0.105 0.000 1.014 228 I CA -0.684 60.689 61.300 0.122 0.000 1.093 228 I CB 1.999 40.060 38.000 0.103 0.000 1.267 228 I HN 0.992 nan 8.210 nan 0.000 0.431 229 A N 4.188 127.051 122.820 0.070 0.000 2.520 229 A HA 0.662 4.982 4.320 -0.001 0.000 0.298 229 A C -0.414 177.116 177.584 -0.091 0.000 1.051 229 A CA -0.719 51.286 52.037 -0.053 0.000 0.690 229 A CB 1.052 19.938 19.000 -0.190 0.000 1.281 229 A HN 0.953 nan 8.150 nan 0.000 0.402 230 C N 0.633 119.881 119.300 -0.087 0.000 2.657 230 C HA 0.699 5.158 4.460 -0.001 0.000 0.404 230 C C 0.240 175.136 174.990 -0.157 0.000 1.291 230 C CA -0.500 58.466 59.018 -0.087 0.000 2.218 230 C CB -0.261 27.445 27.740 -0.057 0.000 2.687 230 C HN 0.682 nan 8.230 nan 0.000 0.634 231 V N 4.154 123.982 119.914 -0.142 0.000 2.325 231 V HA 0.527 4.647 4.120 -0.001 0.000 0.280 231 V C 0.940 176.963 176.094 -0.117 0.000 1.016 231 V CA 0.750 62.950 62.300 -0.167 0.000 0.818 231 V CB 0.625 32.345 31.823 -0.173 0.000 1.019 231 V HN 1.274 nan 8.190 nan 0.000 0.434 232 G N 3.353 112.090 108.800 -0.105 0.000 2.615 232 G HA2 0.209 4.169 3.960 -0.001 0.000 0.213 232 G HA3 0.209 4.169 3.960 -0.001 0.000 0.213 232 G C 1.227 176.132 174.900 0.008 0.000 1.215 232 G CA 0.978 46.044 45.100 -0.058 0.000 0.843 232 G HN 0.786 nan 8.290 nan 0.000 0.571 233 G N -1.489 107.255 108.800 -0.094 0.000 2.748 233 G HA2 0.407 4.367 3.960 -0.001 0.000 0.204 233 G HA3 0.407 4.367 3.960 -0.001 0.000 0.204 233 G C 1.012 175.887 174.900 -0.042 0.000 1.095 233 G CA 0.849 45.859 45.100 -0.149 0.000 0.775 233 G HN 1.636 nan 8.290 nan 0.000 0.531 234 G N 0.149 108.920 108.800 -0.049 0.000 2.205 234 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.180 234 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.180 234 G C 1.511 176.471 174.900 0.100 0.000 1.004 234 G CA 1.022 46.166 45.100 0.073 0.000 0.670 234 G HN 1.155 nan 8.290 nan 0.000 0.496 235 S N 1.550 117.255 115.700 0.008 0.000 2.345 235 S HA -0.156 4.314 4.470 -0.001 0.000 0.220 235 S C 2.105 176.720 174.600 0.025 0.000 1.031 235 S CA 2.056 60.284 58.200 0.045 0.000 0.996 235 S CB -0.624 62.630 63.200 0.089 0.000 0.882 235 S HN 1.154 nan 8.310 nan 0.000 0.445 236 N N 3.040 121.661 118.700 -0.131 0.000 2.166 236 N HA 0.018 4.758 4.740 -0.001 0.000 0.186 236 N C 1.761 177.106 175.510 -0.276 0.000 1.019 236 N CA 1.481 54.296 53.050 -0.391 0.000 0.856 236 N CB -0.754 37.115 38.487 -1.030 0.000 0.993 236 N HN 0.524 nan 8.380 nan 0.000 0.426 237 A N 0.519 123.149 122.820 -0.316 0.000 1.873 237 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 237 A C 2.261 179.465 177.584 -0.634 0.000 1.186 237 A CA 1.323 53.011 52.037 -0.582 0.000 0.616 237 A CB -0.898 17.708 19.000 -0.657 0.000 0.823 237 A HN 0.353 nan 8.150 nan 0.000 0.442 238 I N 0.211 120.670 120.570 -0.184 0.000 2.394 238 I HA -0.074 4.096 4.170 -0.001 0.000 0.251 238 I C 2.306 178.414 176.117 -0.015 0.000 1.136 238 I CA 1.192 62.433 61.300 -0.098 0.000 1.425 238 I CB -0.550 37.359 38.000 -0.151 0.000 1.079 238 I HN 0.250 nan 8.210 nan 0.000 0.425 239 G N 0.012 108.804 108.800 -0.015 0.000 2.418 239 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 239 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 239 G C 1.607 176.554 174.900 0.077 0.000 1.158 239 G CA 1.129 46.261 45.100 0.054 0.000 0.771 239 G HN 0.373 nan 8.290 nan 0.000 0.545 240 M N -0.127 119.503 119.600 0.051 0.000 2.123 240 M HA 0.235 4.714 4.480 -0.001 0.000 0.263 240 M C 2.065 178.628 176.300 0.438 0.000 1.069 240 M CA 0.903 56.320 55.300 0.196 0.000 1.133 240 M CB -0.512 32.174 32.600 0.143 0.000 1.356 240 M HN 0.100 nan 8.290 nan 0.000 0.415 241 F N 0.823 120.887 119.950 0.189 0.000 2.075 241 F HA -0.011 4.515 4.527 -0.001 0.000 0.297 241 F C 2.593 178.499 175.800 0.177 0.000 1.113 241 F CA 0.879 59.005 58.000 0.210 0.000 1.218 241 F CB -2.061 37.034 39.000 0.158 0.000 0.984 241 F HN 0.297 nan 8.300 nan 0.000 0.472 242 A N 0.426 123.433 122.820 0.312 0.000 1.899 242 A HA -0.404 3.916 4.320 -0.001 0.000 0.230 242 A C 1.995 179.637 177.584 0.097 0.000 1.593 242 A CA 2.813 54.954 52.037 0.173 0.000 0.728 242 A CB -1.567 17.504 19.000 0.119 0.000 0.848 242 A HN 0.388 nan 8.150 nan 0.000 0.490 243 D N -2.403 117.987 120.400 -0.017 0.000 2.310 243 D HA -0.027 4.612 4.640 -0.001 0.000 0.212 243 D C 1.174 177.322 176.300 -0.254 0.000 0.965 243 D CA 0.832 54.718 54.000 -0.190 0.000 0.879 243 D CB -0.157 40.426 40.800 -0.361 0.000 0.921 243 D HN 0.458 nan 8.370 nan 0.000 0.510 244 F N -0.344 119.653 119.950 0.078 0.000 2.749 244 F HA 0.293 4.820 4.527 -0.001 0.000 0.300 244 F C 1.810 177.624 175.800 0.023 0.000 1.103 244 F CA -0.177 57.847 58.000 0.041 0.000 1.342 244 F CB -0.127 38.889 39.000 0.027 0.000 1.098 244 F HN -0.019 nan 8.300 nan 0.000 0.586 245 I N 0.313 120.996 120.570 0.189 0.000 2.194 245 I HA -0.361 3.809 4.170 -0.001 0.000 0.246 245 I C 1.604 177.781 176.117 0.100 0.000 1.093 245 I CA 1.400 62.776 61.300 0.128 0.000 1.355 245 I CB -0.348 37.734 38.000 0.137 0.000 1.046 245 I HN 0.103 nan 8.210 nan 0.000 0.413 246 N N 0.353 119.110 118.700 0.095 0.000 2.467 246 N HA -0.042 4.697 4.740 -0.001 0.000 0.184 246 N C -0.162 175.393 175.510 0.075 0.000 1.106 246 N CA 0.649 53.745 53.050 0.076 0.000 0.892 246 N CB -0.161 38.364 38.487 0.063 0.000 0.969 246 N HN 0.276 nan 8.380 nan 0.000 0.454 247 D N 0.208 120.672 120.400 0.106 0.000 2.522 247 D HA 0.038 4.678 4.640 -0.001 0.000 0.218 247 D C 1.076 177.416 176.300 0.067 0.000 1.149 247 D CA 0.075 54.140 54.000 0.108 0.000 0.981 247 D CB 0.561 41.483 40.800 0.204 0.000 1.041 247 D HN 0.252 nan 8.370 nan 0.000 0.518 248 T N -1.842 112.736 114.554 0.040 0.000 2.869 248 T HA -0.229 4.120 4.350 -0.001 0.000 0.270 248 T C 1.892 176.588 174.700 -0.007 0.000 1.082 248 T CA 1.363 63.471 62.100 0.014 