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 2f8f_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIFFNG RGRAESIRMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SDR 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.333 176.300 0.055 0.000 2.045 4 D CA 0.000 54.008 54.000 0.013 0.000 0.868 4 D CB 0.000 40.806 40.800 0.009 0.000 0.688 5 H N 2.246 121.291 119.070 -0.041 0.000 2.594 5 H HA 0.594 5.121 4.556 -0.049 0.000 0.304 5 H C -0.394 174.915 175.328 -0.033 0.000 1.068 5 H CA -0.210 55.818 56.048 -0.033 0.000 1.308 5 H CB 0.519 30.255 29.762 -0.043 0.000 1.409 5 H HN 0.293 nan 8.280 nan 0.000 0.460 6 I N 5.625 125.944 120.570 -0.419 0.000 2.304 6 I HA 0.201 4.341 4.170 -0.050 0.000 0.291 6 I C -0.051 175.846 176.117 -0.367 0.000 1.018 6 I CA -0.375 60.753 61.300 -0.286 0.000 1.260 6 I CB 0.748 38.683 38.000 -0.108 0.000 1.390 6 I HN 0.453 nan 8.210 nan 0.000 0.475 7 K N 5.776 126.030 120.400 -0.243 0.000 2.274 7 K HA 0.593 4.883 4.320 -0.050 0.000 0.262 7 K C -1.274 175.303 176.600 -0.038 0.000 0.961 7 K CA -0.602 55.618 56.287 -0.113 0.000 0.833 7 K CB 1.714 34.186 32.500 -0.047 0.000 1.102 7 K HN 0.341 nan 8.250 nan 0.000 0.436 8 V N 6.410 126.349 119.914 0.042 0.000 2.333 8 V HA 0.370 4.460 4.120 -0.050 0.000 0.274 8 V C -0.197 175.949 176.094 0.087 0.000 1.028 8 V CA -0.682 61.640 62.300 0.035 0.000 0.851 8 V CB 0.838 32.666 31.823 0.007 0.000 1.000 8 V HN 0.663 nan 8.190 nan 0.000 0.456 9 I N 6.097 126.716 120.570 0.081 0.000 2.354 9 I HA 0.587 4.727 4.170 -0.050 0.000 0.292 9 I C -0.458 175.722 176.117 0.106 0.000 0.989 9 I CA -0.074 61.291 61.300 0.107 0.000 1.188 9 I CB 1.194 39.283 38.000 0.149 0.000 1.342 9 I HN 0.547 nan 8.210 nan 0.000 0.457 10 F N 3.975 123.839 119.950 -0.143 0.000 2.779 10 F HA 0.363 4.861 4.527 -0.048 0.000 0.316 10 F C -0.639 175.015 175.800 -0.244 0.000 1.164 10 F CA -0.718 57.135 58.000 -0.245 0.000 0.924 10 F CB 1.711 40.660 39.000 -0.085 0.000 1.348 10 F HN 0.260 nan 8.300 nan 0.000 0.467 11 F N 0.405 119.988 119.950 -0.611 0.000 2.390 11 F HA 0.220 4.718 4.527 -0.048 0.000 0.281 11 F C 0.552 175.980 175.800 -0.619 0.000 1.016 11 F CA -0.099 57.550 58.000 -0.585 0.000 1.286 11 F CB 0.134 38.761 39.000 -0.622 0.000 1.134 11 F HN 0.231 nan 8.300 nan 0.000 0.597 12 N N -0.277 117.909 118.700 -0.857 0.000 2.443 12 N HA 0.215 4.925 4.740 -0.050 0.000 0.295 12 N C 0.757 176.129 175.510 -0.230 0.000 1.076 12 N CA -0.025 52.760 53.050 -0.441 0.000 0.919 12 N CB 1.749 40.039 38.487 -0.329 0.000 1.176 12 N HN 0.148 nan 8.380 nan 0.000 0.487 13 G N 1.127 109.901 108.800 -0.042 0.000 2.421 13 G HA2 -0.155 3.775 3.960 -0.050 0.000 0.217 13 G HA3 -0.155 3.775 3.960 -0.050 0.000 0.217 13 G C 0.494 175.467 174.900 0.122 0.000 1.143 13 G CA 0.667 45.797 45.100 0.051 0.000 0.784 13 G HN 0.510 nan 8.290 nan 0.000 0.541 14 R N 0.053 120.640 120.500 0.146 0.000 2.629 14 R HA 0.459 4.769 4.340 -0.050 0.000 0.277 14 R C 0.285 176.793 176.300 0.346 0.000 1.637 14 R CA -0.082 56.140 56.100 0.204 0.000 1.663 14 R CB 1.412 31.796 30.300 0.140 0.000 1.228 14 R HN 0.246 nan 8.270 nan 0.000 0.632 15 G N 0.059 109.118 108.800 0.431 0.000 3.211 15 G HA2 0.141 4.071 3.960 -0.050 0.000 0.167 15 G HA3 0.141 4.071 3.960 -0.050 0.000 0.167 15 G C 0.354 175.598 174.900 0.573 0.000 1.212 15 G CA -0.617 44.845 45.100 0.604 0.000 0.928 15 G HN 0.242 nan 8.290 nan 0.000 0.607 16 R N -0.437 120.363 120.500 0.501 0.000 2.159 16 R HA 0.002 4.312 4.340 -0.050 0.000 0.237 16 R C 2.578 178.784 176.300 -0.156 0.000 1.131 16 R CA 1.579 57.714 56.100 0.059 0.000 0.982 16 R CB -0.335 29.879 30.300 -0.143 0.000 0.868 16 R HN 0.410 nan 8.270 nan 0.000 0.453 17 A N 0.435 123.106 122.820 -0.247 0.000 2.119 17 A HA -0.089 4.201 4.320 -0.050 0.000 0.217 17 A C 1.611 179.197 177.584 0.003 0.000 1.153 17 A CA 0.896 52.833 52.037 -0.166 0.000 0.692 17 A CB -0.178 18.835 19.000 0.022 0.000 0.799 17 A HN 0.131 nan 8.150 nan 0.000 0.458 18 E N 0.812 121.071 120.200 0.099 0.000 2.070 18 E HA -0.193 4.127 4.350 -0.050 0.000 0.197 18 E C 2.497 179.091 176.600 -0.009 0.000 1.004 18 E CA 1.698 