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 3or9_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.337 176.300 0.062 0.000 1.140 8 M CA 0.000 55.322 55.300 0.037 0.000 0.988 8 M CB 0.000 32.616 32.600 0.026 0.000 1.302 9 L N 5.167 126.424 121.223 0.057 0.000 2.615 9 L HA -0.008 4.332 4.340 -0.000 0.000 0.271 9 L C 0.779 177.687 176.870 0.062 0.000 1.183 9 L CA 0.724 55.609 54.840 0.075 0.000 0.933 9 L CB 0.492 42.589 42.059 0.063 0.000 1.199 9 L HN 0.339 nan 8.230 nan 0.000 0.487 10 K N 4.024 124.465 120.400 0.068 0.000 2.353 10 K HA 0.322 4.642 4.320 -0.000 0.000 0.195 10 K C 0.694 177.307 176.600 0.022 0.000 1.031 10 K CA 0.178 56.483 56.287 0.030 0.000 1.079 10 K CB 0.215 32.717 32.500 0.003 0.000 0.857 10 K HN 0.628 nan 8.250 nan 0.000 0.535 11 A N 1.286 124.135 122.820 0.049 0.000 2.507 11 A HA 0.365 4.685 4.320 -0.000 0.000 0.235 11 A C 1.139 178.753 177.584 0.049 0.000 1.070 11 A CA 0.489 52.554 52.037 0.047 0.000 0.768 11 A CB 0.183 19.267 19.000 0.139 0.000 1.011 11 A HN 0.364 nan 8.150 nan 0.000 0.502 12 G N -0.626 108.196 108.800 0.037 0.000 2.765 12 G HA2 0.401 4.361 3.960 -0.000 0.000 0.218 12 G HA3 0.401 4.361 3.960 -0.000 0.000 0.218 12 G C -0.013 174.916 174.900 0.047 0.000 1.271 12 G CA 0.808 45.927 45.100 0.032 0.000 0.865 12 G HN 1.615 nan 8.290 nan 0.000 0.604 13 V N -0.141 119.790 119.914 0.028 0.000 2.595 13 V HA 0.534 4.654 4.120 -0.000 0.000 0.269 13 V C -0.866 175.177 176.094 -0.086 0.000 0.982 13 V CA -0.678 61.611 62.300 -0.019 0.000 0.873 13 V CB 0.367 32.162 31.823 -0.047 0.000 1.051 13 V HN 0.814 nan 8.190 nan 0.000 0.466 14 H N 2.911 121.850 119.070 -0.219 0.000 2.712 14 H HA 0.410 4.966 4.556 -0.000 0.000 0.226 14 H C 0.417 175.623 175.328 -0.203 0.000 1.422 14 H CA -0.803 55.068 56.048 -0.296 0.000 1.270 14 H CB 0.297 29.973 29.762 -0.143 0.000 1.891 14 H HN 0.419 nan 8.280 nan 0.000 0.518 15 F N 0.768 120.607 119.950 -0.186 0.000 2.250 15 F HA 0.253 4.780 4.527 -0.000 0.000 0.301 15 F C 1.191 176.854 175.800 -0.228 0.000 1.077 15 F CA 0.541 58.427 58.000 -0.190 0.000 1.348 15 F CB -0.806 38.168 39.000 -0.043 0.000 1.040 15 F HN 0.613 nan 8.300 nan 0.000 0.509 16 G N 1.124 109.969 108.800 0.074 0.000 3.439 16 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 16 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 16 G C -0.382 174.649 174.900 0.219 0.000 1.075 16 G CA -0.501 44.609 45.100 0.016 0.000 0.926 16 G HN 0.606 nan 8.290 nan 0.000 0.485 17 H N 1.122 120.344 119.070 0.253 0.000 2.174 17 H HA 0.494 5.050 4.556 -0.000 0.000 0.336 17 H C 1.210 176.639 175.328 0.169 0.000 1.810 17 H CA 0.869 57.055 56.048 0.230 0.000 1.416 17 H CB 0.033 29.887 29.762 0.153 0.000 1.688 17 H HN 0.899 nan 8.280 nan 0.000 0.576 18 Q N -1.127 118.844 119.800 0.285 0.000 3.135 18 Q HA -0.180 4.159 4.340 -0.000 0.000 0.048 18 Q C 0.580 176.732 176.000 0.253 0.000 1.656 18 Q CA 0.928 56.848 55.803 0.194 0.000 0.292 18 Q CB -0.500 28.309 28.738 0.119 0.000 0.586 18 Q HN 0.856 nan 8.270 nan 0.000 0.322 19 T N 1.052 115.769 114.554 0.272 0.000 3.207 19 T HA 0.137 4.487 4.350 -0.000 0.000 0.229 19 T C 1.224 175.997 174.700 0.122 0.000 0.999 19 T CA 0.847 63.018 62.100 0.119 0.000 1.386 19 T CB 0.325 69.225 68.868 0.053 0.000 1.130 19 T HN 0.394 nan 8.240 nan 0.000 0.435 20 R N 0.152 120.762 120.500 0.184 0.000 1.730 20 R HA 0.165 4.505 4.340 -0.000 0.000 0.133 20 R C 1.883 178.444 176.300 0.436 0.000 0.773 20 R CA 1.340 57.486 56.100 0.078 0.000 1.633 20 R CB -1.630 28.512 30.300 -0.263 0.000 0.594 20 R HN 0.685 nan 8.270 nan 0.000 0.666 21 Y N 0.165 120.638 120.300 0.288 0.000 2.573 21 Y HA -0.421 4.129 4.550 -0.000 0.000 0.468 21 Y C 0.842 176.908 175.900 0.277 0.000 0.973 21 Y CA 2.010 60.243 58.100 0.222 0.000 3.076 21 Y CB -1.833 36.730 38.460 0.172 0.000 0.974 21 Y HN 0.757 nan 8.280 nan 0.000 0.605 22 W N 2.361 123.865 121.300 0.341 0.000 3.725 22 W HA -0.267 4.393 4.660 -0.000 0.000 0.438 22 W C -0.344 176.262 176.519 0.145 0.000 1.815 22 W CA 0.276 57.763 57.345 0.236 0.000 0.580 22 W CB -1.404 28.260 29.460 0.341 0.000 2.873 22 W HN 0.728 nan 8.180 nan 0.000 0.641 23 N N 5.231 123.855 118.700 -0.126 0.000 2.394 23 N HA -0.023 4.717 4.740 -0.000 0.000 0.282 23 N C -0.983 174.236 175.510 -0.485 0.000 1.351 23 N CA 0.227 53.097 53.050 -0.300 0.000 0.936 23 N CB 0.627 39.044 38.487 -0.116 0.000 1.274 23 N HN 0.185 nan 8.380 nan 0.000 0.489 24 P HA -0.175 nan 4.420 nan 0.000 0.218 24 P C 0.618 177.779 177.300 -0.232 0.000 1.146 24 P CA 1.457 63.829 63.100 -1.214 0.000 0.820 24 P CB 0.159 31.332 31.700 -0.879 0.000 0.778 25 K N -1.718 118.595 120.400 -0.146 0.000 2.589 25 K HA -0.083 4.237 4.320 -0.000 0.000 0.195 25 K C 1.260 177.945 176.600 0.141 0.000 1.040 25 K CA 0.772 57.065 56.287 0.009 0.000 0.950 25 K CB -0.462 32.028 32.500 -0.016 0.000 0.781 25 K HN 0.173 nan 8.250 nan 0.000 0.486 26 M N 0.471 120.183 119.600 0.186 0.000 2.637 26 M HA 0.061 4.541 4.480 -0.000 0.000 0.286 26 M C 1.154 177.695 176.300 0.403 0.000 1.246 26 M CA 0.259 55.749 55.300 0.317 0.000 0.978 26 M CB 0.264 33.012 32.600 0.246 0.000 1.417 26 M HN -0.121 nan 8.290 nan 0.000 0.487 27 K N 0.613 121.232 120.400 0.365 0.000 2.021 27 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 27 K C -1.190 175.470 176.600 0.099 0.000 1.047 27 K CA 0.986 57.431 56.287 0.264 0.000 0.943 27 K CB -0.682 31.973 32.500 0.259 0.000 0.725 27 K HN 0.169 nan 8.250 nan 0.000 0.439 28 P HA -0.057 nan 4.420 nan 0.000 0.251 28 P C -0.445 176.458 177.300 -0.663 0.000 1.251 28 P CA 0.864 63.759 63.100 -0.342 0.000 0.763 28 P CB -0.208 31.204 31.700 -0.480 0.000 1.067 29 F N -1.731 118.252 119.950 0.054 0.000 2.815 29 F HA 0.394 4.921 4.527 -0.000 0.000 0.335 29 F C 0.536 176.363 175.800 0.045 0.000 1.179 29 F CA -0.353 57.677 58.000 0.050 0.000 1.204 29 F CB 0.531 39.559 39.000 0.048 0.000 1.050 29 F HN -0.178 nan 8.300 nan 0.000 0.510 30 I N -0.961 119.692 120.570 0.138 0.000 3.145 30 I HA 0.428 4.598 4.170 -0.000 0.000 0.313 30 I C -0.452 175.759 176.117 0.157 0.000 1.122 30 I CA -0.710 60.644 61.300 0.091 0.000 0.987 30 I CB 2.791 40.751 38.000 -0.068 0.000 1.236 30 I HN 0.094 nan 8.210 nan 0.000 0.453 31 F N 1.632 121.560 119.950 -0.037 0.000 2.288 31 F HA 0.400 4.927 4.527 -0.000 0.000 0.370 31 F C 0.601 176.390 175.800 -0.018 0.000 0.835 31 F CA 0.417 58.403 58.000 -0.023 0.000 1.004 31 F CB -0.178 38.820 39.000 -0.005 0.000 1.111 31 F HN 0.375 nan 8.300 nan 0.000 0.621 32 G N 1.070 109.892 108.800 0.036 0.000 2.651 32 G HA2 0.451 4.411 3.960 -0.000 0.000 0.260 32 G HA3 0.451 4.411 3.960 -0.000 0.000 0.260 32 G C -0.169 174.677 174.900 -0.090 0.000 1.216 32 G CA 0.051 45.108 45.100 -0.072 0.000 0.913 32 G HN 1.232 nan 8.290 nan 0.000 0.535 33 A N 0.107 122.861 122.820 -0.110 0.000 2.307 33 A HA 0.471 4.791 4.320 -0.000 0.000 0.227 33 A C -0.006 177.497 177.584 -0.135 0.000 2.319 33 A CA -0.376 51.588 52.037 -0.122 0.000 1.868 33 A CB -0.300 18.608 19.000 -0.154 0.000 0.663 33 A HN 0.693 nan 8.150 nan 0.000 0.871 34 R N 0.253 120.679 120.500 -0.124 0.000 2.837 34 R HA 0.570 4.910 4.340 -0.000 0.000 0.271 34 R C 0.020 176.242 176.300 -0.129 0.000 0.993 34 R CA -0.436 55.593 56.100 -0.118 0.000 0.931 34 R CB 0.788 31.027 30.300 -0.102 0.000 1.206 34 R HN 0.267 nan 8.270 nan 0.000 0.474 35 N N 2.093 120.726 118.700 -0.110 0.000 2.747 35 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 35 N C -1.199 174.248 175.510 -0.105 0.000 1.107 35 N CA 1.269 54.256 53.050 -0.105 0.000 0.707 35 N CB -0.394 38.013 38.487 -0.133 0.000 1.054 35 N HN 0.692 nan 8.380 nan 0.000 0.555 36 K N -2.515 117.818 120.400 -0.112 0.000 3.148 36 K HA -0.182 4.138 4.320 -0.000 0.000 0.267 36 K C -0.501 176.009 176.600 -0.150 0.000 0.996 36 K CA 1.162 57.376 56.287 -0.121 0.000 0.737 36 K CB -1.876 30.574 32.500 -0.082 0.000 1.308 36 K HN 0.562 nan 8.250 nan 0.000 0.470 37 V N 0.275 120.068 119.914 -0.202 0.000 3.022 37 V HA 0.262 4.382 4.120 -0.000 0.000 0.272 37 V C -0.803 175.165 176.094 -0.210 0.000 1.584 37 V CA -0.899 61.255 62.300 -0.242 0.000 0.974 37 V CB 1.633 33.396 31.823 -0.100 0.000 1.219 37 V HN 0.496 nan 8.190 nan 0.000 0.450 38 H N 5.676 124.693 119.070 -0.088 0.000 2.496 38 H HA 0.691 5.247 4.556 -0.000 0.000 0.342 38 H C -0.634 174.677 175.328 -0.028 0.000 1.170 38 H CA -1.089 54.900 56.048 -0.097 0.000 1.274 38 H CB 1.645 31.313 29.762 -0.156 0.000 1.538 38 H HN 0.540 nan 8.280 nan 0.000 0.542 39 I N 2.553 123.217 120.570 0.158 0.000 2.488 39 I HA 0.055 4.225 4.170 -0.000 0.000 0.299 39 I C 1.762 177.978 176.117 0.166 0.000 0.984 39 I CA -0.672 60.725 61.300 0.162 0.000 1.250 39 I CB 1.274 39.400 38.000 0.209 0.000 1.389 39 I HN 0.730 nan 8.210 nan 0.000 0.488 40 I N 2.360 123.001 120.570 0.120 0.000 2.528 40 I HA 0.012 4.182 4.170 -0.000 0.000 0.129 40 I C 0.643 176.842 176.117 0.137 0.000 1.009 40 I CA 0.554 61.914 61.300 0.100 0.000 1.319 40 I CB -0.171 37.846 38.000 0.029 0.000 1.133 40 I HN 0.760 nan 8.210 nan 0.000 0.441 41 N N -0.703 118.040 118.700 0.071 0.000 5.094 41 N HA 0.039 4.779 4.740 -0.000 0.000 0.159 41 N C -0.098 175.404 175.510 -0.013 0.000 1.016 41 N CA -0.380 52.664 53.050 -0.009 0.000 1.158 41 N CB 1.210 39.714 38.487 0.028 0.000 1.540 41 N HN 0.539 nan 8.380 nan 0.000 0.969 42 L N 4.192 125.365 121.223 -0.084 0.000 1.933 42 L HA -0.037 4.302 4.340 -0.000 0.000 0.220 42 L C 1.195 178.065 176.870 -0.001 0.000 1.078 42 L CA 2.114 56.944 54.840 -0.017 0.000 0.773 42 L CB -0.718 41.303 42.059 -0.063 0.000 0.890 42 L HN 0.700 nan 8.230 nan 0.000 0.434 43 E N -0.979 119.185 120.200 -0.061 0.000 2.382 43 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 43 E C 0.845 177.435 176.600 -0.017 0.000 1.125 43 E CA 0.098 56.474 56.400 -0.039 0.000 0.929 43 E CB 0.058 29.719 29.700 -0.064 0.000 1.053 43 E HN 0.321 nan 8.360 nan 0.000 0.475 44 K N -1.408 119.006 120.400 0.023 0.000 2.558 44 K HA 0.119 4.438 4.320 -0.000 0.000 0.215 44 K C 1.246 177.930 176.600 0.140 0.000 1.298 44 K CA 0.370 56.697 56.287 0.067 0.000 1.008 44 K CB 0.536 33.074 32.500 0.064 0.000 1.073 44 K HN -0.081 nan 8.250 nan 0.000 0.606 45 T N -0.492 114.146 114.554 0.139 0.000 2.901 45 T HA 0.026 4.376 4.350 -0.000 0.000 0.252 45 T C 1.552 176.373 174.700 0.203 0.000 1.035 45 T CA 1.195 63.413 62.100 0.196 0.000 1.142 45 T CB 0.072 69.089 68.868 0.248 0.000 0.869 45 T HN -0.113 nan 8.240 nan 0.000 0.442 46 V N 2.323 122.319 119.914 0.135 0.000 2.273 46 V HA -0.034 4.086 4.120 -0.000 0.000 0.242 46 V C -0.761 174.994 176.094 -0.565 0.000 1.035 46 V CA 1.401 63.716 62.300 0.025 0.000 1.013 46 V CB -1.410 30.479 31.823 0.110 0.000 0.652 46 V HN 0.301 nan 8.190 nan 0.000 0.452 47 P HA -0.177 nan 4.420 nan 0.000 0.219 47 P C 1.767 178.896 177.300 -0.285 0.000 1.146 47 P CA 1.337 64.245 63.100 -0.320 0.000 0.808 47 P CB -0.119 31.503 31.700 -0.132 0.000 0.779 48 M N -0.289 119.230 119.600 -0.135 0.000 2.108 48 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 48 M C 1.482 177.830 176.300 0.080 0.000 1.066 48 M CA 1.878 57.201 55.300 0.039 0.000 1.107 48 M CB -1.170 31.521 32.600 0.153 0.000 1.356 48 M HN -0.017 nan 8.290 nan 0.000 0.406 49 F N -1.219 118.829 119.950 0.163 0.000 2.802 49 F HA 0.184 4.711 4.527 -0.000 0.000 0.300 49 F C 1.610 177.485 175.800 0.125 0.000 1.168 49 F CA 0.165 58.274 58.000 0.183 0.000 1.433 49 F CB -1.866 37.318 39.000 0.306 0.000 1.115 49 F HN 0.212 nan 8.300 nan 0.000 0.582 50 N N 2.151 120.780 118.700 -0.120 0.000 2.006 50 N HA -0.299 4.441 4.740 -0.000 0.000 0.196 50 N C 1.958 177.511 175.510 0.073 0.000 1.057 50 N CA 2.129 55.160 53.050 -0.031 0.000 0.853 50 N CB -0.603 37.812 38.487 -0.120 0.000 1.051 50 N HN 0.628 nan 8.380 nan 0.000 0.423 51 E N 0.107 120.348 120.200 0.068 0.000 2.169 51 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 51 E C 1.629 178.206 176.600 -0.039 0.000 1.016 51 E CA 1.396 57.842 56.400 0.076 0.000 0.817 51 E CB -0.149 29.663 29.700 0.186 0.000 0.736 51 E HN 0.467 nan 8.360 nan 0.000 0.462 52 A N 1.130 123.976 122.820 0.043 0.000 1.839 52 A HA -0.145 4.175 4.320 -0.000 0.000 0.213 52 A C 1.968 179.530 177.584 -0.036 0.000 1.274 52 A CA 1.100 53.136 52.037 -0.001 0.000 0.608 52 A CB -0.972 18.208 19.000 0.300 0.000 0.920 52 A HN 0.314 nan 8.150 nan 0.000 0.465 53 L N -0.533 120.744 121.223 0.090 0.000 2.386 53 L HA -0.295 4.044 4.340 -0.000 0.000 0.220 53 L C 2.718 179.554 176.870 -0.056 0.000 1.115 53 L CA 1.961 56.789 54.840 -0.020 0.000 0.780 53 L CB -1.907 40.181 42.059 0.048 0.000 0.902 53 L HN 0.598 nan 8.230 nan 0.000 0.442 54 A N -0.475 122.330 122.820 -0.024 0.000 1.844 54 A HA -0.076 4.244 4.320 -0.000 0.000 0.212 54 A C 2.009 179.564 177.584 -0.048 0.000 1.221 54 A CA 0.559 52.580 52.037 -0.027 0.000 0.607 54 A CB -0.251 18.749 19.000 0.001 0.000 0.878 54 A HN 0.307 nan 8.150 nan 0.000 0.451 55 E N 0.376 120.537 120.200 -0.064 0.000 2.478 55 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 55 E C 1.705 178.303 176.600 -0.003 0.000 1.046 55 E CA 0.129 56.515 56.400 -0.024 0.000 0.870 55 E CB -0.115 29.569 29.700 -0.027 0.000 0.818 55 E HN 0.526 nan 8.360 nan 0.000 0.527 56 L N 0.680 121.822 121.223 -0.135 0.000 2.049 56 L HA 0.033 4.373 4.340 -0.000 0.000 0.203 56 L C 0.580 177.327 176.870 -0.206 0.000 1.074 56 L CA 1.392 56.024 54.840 -0.347 0.000 0.749 56 L CB -0.629 41.081 42.059 -0.581 0.000 0.907 56 L HN -0.058 nan 8.230 nan 0.000 0.439 57 N N 0.612 119.225 118.700 -0.146 0.000 2.663 57 N HA 0.021 4.761 4.740 -0.000 0.000 0.250 57 N C 0.737 176.215 175.510 -0.053 0.000 1.129 57 N CA -0.007 52.984 53.050 -0.099 0.000 0.995 57 N CB 0.153 38.586 38.487 -0.090 0.000 1.324 57 N HN 0.237 nan 8.380 nan 0.000 0.512 58 K N 2.668 123.047 120.400 -0.036 0.000 1.429 58 K HA -0.072 4.248 4.320 -0.000 0.000 0.089 58 K C 1.062 177.666 176.600 0.008 0.000 2.304 58 K CA 0.361 56.643 56.287 -0.008 0.000 1.024 58 K CB -0.611 31.891 32.500 0.004 0.000 2.538 58 K HN 0.381 nan 8.250 nan 0.000 0.354 59 I N 0.258 120.835 120.570 0.012 0.000 2.315 59 I HA 0.133 4.303 4.170 -0.000 0.000 0.248 59 I C 2.130 178.255 176.117 0.013 0.000 1.117 59 I CA 1.848 63.167 61.300 0.031 0.000 1.404 59 I CB -0.623 37.413 38.000 0.060 0.000 1.071 59 I HN 0.086 nan 8.210 nan 0.000 0.419 60 A N 0.622 123.435 122.820 -0.011 0.000 1.969 60 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 60 A C 2.405 179.983 177.584 -0.009 0.000 1.169 60 A CA 1.922 53.950 52.037 -0.015 0.000 0.635 60 A CB -1.022 17.956 19.000 -0.037 0.000 0.810 60 A HN 0.530 nan 8.150 nan 0.000 0.445 61 S N -0.199 115.496 115.700 -0.009 0.000 2.355 61 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 61 S C 1.599 176.201 174.600 0.003 0.000 1.031 61 S CA 0.980 59.176 58.200 -0.006 0.000 0.993 61 S CB -0.258 62.938 63.200 -0.006 0.000 0.859 61 S HN 0.590 nan 8.310 nan 0.000 0.453 62 R N 1.743 122.249 120.500 0.010 0.000 2.849 62 R HA 0.111 4.451 4.340 -0.000 0.000 0.238 62 R C -0.332 175.978 176.300 0.016 0.000 1.403 62 R CA -0.037 56.071 56.100 0.014 0.000 1.303 62 R CB -0.236 30.076 30.300 0.019 0.000 1.191 62 R HN 0.092 nan 8.270 nan 0.000 0.533 63 K N 0.791 121.199 120.400 0.012 0.000 6.244 63 K HA -0.166 4.154 4.320 -0.000 0.000 0.672 63 K C -1.159 175.457 176.600 0.026 0.000 1.917 63 K CA 1.155 57.452 56.287 0.016 0.000 1.561 63 K CB -0.943 31.567 32.500 0.017 0.000 1.816 63 K HN 