0.000 1.123 248 T CB -0.107 68.770 68.868 0.014 0.000 0.856 248 T HN 0.243 nan 8.240 nan 0.000 0.499 249 S N 0.488 116.187 115.700 -0.003 0.000 2.489 249 S HA 0.149 4.619 4.470 -0.001 0.000 0.228 249 S C 0.711 175.281 174.600 -0.051 0.000 0.995 249 S CA -0.292 57.895 58.200 -0.021 0.000 0.934 249 S CB -0.540 62.654 63.200 -0.010 0.000 0.771 249 S HN 0.408 nan 8.310 nan 0.000 0.522 250 V N 2.681 122.558 119.914 -0.061 0.000 2.408 250 V HA 0.587 4.707 4.120 -0.001 0.000 0.267 250 V C 1.052 177.044 176.094 -0.170 0.000 1.047 250 V CA -0.503 61.712 62.300 -0.142 0.000 0.937 250 V CB 0.367 32.069 31.823 -0.203 0.000 0.999 250 V HN 0.425 nan 8.190 nan 0.000 0.472 251 G N 5.288 113.979 108.800 -0.182 0.000 2.442 251 G HA2 0.504 4.464 3.960 -0.001 0.000 0.249 251 G HA3 0.504 4.464 3.960 -0.001 0.000 0.249 251 G C -0.602 174.116 174.900 -0.303 0.000 1.263 251 G CA -0.452 44.527 45.100 -0.201 0.000 0.846 251 G HN 0.641 nan 8.290 nan 0.000 0.555 252 L N 2.616 123.582 121.223 -0.429 0.000 2.319 252 L HA 0.480 4.820 4.340 -0.001 0.000 0.281 252 L C -0.369 176.090 176.870 -0.685 0.000 1.005 252 L CA -0.503 53.849 54.840 -0.814 0.000 0.828 252 L CB 1.646 42.912 42.059 -1.321 0.000 1.227 252 L HN 0.325 nan 8.230 nan 0.000 0.415 253 I N 2.564 122.902 120.570 -0.386 0.000 2.410 253 I HA 0.453 4.623 4.170 -0.001 0.000 0.286 253 I C 0.483 176.565 176.117 -0.059 0.000 1.009 253 I CA -0.414 60.730 61.300 -0.261 0.000 1.111 253 I CB 1.975 39.884 38.000 -0.151 0.000 1.262 253 I HN 0.612 nan 8.210 nan 0.000 0.443 254 G N 5.537 114.130 108.800 -0.346 0.000 2.343 254 G HA2 0.580 4.539 3.960 -0.001 0.000 0.319 254 G HA3 0.580 4.539 3.960 -0.001 0.000 0.319 254 G C -0.747 174.076 174.900 -0.128 0.000 1.126 254 G CA -0.343 44.639 45.100 -0.197 0.000 0.889 254 G HN 0.335 nan 8.290 nan 0.000 0.457 255 V N 2.901 122.777 119.914 -0.064 0.000 2.357 255 V HA 0.310 4.430 4.120 -0.001 0.000 0.284 255 V C 0.034 176.121 176.094 -0.011 0.000 1.018 255 V CA -0.721 61.553 62.300 -0.043 0.000 0.841 255 V CB 1.107 32.922 31.823 -0.013 0.000 0.991 255 V HN 0.784 nan 8.190 nan 0.000 0.437 256 E N 6.360 126.572 120.200 0.020 0.000 2.248 256 E HA 0.370 4.720 4.350 -0.001 0.000 0.272 256 E C -2.501 174.099 176.600 0.000 0.000 1.008 256 E CA -2.061 54.340 56.400 0.001 0.000 0.856 256 E CB 1.598 31.325 29.700 0.045 0.000 1.120 256 E HN 0.424 nan 8.360 nan 0.000 0.397 257 P HA 0.010 nan 4.420 nan 0.000 0.276 257 P C 0.150 177.512 177.300 0.102 0.000 1.253 257 P CA 0.106 63.162 63.100 -0.073 0.000 0.766 257 P CB 0.944 32.512 31.700 -0.221 0.000 0.845 258 G N 2.678 111.577 108.800 0.165 0.000 2.880 258 G HA2 0.229 4.189 3.960 -0.001 0.000 0.209 258 G HA3 0.229 4.189 3.960 -0.001 0.000 0.209 258 G C 0.984 176.011 174.900 0.211 0.000 1.157 258 G CA 0.550 45.738 45.100 0.147 0.000 0.779 258 G HN 0.787 nan 8.290 nan 0.000 0.539 259 G N 0.677 109.599 108.800 0.204 0.000 2.622 259 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.307 259 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.307 259 G C 0.739 175.828 174.900 0.314 0.000 1.226 259 G CA 0.733 45.981 45.100 0.247 0.000 0.997 259 G HN 0.564 nan 8.290 nan 0.000 0.551 260 H N 1.953 121.250 119.070 0.378 0.000 2.547 260 H HA 0.418 4.973 4.556 -0.001 0.000 0.266 260 H C 1.302 176.697 175.328 0.111 0.000 0.988 260 H CA 0.536 56.693 56.048 0.181 0.000 1.147 260 H CB 0.045 29.832 29.762 0.041 0.000 1.365 260 H HN 1.481 nan 8.280 nan 0.000 0.589 261 G N 0.168 109.102 108.800 0.223 0.000 2.801 261 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.648 261 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.648 261 G C 0.240 175.174 174.900 0.058 0.000 1.415 261 G CA -0.688 44.478 45.100 0.110 0.000 0.887 261 G HN -0.004 nan 8.290 nan 0.000 0.627 262 I N 1.731 122.243 120.570 -0.096 0.000 2.091 262 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 262 I C 2.960 178.987 176.117 -0.150 0.000 1.046 262 I CA 2.584 63.674 61.300 -0.349 0.000 1.306 262 I CB -0.843 36.775 38.000 -0.636 0.000 1.018 262 I HN 0.895 nan 8.210 nan 0.000 0.404 263 E N 1.141 121.283 120.200 -0.096 0.000 2.273 263 E HA -0.244 4.106 4.350 -0.001 0.000 0.198 263 E C 1.750 178.368 176.600 0.029 0.000 1.002 263 E CA 2.003 58.385 56.400 -0.031 0.000 0.828 263 E CB -1.199 28.487 29.700 -0.023 0.000 0.747 263 E HN 0.657 nan 8.360 nan 0.000 0.491 264 T N -3.468 111.125 114.554 0.064 0.000 3.085 264 T HA 0.267 4.617 4.350 -0.001 0.000 0.263 264 T C 1.686 176.445 174.700 0.098 0.000 1.127 264 T CA 1.206 63.351 62.100 0.076 0.000 1.103 264 T CB -0.190 68.736 68.868 0.097 0.000 0.921 264 T HN 0.420 nan 8.240 nan 0.000 0.510 265 G N 1.579 110.487 108.800 0.180 0.000 2.304 265 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.252 265 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.252 265 G C 0.086 175.019 174.900 0.055 0.000 1.014 265 G CA 0.192 45.388 45.100 0.160 0.000 0.619 265 G HN 0.644 nan 8.290 nan 0.000 0.525 266 E N 1.573 121.831 120.200 0.096 0.000 1.892 266 E HA 0.464 4.813 4.350 -0.001 0.000 0.271 266 E C 0.423 177.158 176.600 0.226 0.000 1.146 266 E CA 0.193 56.611 56.400 0.029 0.000 1.096 266 E CB -0.181 29.449 29.700 -0.117 0.000 1.155 266 E HN 0.906 nan 8.360 nan 0.000 0.458 267 H N -1.996 117.168 119.070 0.157 0.000 2.942 267 H HA 0.670 5.225 4.556 -0.001 0.000 0.316 267 H C 0.105 175.488 175.328 0.091 0.000 1.323 267 H CA -1.360 54.773 56.048 0.141 0.000 1.144 267 H CB 1.180 30.992 29.762 0.082 0.000 1.866 267 H HN 0.125 nan 8.280 nan 0.000 0.545 268 G N -0.942 107.977 108.800 0.198 0.000 4.885 268 G HA2 0.527 4.486 3.960 -0.001 0.000 0.263 268 G HA3 0.527 4.486 3.960 -0.001 0.000 0.263 268 G C -0.625 174.368 174.900 0.154 0.000 1.168 268 G CA -0.026 45.124 45.100 0.083 0.000 0.906 268 G HN 0.844 nan 8.290 nan 0.000 0.575 269 A