58.149 56.400 0.084 0.000 0.805 18 E CB -0.598 29.161 29.700 0.099 0.000 0.744 18 E HN 0.783 nan 8.360 nan 0.000 0.451 19 S N 0.564 116.247 115.700 -0.029 0.000 2.370 19 S HA -0.147 4.293 4.470 -0.050 0.000 0.226 19 S C 2.245 176.782 174.600 -0.105 0.000 1.033 19 S CA 1.182 59.346 58.200 -0.060 0.000 1.011 19 S CB -0.648 62.527 63.200 -0.042 0.000 0.852 19 S HN 0.210 nan 8.310 nan 0.000 0.457 20 I N 1.810 122.303 120.570 -0.128 0.000 2.142 20 I HA -0.172 3.968 4.170 -0.050 0.000 0.240 20 I C 3.146 179.080 176.117 -0.304 0.000 1.078 20 I CA 1.473 62.662 61.300 -0.184 0.000 1.343 20 I CB -0.389 37.499 38.000 -0.187 0.000 1.046 20 I HN 0.232 nan 8.210 nan 0.000 0.405 21 R N 0.492 120.793 120.500 -0.331 0.000 2.080 21 R HA -0.160 4.150 4.340 -0.050 0.000 0.236 21 R C 2.377 178.391 176.300 -0.478 0.000 1.137 21 R CA 1.603 57.401 56.100 -0.502 0.000 0.943 21 R CB -0.448 29.726 30.300 -0.209 0.000 0.846 21 R HN 0.337 nan 8.270 nan 0.000 0.431 22 M N -0.109 119.270 119.600 -0.367 0.000 2.149 22 M HA -0.172 4.278 4.480 -0.050 0.000 0.261 22 M C 2.177 178.330 176.300 -0.244 0.000 1.064 22 M CA 1.715 56.811 55.300 -0.339 0.000 1.102 22 M CB -0.452 32.052 32.600 -0.160 0.000 1.369 22 M HN 0.172 nan 8.290 nan 0.000 0.408 23 T N 1.175 115.606 114.554 -0.205 0.000 2.737 23 T HA -0.071 4.249 4.350 -0.050 0.000 0.265 23 T C 1.828 176.409 174.700 -0.199 0.000 1.038 23 T CA 1.129 63.134 62.100 -0.158 0.000 1.144 23 T CB -0.318 68.480 68.868 -0.116 0.000 0.866 23 T HN 0.312 nan 8.240 nan 0.000 0.434 24 L N 0.708 121.775 121.223 -0.259 0.000 2.042 24 L HA -0.106 4.204 4.340 -0.050 0.000 0.210 24 L C 2.676 179.451 176.870 -0.159 0.000 1.076 24 L CA 0.995 55.688 54.840 -0.245 0.000 0.749 24 L CB -0.765 41.080 42.059 -0.356 0.000 0.893 24 L HN 0.142 nan 8.230 nan 0.000 0.432 25 V N 0.081 119.894 119.914 -0.168 0.000 2.343 25 V HA -0.289 3.801 4.120 -0.050 0.000 0.247 25 V C 2.693 178.721 176.094 -0.110 0.000 1.051 25 V CA 1.881 64.108 62.300 -0.122 0.000 1.036 25 V CB -0.738 30.907 31.823 -0.297 0.000 0.654 25 V HN 0.495 nan 8.190 nan 0.000 0.451 26 A N -0.424 122.317 122.820 -0.131 0.000 2.014 26 A HA 0.069 4.359 4.320 -0.050 0.000 0.218 26 A C 2.230 179.757 177.584 -0.094 0.000 1.163 26 A CA 1.568 53.551 52.037 -0.089 0.000 0.652 26 A CB -0.457 18.497 19.000 -0.076 0.000 0.808 26 A HN 0.566 nan 8.150 nan 0.000 0.449 27 A N -1.495 121.227 122.820 -0.163 0.000 2.208 27 A HA 0.412 4.702 4.320 -0.050 0.000 0.209 27 A C 1.704 179.164 177.584 -0.206 0.000 1.161 27 A CA 1.091 52.980 52.037 -0.247 0.000 0.782 27 A CB -0.913 17.723 19.000 -0.606 0.000 0.816 27 A HN 1.837 nan 8.150 nan 0.000 0.477 28 G N -0.842 107.878 108.800 -0.132 0.000 2.246 28 G HA2 -0.151 3.779 3.960 -0.050 0.000 0.273 28 G HA3 -0.151 3.779 3.960 -0.050 0.000 0.273 28 G C -0.059 174.793 174.900 -0.080 0.000 1.055 28 G CA 0.282 45.335 45.100 -0.077 0.000 0.851 28 G HN 0.816 nan 8.290 nan 0.000 0.500 29 V N 0.680 120.533 119.914 -0.101 0.000 2.435 29 V HA 0.428 4.518 4.120 -0.050 0.000 0.290 29 V C 0.367 176.501 176.094 0.066 0.000 1.030 29 V CA -1.335 60.930 62.300 -0.058 0.000 0.881 29 V CB 1.670 33.408 31.823 -0.142 0.000 0.983 29 V HN 0.358 nan 8.190 nan 0.000 0.445 30 N N 3.519 122.246 118.700 0.045 0.000 2.530 30 N HA 0.517 5.227 4.740 -0.050 0.000 0.277 30 N C -0.823 174.739 175.510 0.087 0.000 1.168 30 N CA -0.034 53.027 53.050 0.018 0.000 0.979 30 N CB 1.301 39.775 38.487 -0.023 0.000 1.141 30 N HN 0.757 nan 8.380 nan 0.000 0.459 31 Y N -2.157 118.096 120.300 -0.078 0.000 2.656 31 Y HA 0.469 4.988 4.550 -0.052 0.000 0.334 31 Y C -0.829 175.020 175.900 -0.085 0.000 1.179 31 Y CA -1.207 56.817 58.100 -0.127 0.000 1.050 31 Y CB 1.096 39.488 38.460 -0.113 0.000 1.308 31 Y HN 0.356 nan 8.280 nan 0.000 0.456 32 E N 1.554 121.744 120.200 -0.017 0.000 2.158 32 E HA 0.245 4.565 4.350 -0.050 0.000 0.271 32 E C -1.471 175.215 176.600 0.142 0.000 0.911 32 E CA -0.821 55.587 56.400 0.014 0.000 0.767 32 E CB 1.027 30.782 29.700 0.093 0.000 1.120 32 E HN 0.648 nan 8.360 nan 0.000 0.405 33 D N 3.415 123.894 120.400 0.132 0.000 2.308 33 D HA 0.119 4.729 