0.570 nan 8.250 nan 0.000 0.310 64 G N 3.176 111.994 108.800 0.030 0.000 2.720 64 G HA2 0.539 4.499 3.960 -0.000 0.000 0.295 64 G HA3 0.539 4.499 3.960 -0.000 0.000 0.295 64 G C -1.179 173.760 174.900 0.066 0.000 1.437 64 G CA -0.919 44.209 45.100 0.047 0.000 0.886 64 G HN 0.340 nan 8.290 nan 0.000 0.509 65 K N 0.160 120.624 120.400 0.108 0.000 2.102 65 K HA 0.609 4.929 4.320 -0.000 0.000 0.244 65 K C 0.618 177.297 176.600 0.132 0.000 1.021 65 K CA -0.637 55.759 56.287 0.182 0.000 0.913 65 K CB 1.276 33.956 32.500 0.300 0.000 1.062 65 K HN 0.250 nan 8.250 nan 0.000 0.485 66 I N -0.307 120.357 120.570 0.156 0.000 3.674 66 I HA 0.223 4.393 4.170 -0.000 0.000 0.248 66 I C -0.020 176.137 176.117 0.067 0.000 1.134 66 I CA -0.006 61.310 61.300 0.026 0.000 1.519 66 I CB -0.055 37.848 38.000 -0.161 0.000 1.598 66 I HN 0.526 nan 8.210 nan 0.000 0.442 67 L N 2.039 123.369 121.223 0.179 0.000 2.431 67 L HA -0.229 4.111 4.340 -0.000 0.000 0.621 67 L C -1.664 175.318 176.870 0.187 0.000 1.001 67 L CA -0.145 54.874 54.840 0.298 0.000 1.325 67 L CB -0.623 41.599 42.059 0.271 0.000 1.972 67 L HN 0.088 nan 8.230 nan 0.000 0.953 68 F N 4.991 125.148 119.950 0.345 0.000 2.335 68 F HA 0.405 4.932 4.527 -0.000 0.000 0.365 68 F C 0.678 176.669 175.800 0.319 0.000 1.122 68 F CA -0.722 57.516 58.000 0.396 0.000 1.151 68 F CB 1.110 40.315 39.000 0.341 0.000 1.282 68 F HN 0.051 nan 8.300 nan 0.000 0.513 69 V N 3.094 123.240 119.914 0.387 0.000 2.389 69 V HA 0.622 4.742 4.120 -0.000 0.000 0.264 69 V C 0.463 176.692 176.094 0.225 0.000 1.049 69 V CA -0.509 61.969 62.300 0.297 0.000 0.932 69 V CB 0.762 32.771 31.823 0.310 0.000 1.011 69 V HN 0.877 nan 8.190 nan 0.000 0.475 70 G N 2.931 111.842 108.800 0.186 0.000 2.738 70 G HA2 0.516 4.476 3.960 -0.000 0.000 0.281 70 G HA3 0.516 4.476 3.960 -0.000 0.000 0.281 70 G C -0.238 174.687 174.900 0.042 0.000 1.527 70 G CA -0.226 44.941 45.100 0.112 0.000 1.132 70 G HN 0.564 nan 8.290 nan 0.000 0.569 71 T N 1.291 115.869 114.554 0.040 0.000 4.030 71 T HA 0.387 4.737 4.350 -0.000 0.000 0.282 71 T C 0.366 175.022 174.700 -0.074 0.000 1.102 71 T CA 0.007 62.115 62.100 0.014 0.000 1.138 71 T CB -0.102 68.870 68.868 0.172 0.000 2.308 71 T HN 1.058 nan 8.240 nan 0.000 0.456 72 K N 1.051 121.423 120.400 -0.047 0.000 5.510 72 K HA -0.233 4.087 4.320 -0.000 0.000 0.595 72 K C -0.620 175.930 176.600 -0.083 0.000 1.631 72 K CA 0.225 56.462 56.287 -0.083 0.000 1.368 72 K CB -0.580 31.790 32.500 -0.218 0.000 1.839 72 K HN 0.429 nan 8.250 nan 0.000 0.296 73 R N 3.256 123.730 120.500 -0.043 0.000 3.491 73 R HA 0.128 4.468 4.340 -0.000 0.000 0.186 73 R C 0.392 176.679 176.300 -0.022 0.000 1.737 73 R CA 1.076 57.152 56.100 -0.040 0.000 1.218 73 R CB -0.540 29.785 30.300 0.042 0.000 1.301 73 R HN 0.744 nan 8.270 nan 0.000 0.703 74 A N 1.289 124.083 122.820 -0.042 0.000 2.503 74 A HA 0.482 4.801 4.320 -0.000 0.000 0.208 74 A C 0.206 177.775 177.584 -0.026 0.000 2.086 74 A CA -0.021 52.002 52.037 -0.024 0.000 1.519 74 A CB -0.203 18.783 19.000 -0.023 0.000 0.877 74 A HN 0.663 nan 8.150 nan 0.000 0.589 75 A N -0.432 122.368 122.820 -0.034 0.000 2.319 75 A HA 0.376 4.696 4.320 -0.000 0.000 0.223 75 A C 1.283 178.853 177.584 -0.023 0.000 2.870 75 A CA 1.111 53.138 52.037 -0.017 0.000 1.703 75 A CB -1.330 17.665 19.000 -0.009 0.000 0.223 75 A HN 1.511 nan 8.150 nan 0.000 0.656 76 S N 0.923 116.588 115.700 -0.058 0.000 2.336 76 S HA -0.154 4.315 4.470 -0.000 0.000 0.216 76 S C 1.618 176.218 174.600 -0.000 0.000 1.032 76 S CA 1.303 59.445 58.200 -0.095 0.000 0.973 76 S CB -0.585 62.446 63.200 -0.282 0.000 0.888 76 S HN 0.842 nan 8.310 nan 0.000 0.455 77 E N 1.591 121.807 120.200 0.026 0.000 2.427 77 E HA 0.238 4.588 4.350 -0.000 0.000 0.196 77 E C 1.700 178.330 176.600 0.050 0.000 1.028 77 E CA 0.548 56.995 56.400 0.078 0.000 0.864 77 E CB -0.336 29.410 29.700 0.078 0.000 0.813 77 E HN 0.627 nan 8.360 nan 0.000 0.514 78 A N 0.876 123.712 122.820 0.028 0.000 2.239 78 A HA 0.067 4.387 4.320 -0.000 0.000 0.209 78 A C 1.918 179.511 177.584 0.016 0.000 1.171 78 A CA 0.635 52.679 52.037 0.013 0.000 0.768 78 A CB 0.025 19.031 19.000 0.010 0.000 0.790 78 A HN 0.224 nan 8.150 nan 0.000 0.478 79 V N -1.029 118.916 119.914 0.051 0.000 3.455 79 V HA 0.094 4.214 4.120 -0.000 0.000 0.250 79 V C 1.165 177.328 176.094 0.114 0.000 1.230 79 V CA 0.529 62.873 62.300 0.074 0.000 1.105 79 V CB -0.216 31.693 31.823 0.143 0.000 0.850 79 V HN 0.472 nan 8.190 nan 0.000 0.461 80 K N 2.159 122.679 120.400 0.200 0.000 2.083 80 K HA 0.114 4.434 4.320 -0.000 0.000 0.246 80 K C -0.253 176.335 176.600 -0.019 0.000 1.160 80 K CA 0.340 56.740 56.287 0.188 0.000 1.060 80 K CB -0.273 32.424 32.500 0.328 0.000 1.417 80 K HN 0.726 nan 8.250 nan 0.000 0.329 81 D N 1.434 121.759 120.400 -0.125 0.000 4.269 81 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 81 D C 0.365 176.542 176.300 -0.205 0.000 1.635 81 D CA -0.375 53.538 54.000 -0.144 0.000 1.197 81 D CB -0.252 40.470 40.800 -0.129 0.000 1.592 81 D HN 0.042 nan 8.370 nan 0.000 0.558 82 A N -0.355 122.331 122.820 -0.224 0.000 2.259 82 A HA 0.590 4.910 4.320 -0.000 0.000 0.208 82 A C 1.618 178.988 177.584 -0.358 0.000 1.201 82 A CA 1.027 52.919 52.037 -0.243 0.000 0.824 82 A CB -0.965 17.916 19.000 -0.200 0.000 0.838 82 A HN 0.526 nan 8.150 nan 0.000 0.485 83 A N -0.834 121.692 122.820 -0.491 0.000 2.030 83 A HA 0.272 4.591 4.320 -0.000 0.000 0.215 83 A C 1.172 178.507 177.584 -0.414 0.000 1.164 83 A CA 0.459 52.035 52.037 -0.768 0.000 0.697 83 A CB -0.203 18.133 19.000 -1.107 0.000 0.827 83 A HN 0.668 nan 8.150 nan 0.000 0.457 84 L N 1.504 122.500 121.223 -0.379 0.000 2.727 84 L HA 0.283 4.623 4.340 -0.000 0.000 0.237 84 L C 0.954 177.646 176.870 -0.297 0.000 1.370 84 L CA 0.794 55.386 54.840 -0.413 0.000 1.248 84 L CB -0.614 41.174 42.059 -0.453 0.000 1.556 84 L HN 0.359 nan 8.230 nan 0.000 0.420 85 S N -1.649 113.889 115.700 -0.269 0.000 3.608 85 S HA 0.198 4.668 4.470 -0.000 0.000 0.234 85 S C 1.033 175.516 174.600 -0.195 0.000 1.077 85 S CA 0.358 58.433 58.200 -0.207 0.000 0.827 85 S CB -0.324 62.766 63.200 -0.183 0.000 0.964 85 S HN 0.476 nan 8.310 nan 0.000 0.547 86 C N 3.335 122.520 119.300 -0.191 0.000 1.506 86 C HA 0.536 4.996 4.460 -0.000 0.000 0.237 86 C C 1.699 176.538 174.990 -0.252 0.000 3.028 86 C CA 0.312 59.228 59.018 -0.170 0.000 1.867 86 C CB -0.464 27.208 27.740 -0.114 0.000 2.380 86 C HN 0.741 nan 8.230 nan 0.000 0.273 87 D N 0.604 120.881 120.400 -0.205 0.000 2.336 87 D HA -0.016 4.623 4.640 -0.000 0.000 0.229 87 D C -0.047 176.033 176.300 -0.367 0.000 1.061 87 D CA 0.231 54.073 54.000 -0.263 0.000 0.875 87 D CB -0.424 40.333 40.800 -0.071 0.000 0.904 87 D HN 0.751 nan 8.370 nan 0.000 0.525 88 Q N 0.053 119.685 119.800 -0.280 0.000 2.243 88 Q HA 0.527 4.867 4.340 -0.000 0.000 0.252 88 Q C -0.887 175.009 176.000 -0.173 0.000 0.909 88 Q CA -0.456 55.306 55.803 -0.068 0.000 0.922 88 Q CB 0.805 29.676 28.738 0.221 0.000 1.215 88 Q HN 0.001 nan 8.270 nan 0.000 0.427 89 F N 1.609 121.719 119.950 0.267 0.000 2.525 89 F HA 0.723 5.250 4.527 -0.000 0.000 0.346 89 F C -0.112 176.002 175.800 0.522 0.000 1.072 89 F CA -1.006 57.177 58.000 0.304 0.000 1.033 89 F CB 1.190 40.333 39.000 0.239 0.000 1.324 89 F HN 0.653 nan 8.300 nan 0.000 0.491 90 F N -1.319 118.886 119.950 0.427 0.000 2.631 90 F HA 0.839 5.366 4.527 -0.000 0.000 0.308 90 F C -2.179 173.759 175.800 0.231 0.000 1.097 90 F CA -1.293 56.902 58.000 0.325 0.000 0.952 90 F CB 1.750 40.878 39.000 0.214 0.000 1.307 90 F HN 0.137 nan 8.300 nan 0.000 0.450 91 V N 2.923 122.800 119.914 -0.063 0.000 2.567 91 V HA 0.238 4.358 4.120 -0.000 0.000 0.298 91 V C -0.679 175.286 