N 1.782 124.832 122.820 0.383 0.000 3.165 269 A HA 0.674 4.994 4.320 -0.001 0.000 0.331 269 A C -1.020 176.704 177.584 0.233 0.000 1.034 269 A CA -1.222 50.968 52.037 0.254 0.000 0.906 269 A CB 1.101 20.245 19.000 0.241 0.000 1.054 269 A HN 0.184 nan 8.150 nan 0.000 0.484 270 P HA -0.179 nan 4.420 nan 0.000 0.217 270 P C 1.676 178.969 177.300 -0.011 0.000 1.151 270 P CA 0.563 63.700 63.100 0.063 0.000 0.828 270 P CB 0.249 31.944 31.700 -0.008 0.000 0.788 271 L N -0.673 120.500 121.223 -0.085 0.000 2.043 271 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 271 L C 2.294 179.053 176.870 -0.186 0.000 1.075 271 L CA 1.942 56.669 54.840 -0.189 0.000 0.752 271 L CB -0.267 41.590 42.059 -0.337 0.000 0.891 271 L HN -0.144 nan 8.230 nan 0.000 0.432 272 K N -1.823 118.459 120.400 -0.197 0.000 2.354 272 K HA 0.149 4.468 4.320 -0.001 0.000 0.194 272 K C 0.302 176.560 176.600 -0.569 0.000 1.045 272 K CA 0.424 56.490 56.287 -0.367 0.000 1.026 272 K CB 0.410 32.654 32.500 -0.427 0.000 0.866 272 K HN 0.440 nan 8.250 nan 0.000 0.530 273 H N -0.509 118.574 119.070 0.022 0.000 2.676 273 H HA 0.386 4.941 4.556 -0.001 0.000 0.238 273 H C 0.337 175.742 175.328 0.128 0.000 1.276 273 H CA -0.102 55.981 56.048 0.058 0.000 0.983 273 H CB 0.890 30.639 29.762 -0.022 0.000 2.000 273 H HN 0.101 nan 8.280 nan 0.000 0.584 274 G N 0.635 109.513 108.800 0.130 0.000 2.827 274 G HA2 0.596 4.556 3.960 -0.001 0.000 0.296 274 G HA3 0.596 4.556 3.960 -0.001 0.000 0.296 274 G C -0.999 173.941 174.900 0.068 0.000 1.362 274 G CA -1.093 44.070 45.100 0.105 0.000 0.809 274 G HN 0.222 nan 8.290 nan 0.000 0.522 275 R N -0.964 119.575 120.500 0.064 0.000 2.725 275 R HA 0.667 5.006 4.340 -0.001 0.000 0.277 275 R C -0.964 175.385 176.300 0.082 0.000 0.987 275 R CA -0.786 55.356 56.100 0.069 0.000 0.901 275 R CB 1.710 32.047 30.300 0.061 0.000 1.207 275 R HN 0.354 nan 8.270 nan 0.000 0.463 276 V N 1.662 121.646 119.914 0.117 0.000 2.752 276 V HA 0.261 4.381 4.120 -0.001 0.000 0.306 276 V C 0.917 177.064 176.094 0.089 0.000 1.099 276 V CA 1.324 63.713 62.300 0.148 0.000 1.240 276 V CB 0.398 32.339 31.823 0.197 0.000 0.887 276 V HN 1.001 nan 8.190 nan 0.000 0.499 277 G N 3.946 112.797 108.800 0.084 0.000 2.827 277 G HA2 0.746 4.706 3.960 -0.001 0.000 0.296 277 G HA3 0.746 4.706 3.960 -0.001 0.000 0.296 277 G C -1.448 173.459 174.900 0.012 0.000 1.362 277 G CA -0.854 44.271 45.100 0.040 0.000 0.809 277 G HN 0.565 nan 8.290 nan 0.000 0.522 278 I N 0.631 121.187 120.570 -0.023 0.000 2.468 278 I HA 0.534 4.703 4.170 -0.001 0.000 0.285 278 I C -1.443 174.716 176.117 0.070 0.000 1.039 278 I CA -0.584 60.653 61.300 -0.106 0.000 1.074 278 I CB 1.891 39.701 38.000 -0.316 0.000 1.228 278 I HN 0.531 nan 8.210 nan 0.000 0.436 279 Y N 6.405 126.674 120.300 -0.051 0.000 2.687 279 Y HA 0.325 4.875 4.550 -0.001 0.000 0.338 279 Y C -0.632 175.319 175.900 0.086 0.000 1.189 279 Y CA -1.633 56.399 58.100 -0.113 0.000 1.097 279 Y CB 0.884 39.165 38.460 -0.298 0.000 1.342 279 Y HN 0.499 nan 8.280 nan 0.000 0.461 280 F N 2.026 121.495 119.950 -0.801 0.000 2.926 280 F HA -0.082 4.444 4.527 -0.001 0.000 0.288 280 F C 1.371 177.115 175.800 -0.094 0.000 0.756 280 F CA 1.762 59.459 58.000 -0.505 0.000 1.292 280 F CB -1.494 37.317 39.000 -0.314 0.000 1.482 280 F HN 1.389 nan 8.300 nan 0.000 0.400 281 G N 0.004 108.883 108.800 0.132 0.000 2.153 281 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.252 281 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.252 281 G C 0.076 175.171 174.900 0.325 0.000 0.994 281 G CA 0.564 45.808 45.100 0.240 0.000 0.698 281 G HN 1.069 nan 8.290 nan 0.000 0.521 282 M N -2.503 117.271 119.600 0.290 0.000 2.622 282 M HA 0.736 5.216 4.480 -0.001 0.000 0.276 282 M C -0.825 175.558 176.300 0.137 0.000 1.265 282 M CA -1.246 54.235 55.300 0.301 0.000 0.850 282 M CB 1.767 34.521 32.600 0.257 0.000 1.720 282 M HN -0.014 nan 8.290 nan 0.000 0.465 283 K N 1.604 122.100 120.400 0.160 0.000 2.263 283 K HA 0.832 5.152 4.320 -0.001 0.000 0.272 283 K C -1.595 175.182 176.600 0.296 0.000 1.033 283 K CA -0.131 56.210 56.287 0.092 0.000 0.884 283 K CB 1.183 33.758 32.500 0.125 0.000 1.107 283 K HN 0.882 nan 8.250 nan 0.000 0.460 284 A N 4.967 127.942 122.820 0.258 0.000 2.601 284 A HA 0.503 4.823 4.320 -0.001 0.000 0.291 284 A C -2.993 174.696 177.584 0.174 0.000 1.075 284 A CA -1.376 50.827 52.037 0.276 0.000 0.671 284 A CB 1.341 20.445 19.000 0.173 0.000 1.277 284 A HN 0.528 nan 8.150 nan 0.000 0.417 285 P HA 0.421 nan 4.420 nan 0.000 0.268 285 P C -0.452 176.864 177.300 0.027 0.000 1.205 285 P CA 0.468 63.597 63.100 0.049 0.000 0.771 285 P CB 0.352 32.025 31.700 -0.044 0.000 0.858 286 M N 0.250 119.875 119.600 0.042 0.000 2.721 286 M HA 0.583 5.063 4.480 -0.001 0.000 0.271 286 M C -1.078 175.241 176.300 0.032 0.000 1.259 286 M CA -1.284 54.035 55.300 0.030 0.000 0.835 286 M CB 1.587 34.239 32.600 0.088 0.000 1.689 286 M HN -0.080 nan 8.290 nan 0.000 0.470 287 M N 2.914 122.523 119.600 0.014 0.000 2.135 287 M HA 0.339 4.818 4.480 -0.001 0.000 0.345 287 M C -1.031 175.274 176.300 0.007 0.000 1.340 287 M CA 0.610 55.911 55.300 0.001 0.000 1.162 287 M CB 0.399 32.977 32.600 -0.037 0.000 1.570 287 M HN 0.599 nan 8.290 nan 0.000 0.454 288 Q N 1.748 121.553 119.800 0.008 0.000 2.418 288 Q HA 0.704 5.043 4.340 -0.001 0.000 0.282 288 Q C -0.741 175.256 176.000 -0.005 0.000 1.044 288 Q CA -1.212 54.589 55.803 -0.005 0.000 0.813 288 Q CB 0.925 29.661 28.738 -0.003 0.000 1.428 288 Q HN 0.566 nan 8.270 nan 0.000 0.402 289 T N -1.655 112.889 114.554 -0.017 0.000 2.726 289 T HA 0.433 4.783 4.350 -0.001 0.000 0.294 289 T C 1.304 176.000 174.700 -0.006 0.000 1.013 289 T CA -0.061 62.032 62.100 -0.012 0.000 0.996 289 T CB 0.771 69.627 68.868 -0.020 0.000 1.016 289 T HN 0.782 nan 8.240 nan 