4.640 -0.050 0.000 0.251 33 D C -0.758 175.620 176.300 0.129 0.000 1.127 33 D CA 0.279 54.388 54.000 0.180 0.000 0.876 33 D CB 1.214 42.121 40.800 0.180 0.000 1.176 33 D HN 0.429 nan 8.370 nan 0.000 0.446 34 E N 2.360 122.639 120.200 0.131 0.000 2.220 34 E HA 0.238 4.558 4.350 -0.050 0.000 0.256 34 E C -0.910 175.757 176.600 0.112 0.000 0.881 34 E CA -0.772 55.697 56.400 0.115 0.000 0.766 34 E CB 1.098 30.867 29.700 0.115 0.000 1.187 34 E HN 0.194 nan 8.360 nan 0.000 0.419 35 R N 5.483 126.044 120.500 0.101 0.000 2.294 35 R HA 0.326 4.636 4.340 -0.050 0.000 0.319 35 R C -0.499 175.861 176.300 0.100 0.000 0.984 35 R CA -0.672 55.480 56.100 0.087 0.000 0.861 35 R CB 0.664 31.010 30.300 0.076 0.000 1.104 35 R HN 0.506 nan 8.270 nan 0.000 0.451 36 I N 4.023 124.651 120.570 0.097 0.000 2.325 36 I HA 0.080 4.220 4.170 -0.050 0.000 0.291 36 I C 0.831 177.104 176.117 0.260 0.000 1.019 36 I CA -0.165 61.238 61.300 0.173 0.000 1.302 36 I CB 1.041 39.123 38.000 0.136 0.000 1.401 36 I HN 0.655 nan 8.210 nan 0.000 0.485 37 S N 5.212 121.051 115.700 0.231 0.000 2.585 37 S HA 0.140 4.580 4.470 -0.050 0.000 0.273 37 S C 1.017 175.793 174.600 0.294 0.000 1.339 37 S CA -0.351 57.986 58.200 0.229 0.000 1.028 37 S CB 0.749 64.055 63.200 0.178 0.000 0.906 37 S HN 0.530 nan 8.310 nan 0.000 0.528 38 F N 2.082 122.081 119.950 0.081 0.000 2.202 38 F HA -0.122 4.375 4.527 -0.050 0.000 0.301 38 F C 2.248 178.121 175.800 0.121 0.000 1.082 38 F CA 1.799 59.826 58.000 0.045 0.000 1.313 38 F CB -0.358 38.620 39.000 -0.036 0.000 1.024 38 F HN 0.650 nan 8.300 nan 0.000 0.495 39 Q N -0.274 119.671 119.800 0.242 0.000 2.187 39 Q HA -0.110 4.200 4.340 -0.050 0.000 0.199 39 Q C 1.484 177.545 176.000 0.102 0.000 0.957 39 Q CA 1.490 57.379 55.803 0.144 0.000 0.857 39 Q CB -0.249 28.581 28.738 0.154 0.000 0.929 39 Q HN 0.316 nan 8.270 nan 0.000 0.453 40 D N -0.937 119.558 120.400 0.158 0.000 2.348 40 D HA -0.068 4.542 4.640 -0.050 0.000 0.211 40 D C 0.903 177.332 176.300 0.215 0.000 0.998 40 D CA 0.080 54.175 54.000 0.159 0.000 0.873 40 D CB -0.208 40.695 40.800 0.171 0.000 0.925 40 D HN 0.351 nan 8.370 nan 0.000 0.524 41 W N 1.978 123.297 121.300 0.033 0.000 2.355 41 W HA -0.121 4.508 4.660 -0.051 0.000 0.309 41 W C -1.196 175.325 176.519 0.005 0.000 1.206 41 W CA 0.705 58.093 57.345 0.072 0.000 1.284 41 W CB -0.902 28.633 29.460 0.125 0.000 1.145 41 W HN 0.006 nan 8.180 nan 0.000 0.502 42 P HA -0.248 nan 4.420 nan 0.000 0.218 42 P C 1.282 178.425 177.300 -0.262 0.000 1.154 42 P CA 2.507 65.431 63.100 -0.293 0.000 0.872 42 P CB -0.235 31.368 31.700 -0.162 0.000 0.790 43 K N -0.938 119.378 120.400 -0.140 0.000 2.103 43 K HA 0.034 4.324 4.320 -0.050 0.000 0.204 43 K C 1.929 178.462 176.600 -0.110 0.000 1.052 43 K CA 1.072 57.300 56.287 -0.098 0.000 0.945 43 K CB -0.820 31.665 32.500 -0.025 0.000 0.722 43 K HN 0.092 nan 8.250 nan 0.000 0.443 44 I N 0.197 120.716 120.570 -0.084 0.000 2.584 44 I HA -0.147 3.993 4.170 -0.050 0.000 0.255 44 I C 2.121 178.102 176.117 -0.227 0.000 1.145 44 I CA 0.530 61.813 61.300 -0.028 0.000 1.462 44 I CB -0.120 37.998 38.000 0.196 0.000 1.102 44 I HN 0.109 nan 8.210 nan 0.000 0.433 45 K N 1.615 121.579 120.400 -0.727 0.000 2.052 45 K HA -0.228 4.062 4.320 -0.050 0.000 0.215 45 K C -0.712 175.614 176.600 -0.457 0.000 1.053 45 K CA 2.251 57.898 56.287 -1.067 0.000 0.934 45 K CB -1.004 30.628 32.500 -1.445 0.000 0.717 45 K HN 0.178 nan 8.250 nan 0.000 0.450 46 P HA -0.094 nan 4.420 nan 0.000 0.225 46 P C 0.852 178.042 177.300 -0.184 0.000 1.148 46 P CA 1.517 64.485 63.100 -0.219 0.000 0.779 46 P CB -0.064 31.532 31.700 -0.173 0.000 0.780 47 T N -4.069 110.384 114.554 -0.168 0.000 3.088 47 T HA 0.058 4.378 4.350 -0.050 0.000 0.259 47 T C 0.854 175.375 174.700 -0.299 0.000 1.122 47 T CA 0.273 62.289 62.100 -0.141 0.000 1.095 47 T CB -0.472 68.383 68.868 -0.021 0.000 0.930 47 T HN -0.149 nan 8.240 nan 0.000 0.508 48 I N 3.218 123.602 120.570 -0.311 0.000 2.315 48 I HA 0.379 4.519 4.170 -0.050 0.000 0.291 48 I C -2.620 173.222 176.117 -0.459 0.000 1.006 48 I CA -3.315 57.697 61.300 -0.480 0.000 1.265 48 I