176.094 -0.215 0.000 1.047 91 V CA -0.743 61.383 62.300 -0.291 0.000 0.880 91 V CB 1.483 33.241 31.823 -0.109 0.000 1.009 91 V HN 0.863 nan 8.190 nan 0.000 0.429 92 N N 2.336 120.824 118.700 -0.353 0.000 2.234 92 N HA 0.196 4.936 4.740 -0.000 0.000 0.227 92 N C -0.111 175.152 175.510 -0.411 0.000 1.151 92 N CA -0.116 52.775 53.050 -0.264 0.000 0.865 92 N CB 0.280 38.623 38.487 -0.241 0.000 1.066 92 N HN 0.776 nan 8.380 nan 0.000 0.515 93 H N -1.022 118.003 119.070 -0.075 0.000 2.942 93 H HA 0.475 5.031 4.556 -0.000 0.000 0.316 93 H C -0.693 174.652 175.328 0.029 0.000 1.323 93 H CA -0.943 55.096 56.048 -0.015 0.000 1.144 93 H CB 0.835 30.573 29.762 -0.039 0.000 1.866 93 H HN -0.204 nan 8.280 nan 0.000 0.545 94 R N 0.408 121.037 120.500 0.215 0.000 2.500 94 R HA -0.127 4.212 4.340 -0.000 0.000 0.281 94 R C -0.873 175.531 176.300 0.173 0.000 0.953 94 R CA 0.247 56.457 56.100 0.184 0.000 1.108 94 R CB -0.146 30.240 30.300 0.143 0.000 0.901 94 R HN 0.566 nan 8.270 nan 0.000 0.410 95 W N 7.049 128.385 121.300 0.061 0.000 1.828 95 W HA 0.179 4.839 4.660 -0.000 0.000 0.470 95 W C -0.204 176.339 176.519 0.040 0.000 0.786 95 W CA -0.660 56.715 57.345 0.050 0.000 1.816 95 W CB 0.051 29.541 29.460 0.049 0.000 1.798 95 W HN 0.460 nan 8.180 nan 0.000 0.252 96 L N 5.737 126.991 121.223 0.052 0.000 2.894 96 L HA -0.053 4.287 4.340 -0.000 0.000 0.286 96 L C 1.511 178.525 176.870 0.240 0.000 1.077 96 L CA 0.170 55.053 54.840 0.071 0.000 1.070 96 L CB -1.078 40.939 42.059 -0.070 0.000 1.470 96 L HN 0.434 nan 8.230 nan 0.000 0.452 97 G N 2.232 111.294 108.800 0.438 0.000 2.224 97 G HA2 0.293 4.253 3.960 -0.000 0.000 0.239 97 G HA3 0.293 4.253 3.960 -0.000 0.000 0.239 97 G C 1.070 176.228 174.900 0.430 0.000 1.240 97 G CA 0.241 45.669 45.100 0.546 0.000 0.896 97 G HN 1.114 nan 8.290 nan 0.000 0.496 98 G N 2.206 111.365 108.800 0.598 0.000 2.194 98 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 98 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 98 G C 1.292 176.368 174.900 0.294 0.000 0.987 98 G CA 0.973 46.278 45.100 0.342 0.000 0.635 98 G HN 1.581 nan 8.290 nan 0.000 0.520 99 M N -0.575 119.123 119.600 0.164 0.000 2.632 99 M HA 0.379 4.859 4.480 -0.000 0.000 0.256 99 M C 1.632 178.016 176.300 0.140 0.000 1.080 99 M CA 1.334 56.580 55.300 -0.089 0.000 1.084 99 M CB -0.123 32.128 32.600 -0.582 0.000 1.439 99 M HN 0.200 nan 8.290 nan 0.000 0.509 100 L N -0.294 121.188 121.223 0.432 0.000 2.630 100 L HA 0.122 4.462 4.340 -0.000 0.000 0.180 100 L C 2.423 179.462 176.870 0.282 0.000 1.221 100 L CA 1.701 56.760 54.840 0.366 0.000 0.853 100 L CB -0.977 41.353 42.059 0.451 0.000 1.172 100 L HN 0.343 nan 8.230 nan 0.000 0.508 101 T N -0.144 114.565 114.554 0.257 0.000 2.881 101 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 101 T C 1.100 175.904 174.700 0.174 0.000 1.068 101 T CA 1.179 63.382 62.100 0.172 0.000 1.131 101 T CB -0.326 68.615 68.868 0.122 0.000 0.871 101 T HN 0.252 nan 8.240 nan 0.000 0.479 102 N N -0.218 118.598 118.700 0.194 0.000 2.839 102 N HA 0.132 4.872 4.740 -0.000 0.000 0.314 102 N C 0.282 175.894 175.510 0.170 0.000 1.449 102 N CA -0.414 52.725 53.050 0.148 0.000 1.050 102 N CB 0.046 38.596 38.487 0.105 0.000 1.364 102 N HN 0.453 nan 8.380 nan 0.000 0.512 103 W N 1.322 122.639 121.300 0.028 0.000 2.409 103 W HA -0.011 4.649 4.660 -0.000 0.000 0.299 103 W C 2.008 178.525 176.519 -0.004 0.000 1.203 103 W CA 1.042 58.390 57.345 0.004 0.000 1.298 103 W CB 0.097 29.560 29.460 0.005 0.000 1.127 103 W HN 0.099 nan 8.180 nan 0.000 0.528 104 K N -0.477 119.956 120.400 0.055 0.000 2.589 104 K HA -0.109 4.210 4.320 -0.000 0.000 0.195 104 K C 0.590 177.088 176.600 -0.170 0.000 1.040 104 K CA 1.618 57.836 56.287 -0.115 0.000 0.950 104 K CB -0.164 32.347 32.500 0.018 0.000 0.781 104 K HN 0.036 nan 8.250 nan 0.000 0.486 105 T N -1.085 113.383 114.554 -0.143 0.000 3.170 105 T HA 0.147 4.497 4.350 -0.000 0.000 0.288 105 T C 0.400 175.015 174.700 -0.141 0.000 0.992 105 T CA -0.279 61.751 62.100 -0.118 0.000 0.909 105 T CB 0.967 69.808 68.868 -0.045 0.000 1.133 105 T HN -0.039 nan 8.240 nan 0.000 0.530 106 V N 0.157 119.933 119.914 -0.230 0.000 3.480 106 V HA 0.242 4.362 4.120 -0.000 0.000 0.263 106 V C 2.223 178.114 176.094 -0.338 0.000 1.442 106 V CA -0.039 62.135 62.300 -0.210 0.000 1.053 106 V CB 0.237 31.993 31.823 -0.112 0.000 0.846 106 V HN 0.213 nan 8.190 nan 0.000 0.440 107 R N 1.864 121.968 120.500 -0.659 0.000 2.096 107 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 107 R C 2.172 178.251 176.300 -0.368 0.000 1.139 107 R CA 2.334 57.989 56.100 -0.741 0.000 0.952 107 R CB -0.127 29.440 30.300 -1.221 0.000 0.854 107 R HN 0.649 nan 8.270 nan 0.000 0.436 108 Q N -0.127 119.494 119.800 -0.298 0.000 2.444 108 Q HA 0.041 4.381 4.340 -0.000 0.000 0.206 108 Q C 0.880 176.802 176.000 -0.131 0.000 0.948 108 Q CA 0.909 56.603 55.803 -0.181 0.000 0.946 108 Q CB 0.641 29.290 28.738 -0.149 0.000 1.027 108 Q HN 0.257 nan 8.270 nan 0.000 0.513 109 S N 0.445 116.061 115.700 -0.140 0.000 2.425 109 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 109 S C 1.716 176.267 174.600 -0.081 0.000 1.024 109 S CA 0.313 58.455 58.200 -0.097 0.000 0.951 109 S CB 0.014 63.157 63.200 -0.094 0.000 0.796 109 S HN 0.200 nan 8.310 nan 0.000 0.498 110 I N 2.231 122.743 120.570 -0.096 0.000 2.202 110 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 110 I C 2.286 178.372 176.117 -0.050 0.000 1.091 110 I CA 1.193 62.456 61.300 -0.061 0.000 1.368 110 I CB -0.419 37.547 38.000 -0.057 0.000 1.058 110 I HN 0.150 nan 8.210 nan 0.000 0.410 111 K N 0.356 120.712 120.400 -0.072 0.000 2.189 111 K HA -0.289 4.030 4.320 -0.000 0.000 0.207 111 K C 2.374 178.951 176.600 -0.039 0.000 1.046 111 K CA 1.806 58.059 56.287 -0.056 0.000 0.928 111 K CB -0.104 32.353 32.500 -0.072 0.000 0.720 111 K HN 0.159 nan 8.250 nan 0.000 0.458 112 R N 0.036 120.511 120.500 -0.041 0.000 2.119 112 R HA -0.064 4.276 4.340 -0.000 0.000 0.222 112 R C 2.241 178.530 176.300 -0.018 0.000 1.088 112 R CA 0.587 56.670 56.100 -0.029 0.000 0.984 112 R CB -0.138 30.144 30.300 -0.030 0.000 0.884 112 R HN 0.156 nan 8.270 nan 0.000 0.447 113 L N 1.601 122.814 121.223 -0.017 0.000 2.012 113 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 113 L C 1.611 178.481 176.870 0.001 0.000 1.073 113 L CA 1.894 56.732 54.840 -0.003 0.000 0.748 113 L CB -0.439 41.623 42.059 0.004 0.000 0.891 113 L HN 0.070 nan 8.230 nan 0.000 0.431 114 K N -0.508 119.890 120.400 -0.003 0.000 1.991 114 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 114 K C 1.734 178.328 176.600 -0.011 0.000 1.049 114 K CA 2.013 58.298 56.287 -0.002 0.000 0.932 114 K CB -0.409 32.089 32.500 -0.004 0.000 0.717 114 K HN 0.319 nan 8.250 nan 0.000 0.441 115 D N 0.031 120.421 120.400 -0.015 0.000 2.389 115 D HA -0.110 4.530 4.640 -0.000 0.000 0.221 115 D C 1.112 177.402 176.300 -0.016 0.000 0.974 115 D CA 0.554 54.543 54.000 -0.018 0.000 0.923 115 D CB 0.234 41.023 40.800 -0.018 0.000 0.892 115 D HN -0.007 nan 8.370 nan 0.000 0.518 116 L N -0.262 120.955 121.223 -0.010 0.000 2.575 116 L HA 0.136 4.476 4.340 -0.000 0.000 0.228 116 L C 1.713 178.581 176.870 -0.003 0.000 1.075 116 L CA 0.913 55.752 54.840 -0.003 0.000 0.867 116 L CB -0.122 41.940 42.059 0.004 0.000 1.097 116 L HN 0.072 nan 8.230 nan 0.000 0.485 117 E N -2.011 118.186 120.200 -0.006 0.000 2.251 117 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 117 E C 0.821 177.404 176.600 -0.029 0.000 0.964 117 E CA 0.460 56.855 56.400 -0.008 0.000 0.868 117 E CB -0.584 29.120 29.700 0.007 0.000 0.828 117 E HN 0.026 nan 8.360 nan 0.000 0.481 118 T N 1.572 116.108 114.554 -0.030 0.000 