0.000 0.529 290 A N 1.155 123.974 122.820 -0.002 0.000 1.940 290 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 290 A C 1.753 179.334 177.584 -0.004 0.000 1.176 290 A CA 1.749 53.787 52.037 0.002 0.000 0.631 290 A CB -1.027 17.975 19.000 0.004 0.000 0.814 290 A HN 0.969 nan 8.150 nan 0.000 0.446 291 D N -2.375 118.018 120.400 -0.012 0.000 2.336 291 D HA 0.335 4.975 4.640 -0.001 0.000 0.228 291 D C 1.020 177.304 176.300 -0.027 0.000 1.120 291 D CA 0.671 54.661 54.000 -0.017 0.000 0.839 291 D CB -0.593 40.196 40.800 -0.018 0.000 0.932 291 D HN 0.776 nan 8.370 nan 0.000 0.509 292 G N -0.098 108.685 108.800 -0.029 0.000 2.175 292 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 292 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 292 G C -0.026 174.831 174.900 -0.072 0.000 0.982 292 G CA -0.343 44.731 45.100 -0.043 0.000 0.641 292 G HN 0.348 nan 8.290 nan 0.000 0.527 293 Q N 0.790 120.547 119.800 -0.071 0.000 2.288 293 Q HA 0.395 4.735 4.340 -0.001 0.000 0.258 293 Q C 0.959 176.900 176.000 -0.099 0.000 0.957 293 Q CA -0.379 55.364 55.803 -0.100 0.000 0.919 293 Q CB 1.207 29.898 28.738 -0.078 0.000 1.185 293 Q HN 0.403 nan 8.270 nan 0.000 0.408 294 I N 2.381 122.857 120.570 -0.156 0.000 2.683 294 I HA -0.021 4.149 4.170 -0.001 0.000 0.286 294 I C 1.001 177.082 176.117 -0.061 0.000 1.175 294 I CA 0.593 61.825 61.300 -0.113 0.000 1.429 294 I CB -0.152 37.722 38.000 -0.210 0.000 1.371 294 I HN 0.474 nan 8.210 nan 0.000 0.569 295 E N 4.822 125.010 120.200 -0.021 0.000 2.239 295 E HA 0.395 4.744 4.350 -0.001 0.000 0.261 295 E C -0.612 175.993 176.600 0.009 0.000 1.016 295 E CA -0.817 55.575 56.400 -0.014 0.000 0.882 295 E CB 1.329 31.013 29.700 -0.026 0.000 1.190 295 E HN 0.482 nan 8.360 nan 0.000 0.415 296 E N 0.470 120.676 120.200 0.010 0.000 2.277 296 E HA 0.272 4.621 4.350 -0.001 0.000 0.274 296 E C -0.827 175.777 176.600 0.007 0.000 1.022 296 E CA -0.395 56.023 56.400 0.031 0.000 0.853 296 E CB 1.501 31.230 29.700 0.048 0.000 1.086 296 E HN 0.239 nan 8.360 nan 0.000 0.397 297 S N 1.256 116.963 115.700 0.011 0.000 2.652 297 S HA 0.315 4.785 4.470 -0.001 0.000 0.270 297 S C -1.016 173.615 174.600 0.051 0.000 1.243 297 S CA -0.554 57.641 58.200 -0.008 0.000 0.999 297 S CB 0.507 63.695 63.200 -0.020 0.000 0.973 297 S HN 0.451 nan 8.310 nan 0.000 0.544 298 Y N 0.511 120.766 120.300 -0.075 0.000 2.477 298 Y HA 0.654 5.204 4.550 -0.001 0.000 0.347 298 Y C -0.452 175.410 175.900 -0.064 0.000 0.981 298 Y CA -0.408 57.646 58.100 -0.078 0.000 1.033 298 Y CB 1.810 40.197 38.460 -0.121 0.000 1.245 298 Y HN 0.687 nan 8.280 nan 0.000 0.455 299 S N 4.918 119.854 115.700 -1.272 0.000 2.580 299 S HA 0.230 4.700 4.470 -0.001 0.000 0.281 299 S C -0.167 173.960 174.600 -0.787 0.000 1.129 299 S CA -0.517 57.169 58.200 -0.856 0.000 0.862 299 S CB 0.876 63.859 63.200 -0.362 0.000 1.090 299 S HN 0.876 nan 8.310 nan 0.000 0.451 300 I N 3.687 124.007 120.570 -0.418 0.000 2.335 300 I HA 0.031 4.201 4.170 -0.001 0.000 0.251 300 I C 0.872 176.923 176.117 -0.110 0.000 1.129 300 I CA 1.736 62.931 61.300 -0.175 0.000 1.402 300 I CB -0.134 37.847 38.000 -0.030 0.000 1.069 300 I HN 0.641 nan 8.210 nan 0.000 0.424 301 S N 0.225 115.875 115.700 -0.084 0.000 2.422 301 S HA 0.637 5.106 4.470 -0.001 0.000 0.308 301 S C 1.126 175.675 174.600 -0.085 0.000 1.097 301 S CA -0.305 57.869 58.200 -0.044 0.000 1.099 301 S CB 1.413 64.628 63.200 0.026 0.000 0.976 301 S HN 0.326 nan 8.310 nan 0.000 0.471 302 A N 3.892 126.683 122.820 -0.049 0.000 1.978 302 A HA 0.102 4.421 4.320 -0.001 0.000 0.220 302 A C 2.085 179.654 177.584 -0.023 0.000 1.170 302 A CA 1.513 53.530 52.037 -0.033 0.000 0.636 302 A CB -1.375 17.626 19.000 0.002 0.000 0.810 302 A HN 1.115 nan 8.150 nan 0.000 0.448 303 G N -0.948 107.840 108.800 -0.019 0.000 2.586 303 G HA2 0.084 4.043 3.960 -0.001 0.000 0.215 303 G HA3 0.084 4.043 3.960 -0.001 0.000 0.215 303 G C 1.006 175.880 174.900 -0.042 0.000 1.128 303 G CA 0.750 45.840 45.100 -0.017 0.000 0.774 303 G HN 0.473 nan 8.290 nan 0.000 0.543 304 L N -0.188 120.992 121.223 -0.071 0.000 3.014 304 L HA 0.280 4.619 4.340 -0.001 0.000 0.263 304 L C 0.132 176.969 176.870 -0.055 0.000 1.207 304 L CA -0.175 54.609 54.840 -0.093 0.000 1.017 304 L CB 0.747 42.683 42.059 -0.205 0.000 1.360 304 L HN -0.107 nan 8.230 nan 0.000 0.560 305 D N 0.604 120.992 120.400 -0.020 0.000 2.676 305 D HA 0.042 4.682 4.640 -0.001 0.000 0.239 305 D C -0.164 176.195 176.300 0.099 0.000 1.213 305 D CA 0.141 54.147 54.000 0.010 0.000 0.835 305 D CB -0.037 40.764 40.800 0.000 0.000 1.009 305 D HN -0.027 nan 8.370 nan 0.000 0.479 306 F N 0.674 120.569 119.950 -0.092 0.000 2.420 306 F HA 0.315 4.842 4.527 -0.001 0.000 0.352 306 F C -1.724 174.021 175.800 -0.091 0.000 1.108 306 F CA -2.854 55.068 58.000 -0.130 0.000 1.162 306 F CB 1.565 40.440 39.000 -0.207 0.000 1.118 306 F HN -0.102 nan 8.300 nan 0.000 0.510 307 P HA -0.026 nan 4.420 nan 0.000 0.234 307 P C -0.034 177.018 177.300 -0.415 0.000 1.167 307 P CA 0.903 63.821 63.100 -0.302 0.000 0.763 307 P CB 0.342 32.028 31.700 -0.023 0.000 0.835 308 S N -1.447 113.678 115.700 -0.958 0.000 2.900 308 S HA 0.680 5.150 4.470 -0.001 0.000 0.320 308 S C -1.297 173.147 174.600 -0.261 0.000 1.130 308 S CA -0.665 57.200 58.200 -0.557 0.000 0.863 308 S CB 0.846 63.728 63.200 -0.530 0.000 1.295 308 S HN -0.184 nan 8.310 nan 0.000 0.596 309 V N -0.744 119.143 119.914 -0.044 0.000 3.114 309 V HA 0.891 5.011 4.120 -0.001 0.000 0.308 309 V C 0.403 176.554 176.094 0.096 0.000 1.168 309 V CA -0.644 61.699 62.300 0.072 0.000 1.015 309 V CB 0.771 32.562 31.823 -0.055 0.000 1.050 309 V HN 1.082 nan 8.190 nan 0.000 0.433 310 G N 1.143 110.015 108.800 0.121 0.000 2.484 310 G HA2 0.404 4.364 3.960 -0.001 0.000 0.235 310 G HA3 0.404 4.364 3.960 -0.001 