CB 0.773 38.706 38.000 -0.111 0.000 1.387 48 I HN -0.023 nan 8.210 nan 0.000 0.475 49 P HA 0.188 nan 4.420 nan 0.000 0.266 49 P C 0.922 178.092 177.300 -0.217 0.000 1.215 49 P CA 0.584 63.438 63.100 -0.411 0.000 0.763 49 P CB 0.582 32.005 31.700 -0.461 0.000 0.806 50 G N 3.199 111.916 108.800 -0.137 0.000 2.213 50 G HA2 -0.147 3.783 3.960 -0.050 0.000 0.236 50 G HA3 -0.147 3.783 3.960 -0.050 0.000 0.236 50 G C 0.860 175.750 174.900 -0.017 0.000 0.991 50 G CA 0.261 45.324 45.100 -0.062 0.000 0.629 50 G HN 0.988 nan 8.290 nan 0.000 0.517 51 G N -0.572 108.214 108.800 -0.023 0.000 2.179 51 G HA2 -0.210 3.720 3.960 -0.050 0.000 0.257 51 G HA3 -0.210 3.720 3.960 -0.050 0.000 0.257 51 G C 0.195 175.265 174.900 0.284 0.000 1.010 51 G CA 1.433 46.564 45.100 0.051 0.000 0.736 51 G HN 1.210 nan 8.290 nan 0.000 0.513 52 R N -1.232 119.417 120.500 0.250 0.000 2.698 52 R HA 0.715 5.025 4.340 -0.050 0.000 0.275 52 R C -0.362 175.996 176.300 0.096 0.000 1.001 52 R CA -0.955 55.293 56.100 0.247 0.000 0.896 52 R CB 1.593 31.974 30.300 0.134 0.000 1.218 52 R HN 0.140 nan 8.270 nan 0.000 0.462 53 L N 2.400 123.593 121.223 -0.050 0.000 2.334 53 L HA 0.608 4.918 4.340 -0.050 0.000 0.270 53 L C -1.992 174.755 176.870 -0.204 0.000 1.018 53 L CA -2.167 52.559 54.840 -0.190 0.000 0.811 53 L CB 1.691 43.424 42.059 -0.544 0.000 1.271 53 L HN 0.358 nan 8.230 nan 0.000 0.443 54 P HA 0.416 nan 4.420 nan 0.000 0.276 54 P C -1.428 175.762 177.300 -0.184 0.000 1.252 54 P CA -0.373 62.433 63.100 -0.489 0.000 0.802 54 P CB 1.614 32.793 31.700 -0.868 0.000 1.035 55 A N 0.847 123.634 122.820 -0.054 0.000 2.539 55 A HA 0.625 4.915 4.320 -0.050 0.000 0.296 55 A C -1.377 176.274 177.584 0.113 0.000 1.073 55 A CA -0.639 51.454 52.037 0.095 0.000 0.700 55 A CB 1.556 20.700 19.000 0.241 0.000 1.296 55 A HN 0.279 nan 8.150 nan 0.000 0.405 56 V N 1.865 121.850 119.914 0.119 0.000 2.444 56 V HA 0.423 4.513 4.120 -0.050 0.000 0.294 56 V C -0.084 175.944 176.094 -0.111 0.000 1.022 56 V CA -0.537 61.762 62.300 -0.001 0.000 0.850 56 V CB 1.610 33.410 31.823 -0.039 0.000 0.992 56 V HN 0.836 nan 8.190 nan 0.000 0.426 57 K N 5.988 126.200 120.400 -0.313 0.000 2.281 57 K HA 0.602 4.892 4.320 -0.050 0.000 0.272 57 K C -1.012 175.352 176.600 -0.395 0.000 1.048 57 K CA -0.461 55.399 56.287 -0.711 0.000 0.898 57 K CB 0.802 32.764 32.500 -0.898 0.000 1.128 57 K HN 0.626 nan 8.250 nan 0.000 0.460 58 I N 3.793 124.158 120.570 -0.342 0.000 2.339 58 I HA 0.198 4.338 4.170 -0.050 0.000 0.290 58 I C -0.338 175.694 176.117 -0.142 0.000 0.994 58 I CA -0.722 60.471 61.300 -0.180 0.000 1.191 58 I CB 1.889 39.830 38.000 -0.099 0.000 1.343 58 I HN 0.473 nan 8.210 nan 0.000 0.458 59 T N 4.376 118.892 114.554 -0.062 0.000 2.770 59 T HA 0.276 4.596 4.350 -0.050 0.000 0.283 59 T C -0.199 174.499 174.700 -0.004 0.000 0.988 59 T CA -0.781 61.304 62.100 -0.025 0.000 0.957 59 T CB 1.254 70.122 68.868 0.001 0.000 0.930 59 T HN 0.627 nan 8.240 nan 0.000 0.443 60 D N 1.842 122.225 120.400 -0.027 0.000 2.440 60 D HA 0.091 4.701 4.640 -0.050 0.000 0.269 60 D C 1.278 177.500 176.300 -0.129 0.000 1.249 60 D CA -0.727 53.234 54.000 -0.065 0.000 1.055 60 D CB 0.296 41.060 40.800 -0.060 0.000 1.104 60 D HN 0.383 nan 8.370 nan 0.000 0.561 61 N N -1.106 117.465 118.700 -0.216 0.000 2.149 61 N HA -0.217 4.493 4.740 -0.050 0.000 0.188 61 N C 1.142 176.473 175.510 -0.298 0.000 1.019 61 N CA 0.947 53.826 53.050 -0.285 0.000 0.857 61 N CB -0.166 38.075 38.487 -0.410 0.000 0.997 61 N HN 0.436 nan 8.380 nan 0.000 0.426 62 H N -1.535 117.397 119.070 -0.230 0.000 2.539 62 H HA 0.217 4.744 4.556 -0.049 0.000 0.267 62 H C 1.184 176.252 175.328 -0.433 0.000 0.982 62 H CA 0.258 56.087 56.048 -0.364 0.000 1.146 62 H CB 0.512 29.946 29.762 -0.547 0.000 1.382 62 H HN 0.382 nan 8.280 nan 0.000 0.577 63 G N 0.722 109.393 108.800 -0.214 0.000 2.141 63 G HA2 -0.282 3.648 3.960 -0.050 0.000 0.242 63 G HA3 -0.282 3.648 3.960 -0.050 0.000 0.242 63 G C -0.325 174.559 174.900 -0.028 0.000 0.982 63 G CA -0.226 44.811 45.100 -0.105 0.000 0.662 63 G HN 0.576 nan 8.290 nan 0.000 0.527 64 H N -0.723 