4.320 118 T HA 0.101 4.451 4.350 -0.000 0.000 0.221 118 T C 0.347 175.005 174.700 -0.071 0.000 0.896 118 T CA 0.363 62.436 62.100 -0.045 0.000 0.928 118 T CB -0.282 68.568 68.868 -0.031 0.000 1.369 118 T HN 0.263 nan 8.240 nan 0.000 0.836 119 Q N -0.601 119.138 119.800 -0.101 0.000 1.234 119 Q HA -0.082 4.258 4.340 -0.000 0.000 0.120 119 Q C 1.496 177.394 176.000 -0.169 0.000 0.651 119 Q CA 0.524 56.239 55.803 -0.147 0.000 0.586 119 Q CB -0.895 27.797 28.738 -0.075 0.000 1.027 119 Q HN 0.386 nan 8.270 nan 0.000 0.318 120 S N 1.255 116.900 115.700 -0.090 0.000 2.389 120 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 120 S C 1.312 175.898 174.600 -0.023 0.000 1.048 120 S CA 2.447 60.634 58.200 -0.022 0.000 1.117 120 S CB 0.028 63.224 63.200 -0.005 0.000 1.020 120 S HN 0.628 nan 8.310 nan 0.000 0.430 121 Q N 0.299 120.001 119.800 -0.164 0.000 2.165 121 Q HA 0.355 4.694 4.340 -0.000 0.000 0.245 121 Q C -1.289 174.212 176.000 -0.831 0.000 0.841 121 Q CA -0.270 55.386 55.803 -0.244 0.000 1.078 121 Q CB -0.092 28.678 28.738 0.052 0.000 1.169 121 Q HN 0.350 nan 8.270 nan 0.000 0.475 122 D N 0.165 119.993 120.400 -0.953 0.000 2.350 122 D HA 0.596 5.235 4.640 -0.000 0.000 0.238 122 D C 0.806 176.647 176.300 -0.764 0.000 0.989 122 D CA 0.626 54.207 54.000 -0.699 0.000 0.921 122 D CB 1.311 41.917 40.800 -0.323 0.000 1.297 122 D HN 0.175 nan 8.370 nan 0.000 0.490 123 G N 0.761 109.342 108.800 -0.365 0.000 2.684 123 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.332 123 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.332 123 G C 0.150 175.063 174.900 0.022 0.000 1.306 123 G CA 0.942 45.963 45.100 -0.132 0.000 1.002 123 G HN 0.861 nan 8.290 nan 0.000 0.545 124 T N -0.859 113.740 114.554 0.076 0.000 2.853 124 T HA 0.506 4.856 4.350 -0.000 0.000 0.298 124 T C 0.578 175.503 174.700 0.375 0.000 0.978 124 T CA 1.001 63.226 62.100 0.208 0.000 1.152 124 T CB 0.270 69.200 68.868 0.103 0.000 0.914 124 T HN 1.780 nan 8.240 nan 0.000 0.539 125 F N -1.135 118.814 119.950 -0.001 0.000 3.267 125 F HA 0.276 4.803 4.527 -0.000 0.000 0.401 125 F C -0.389 175.410 175.800 -0.001 0.000 1.112 125 F CA -0.849 57.150 58.000 -0.001 0.000 0.798 125 F CB 0.400 39.400 39.000 -0.000 0.000 1.721 125 F HN 0.457 nan 8.300 nan 0.000 0.489 126 D N 1.652 121.897 120.400 -0.259 0.000 2.760 126 D HA 0.249 4.889 4.640 -0.000 0.000 0.314 126 D C -0.124 176.093 176.300 -0.139 0.000 1.464 126 D CA 0.253 54.055 54.000 -0.330 0.000 0.797 126 D CB 1.462 41.901 40.800 -0.601 0.000 1.149 126 D HN 0.181 nan 8.370 nan 0.000 0.455 127 K N 0.034 120.405 120.400 -0.048 0.000 1.956 127 K HA 0.493 4.813 4.320 -0.000 0.000 0.245 127 K C 0.599 177.195 176.600 -0.007 0.000 1.015 127 K CA -0.643 55.632 56.287 -0.021 0.000 0.864 127 K CB 1.086 33.589 32.500 0.004 0.000 1.570 127 K HN -0.162 nan 8.250 nan 0.000 0.577 128 L N -0.716 120.507 121.223 0.000 0.000 4.838 128 L HA -0.280 4.060 4.340 -0.000 0.000 0.053 128 L C -0.282 176.584 176.870 -0.007 0.000 3.590 128 L CA 2.843 57.684 54.840 0.001 0.000 1.203 128 L CB -2.411 39.653 42.059 0.008 0.000 3.194 128 L HN 1.041 nan 8.230 nan 0.000 0.976 129 T N -2.164 112.385 114.554 -0.009 0.000 2.883 129 T HA 0.581 4.931 4.350 -0.000 0.000 0.296 129 T C 0.408 175.096 174.700 -0.020 0.000 1.117 129 T CA -0.553 61.538 62.100 -0.014 0.000 1.006 129 T CB 2.215 71.078 68.868 -0.009 0.000 1.191 129 T HN 0.394 nan 8.240 nan 0.000 0.508 130 K N 0.322 120.708 120.400 -0.024 0.000 2.458 130 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 130 K C 1.520 178.108 176.600 -0.020 0.000 1.024 130 K CA 0.083 56.353 56.287 -0.029 0.000 1.108 130 K CB 0.148 32.628 32.500 -0.033 0.000 0.846 130 K HN 0.669 nan 8.250 nan 0.000 0.518 131 K N 1.729 122.121 120.400 -0.014 0.000 2.044 131 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 131 K C 1.716 178.312 176.600 -0.006 0.000 1.045 131 K CA 0.945 57.226 56.287 -0.009 0.000 0.951 131 K CB 0.117 32.613 32.500 -0.007 0.000 0.738 131 K HN -0.013 nan 8.250 nan 0.000 0.443 132 E N 0.601 120.798 120.200 -0.004 0.000 2.501 132 E HA -0.159 4.191 4.350 -0.000 0.000 0.203 132 E C 0.915 177.517 176.600 0.004 0.000 1.072 132 E CA 0.649 57.050 56.400 0.001 0.000 0.885 132 E CB 0.006 29.708 29.700 0.004 0.000 0.813 132 E HN 0.434 nan 8.360 nan 0.000 0.556 133 A N 0.835 123.652 122.820 -0.005 0.000 2.532 133 A HA -0.115 4.205 4.320 -0.000 0.000 0.180 133 A C 1.880 179.466 177.584 0.004 0.000 1.274 133 A CA 0.938 52.971 52.037 -0.006 0.000 0.785 133 A CB -1.165 17.820 19.000 -0.025 0.000 0.945 133 A HN 0.388 nan 8.150 nan 0.000 0.536 134 L N -1.529 119.693 121.223 -0.001 0.000 2.129 134 L HA -0.131 4.208 4.340 -0.000 0.000 0.212 134 L C 1.964 178.837 176.870 0.004 0.000 1.087 134 L CA 2.149 56.991 54.840 0.004 0.000 0.757 134 L CB -0.542 41.517 42.059 -0.000 0.000 0.896 134 L HN 0.446 nan 8.230 nan 0.000 0.434 135 M N -1.009 118.592 119.600 0.002 0.000 2.696 135 M HA 0.073 4.553 4.480 -0.000 0.000 0.220 135 M C 1.470 177.773 176.300 0.004 0.000 1.133 135 M CA 0.644 55.945 55.300 0.001 0.000 1.016 135 M CB -0.382 32.218 32.600 -0.001 0.000 1.740 135 M HN 0.175 nan 8.290 nan 0.000 0.502 136 R N -1.651 118.854 120.500 0.008 0.000 2.551 136 R HA 0.110 4.450 4.340 -0.000 0.000 0.316 136 R C 1.392 177.702 176.300 0.016 0.000 0.934 136 R CA 1.117 57.224 56.100 0.011 0.000 1.117 136 R CB 0.233 30.542 30.300 0.015 0.000 1.626 136 R HN 0.393 nan 8.270 nan 0.000 0.513 137 T N -1.137 113.427 114.554 0.018 0.000 3.023 137 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 137 T C 1.829 176.536 174.700 0.011 0.000 1.093 137 T CA 0.756 62.868 62.100 0.021 0.000 1.129 137 T CB -0.146 68.738 68.868 0.026 0.000 0.899 137 T HN 0.380 nan 8.240 nan 0.000 0.491 138 R N 1.498 122.002 120.500 0.006 0.000 2.081 138 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 138 R C 2.431 178.727 176.300 -0.006 0.000 1.131 138 R CA 1.544 57.643 56.100 -0.001 0.000 0.960 138 R CB -0.680 29.619 30.300 -0.003 0.000 0.856 138 R HN 0.510 nan 8.270 nan 0.000 0.436 139 E N 0.833 121.031 120.200 -0.004 0.000 2.070 139 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 139 E C 1.778 178.373 176.600 -0.008 0.000 1.004 139 E CA 1.640 58.035 56.400 -0.007 0.000 0.805 139 E CB -0.042 29.655 29.700 -0.005 0.000 0.744 139 E HN 0.333 nan 8.360 nan 0.000 0.451 140 L N 1.641 122.864 121.223 -0.000 0.000 1.933 140 L HA -0.289 4.051 4.340 -0.000 0.000 0.220 140 L C 2.620 179.488 176.870 -0.003 0.000 1.078 140 L CA 2.469 57.311 54.840 0.003 0.000 0.773 140 L CB -0.999 41.069 42.059 0.014 0.000 0.890 140 L HN 0.282 nan 8.230 nan 0.000 0.434 141 E N -0.350 119.849 120.200 -0.002 0.000 2.169 141 E HA -0.312 4.038 4.350 -0.000 0.000 0.202 141 E C 2.014 178.594 176.600 -0.032 0.000 1.016 141 E CA 1.267 57.661 56.400 -0.009 0.000 0.817 141 E CB -0.475 29.221 29.700 -0.007 0.000 0.736 141 E HN 0.384 nan 8.360 nan 0.000 0.462 142 K N 1.382 121.761 120.400 -0.035 0.000 1.972 142 K HA -0.175 4.144 4.320 -0.000 0.000 0.227 142 K C 2.563 179.126 176.600 -0.061 0.000 1.046 142 K CA 2.031 58.285 56.287 -0.054 0.000 1.013 142 K CB -0.744 31.733 32.500 -0.039 0.000 0.741 142 K HN 0.387 nan 8.250 nan 0.000 0.446 143 L N -0.014 121.184 121.223 -0.042 0.000 2.349 143 L HA -0.075 4.264 4.340 -0.000 0.000 0.220 143 L C 2.074 178.931 176.870 -0.022 0.000 1.130 143 L CA 1.190 56.007 54.840 -0.038 0.000 0.791 143 L CB -0.506 41.534 42.059 -0.030 0.000 0.918 143 L HN 0.103 nan 8.230 nan 0.000 0.444 144 E N 2.192 122.387 120.200 -0.010 0.000 2.110 144 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 144 E C 1.180 177.798 176.600 0.031 0.000 0.988 144 E CA 1.565 57.980 56.400 0.024 0.000 