0.000 0.235 310 G C -1.614 173.273 174.900 -0.022 0.000 1.282 310 G CA -0.428 44.705 45.100 0.055 0.000 0.857 310 G HN 0.704 nan 8.290 nan 0.000 0.571 311 P HA -0.132 nan 4.420 nan 0.000 0.215 311 P C 1.718 178.954 177.300 -0.106 0.000 1.153 311 P CA 1.091 64.247 63.100 0.093 0.000 0.853 311 P CB 0.208 32.129 31.700 0.367 0.000 0.788 312 Q N -1.601 117.843 119.800 -0.594 0.000 2.224 312 Q HA -0.209 4.131 4.340 -0.001 0.000 0.203 312 Q C 1.931 177.760 176.000 -0.285 0.000 0.970 312 Q CA 1.177 56.523 55.803 -0.762 0.000 0.865 312 Q CB -0.191 27.820 28.738 -1.211 0.000 0.922 312 Q HN 0.382 nan 8.270 nan 0.000 0.445 313 H N -0.814 118.166 119.070 -0.151 0.000 2.333 313 H HA 0.014 4.569 4.556 -0.001 0.000 0.302 313 H C 1.945 177.082 175.328 -0.319 0.000 1.075 313 H CA 1.317 57.300 56.048 -0.107 0.000 1.348 313 H CB -0.227 29.441 29.762 -0.157 0.000 1.393 313 H HN 0.391 nan 8.280 nan 0.000 0.509 314 A N 0.769 123.383 122.820 -0.343 0.000 1.940 314 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 314 A C 2.296 179.531 177.584 -0.581 0.000 1.176 314 A CA 1.656 53.263 52.037 -0.716 0.000 0.631 314 A CB -0.902 17.336 19.000 -1.271 0.000 0.814 314 A HN 0.482 nan 8.150 nan 0.000 0.446 315 Y N 0.242 120.362 120.300 -0.300 0.000 2.184 315 Y HA -0.038 4.512 4.550 -0.000 0.000 0.290 315 Y C 1.898 177.874 175.900 0.126 0.000 1.129 315 Y CA 1.507 59.697 58.100 0.150 0.000 1.144 315 Y CB -0.399 38.268 38.460 0.346 0.000 0.995 315 Y HN 0.181 nan 8.280 nan 0.000 0.513 316 L N 0.557 121.739 121.223 -0.069 0.000 2.127 316 L HA -0.261 4.079 4.340 -0.001 0.000 0.211 316 L C 2.238 179.095 176.870 -0.021 0.000 1.089 316 L CA 1.806 56.606 54.840 -0.068 0.000 0.757 316 L CB -0.649 41.517 42.059 0.178 0.000 0.899 316 L HN 0.332 nan 8.230 nan 0.000 0.434 317 N N -0.214 118.503 118.700 0.030 0.000 2.135 317 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 317 N C 2.073 177.574 175.510 -0.015 0.000 1.027 317 N CA 1.614 54.698 53.050 0.057 0.000 0.849 317 N CB -0.109 38.337 38.487 -0.069 0.000 1.002 317 N HN 0.300 nan 8.380 nan 0.000 0.425 318 S N 0.792 116.474 115.700 -0.030 0.000 2.374 318 S HA -0.210 4.260 4.470 -0.001 0.000 0.227 318 S C 1.995 176.583 174.600 -0.020 0.000 1.037 318 S CA 1.514 59.739 58.200 0.041 0.000 1.024 318 S CB -1.122 62.212 63.200 0.223 0.000 0.861 318 S HN 0.592 nan 8.310 nan 0.000 0.456 319 I N -2.065 118.422 120.570 -0.139 0.000 3.684 319 I HA 0.491 4.660 4.170 -0.001 0.000 0.304 319 I C 1.463 177.537 176.117 -0.072 0.000 1.278 319 I CA 0.242 61.469 61.300 -0.122 0.000 1.272 319 I CB -0.888 36.974 38.000 -0.230 0.000 1.029 319 I HN 0.425 nan 8.210 nan 0.000 0.458 320 G N 2.017 110.787 108.800 -0.051 0.000 2.153 320 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.252 320 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.252 320 G C 1.111 175.986 174.900 -0.043 0.000 0.994 320 G CA 0.494 45.577 45.100 -0.029 0.000 0.698 320 G HN 0.473 nan 8.290 nan 0.000 0.521 321 R N -0.053 120.413 120.500 -0.057 0.000 2.100 321 R HA 0.416 4.755 4.340 -0.001 0.000 0.220 321 R C 1.347 177.585 176.300 -0.103 0.000 1.091 321 R CA 1.597 57.657 56.100 -0.065 0.000 0.986 321 R CB -0.061 30.206 30.300 -0.054 0.000 0.888 321 R HN 0.860 nan 8.270 nan 0.000 0.444 322 A N 0.774 123.552 122.820 -0.070 0.000 2.380 322 A HA 0.490 4.809 4.320 -0.001 0.000 0.315 322 A C -1.361 176.147 177.584 -0.126 0.000 1.101 322 A CA -0.764 51.159 52.037 -0.191 0.000 0.771 322 A CB 1.412 20.329 19.000 -0.138 0.000 1.287 322 A HN 0.100 nan 8.150 nan 0.000 0.436 323 D N 0.215 120.420 120.400 -0.326 0.000 2.350 323 D HA 0.539 5.179 4.640 -0.001 0.000 0.245 323 D C -1.557 174.470 176.300 -0.455 0.000 1.036 323 D CA 0.387 54.267 54.000 -0.201 0.000 0.848 323 D CB 1.593 42.308 40.800 -0.141 0.000 1.307 323 D HN 0.409 nan 8.370 nan 0.000 0.469 324 Y N -0.037 120.220 120.300 -0.073 0.000 2.446 324 Y HA 0.452 5.002 4.550 -0.001 0.000 0.345 324 Y C 0.485 176.320 175.900 -0.108 0.000 0.984 324 Y CA -0.890 57.158 58.100 -0.087 0.000 1.058 324 Y CB 1.872 40.284 38.460 -0.079 0.000 1.220 324 Y HN 0.138 nan 8.280 nan 0.000 0.455 325 V N -1.205 118.683 119.914 -0.043 0.000 3.156 325 V HA 0.956 5.076 4.120 -0.001 0.000 0.310 325 V C -0.610 175.481 176.094 -0.004 0.000 1.234 325 V CA -1.114 61.149 62.300 -0.062 0.000 1.065 325 V CB 1.708 33.383 31.823 -0.247 0.000 1.088 325 V HN 0.759 nan 8.190 nan 0.000 0.451 326 S N 0.672 116.401 115.700 0.047 0.000 2.568 326 S HA 0.885 5.355 4.470 -0.001 0.000 0.293 326 S C -1.090 173.583 174.600 0.121 0.000 1.089 326 S CA -0.734 57.520 58.200 0.090 0.000 0.945 326 S CB 1.926 65.189 63.200 0.103 0.000 1.077 326 S HN 0.866 nan 8.310 nan 0.000 0.485 327 I N 1.946 122.623 120.570 0.179 0.000 2.534 327 I HA 0.335 4.504 4.170 -0.001 0.000 0.288 327 I C 0.262 176.490 176.117 0.185 0.000 1.077 327 I CA -0.180 61.228 61.300 0.180 0.000 1.051 327 I CB 1.929 40.042 38.000 0.189 0.000 1.234 327 I HN 0.753 nan 8.210 nan 0.000 0.425 328 T N 4.439 119.054 114.554 0.103 0.000 2.813 328 T HA 0.055 4.405 4.350 -0.001 0.000 0.297 328 T C 1.082 175.810 174.700 0.046 0.000 1.036 328 T CA -0.286 61.878 62.100 0.106 0.000 1.044 328 T CB 0.748 69.672 68.868 0.092 0.000 0.993 328 T HN 0.443 nan 8.240 nan 0.000 0.535 329 D N 1.214 121.676 120.400 0.103 0.000 2.104 329 D HA -0.116 4.523 4.640 -0.001 0.000 0.194 329 D C 1.692 177.993 176.300 0.002 0.000 0.994 329 D CA 1.257 55.289 54.000 0.054 0.000 0.830 329 D CB -0.168 40.718 40.800 0.142 0.000 0.959 329 D HN 0.487 nan 8.370 nan 0.000 0.452 330 D N 0.594 121.021 120.400 0.046 0.000 2.144 330 D HA -0.113 4.526 4.640 -0.001 0.000 0.199 330 D C 1.969 178.270 176.300 0.000 0.000 0.984 330 D CA 0.757 54.774 54.000 0.029 0.000 0.834 330 D CB -0.181 40.648 40.800 0.047 0.000 0.955 330 D HN 0.406 nan 8.370 nan 0.000 