118.377 119.070 0.050 0.000 2.582 64 H HA 0.503 5.028 4.556 -0.052 0.000 0.345 64 H C 0.068 175.394 175.328 -0.003 0.000 1.104 64 H CA -0.546 55.524 56.048 0.037 0.000 1.390 64 H CB 1.706 31.502 29.762 0.057 0.000 1.461 64 H HN 0.127 nan 8.280 nan 0.000 0.551 65 V N 3.581 123.565 119.914 0.118 0.000 2.417 65 V HA 0.225 4.315 4.120 -0.050 0.000 0.291 65 V C -0.087 175.990 176.094 -0.028 0.000 1.024 65 V CA -0.835 61.446 62.300 -0.031 0.000 0.861 65 V CB 1.235 33.019 31.823 -0.065 0.000 0.985 65 V HN 0.713 nan 8.190 nan 0.000 0.436 66 K N 3.677 124.015 120.400 -0.104 0.000 2.244 66 K HA 0.471 4.761 4.320 -0.050 0.000 0.260 66 K C -1.397 175.103 176.600 -0.167 0.000 0.951 66 K CA -0.418 55.837 56.287 -0.054 0.000 0.826 66 K CB 2.032 34.516 32.500 -0.026 0.000 1.108 66 K HN 0.575 nan 8.250 nan 0.000 0.433 67 W N 3.553 124.844 121.300 -0.014 0.000 2.469 67 W HA 0.413 5.044 4.660 -0.048 0.000 0.320 67 W C -0.131 176.355 176.519 -0.056 0.000 1.086 67 W CA -0.600 56.731 57.345 -0.023 0.000 1.211 67 W CB 1.132 30.584 29.460 -0.013 0.000 1.298 67 W HN 0.224 nan 8.180 nan 0.000 0.525 68 M N 4.644 124.362 119.600 0.197 0.000 2.393 68 M HA 0.608 5.058 4.480 -0.050 0.000 0.316 68 M C -0.390 175.975 176.300 0.108 0.000 1.087 68 M CA -1.143 54.202 55.300 0.076 0.000 0.937 68 M CB 1.574 34.149 32.600 -0.041 0.000 1.668 68 M HN 0.256 nan 8.290 nan 0.000 0.438 69 V N -0.727 119.216 119.914 0.049 0.000 3.158 69 V HA 0.854 4.944 4.120 -0.050 0.000 0.311 69 V C -0.785 175.302 176.094 -0.011 0.000 1.181 69 V CA -0.827 61.486 62.300 0.022 0.000 1.054 69 V CB 1.874 33.708 31.823 0.018 0.000 1.085 69 V HN 0.943 nan 8.190 nan 0.000 0.446 70 E N 0.835 121.021 120.200 -0.023 0.000 6.822 70 E HA -0.144 4.176 4.350 -0.050 0.000 0.220 70 E C 0.811 177.389 176.600 -0.037 0.000 1.203 70 E CA 0.836 57.223 56.400 -0.023 0.000 1.484 70 E CB -1.156 28.543 29.700 -0.003 0.000 0.945 70 E HN 1.779 nan 8.360 nan 0.000 0.289 71 S N 3.894 119.554 115.700 -0.067 0.000 2.365 71 S HA -0.230 4.210 4.470 -0.050 0.000 0.225 71 S C 1.854 176.426 174.600 -0.046 0.000 1.039 71 S CA 1.525 59.669 58.200 -0.093 0.000 1.033 71 S CB -0.237 62.880 63.200 -0.138 0.000 0.887 71 S HN 0.550 nan 8.310 nan 0.000 0.447 72 L N 0.929 122.143 121.223 -0.014 0.000 2.418 72 L HA 0.200 4.510 4.340 -0.050 0.000 0.218 72 L C 3.006 179.890 176.870 0.023 0.000 1.125 72 L CA 0.599 55.442 54.840 0.005 0.000 0.835 72 L CB -0.684 41.386 42.059 0.018 0.000 0.953 72 L HN 0.468 nan 8.230 nan 0.000 0.454 73 A N 0.843 123.676 122.820 0.022 0.000 1.873 73 A HA -0.165 4.125 4.320 -0.050 0.000 0.215 73 A C 2.158 179.772 177.584 0.050 0.000 1.186 73 A CA 1.381 53.439 52.037 0.035 0.000 0.616 73 A CB -0.475 18.534 19.000 0.015 0.000 0.823 73 A HN 0.308 nan 8.150 nan 0.000 0.442 74 I N -0.154 120.428 120.570 0.021 0.000 2.179 74 I HA -0.269 3.871 4.170 -0.050 0.000 0.242 74 I C 2.993 179.158 176.117 0.079 0.000 1.088 74 I CA 1.061 62.385 61.300 0.040 0.000 1.357 74 I CB -0.423 37.568 38.000 -0.014 0.000 1.051 74 I HN 0.343 nan 8.210 nan 0.000 0.409 75 A N 0.934 123.768 122.820 0.023 0.000 1.883 75 A HA -0.242 4.048 4.320 -0.050 0.000 0.217 75 A C 2.426 180.033 177.584 0.039 0.000 1.186 75 A CA 1.762 53.804 52.037 0.007 0.000 0.624 75 A CB -0.669 18.319 19.000 -0.020 0.000 0.822 75 A HN 0.314 nan 8.150 nan 0.000 0.444 76 R N -2.275 118.264 120.500 0.064 0.000 2.091 76 R HA -0.172 4.138 4.340 -0.050 0.000 0.238 76 R C 2.202 178.561 176.300 0.097 0.000 1.136 76 R CA 1.794 57.943 56.100 0.082 0.000 0.959 76 R CB -0.577 29.783 30.300 0.099 0.000 0.856 76 R HN 0.749 nan 8.270 nan 0.000 0.437 77 Y N 0.957 121.254 120.300 -0.005 0.000 2.128 77 Y HA -0.287 4.252 4.550 -0.019 0.000 0.284 77 Y C 2.277 178.163 175.900 -0.025 0.000 1.154 77 Y CA 1.589 59.678 58.100 -0.017 0.000 1.149 77 Y CB 0.020 38.470 38.460 -0.017 0.000 0.976 77 Y HN -0.066 nan 8.280 nan 0.000 0.505 78 M N 0.210 119.810 119.600 -0.001 0.000 2.099 78 M HA -0.140 4.310 4.480 -0.050 0.000 0.262 78 M C 2.561 178.838 176.300 -0.038 0.000 1.067 78 M CA 1.589 56.855 55.300 -0.055 0.000 1.124 78 M CB -1.885 30.737 32.600 0.036 