0.804 144 E CB -0.266 29.452 29.700 0.030 0.000 0.745 144 E HN 0.826 nan 8.360 nan 0.000 0.458 145 N N -0.603 118.074 118.700 -0.038 0.000 2.251 145 N HA -0.018 4.722 4.740 -0.000 0.000 0.217 145 N C 0.672 176.108 175.510 -0.123 0.000 1.124 145 N CA 0.381 53.386 53.050 -0.075 0.000 0.843 145 N CB 0.408 38.772 38.487 -0.205 0.000 1.024 145 N HN -0.049 nan 8.380 nan 0.000 0.501 146 S N -1.144 114.503 115.700 -0.089 0.000 2.628 146 S HA 0.342 4.811 4.470 -0.000 0.000 0.246 146 S C 0.035 174.576 174.600 -0.098 0.000 1.062 146 S CA -0.510 57.636 58.200 -0.090 0.000 1.028 146 S CB 0.262 63.407 63.200 -0.092 0.000 0.985 146 S HN 0.116 nan 8.310 nan 0.000 0.551 147 L N 1.203 122.398 121.223 -0.046 0.000 2.376 147 L HA 0.794 5.134 4.340 -0.000 0.000 0.275 147 L C 0.673 177.611 176.870 0.114 0.000 0.987 147 L CA -0.266 54.571 54.840 -0.004 0.000 0.828 147 L CB 1.933 43.988 42.059 -0.008 0.000 1.249 147 L HN 0.356 nan 8.230 nan 0.000 0.409 148 G N 1.177 110.110 108.800 0.222 0.000 4.130 148 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.162 148 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.162 148 G C 0.866 176.192 174.900 0.709 0.000 1.099 148 G CA 0.360 45.800 45.100 0.566 0.000 0.889 148 G HN 0.689 nan 8.290 nan 0.000 0.547 149 G N 0.464 109.594 108.800 0.550 0.000 3.155 149 G HA2 0.389 4.348 3.960 -0.000 0.000 0.213 149 G HA3 0.389 4.348 3.960 -0.000 0.000 0.213 149 G C 0.797 175.737 174.900 0.068 0.000 1.196 149 G CA 1.013 46.441 45.100 0.546 0.000 0.846 149 G HN 0.629 nan 8.290 nan 0.000 0.516 150 I N -1.534 119.042 120.570 0.010 0.000 5.001 150 I HA 0.075 4.245 4.170 -0.000 0.000 0.386 150 I C 2.210 178.309 176.117 -0.031 0.000 1.130 150 I CA 0.192 61.397 61.300 -0.158 0.000 1.476 150 I CB 0.021 38.016 38.000 -0.008 0.000 2.107 150 I HN 0.166 nan 8.210 nan 0.000 0.683 151 K N 0.231 120.699 120.400 0.113 0.000 2.148 151 K HA -0.238 4.082 4.320 -0.000 0.000 0.213 151 K C 0.154 176.825 176.600 0.118 0.000 1.050 151 K CA 2.370 58.741 56.287 0.141 0.000 0.932 151 K CB -0.234 32.393 32.500 0.210 0.000 0.717 151 K HN 0.281 nan 8.250 nan 0.000 0.462 152 D N -0.619 119.866 120.400 0.142 0.000 2.651 152 D HA 0.094 4.734 4.640 -0.000 0.000 0.280 152 D C -0.662 175.689 176.300 0.085 0.000 1.496 152 D CA -0.077 54.011 54.000 0.146 0.000 0.792 152 D CB 0.550 41.476 40.800 0.211 0.000 1.144 152 D HN 0.192 nan 8.370 nan 0.000 0.470 153 M N 1.442 120.917 119.600 -0.208 0.000 3.028 153 M HA 0.314 4.794 4.480 -0.000 0.000 0.296 153 M C 0.460 176.701 176.300 -0.098 0.000 1.314 153 M CA -0.234 54.847 55.300 -0.364 0.000 1.383 153 M CB 0.186 32.039 32.600 -1.245 0.000 1.128 153 M HN -0.038 nan 8.290 nan 0.000 0.544 154 G N 2.242 111.083 108.800 0.068 0.000 3.324 154 G HA2 0.362 4.322 3.960 -0.000 0.000 0.232 154 G HA3 0.362 4.322 3.960 -0.000 0.000 0.232 154 G C 0.365 175.240 174.900 -0.041 0.000 1.213 154 G CA 0.227 45.467 45.100 0.233 0.000 1.637 154 G HN 0.794 nan 8.290 nan 0.000 0.572 155 G N -0.627 107.941 108.800 -0.387 0.000 2.815 155 G HA2 0.565 4.524 3.960 -0.000 0.000 0.305 155 G HA3 0.565 4.524 3.960 -0.000 0.000 0.305 155 G C -1.130 173.328 174.900 -0.736 0.000 1.277 155 G CA -0.933 43.838 45.100 -0.549 0.000 0.795 155 G HN 0.759 nan 8.290 nan 0.000 0.528 156 L N -1.268 119.688 121.223 -0.444 0.000 2.295 156 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 156 L C -2.668 174.108 176.870 -0.155 0.000 1.018 156 L CA -1.926 52.715 54.840 -0.331 0.000 0.841 156 L CB 1.322 43.238 42.059 -0.237 0.000 1.218 156 L HN 0.059 nan 8.230 nan 0.000 0.424 157 P HA -0.053 nan 4.420 nan 0.000 0.264 157 P C -0.370 176.943 177.300 0.022 0.000 1.173 157 P CA 0.283 63.387 63.100 0.006 0.000 0.761 157 P CB 0.464 32.197 31.700 0.055 0.000 0.794 158 D N 1.152 121.583 120.400 0.053 0.000 2.424 158 D HA 0.387 5.027 4.640 -0.000 0.000 0.220 158 D C 0.016 176.381 176.300 0.108 0.000 1.150 158 D CA -0.196 53.839 54.000 0.059 0.000 0.831 158 D CB 0.392 41.221 40.800 0.049 0.000 0.981 158 D HN 0.365 nan 8.370 nan 0.000 0.500 159 A N 0.180 123.083 122.820 0.138 0.000 2.594 159 A HA 0.445 4.765 4.320 -0.000 0.000 0.301 159 A C -2.329 175.398 177.584 0.240 0.000 1.022 159 A CA -0.834 51.345 52.037 0.235 0.000 0.738 159 A CB 0.795 20.024 19.000 0.382 0.000 1.263 159 A HN 0.101 nan 8.150 nan 0.000 0.409 160 L N 1.269 122.659 121.223 0.279 0.000 2.341 160 L HA 0.963 5.302 4.340 -0.000 0.000 0.267 160 L C -1.245 175.846 176.870 0.369 0.000 1.009 160 L CA -0.758 54.225 54.840 0.239 0.000 0.819 160 L CB 1.739 43.887 42.059 0.148 0.000 1.323 160 L HN 0.883 nan 8.230 nan 0.000 0.425 161 F N 5.323 125.305 119.950 0.054 0.000 2.539 161 F HA 0.668 5.195 4.527 -0.000 0.000 0.328 161 F C -1.111 174.727 175.800 0.063 0.000 1.148 161 F CA -0.636 57.390 58.000 0.042 0.000 0.940 161 F CB 1.516 40.397 39.000 -0.197 0.000 1.194 161 F HN 0.384 nan 8.300 nan 0.000 0.438 162 V N 5.991 125.620 119.914 -0.474 0.000 2.823 162 V HA 0.526 4.646 4.120 -0.000 0.000 0.312 162 V C 0.440 176.258 176.094 -0.460 0.000 1.072 162 V CA -0.673 61.461 62.300 -0.278 0.000 0.937 162 V CB 1.501 33.257 31.823 -0.111 0.000 1.013 162 V HN 1.056 nan 8.190 nan 0.000 0.430 163 I N 0.914 121.370 120.570 -0.189 0.000 2.209 163 I HA 0.045 4.215 4.170 -0.000 0.000 0.220 163 I C 0.880 176.913 176.117 -0.140 0.000 1.056 163 I CA 1.529 62.747 61.300 -0.137 0.000 1.354 163 I CB 0.273 38.270 38.000 -0.005 0.000 1.145 163 I HN 1.024 nan 8.210 nan 0.000 0.396 164 D N 0.266 120.615 120.400 -0.084 0.000 2.347 164 D HA 0.348 4.988 4.640 -0.000 0.000 0.235 164 D C 0.714 176.970 176.300 -0.074 0.000 1.149 164 D CA 0.455 54.412 54.000 -0.073 0.000 0.850 164 D CB 1.682 42.448 40.800 -0.057 0.000 1.061 164 D HN 0.450 nan 8.370 nan 0.000 0.487 165 A N 4.315 127.069 122.820 -0.110 0.000 1.852 165 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 165 A C 1.760 179.232 177.584 -0.187 0.000 1.215 165 A CA 2.409 54.361 52.037 -0.141 0.000 0.641 165 A CB -0.957 17.958 19.000 -0.142 0.000 0.838 165 A HN 0.774 nan 8.150 nan 0.000 0.450 166 D N -1.647 118.630 120.400 -0.204 0.000 2.123 166 D HA -0.259 4.381 4.640 -0.000 0.000 0.196 166 D C 1.626 177.592 176.300 -0.558 0.000 0.992 166 D CA 1.889 55.653 54.000 -0.393 0.000 0.833 166 D CB -0.881 39.775 40.800 -0.241 0.000 0.954 166 D HN 0.723 nan 8.370 nan 0.000 0.455 167 H N 0.073 118.962 119.070 -0.302 0.000 2.457 167 H HA -0.037 4.519 4.556 -0.000 0.000 0.297 167 H C 0.658 175.897 175.328 -0.149 0.000 1.092 167 H CA 1.476 57.417 56.048 -0.178 0.000 1.309 167 H CB 0.206 29.921 29.762 -0.078 0.000 1.382 167 H HN 0.060 nan 8.280 nan 0.000 0.535 168 E N -0.034 120.105 120.200 -0.103 0.000 2.423 168 E HA 0.007 4.357 4.350 -0.000 0.000 0.198 168 E C 0.854 177.345 176.600 -0.182 0.000 1.038 168 E CA -0.198 56.145 56.400 -0.094 0.000 1.011 168 E CB -0.192 29.478 29.700 -0.050 0.000 1.118 168 E HN 0.613 nan 8.360 nan 0.000 0.451 169 H N 1.915 120.897 119.070 -0.147 0.000 1.988 169 H HA -0.291 4.265 4.556 -0.000 0.000 0.173 169 H C 2.179 177.363 175.328 -0.239 0.000 1.087 169 H CA 2.386 58.336 56.048 -0.163 0.000 1.682 169 H CB -0.862 28.817 29.762 -0.139 0.000 2.050 169 H HN 0.242 nan 8.280 nan 0.000 0.910 170 I N 0.401 120.919 120.570 -0.088 0.000 2.151 170 I HA -0.391 3.779 4.170 -0.000 0.000 0.236 170 I C 2.898 178.644 176.117 -0.619 0.000 1.000 170 I CA 1.944 63.061 61.300 -0.304 0.000 1.285 170 I CB -1.381 36.456 38.000 -0.273 0.000 0.994 170 I HN 0.347 nan 8.210 nan 0.000 0.396 171 A N 1.929 124.162 122.820 -0.977 0.000 1.873 171 A HA -0.254 4.065 4.320 -0.000 0.000 0.219 171 A C 2.337 179.594 177.584 -0.545 0.000 1.269 171 A CA 2.908 54.204 52.037 -1.236 0.000 0.671 171 A CB -1.297 