0.465 331 E N 0.331 120.523 120.200 -0.013 0.000 2.106 331 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 331 E C 2.080 178.638 176.600 -0.071 0.000 0.984 331 E CA 0.843 57.228 56.400 -0.025 0.000 0.806 331 E CB -0.004 29.692 29.700 -0.008 0.000 0.750 331 E HN 0.186 nan 8.360 nan 0.000 0.458 332 A N 1.028 123.737 122.820 -0.185 0.000 1.898 332 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 332 A C 2.063 179.604 177.584 -0.071 0.000 1.181 332 A CA 0.969 52.843 52.037 -0.273 0.000 0.620 332 A CB -0.351 18.220 19.000 -0.716 0.000 0.819 332 A HN 0.096 nan 8.150 nan 0.000 0.442 333 L N 0.062 121.252 121.223 -0.056 0.000 2.083 333 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 333 L C 2.487 179.408 176.870 0.084 0.000 1.083 333 L CA 1.988 56.823 54.840 -0.008 0.000 0.752 333 L CB -0.863 41.178 42.059 -0.030 0.000 0.899 333 L HN 0.537 nan 8.230 nan 0.000 0.433 334 E N -0.078 120.154 120.200 0.052 0.000 2.072 334 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 334 E C 2.123 178.773 176.600 0.083 0.000 0.985 334 E CA 1.273 57.712 56.400 0.064 0.000 0.801 334 E CB 0.150 29.872 29.700 0.035 0.000 0.750 334 E HN 0.385 nan 8.360 nan 0.000 0.452 335 A N 0.555 123.416 122.820 0.068 0.000 1.972 335 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 335 A C 2.075 179.719 177.584 0.100 0.000 1.169 335 A CA 1.219 53.294 52.037 0.064 0.000 0.635 335 A CB -0.891 18.133 19.000 0.040 0.000 0.810 335 A HN 0.423 nan 8.150 nan 0.000 0.446 336 F N 0.730 120.671 119.950 -0.016 0.000 2.075 336 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 336 F C 2.191 177.988 175.800 -0.006 0.000 1.113 336 F CA 2.291 60.285 58.000 -0.010 0.000 1.218 336 F CB -0.188 38.804 39.000 -0.014 0.000 0.984 336 F HN 0.112 nan 8.300 nan 0.000 0.472 337 K N -0.575 119.989 120.400 0.274 0.000 2.057 337 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 337 K C 1.972 178.594 176.600 0.036 0.000 1.049 337 K CA 1.935 58.307 56.287 0.142 0.000 0.931 337 K CB -0.601 31.990 32.500 0.152 0.000 0.714 337 K HN 0.247 nan 8.250 nan 0.000 0.440 338 T N 1.766 116.362 114.554 0.071 0.000 2.746 338 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 338 T C 1.702 176.463 174.700 0.100 0.000 1.039 338 T CA 1.041 63.217 62.100 0.126 0.000 1.142 338 T CB -0.179 68.755 68.868 0.109 0.000 0.866 338 T HN 0.062 nan 8.240 nan 0.000 0.444 339 L N 0.617 121.837 121.223 -0.005 0.000 2.056 339 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 339 L C 2.550 179.358 176.870 -0.103 0.000 1.078 339 L CA 1.420 56.229 54.840 -0.051 0.000 0.749 339 L CB -0.853 41.143 42.059 -0.105 0.000 0.901 339 L HN 0.319 nan 8.230 nan 0.000 0.433 340 C N -0.539 118.651 119.300 -0.182 0.000 2.413 340 C HA -0.205 4.255 4.460 -0.001 0.000 0.278 340 C C 2.931 177.833 174.990 -0.145 0.000 1.224 340 C CA 1.361 60.261 59.018 -0.196 0.000 1.732 340 C CB -0.969 26.636 27.740 -0.225 0.000 2.050 340 C HN 0.580 nan 8.230 nan 0.000 0.463 341 R N -0.518 119.886 120.500 -0.159 0.000 2.120 341 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 341 R C 2.003 178.086 176.300 -0.362 0.000 1.123 341 R CA 1.426 57.370 56.100 -0.260 0.000 0.975 341 R CB -0.294 29.810 30.300 -0.327 0.000 0.866 341 R HN 0.687 nan 8.270 nan 0.000 0.446 342 H N -1.072 117.964 119.070 -0.058 0.000 2.582 342 H HA 0.138 4.694 4.556 -0.001 0.000 0.269 342 H C 0.800 176.093 175.328 -0.059 0.000 0.962 342 H CA 0.551 56.567 56.048 -0.053 0.000 1.230 342 H CB 0.922 30.654 29.762 -0.050 0.000 1.445 342 H HN 0.233 nan 8.280 nan 0.000 0.528 343 E N -0.577 119.634 120.200 0.017 0.000 2.641 343 E HA 0.141 4.490 4.350 -0.001 0.000 0.224 343 E C 1.024 177.596 176.600 -0.047 0.000 0.951 343 E CA 0.392 56.783 56.400 -0.015 0.000 1.102 343 E CB 1.241 30.929 29.700 -0.019 0.000 1.091 343 E HN 0.426 nan 8.360 nan 0.000 0.507 344 G N 2.393 111.151 108.800 -0.070 0.000 2.249 344 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.273 344 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.273 344 G C 0.166 175.013 174.900 -0.089 0.000 1.036 344 G CA 0.555 45.606 45.100 -0.082 0.000 0.824 344 G HN 0.244 nan 8.290 nan 0.000 0.504 345 I N 0.701 121.205 120.570 -0.110 0.000 2.436 345 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 345 I C 0.242 176.238 176.117 -0.202 0.000 1.010 345 I CA -1.175 60.054 61.300 -0.119 0.000 1.098 345 I CB 1.638 39.586 38.000 -0.087 0.000 1.266 345 I HN -0.125 nan 8.210 nan 0.000 0.434 346 I N 8.363 128.806 120.570 -0.213 0.000 2.281 346 I HA 0.256 4.426 4.170 -0.001 0.000 0.293 346 I C -2.094 173.862 176.117 -0.267 0.000 1.085 346 I CA -1.748 59.344 61.300 -0.346 0.000 1.257 346 I CB 0.226 38.097 38.000 -0.215 0.000 1.430 346 I HN 0.224 nan 8.210 nan 0.000 0.489 347 P HA 0.276 nan 4.420 nan 0.000 0.281 347 P C -0.411 176.948 177.300 0.097 0.000 1.249 347 P CA -0.432 62.608 63.100 -0.101 0.000 0.810 347 P CB 1.644 33.293 31.700 -0.084 0.000 1.008 348 A N 2.692 125.596 122.820 0.139 0.000 2.425 348 A HA 0.117 4.437 4.320 -0.001 0.000 0.242 348 A C 1.701 179.442 177.584 0.262 0.000 1.077 348 A CA -0.346 51.811 52.037 0.200 0.000 0.781 348 A CB -0.595 18.480 19.000 0.124 0.000 1.020 348 A HN 0.657 nan 8.150 nan 0.000 0.494 349 L N 0.462 121.824 121.223 0.232 0.000 2.265 349 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 349 L C 2.229 179.247 176.870 0.248 0.000 1.117 349 L CA 1.474 56.425 54.840 0.186 0.000 0.782 349 L CB -0.359 41.727 42.059 0.045 0.000 0.914 349 L HN 0.869 nan 8.230 nan 0.000 0.441 350 E N -0.351 119.956 120.200 0.178 0.000 2.028 350 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 350 E C 2.249 178.946 176.600 0.161 0.000 0.988 350 E CA 1.553 58.033 56.400 0.133 0.000 0.799 350 E CB -0.142 29.587 29.700 0.049 0.000 0.755 350 E HN 0.297 nan 8.360 nan 0.000 0.447 351 S N 