0.000 1.353 78 M HN 0.483 nan 8.290 nan 0.000 0.410 79 A N 0.651 123.458 122.820 -0.022 0.000 1.892 79 A HA -0.246 4.044 4.320 -0.050 0.000 0.218 79 A C 2.278 179.822 177.584 -0.066 0.000 1.188 79 A CA 2.433 54.461 52.037 -0.014 0.000 0.631 79 A CB -0.674 18.330 19.000 0.006 0.000 0.822 79 A HN 0.382 nan 8.150 nan 0.000 0.447 80 K N 0.378 120.713 120.400 -0.108 0.000 2.009 80 K HA -0.133 4.157 4.320 -0.050 0.000 0.210 80 K C 1.873 178.273 176.600 -0.333 0.000 1.049 80 K CA 2.103 58.291 56.287 -0.164 0.000 0.929 80 K CB -0.402 32.018 32.500 -0.133 0.000 0.714 80 K HN 0.453 nan 8.250 nan 0.000 0.440 81 K N -0.453 119.675 120.400 -0.453 0.000 2.160 81 K HA -0.148 4.142 4.320 -0.050 0.000 0.206 81 K C 0.925 177.002 176.600 -0.871 0.000 1.047 81 K CA 1.277 57.174 56.287 -0.651 0.000 0.930 81 K CB -0.194 31.874 32.500 -0.719 0.000 0.720 81 K HN 0.450 nan 8.250 nan 0.000 0.450 82 H N -0.402 118.428 119.070 -0.400 0.000 2.469 82 H HA 0.104 4.668 4.556 0.014 0.000 0.286 82 H C -0.525 174.693 175.328 -0.183 0.000 1.106 82 H CA -0.129 55.736 56.048 -0.304 0.000 1.055 82 H CB 0.134 29.812 29.762 -0.140 0.000 1.618 82 H HN 0.257 nan 8.280 nan 0.000 0.559 83 H N -0.256 118.809 119.070 -0.008 0.000 2.839 83 H HA -0.152 4.340 4.556 -0.107 0.000 0.298 83 H C 0.682 176.021 175.328 0.018 0.000 1.224 83 H CA 0.769 56.815 56.048 -0.004 0.000 1.144 83 H CB -1.966 27.793 29.762 -0.005 0.000 1.372 83 H HN 0.495 nan 8.280 nan 0.000 0.408 84 M N -0.141 119.503 119.600 0.073 0.000 2.496 84 M HA 0.170 4.620 4.480 -0.050 0.000 0.330 84 M C 0.863 177.199 176.300 0.060 0.000 1.133 84 M CA 0.065 55.403 55.300 0.063 0.000 0.964 84 M CB 0.523 33.147 32.600 0.041 0.000 1.401 84 M HN -0.013 nan 8.290 nan 0.000 0.520 85 M N 0.803 120.448 119.600 0.076 0.000 2.673 85 M HA 0.364 4.814 4.480 -0.050 0.000 0.334 85 M C 0.523 176.925 176.300 0.170 0.000 1.211 85 M CA -0.034 55.343 55.300 0.128 0.000 0.962 85 M CB -0.470 32.215 32.600 0.143 0.000 1.343 85 M HN 0.353 nan 8.290 nan 0.000 0.511 86 G N -0.042 108.829 108.800 0.119 0.000 2.755 86 G HA2 -0.097 3.833 3.960 -0.050 0.000 0.686 86 G HA3 -0.097 3.833 3.960 -0.050 0.000 0.686 86 G C 0.447 175.406 174.900 0.098 0.000 1.427 86 G CA -0.361 44.807 45.100 0.113 0.000 0.873 86 G HN 0.537 nan 8.290 nan 0.000 0.580 87 G N -0.706 108.139 108.800 0.076 0.000 3.159 87 G HA2 0.614 4.544 3.960 -0.050 0.000 0.232 87 G HA3 0.614 4.544 3.960 -0.050 0.000 0.232 87 G C 0.751 175.679 174.900 0.046 0.000 1.116 87 G CA 1.657 46.788 45.100 0.052 0.000 0.767 87 G HN 1.972 nan 8.290 nan 0.000 0.547 88 T N -3.851 110.744 114.554 0.069 0.000 2.896 88 T HA 0.434 4.754 4.350 -0.050 0.000 0.297 88 T C 0.518 175.285 174.700 0.112 0.000 1.108 88 T CA -0.458 61.683 62.100 0.068 0.000 1.004 88 T CB 2.520 71.425 68.868 0.063 0.000 1.159 88 T HN -0.064 nan 8.240 nan 0.000 0.499 89 E N 0.183 120.443 120.200 0.101 0.000 2.171 89 E HA -0.182 4.138 4.350 -0.050 0.000 0.197 89 E C 1.503 178.246 176.600 0.239 0.000 0.997 89 E CA 1.664 58.163 56.400 0.165 0.000 0.810 89 E CB 0.032 29.797 29.700 0.110 0.000 0.738 89 E HN 0.723 nan 8.360 nan 0.000 0.467 90 E N 0.170 120.473 120.200 0.170 0.000 2.112 90 E HA -0.095 4.225 4.350 -0.050 0.000 0.190 90 E C 1.685 178.403 176.600 0.197 0.000 0.979 90 E CA 0.672 57.181 56.400 0.182 0.000 0.814 90 E CB 0.080 29.850 29.700 0.117 0.000 0.762 90 E HN 0.247 nan 8.360 nan 0.000 0.460 91 E N -0.348 119.942 120.200 0.151 0.000 2.077 91 E HA -0.212 4.108 4.350 -0.050 0.000 0.193 91 E C 1.744 178.421 176.600 0.128 0.000 0.989 91 E CA 0.888 57.357 56.400 0.116 0.000 0.800 91 E CB -0.199 29.558 29.700 0.095 0.000 0.746 91 E HN 0.289 nan 8.360 nan 0.000 0.452 92 Y N 0.675 121.008 120.300 0.055 0.000 2.114 92 Y HA -0.363 4.161 4.550 -0.043 0.000 0.282 92 Y C 2.118 178.048 175.900 0.050 0.000 1.165 92 Y CA 2.043 60.171 58.100 0.047 0.000 1.148 92 Y CB -0.752 37.742 38.460 0.058 0.000 0.972 92 Y HN 0.152 nan 8.280 nan 0.000 0.504 93 Y N 1.076 121.310 120.300 -0.111 0.000 2.128 93 Y HA -0.324 4.195 4.550 -0.051 0.000 0.284 93 Y C 2.251 178.063 175.900 -0.147 0.000 1.154 93 Y CA 2.243 60.236 