17.151 19.000 -0.920 0.000 0.842 171 A HN 0.576 nan 8.150 nan 0.000 0.460 172 I N -0.478 119.892 120.570 -0.333 0.000 2.087 172 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 172 I C 2.599 178.602 176.117 -0.191 0.000 1.054 172 I CA 2.213 63.389 61.300 -0.207 0.000 1.311 172 I CB -0.557 37.340 38.000 -0.171 0.000 1.024 172 I HN 0.478 nan 8.210 nan 0.000 0.402 173 K N 1.160 121.445 120.400 -0.192 0.000 2.059 173 K HA -0.304 4.016 4.320 -0.000 0.000 0.212 173 K C 2.059 178.574 176.600 -0.141 0.000 1.050 173 K CA 2.270 58.470 56.287 -0.145 0.000 0.927 173 K CB -0.159 32.265 32.500 -0.126 0.000 0.714 173 K HN 0.341 nan 8.250 nan 0.000 0.447 174 E N -0.359 119.721 120.200 -0.200 0.000 2.031 174 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 174 E C 1.888 178.446 176.600 -0.071 0.000 0.994 174 E CA 1.299 57.620 56.400 -0.132 0.000 0.800 174 E CB -0.194 29.395 29.700 -0.184 0.000 0.752 174 E HN 0.455 nan 8.360 nan 0.000 0.447 175 A N 1.242 124.014 122.820 -0.081 0.000 1.870 175 A HA -0.376 3.944 4.320 -0.000 0.000 0.219 175 A C 1.860 179.410 177.584 -0.056 0.000 1.224 175 A CA 2.472 54.483 52.037 -0.043 0.000 0.650 175 A CB -1.342 17.628 19.000 -0.049 0.000 0.836 175 A HN 0.340 nan 8.150 nan 0.000 0.454 176 N N 0.124 118.775 118.700 -0.082 0.000 2.058 176 N HA -0.248 4.492 4.740 -0.000 0.000 0.200 176 N C 1.742 177.217 175.510 -0.059 0.000 1.033 176 N CA 1.945 54.946 53.050 -0.081 0.000 0.880 176 N CB -0.414 38.019 38.487 -0.090 0.000 1.069 176 N HN 0.663 nan 8.380 nan 0.000 0.461 177 N N 0.087 118.756 118.700 -0.052 0.000 2.309 177 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 177 N C 1.095 176.593 175.510 -0.021 0.000 1.018 177 N CA 0.649 53.678 53.050 -0.035 0.000 0.876 177 N CB -0.008 38.461 38.487 -0.030 0.000 0.972 177 N HN 0.121 nan 8.380 nan 0.000 0.434 178 L N 0.306 121.519 121.223 -0.017 0.000 2.341 178 L HA 0.193 4.533 4.340 -0.000 0.000 0.214 178 L C 1.038 177.903 176.870 -0.009 0.000 1.115 178 L CA 1.185 56.023 54.840 -0.002 0.000 0.820 178 L CB -0.886 41.180 42.059 0.012 0.000 0.944 178 L HN 0.351 nan 8.230 nan 0.000 0.452 179 G N 0.479 109.267 108.800 -0.020 0.000 2.356 179 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.233 179 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.233 179 G C -0.201 174.689 174.900 -0.015 0.000 1.105 179 G CA -0.171 44.916 45.100 -0.021 0.000 0.861 179 G HN 0.048 nan 8.290 nan 0.000 0.493 180 I N 0.783 121.340 120.570 -0.021 0.000 2.495 180 I HA 0.301 4.471 4.170 -0.000 0.000 0.277 180 I C -2.094 174.010 176.117 -0.023 0.000 1.045 180 I CA -3.230 58.069 61.300 -0.002 0.000 1.135 180 I CB 1.130 39.140 38.000 0.016 0.000 1.241 180 I HN -0.122 nan 8.210 nan 0.000 0.469 181 P HA -0.057 nan 4.420 nan 0.000 0.261 181 P C -0.473 176.740 177.300 -0.145 0.000 1.158 181 P CA 0.448 63.488 63.100 -0.099 0.000 0.758 181 P CB 0.417 32.130 31.700 0.022 0.000 0.763 182 V N 5.186 124.926 119.914 -0.290 0.000 2.350 182 V HA 0.367 4.487 4.120 -0.000 0.000 0.285 182 V C -0.179 175.754 176.094 -0.268 0.000 1.014 182 V CA -0.416 61.767 62.300 -0.196 0.000 0.831 182 V CB 0.455 32.183 31.823 -0.159 0.000 1.000 182 V HN 0.292 nan 8.190 nan 0.000 0.433 183 F N 3.116 123.149 119.950 0.138 0.000 2.408 183 F HA 0.840 5.367 4.527 -0.000 0.000 0.344 183 F C 0.539 176.265 175.800 -0.122 0.000 1.112 183 F CA -0.311 57.783 58.000 0.157 0.000 1.096 183 F CB 1.756 40.955 39.000 0.332 0.000 1.129 183 F HN 0.633 nan 8.300 nan 0.000 0.486 184 A N 3.733 126.535 122.820 -0.031 0.000 2.589 184 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 184 A C -1.270 176.189 177.584 -0.207 0.000 1.062 184 A CA -0.758 51.118 52.037 -0.268 0.000 0.686 184 A CB 1.323 20.196 19.000 -0.211 0.000 1.282 184 A HN 0.880 nan 8.150 nan 0.000 0.404 185 I N 1.386 121.799 120.570 -0.261 0.000 2.342 185 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 185 I C -0.584 175.453 176.117 -0.133 0.000 1.010 185 I CA -0.643 60.557 61.300 -0.167 0.000 1.308 185 I CB 1.337 39.255 38.000 -0.136 0.000 1.400 185 I HN 0.651 nan 8.210 nan 0.000 0.488 186 V N 4.667 124.511 119.914 -0.117 0.000 2.304 186 V HA 0.412 4.531 4.120 -0.000 0.000 0.278 186 V C 0.133 176.192 176.094 -0.058 0.000 1.018 186 V CA -0.650 61.586 62.300 -0.106 0.000 0.814 186 V CB 0.806 32.537 31.823 -0.153 0.000 1.021 186 V HN 0.891 nan 8.190 nan 0.000 0.440 187 D N 3.817 124.204 120.400 -0.020 0.000 2.325 187 D HA -0.034 4.606 4.640 -0.000 0.000 0.237 187 D C 1.053 177.388 176.300 0.058 0.000 1.328 187 D CA 0.927 54.943 54.000 0.028 0.000 0.918 187 D CB 1.410 42.237 40.800 0.047 0.000 1.156 187 D HN 0.856 nan 8.370 nan 0.000 0.485 188 T N -0.833 113.789 114.554 0.114 0.000 3.722 188 T HA 0.048 4.398 4.350 -0.000 0.000 0.247 188 T C 0.536 175.390 174.700 0.256 0.000 1.004 188 T CA 0.049 62.252 62.100 0.171 0.000 0.947 188 T CB -0.881 68.104 68.868 0.196 0.000 1.114 188 T HN 0.531 nan 8.240 nan 0.000 0.633 189 N N -2.301 116.499 118.700 0.167 0.000 1.863 189 N HA 0.061 4.801 4.740 -0.000 0.000 0.226 189 N C -0.251 175.297 175.510 0.064 0.000 1.421 189 N CA -0.518 52.632 53.050 0.167 0.000 0.746 189 N CB 0.411 38.996 38.487 0.163 0.000 1.059 189 N HN 0.152 nan 8.380 nan 0.000 0.518 190 S N 0.027 115.737 115.700 0.018 0.000 2.669 190 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 190 S C -0.878 173.692 174.600 -0.050 0.000 1.225 190 S CA -0.493 57.683 58.200 -0.038 0.000 0.991 190 S CB 0.922 64.080 63.200 -0.070 0.000 0.987 190 S HN 0.214 nan 8.310 nan 0.000 0.552 191 D N 1.615 121.970 120.400 -0.074 0.000 2.412 191 D HA 0.273 4.913 4.640 -0.000 0.000 0.224 191 D C -1.512 174.732 176.300 -0.094 0.000 1.093 191 D CA -2.027 51.930 54.000 -0.072 0.000 0.850 191 D CB 1.260 42.025 40.800 -0.058 0.000 1.046 191 D HN 0.139 nan 8.370 nan 0.000 0.507 192 P HA -0.113 nan 4.420 nan 0.000 0.228 192 P C 0.922 178.157 177.300 -0.109 0.000 1.151 192 P CA 0.436 63.457 63.100 -0.131 0.000 0.770 192 P CB 0.470 32.080 31.700 -0.150 0.000 0.786 193 D N 1.384 121.734 120.400 -0.083 0.000 2.149 193 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 193 D C 1.878 178.120 176.300 -0.097 0.000 1.001 193 D CA 2.089 56.044 54.000 -0.075 0.000 0.849 193 D CB -0.994 39.769 40.800 -0.061 0.000 0.939 193 D HN 0.184 nan 8.370 nan 0.000 0.449 194 G N -0.903 107.831 108.800 -0.109 0.000 3.277 194 G HA2 0.283 4.243 3.960 -0.000 0.000 0.243 194 G HA3 0.283 4.243 3.960 -0.000 0.000 0.243 194 G C -0.203 174.604 174.900 -0.155 0.000 1.107 194 G CA -0.210 44.816 45.100 -0.124 0.000 0.771 194 G HN 0.199 nan 8.290 nan 0.000 0.544 195 V N 1.585 121.399 119.914 -0.167 0.000 2.348 195 V HA 0.146 4.266 4.120 -0.000 0.000 0.270 195 V C 0.690 176.627 176.094 -0.262 0.000 1.037 195 V CA -0.501 61.683 62.300 -0.194 0.000 0.872 195 V CB 1.364 33.087 31.823 -0.168 0.000 1.002 195 V HN 0.147 nan 8.190 nan 0.000 0.464 196 D N 3.697 123.868 120.400 -0.382 0.000 2.123 196 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 196 D C 0.280 176.054 176.300 -0.877 0.000 0.992 196 D CA 1.923 55.517 54.000 -0.676 0.000 0.833 196 D CB 0.101 40.372 40.800 -0.881 0.000 0.954 196 D HN 0.485 nan 8.370 nan 0.000 0.455 197 F N 0.231 120.042 119.950 -0.232 0.000 2.443 197 F HA 0.270 4.797 4.527 -0.000 0.000 0.369 197 F C 0.224 176.003 175.800 -0.035 0.000 1.090 197 F CA -0.888 57.057 58.000 -0.090 0.000 1.129 197 F CB 1.195 40.177 39.000 -0.031 0.000 1.367 197 F HN -0.376 nan 8.300 nan 0.000 0.465 198 V N 5.161 125.104 119.914 0.049 0.000 2.843 198 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 198 V C -0.031 176.046 176.094 -0.029 0.000 1.065 198 V CA -0.003 62.251 62.300 -0.078 0.000 1.116 198 V CB 0.999 32.669 31.823 -0.255 0.000 0.968 198 V HN 0.565 nan 8.190 nan 0.000 0.487 199 I N 7.819 128.330 120.570 -0.099 0.000 2.560 199 I HA 0.339 4.509 4.170 -0.000 0.000 0.278 199 I C -2.157 173.903 176.117 -0.096 0.000 1.089 199 I CA -1.587 59.669 61.300 -0.073 0.000 1.086 199 I CB 1.769 39.702 38.000 -0.112 0.000 1.202 199 I HN 0.518 nan 8.210 nan 0.000 0.471 200 P HA -0.018 nan 4.420 nan 0.000 0.296 200 P C 0.396 177.732 177.300 0.060 0.000 1.358 200 P CA 0.566 63.662 63.100 -0.007 0.000 0.876 200 P CB 0.147 31.907 31.700 0.099 0.000 1.471 201 G N -0.974 107.885 108.800 0.097 0.000 2.915 201 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 201 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 201 G C -0.016 174.951 174.900 0.111 0.000 1.414 201 G CA -0.315 44.865 45.100 0.133 0.000 1.053 201 G HN 0.835 nan 8.290 nan 0.000 0.598 202 N N 0.894 119.614 118.700 0.034 0.000 1.863 202 N HA -0.126 4.614 4.740 -0.000 0.000 0.317 202 N C 1.297 176.824 175.510 0.028 0.000 1.256 202 N CA 1.267 54.299 53.050 -0.031 0.000 0.793 202 N CB 0.336 38.702 38.487 -0.202 0.000 1.017 202 N HN 0.785 nan 8.380 nan 0.000 0.498 203 D N 1.067 121.481 120.400 0.023 0.000 2.398 203 D HA 0.012 4.652 4.640 -0.000 0.000 0.210 203 D C -0.137 176.179 176.300 0.025 0.000 1.094 203 D CA 0.159 54.170 54.000 0.018 0.000 0.839 203 D CB 0.020 40.821 40.800 0.002 0.000 0.963 203 D HN 0.700 nan 8.370 nan 0.000 0.506 204 D N -0.616 119.829 120.400 0.076 0.000 2.567 204 D HA 0.328 4.968 4.640 -0.000 0.000 0.268 204 D C 0.225 176.605 176.300 0.132 0.000 1.448 204 D CA -0.507 53.540 54.000 0.079 0.000 0.811 204 D CB 0.195 41.032 40.800 0.060 0.000 1.192 204 D HN 0.227 nan 8.370 nan 0.000 0.488 205 A N 1.318 124.222 122.820 0.140 0.000 2.304 205 A HA 0.510 4.830 4.320 -0.000 0.000 0.271 205 A C 1.512 179.136 177.584 0.066 0.000 1.091 205 A CA -0.672 51.455 52.037 0.150 0.000 0.812 205 A CB 0.295 19.339 19.000 0.074 0.000 1.056 205 A HN 0.306 nan 8.150 nan 0.000 0.489 206 I N -1.497 119.106 120.570 0.054 0.000 2.676 206 I HA -0.048 4.122 4.170 -0.000 0.000 0.259 206 I C 1.374 177.501 176.117 0.016 0.000 1.194 206 I CA 1.566 62.883 61.300 0.029 0.000 1.473 206 I CB -0.851 37.163 38.000 0.023 0.000 1.096 206 I HN 0.713 nan 8.210 nan 0.000 0.443 207 R N 0.661 121.166 120.500 0.008 0.000 2.287 207 R HA 0.355 4.695 4.340 -0.000 0.000 0.197 207 R C 2.164 178.457 176.300 -0.013 0.000 0.900 207 R CA 0.819 56.916 56.100 -0.007 0.000 1.052 207 R CB 0.202 30.492 30.300 -0.016 0.000 1.117 207 R HN 0.418 nan 8.270 nan 0.000 0.568 208 A N 1.278 124.094 122.820 -0.007 0.000 2.178 208 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 208 A C 1.910 179.508 177.584 0.023 0.000 1.157 208 A CA 1.360 53.388 52.037 -0.015 0.000 0.689 208 A CB -0.343 18.690 19.000 0.056 0.000 0.787 208 A HN 0.166 nan 8.150 nan 0.000 0.465 209 V N -2.817 117.123 119.914 0.044 0.000 2.943 209 V HA -0.037 4.083 4.120 -0.000 0.000 0.211 209 V C 2.365 178.507 176.094 0.080 0.000 1.187 209 V CA 1.572 63.923 62.300 0.086 0.000 1.278 209 V CB -1.820 30.046 31.823 0.072 0.000 1.008 209 V HN 0.555 nan 8.190 nan 0.000 0.509 210 T N -0.150 114.428 114.554 0.039 0.000 2.731 210 T HA -0.382 3.968 4.350 -0.000 0.000 0.263 210 T C 1.784 176.474 174.700 -0.016 0.000 1.033 210 T CA 2.711 64.813 62.100 0.003 0.000 1.160 210 T CB -1.067 67.793 68.868 -0.013 0.000 0.849 210 T HN 0.349 nan 8.240 nan 0.000 0.469 211 L N -0.262 120.954 121.223 -0.011 0.000 1.932 211 L HA 0.039 4.379 4.340 -0.000 0.000 0.217 211 L C 2.554 179.392 176.870 -0.053 0.000 1.077 211 L CA 2.124 56.938 54.840 -0.043 0.000 0.765 211 L CB -0.905 41.125 42.059 -0.048 0.000 0.888 211 L HN 0.357 nan 8.230 nan 0.000 0.433 212 Y N -1.843 118.403 120.300 -0.089 0.000 2.457 212 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 212 Y C 2.077 177.942 175.900 -0.059 0.000 1.125 212 Y CA 0.492 58.538 58.100 -0.090 0.000 1.254 212 Y CB 0.261 38.695 38.460 -0.043 0.000 1.012 212 Y HN 0.227 nan 8.280 nan 0.000 0.555 213 L N -0.072 121.253 121.223 0.171 0.000 1.925 213 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 213 L C 2.528 179.351 176.870 -0.079 0.000 1.082 213 L CA 2.467 57.367 54.840 0.101 0.000 0.764 213 L CB -1.409 40.717 42.059 0.111 0.000 0.887 213 L HN 0.192 nan 8.230 nan 0.000 0.432 214 G N -1.102 107.636 108.800 -0.105 0.000 2.475 214 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 214 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 214 G C 1.514 176.307 174.900 -0.179 0.000 1.125 214 G CA 1.033 46.040 45.100 -0.155 0.000 0.755 214 G HN 0.753 nan 8.290 nan 0.000 0.565 215 A N -0.246 122.453 122.820 -0.201 0.000 2.067 215 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 215 A C 2.370 179.750 177.584 -0.341 0.000 1.158 215 A CA 1.613 53.467 52.037 -0.305 0.000 0.661 215 A CB -0.134 18.595 19.000 -0.451 0.000 0.801 215 A HN 0.298 nan 8.150 nan 0.000 0.452 216 V N -1.058 118.693 119.914 -0.273 0.000 3.354 216 V HA 0.028 4.148 4.120 -0.000 0.000 0.258 216 V C 2.738 178.745 176.094 -0.146 0.000 1.159 216 V CA 0.988 63.137 62.300 -0.251 0.000 1.125 216 V CB -0.397 31.222 31.823 -0.339 0.000 0.774 216 V HN 0.554 nan 8.190 nan 0.000 0.464 217 A N 0.677 123.402 122.820 -0.159 0.000 1.933 217 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 217 A C 1.773 179.273 177.584 -0.140 0.000 1.175 217 A CA 1.460 53.400 52.037 -0.163 0.000 0.628 217 A CB -0.371 18.486 19.000 -0.239 0.000 0.814 217 A HN 0.590 nan 8.150 nan 0.000 0.444 218 A N -0.733 121.991 122.820 -0.159 0.000 3.126 218 A HA 0.515 4.835 4.320 -0.000 0.000 0.268 218 A C 0.634 178.126 177.584 -0.153 0.000 1.605 218 A CA 0.801 52.751 52.037 -0.145 0.000 1.305 218 A CB -0.642 18.271 19.000 -0.146 0.000 1.160 218 A HN 0.705 nan 8.150 nan 0.000 0.609 219 T N -1.800 112.672 114.554 -0.136 0.000 3.978 219 T HA -0.114 4.236 4.350 -0.000 0.000 0.312 219 T C 1.273 175.905 174.700 -0.114 0.000 0.873 219 T CA 1.162 63.182 62.100 -0.134 0.000 1.238 219 T CB -0.819 67.945 68.868 -0.174 0.000 0.981 219 T HN 0.226 nan 8.240 nan 0.000 0.468 220 V N 3.802 123.645 119.914 -0.118 0.000 2.759 220 V HA 0.052 4.172 4.120 -0.000 0.000 0.256 220 V C 2.778 178.830 176.094 -0.070 0.000 1.080 220 V CA 2.247 64.486 62.300 -0.100 0.000 1.101 220 V CB -0.960 30.799 31.823 -0.107 0.000 0.698 220 V HN 0.572 nan 8.190 nan 0.000 0.477 221 R N 1.099 121.557 120.500 -0.069 0.000 2.105 221 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 221 R C 0.722 176.986 176.300 -0.060 0.000 1.135 221 R CA 1.453 57.513 56.100 -0.066 0.000 0.967 221 R CB -0.030 30.223 30.300 -0.078 0.000 0.861 221 R HN 0.384 nan 8.270 nan 0.000 0.442 222 E N 0.395 120.558 120.200 -0.061 0.000 2.079 222 E HA 0.138 4.488 4.350 -0.000 0.000 0.252 222 E C -0.114 176.458 176.600 -0.046 0.000 0.992 222 E CA -0.039 56.330 56.400 -0.051 0.000 0.829 222 E CB 1.415 31.084 29.700 -0.051 0.000 1.158 222 E HN 0.531 nan 8.360 nan 0.000 0.435 223 G N 2.560 111.337 108.800 -0.039 0.000 2.808 223 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.210 223 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.210 223 G C 1.231 176.118 174.900 -0.022 0.000 1.177 223 G CA -0.178 44.903 45.100 -0.032 0.000 0.853 223 G HN 0.357 nan 8.290 nan 0.000 0.625 224 R N 0.385 120.874 120.500 -0.018 0.000 2.299 224 R HA 0.382 4.722 4.340 -0.000 0.000 0.197 224 R C 0.501 176.792 176.300 -0.016 0.000 0.971 224 R CA 0.683 56.775 56.100 -0.013 0.000 1.030 224 R CB -0.283 30.012 30.300 -0.009 0.000 0.932 224 R HN 0.157 nan 8.270 nan 0.000 0.477 225 S N 0.000 115.687 115.700 -0.022 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 225 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517