0.462 116.236 115.700 0.123 0.000 2.423 351 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 351 S C 1.985 176.660 174.600 0.124 0.000 1.014 351 S CA 0.874 59.129 58.200 0.092 0.000 0.965 351 S CB -0.181 63.056 63.200 0.062 0.000 0.785 351 S HN 0.081 nan 8.310 nan 0.000 0.495 352 S N 1.091 116.891 115.700 0.166 0.000 2.442 352 S HA -0.108 4.362 4.470 -0.001 0.000 0.236 352 S C 1.492 176.134 174.600 0.070 0.000 1.007 352 S CA 1.063 59.341 58.200 0.130 0.000 0.965 352 S CB -0.312 62.998 63.200 0.184 0.000 0.773 352 S HN 0.616 nan 8.310 nan 0.000 0.504 353 H N 1.166 120.273 119.070 0.061 0.000 2.395 353 H HA 0.199 4.755 4.556 -0.001 0.000 0.299 353 H C 2.297 177.664 175.328 0.064 0.000 1.070 353 H CA 1.248 57.329 56.048 0.054 0.000 1.356 353 H CB -0.299 29.480 29.762 0.028 0.000 1.401 353 H HN 0.407 nan 8.280 nan 0.000 0.524 354 A N 0.394 123.317 122.820 0.172 0.000 1.897 354 A HA -0.081 4.239 4.320 -0.001 0.000 0.215 354 A C 2.204 179.857 177.584 0.114 0.000 1.181 354 A CA 1.227 53.336 52.037 0.120 0.000 0.620 354 A CB -0.627 18.414 19.000 0.069 0.000 0.821 354 A HN 0.341 nan 8.150 nan 0.000 0.443 355 L N -0.148 121.126 121.223 0.085 0.000 2.027 355 L HA 0.014 4.353 4.340 -0.001 0.000 0.206 355 L C 2.650 179.549 176.870 0.048 0.000 1.074 355 L CA 2.120 56.993 54.840 0.055 0.000 0.745 355 L CB -0.790 41.291 42.059 0.037 0.000 0.898 355 L HN 0.324 nan 8.230 nan 0.000 0.433 356 A N -1.262 121.589 122.820 0.052 0.000 1.948 356 A HA -0.349 3.971 4.320 -0.001 0.000 0.220 356 A C 2.273 179.886 177.584 0.049 0.000 1.177 356 A CA 2.125 54.182 52.037 0.033 0.000 0.636 356 A CB -1.103 17.901 19.000 0.007 0.000 0.815 356 A HN 0.754 nan 8.150 nan 0.000 0.449 357 H N -0.524 118.556 119.070 0.016 0.000 2.363 357 H HA 0.194 4.750 4.556 -0.001 0.000 0.301 357 H C 2.177 177.506 175.328 0.002 0.000 1.074 357 H CA 1.541 57.597 56.048 0.014 0.000 1.354 357 H CB -0.228 29.548 29.762 0.023 0.000 1.397 357 H HN 0.384 nan 8.280 nan 0.000 0.516 358 A N 0.612 123.426 122.820 -0.011 0.000 1.933 358 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 358 A C 2.417 179.941 177.584 -0.101 0.000 1.175 358 A CA 1.446 53.449 52.037 -0.057 0.000 0.628 358 A CB -0.803 18.200 19.000 0.005 0.000 0.814 358 A HN 0.480 nan 8.150 nan 0.000 0.444 359 L N -0.940 120.236 121.223 -0.078 0.000 2.093 359 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 359 L C 2.611 179.418 176.870 -0.105 0.000 1.085 359 L CA 1.816 56.609 54.840 -0.077 0.000 0.755 359 L CB -0.438 41.592 42.059 -0.049 0.000 0.904 359 L HN 0.450 nan 8.230 nan 0.000 0.435 360 K N 0.442 120.754 120.400 -0.147 0.000 2.026 360 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 360 K C 2.226 178.710 176.600 -0.193 0.000 1.048 360 K CA 1.441 57.628 56.287 -0.166 0.000 0.929 360 K CB -0.056 32.325 32.500 -0.199 0.000 0.713 360 K HN 0.126 nan 8.250 nan 0.000 0.439 361 M N 0.379 119.808 119.600 -0.285 0.000 2.106 361 M HA -0.233 4.246 4.480 -0.001 0.000 0.259 361 M C 2.393 178.623 176.300 -0.118 0.000 1.068 361 M CA 1.796 56.973 55.300 -0.206 0.000 1.100 361 M CB -0.226 32.252 32.600 -0.203 0.000 1.351 361 M HN 0.358 nan 8.290 nan 0.000 0.404 362 M N 0.105 119.641 119.600 -0.107 0.000 2.064 362 M HA -0.192 4.288 4.480 -0.001 0.000 0.260 362 M C 2.177 178.436 176.300 -0.069 0.000 1.073 362 M CA 1.817 57.070 55.300 -0.078 0.000 1.124 362 M CB -0.182 32.373 32.600 -0.076 0.000 1.326 362 M HN 0.076 nan 8.290 nan 0.000 0.410 363 R N 0.172 120.629 120.500 -0.072 0.000 2.120 363 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 363 R C 1.921 178.192 176.300 -0.049 0.000 1.123 363 R CA 1.786 57.851 56.100 -0.058 0.000 0.975 363 R CB -0.432 29.835 30.300 -0.055 0.000 0.866 363 R HN 0.618 nan 8.270 nan 0.000 0.446 364 E N 0.388 120.554 120.200 -0.056 0.000 2.208 364 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 364 E C 0.295 176.873 176.600 -0.037 0.000 0.988 364 E CA 0.740 57.114 56.400 -0.043 0.000 0.828 364 E CB 0.273 29.945 29.700 -0.046 0.000 0.763 364 E HN 0.370 nan 8.360 nan 0.000 0.478 365 Q N -0.380 119.395 119.800 -0.042 0.000 3.230 365 Q HA 0.148 4.488 4.340 -0.001 0.000 0.303 365 Q C -2.298 173.680 176.000 -0.037 0.000 0.884 365 Q CA -1.328 54.454 55.803 -0.035 0.000 0.859 365 Q CB 1.500 30.218 28.738 -0.033 0.000 1.432 365 Q HN 0.020 nan 8.270 nan 0.000 0.403 366 P HA -0.200 nan 4.420 nan 0.000 0.218 366 P C 0.565 177.846 177.300 -0.032 0.000 1.146 366 P CA 1.284 64.362 63.100 -0.036 0.000 0.813 366 P CB 0.372 32.052 31.700 -0.034 0.000 0.778 367 E N -0.972 119.212 120.200 -0.027 0.000 2.465 367 E HA 0.060 4.409 4.350 -0.001 0.000 0.195 367 E C 0.448 177.035 176.600 -0.022 0.000 1.028 367 E CA -0.010 56.377 56.400 -0.023 0.000 0.899 367 E CB -0.039 29.650 29.700 -0.019 0.000 1.032 367 E HN 0.327 nan 8.360 nan 0.000 0.468 368 K N 2.023 122.409 120.400 -0.025 0.000 2.258 368 K HA 0.088 4.408 4.320 -0.001 0.000 0.284 368 K C -0.199 176.387 176.600 -0.024 0.000 1.051 368 K CA -0.204 56.069 56.287 -0.024 0.000 0.923 368 K CB 0.772 33.256 32.500 -0.027 0.000 1.046 368 K HN -0.134 nan 8.250 nan 0.000 0.474 369 E N 4.694 124.883 120.200 -0.019 0.000 2.223 369 E HA 0.003 4.353 4.350 -0.001 0.000 0.282 369 E C -1.225 175.365 176.600 -0.017 0.000 1.046 369 E CA -0.202 56.188 56.400 -0.016 0.000 0.857 369 E CB 0.615 30.308 29.700 -0.012 0.000 1.055 369 E HN 0.600 nan 8.360 nan 0.000 0.409 370 Q N 4.124 123.914 119.800 -0.016 0.000 2.295 370 Q HA 0.323 4.662 4.340 -0.001 0.000 0.268 370 Q C -1.429 174.569 176.000 -0.004 0.000 1.010 370 Q CA -0.786 55.007 55.803 -0.016 0.000 0.856 370 Q CB 1.167 29.890 28.738 -0.025 0.000 1.349 370 Q HN 0.510 nan 8.270 nan 0.000 0.412 371 L N 4.687 125.911 121.223 0.002 0.000 2.259 371 L HA 0.495 4.835 4.340 -0.001 0.000 0.288 371 L C -1.323 175.558 176.870 0.018 