58.100 -0.179 0.000 1.149 93 Y CB -0.678 37.753 38.460 -0.048 0.000 0.976 93 Y HN 0.152 nan 8.280 nan 0.000 0.505 94 N N 0.048 118.507 118.700 -0.401 0.000 2.309 94 N HA -0.147 4.563 4.740 -0.050 0.000 0.182 94 N C 1.887 177.205 175.510 -0.320 0.000 1.018 94 N CA 1.415 54.202 53.050 -0.439 0.000 0.876 94 N CB -0.272 38.129 38.487 -0.143 0.000 0.972 94 N HN 0.330 nan 8.380 nan 0.000 0.434 95 V N 2.045 121.825 119.914 -0.223 0.000 2.261 95 V HA -0.161 3.929 4.120 -0.050 0.000 0.246 95 V C 2.234 178.190 176.094 -0.230 0.000 1.047 95 V CA 1.472 63.674 62.300 -0.164 0.000 1.015 95 V CB -0.325 31.460 31.823 -0.064 0.000 0.642 95 V HN 0.210 nan 8.190 nan 0.000 0.446 96 E N 0.121 120.117 120.200 -0.341 0.000 2.110 96 E HA -0.245 4.075 4.350 -0.050 0.000 0.193 96 E C 2.165 178.590 176.600 -0.293 0.000 0.988 96 E CA 1.232 57.440 56.400 -0.320 0.000 0.804 96 E CB -0.259 29.191 29.700 -0.416 0.000 0.745 96 E HN 0.598 nan 8.360 nan 0.000 0.458 97 K N 0.628 120.763 120.400 -0.441 0.000 2.026 97 K HA -0.137 4.153 4.320 -0.050 0.000 0.208 97 K C 2.130 178.593 176.600 -0.227 0.000 1.048 97 K CA 0.826 56.888 56.287 -0.376 0.000 0.929 97 K CB -0.090 32.054 32.500 -0.593 0.000 0.713 97 K HN 0.054 nan 8.250 nan 0.000 0.439 98 L N 1.728 122.818 121.223 -0.222 0.000 2.093 98 L HA -0.109 4.201 4.340 -0.050 0.000 0.208 98 L C 2.089 178.879 176.870 -0.134 0.000 1.085 98 L CA 1.467 56.208 54.840 -0.165 0.000 0.755 98 L CB -0.670 41.292 42.059 -0.163 0.000 0.904 98 L HN 0.321 nan 8.230 nan 0.000 0.435 99 I N -0.421 120.072 120.570 -0.128 0.000 2.179 99 I HA -0.227 3.913 4.170 -0.050 0.000 0.242 99 I C 2.551 178.626 176.117 -0.070 0.000 1.088 99 I CA 1.272 62.518 61.300 -0.091 0.000 1.357 99 I CB -0.783 37.170 38.000 -0.079 0.000 1.051 99 I HN 0.313 nan 8.210 nan 0.000 0.409 100 G N -0.132 108.622 108.800 -0.077 0.000 2.440 100 G HA2 -0.258 3.672 3.960 -0.050 0.000 0.218 100 G HA3 -0.258 3.672 3.960 -0.050 0.000 0.218 100 G C 1.560 176.438 174.900 -0.037 0.000 1.154 100 G CA 0.528 45.602 45.100 -0.044 0.000 0.767 100 G HN 0.404 nan 8.290 nan 0.000 0.552 101 Q N 0.181 119.942 119.800 -0.064 0.000 2.016 101 Q HA 0.037 4.347 4.340 -0.050 0.000 0.200 101 Q C 3.075 179.035 176.000 -0.067 0.000 0.978 101 Q CA 1.269 57.035 55.803 -0.062 0.000 0.833 101 Q CB -0.338 28.352 28.738 -0.080 0.000 0.895 101 Q HN 0.441 nan 8.270 nan 0.000 0.427 102 A N 1.365 124.133 122.820 -0.086 0.000 1.917 102 A HA -0.261 4.029 4.320 -0.050 0.000 0.219 102 A C 1.962 179.498 177.584 -0.080 0.000 1.182 102 A CA 1.627 53.606 52.037 -0.096 0.000 0.633 102 A CB -0.484 18.453 19.000 -0.104 0.000 0.819 102 A HN 0.261 nan 8.150 nan 0.000 0.448 103 E N -0.162 120.014 120.200 -0.041 0.000 2.150 103 E HA -0.159 4.161 4.350 -0.050 0.000 0.193 103 E C 1.435 178.080 176.600 0.074 0.000 0.985 103 E CA 1.193 57.592 56.400 -0.002 0.000 0.814 103 E CB -0.312 29.429 29.700 0.068 0.000 0.752 103 E HN 0.573 nan 8.360 nan 0.000 0.466 104 D N 0.636 121.071 120.400 0.059 0.000 2.117 104 D HA -0.140 4.470 4.640 -0.050 0.000 0.197 104 D C 1.988 178.303 176.300 0.025 0.000 0.987 104 D CA 0.438 54.481 54.000 0.072 0.000 0.829 104 D CB -0.241 40.572 40.800 0.021 0.000 0.961 104 D HN 0.089 nan 8.370 nan 0.000 0.460 105 L N 1.245 122.444 121.223 -0.040 0.000 2.017 105 L HA -0.161 4.149 4.340 -0.050 0.000 0.208 105 L C 2.098 178.899 176.870 -0.116 0.000 1.073 105 L CA 1.817 56.611 54.840 -0.077 0.000 0.745 105 L CB -0.791 41.203 42.059 -0.108 0.000 0.894 105 L HN -0.123 nan 8.230 nan 0.000 0.432 106 E N -1.154 118.925 120.200 -0.202 0.000 2.097 106 E HA -0.275 4.045 4.350 -0.050 0.000 0.196 106 E C 2.229 178.413 176.600 -0.693 0.000 1.000 106 E CA 1.678 57.812 56.400 -0.442 0.000 0.804 106 E CB -0.227 29.171 29.700 -0.503 0.000 0.740 106 E HN 0.614 nan 8.360 nan 0.000 0.454 107 H N 0.007 118.894 119.070 -0.306 0.000 2.387 107 H HA -0.068 4.458 4.556 -0.050 0.000 0.299 107 H C 1.871 177.174 175.328 -0.041 0.000 1.090 107 H CA 1.529 57.517 56.048 -0.100 0.000 1.332 107 H CB 0.186 29.961 29.762 0.021 0.000 1.386 107 H HN 0.255 nan 8.280 nan 0.000 0.516 108 E N 0.467 120.691 120.200 