0.000 1.051 371 L CA -0.632 54.229 54.840 0.034 0.000 0.824 371 L CB 0.559 42.636 42.059 0.031 0.000 1.206 371 L HN 0.660 nan 8.230 nan 0.000 0.429 372 L N 5.143 126.393 121.223 0.045 0.000 2.334 372 L HA 0.665 5.005 4.340 -0.001 0.000 0.273 372 L C -0.671 176.245 176.870 0.077 0.000 1.013 372 L CA -0.978 53.878 54.840 0.027 0.000 0.816 372 L CB 2.155 44.221 42.059 0.013 0.000 1.278 372 L HN 0.205 nan 8.230 nan 0.000 0.431 373 V N 2.574 122.510 119.914 0.037 0.000 2.525 373 V HA 0.406 4.525 4.120 -0.001 0.000 0.299 373 V C -0.283 175.847 176.094 0.060 0.000 1.034 373 V CA -0.606 61.736 62.300 0.070 0.000 0.863 373 V CB 2.351 34.190 31.823 0.026 0.000 0.999 373 V HN 0.434 nan 8.190 nan 0.000 0.423 374 V N 3.741 123.699 119.914 0.073 0.000 2.435 374 V HA 0.395 4.515 4.120 -0.001 0.000 0.290 374 V C 0.105 176.233 176.094 0.058 0.000 1.030 374 V CA -0.713 61.624 62.300 0.062 0.000 0.881 374 V CB 1.948 33.802 31.823 0.052 0.000 0.983 374 V HN 0.896 nan 8.190 nan 0.000 0.445 375 N N 4.826 123.553 118.700 0.044 0.000 2.402 375 N HA 0.120 4.860 4.740 -0.001 0.000 0.252 375 N C -0.436 175.077 175.510 0.005 0.000 1.118 375 N CA -0.225 52.839 53.050 0.022 0.000 0.945 375 N CB 0.509 38.988 38.487 -0.014 0.000 1.147 375 N HN 0.516 nan 8.380 nan 0.000 0.495 376 L N 4.078 125.313 121.223 0.020 0.000 2.387 376 L HA 0.109 4.448 4.340 -0.001 0.000 0.267 376 L C 1.167 178.047 176.870 0.018 0.000 1.197 376 L CA 0.267 55.119 54.840 0.019 0.000 1.070 376 L CB -0.870 41.202 42.059 0.022 0.000 1.349 376 L HN 0.691 nan 8.230 nan 0.000 0.422 377 S N 1.217 116.911 115.700 -0.010 0.000 2.465 377 S HA 0.029 4.499 4.470 -0.001 0.000 0.241 377 S C 0.909 175.577 174.600 0.113 0.000 1.000 377 S CA 0.503 58.698 58.200 -0.008 0.000 0.964 377 S CB 0.021 63.108 63.200 -0.188 0.000 0.763 377 S HN 0.673 nan 8.310 nan 0.000 0.512 378 G N 0.601 109.449 108.800 0.079 0.000 2.506 378 G HA2 0.537 4.497 3.960 -0.001 0.000 0.292 378 G HA3 0.537 4.497 3.960 -0.001 0.000 0.292 378 G C -1.518 173.414 174.900 0.053 0.000 1.425 378 G CA -1.311 43.837 45.100 0.080 0.000 0.788 378 G HN 0.436 nan 8.290 nan 0.000 0.490 379 R N -0.963 119.561 120.500 0.040 0.000 2.536 379 R HA 0.679 5.019 4.340 -0.001 0.000 0.279 379 R C 0.631 176.968 176.300 0.062 0.000 1.001 379 R CA -0.269 55.847 56.100 0.027 0.000 1.027 379 R CB 1.757 32.058 30.300 0.002 0.000 1.096 379 R HN 0.727 nan 8.270 nan 0.000 0.502 380 G N 0.619 109.467 108.800 0.080 0.000 3.523 380 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.270 380 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.270 380 G C -0.087 174.903 174.900 0.149 0.000 1.134 380 G CA -0.307 44.911 45.100 0.197 0.000 0.825 380 G HN 0.732 nan 8.290 nan 0.000 0.534 381 D N 1.382 121.813 120.400 0.052 0.000 2.158 381 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 381 D C 2.504 178.794 176.300 -0.017 0.000 0.995 381 D CA 1.345 55.344 54.000 -0.002 0.000 0.846 381 D CB 0.147 40.937 40.800 -0.018 0.000 0.941 381 D HN 0.557 nan 8.370 nan 0.000 0.456 382 K N 0.245 120.663 120.400 0.030 0.000 2.283 382 K HA -0.104 4.216 4.320 -0.001 0.000 0.202 382 K C 0.652 177.286 176.600 0.056 0.000 1.048 382 K CA 1.228 57.545 56.287 0.050 0.000 0.948 382 K CB 0.181 32.718 32.500 0.063 0.000 0.742 382 K HN 0.088 nan 8.250 nan 0.000 0.458 383 D N 1.586 122.018 120.400 0.054 0.000 2.367 383 D HA 0.029 4.669 4.640 -0.001 0.000 0.207 383 D C 1.965 178.240 176.300 -0.041 0.000 1.034 383 D CA 0.456 54.462 54.000 0.009 0.000 0.861 383 D CB 0.047 40.830 40.800 -0.028 0.000 0.943 383 D HN 0.448 nan 8.370 nan 0.000 0.515 384 I N -1.795 118.750 120.570 -0.041 0.000 2.315 384 I HA -0.279 3.890 4.170 -0.001 0.000 0.251 384 I C 1.883 177.968 176.117 -0.053 0.000 1.125 384 I CA 1.349 62.595 61.300 -0.091 0.000 1.392 384 I CB -0.574 37.291 38.000 -0.224 0.000 1.065 384 I HN -0.253 nan 8.210 nan 0.000 0.424 385 F N 2.057 122.066 119.950 0.098 0.000 2.163 385 F HA -0.081 4.446 4.527 -0.001 0.000 0.297 385 F C 2.731 178.578 175.800 0.078 0.000 1.094 385 F CA 1.635 59.708 58.000 0.121 0.000 1.290 385 F CB -1.445 37.599 39.000 0.074 0.000 1.017 385 F HN 0.042 nan 8.300 nan 0.000 0.483 386 T N 0.143 114.813 114.554 0.194 0.000 2.622 386 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 386 T C 2.289 177.010 174.700 0.036 0.000 1.047 386 T CA 1.856 64.005 62.100 0.081 0.000 1.159 386 T CB -0.761 68.113 68.868 0.009 0.000 0.863 386 T HN 0.031 nan 8.240 nan 0.000 0.422 387 V N 1.356 121.232 119.914 -0.062 0.000 2.392 387 V HA -0.216 3.903 4.120 -0.001 0.000 0.249 387 V C 2.398 178.533 176.094 0.069 0.000 1.059 387 V CA 1.847 64.086 62.300 -0.102 0.000 1.051 387 V CB -0.859 30.777 31.823 -0.311 0.000 0.658 387 V HN 0.531 nan 8.190 nan 0.000 0.455 388 H N 1.211 120.292 119.070 0.018 0.000 2.319 388 H HA -0.167 4.388 4.556 -0.001 0.000 0.299 388 H C 2.024 177.389 175.328 0.063 0.000 1.092 388 H CA 2.185 58.273 56.048 0.067 0.000 1.302 388 H CB -0.380 29.469 29.762 0.145 0.000 1.373 388 H HN 0.442 nan 8.280 nan 0.000 0.497 389 D N -0.514 119.977 120.400 0.151 0.000 2.224 389 D HA -0.070 4.570 4.640 -0.001 0.000 0.205 389 D C 2.242 178.573 176.300 0.052 0.000 0.965 389 D CA 0.577 54.601 54.000 0.041 0.000 0.852 389 D CB -0.136 40.679 40.800 0.025 0.000 0.947 389 D HN 0.345 nan 8.370 nan 0.000 0.494 390 I N 0.153 120.761 120.570 0.064 0.000 2.500 390 I HA -0.039 4.131 4.170 -0.001 0.000 0.252 390 I C 1.175 177.325 176.117 0.056 0.000 1.142 390 I CA 0.571 61.900 61.300 0.049 0.000 1.451 390 I CB -0.011 38.008 38.000 0.032 0.000 1.093 390 I HN -0.088 nan 8.210 nan 0.000 0.430 391 L N 0.000 121.272 121.223 0.082 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.893 54.840 0.088 0.000 0.813 391 L CB 0.000 42.111 42.059 0.087 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502