0.041 0.000 2.051 108 E HA -0.183 4.137 4.350 -0.050 0.000 0.192 108 E C 2.192 178.794 176.600 0.003 0.000 0.991 108 E CA 0.727 57.139 56.400 0.019 0.000 0.799 108 E CB -0.818 28.878 29.700 -0.007 0.000 0.748 108 E HN 0.547 nan 8.360 nan 0.000 0.449 109 Y N 1.068 121.273 120.300 -0.158 0.000 2.128 109 Y HA -0.309 4.211 4.550 -0.050 0.000 0.284 109 Y C 2.109 177.975 175.900 -0.057 0.000 1.154 109 Y CA 1.590 59.595 58.100 -0.158 0.000 1.149 109 Y CB -0.586 37.731 38.460 -0.237 0.000 0.976 109 Y HN -0.023 nan 8.280 nan 0.000 0.505 110 Y N 1.127 121.294 120.300 -0.221 0.000 2.298 110 Y HA -0.233 4.287 4.550 -0.051 0.000 0.287 110 Y C 2.240 178.001 175.900 -0.233 0.000 1.164 110 Y CA 1.281 59.213 58.100 -0.281 0.000 1.229 110 Y CB -0.870 37.541 38.460 -0.082 0.000 0.977 110 Y HN 0.238 nan 8.280 nan 0.000 0.538 111 K N -0.630 119.773 120.400 0.005 0.000 2.280 111 K HA -0.134 4.156 4.320 -0.050 0.000 0.202 111 K C 1.894 178.442 176.600 -0.088 0.000 1.047 111 K CA 1.695 57.969 56.287 -0.021 0.000 0.942 111 K CB -0.334 32.163 32.500 -0.005 0.000 0.739 111 K HN 0.453 nan 8.250 nan 0.000 0.457 112 T N -1.553 112.894 114.554 -0.179 0.000 3.081 112 T HA 0.161 4.481 4.350 -0.050 0.000 0.250 112 T C 0.783 175.354 174.700 -0.215 0.000 1.100 112 T CA -0.201 61.787 62.100 -0.186 0.000 1.038 112 T CB 0.031 68.773 68.868 -0.210 0.000 0.962 112 T HN -0.065 nan 8.240 nan 0.000 0.516 113 L N 2.579 123.645 121.223 -0.261 0.000 2.418 113 L HA 0.350 4.660 4.340 -0.050 0.000 0.265 113 L C 1.199 177.980 176.870 -0.148 0.000 1.143 113 L CA -0.783 53.912 54.840 -0.243 0.000 0.809 113 L CB 0.584 42.477 42.059 -0.275 0.000 1.124 113 L HN 0.459 nan 8.230 nan 0.000 0.456 114 M N 0.213 119.735 119.600 -0.131 0.000 2.137 114 M HA -0.256 4.194 4.480 -0.050 0.000 0.185 114 M C -1.078 175.171 176.300 -0.086 0.000 0.597 114 M CA 1.366 56.602 55.300 -0.107 0.000 0.426 114 M CB -1.952 30.584 32.600 -0.107 0.000 1.006 114 M HN 0.501 nan 8.290 nan 0.000 0.922 115 K N 1.284 121.634 120.400 -0.083 0.000 2.281 115 K HA 0.761 5.051 4.320 -0.050 0.000 0.242 115 K C -2.171 174.394 176.600 -0.058 0.000 0.971 115 K CA -1.721 54.527 56.287 -0.064 0.000 0.834 115 K CB 1.514 33.978 32.500 -0.060 0.000 1.181 115 K HN 0.192 nan 8.250 nan 0.000 0.435 116 P HA -0.044 nan 4.420 nan 0.000 0.269 116 P C -0.645 176.633 177.300 -0.037 0.000 1.215 116 P CA -0.097 62.978 63.100 -0.042 0.000 0.780 116 P CB 0.476 32.156 31.700 -0.034 0.000 0.898 117 E N 1.196 121.376 120.200 -0.033 0.000 2.037 117 E HA -0.099 4.221 4.350 -0.050 0.000 0.253 117 E C 0.220 176.808 176.600 -0.019 0.000 1.265 117 E CA 0.446 56.831 56.400 -0.025 0.000 0.972 117 E CB -0.083 29.604 29.700 -0.022 0.000 1.054 117 E HN 0.526 nan 8.360 nan 0.000 0.432 118 E N 2.632 122.821 120.200 -0.018 0.000 1.749 118 E HA -0.124 4.196 4.350 -0.050 0.000 0.252 118 E C 0.745 177.336 176.600 -0.014 0.000 1.061 118 E CA 0.426 56.818 56.400 -0.013 0.000 1.692 118 E CB -0.679 29.013 29.700 -0.013 0.000 3.860 118 E HN 0.298 nan 8.360 nan 0.000 0.932 119 E N 1.521 121.710 120.200 -0.019 0.000 2.106 119 E HA -0.050 4.270 4.350 -0.050 0.000 0.192 119 E C 1.558 178.143 176.600 -0.025 0.000 0.984 119 E CA 1.499 57.887 56.400 -0.020 0.000 0.806 119 E CB -0.055 29.631 29.700 -0.023 0.000 0.750 119 E HN 0.235 nan 8.360 nan 0.000 0.458 120 K N 0.588 120.969 120.400 -0.031 0.000 2.103 120 K HA -0.235 4.055 4.320 -0.050 0.000 0.207 120 K C 1.812 178.396 176.600 -0.027 0.000 1.048 120 K CA 1.548 57.812 56.287 -0.039 0.000 0.930 120 K CB 0.028 32.503 32.500 -0.043 0.000 0.716 120 K HN 0.138 nan 8.250 nan 0.000 0.444 121 Q N -0.607 119.184 119.800 -0.015 0.000 2.331 121 Q HA -0.043 4.267 4.340 -0.050 0.000 0.203 121 Q C 2.236 178.235 176.000 -0.001 0.000 0.944 121 Q CA 1.323 57.123 55.803 -0.005 0.000 0.892 121 Q CB 0.222 28.961 28.738 0.001 0.000 0.983 121 Q HN 0.347 nan 8.270 nan 0.000 0.482 122 K N 0.573 120.970 120.400 -0.005 0.000 2.155 122 K HA -0.091 4.199 4.320 -0.050 0.000 0.203 122 K C 1.620 178.217 176.600 -0.005 0.000 1.052 122 K CA 1.078 57.364 56.287 -0.002 0.000 0.948 122 K CB -0.367 32.131 32.500 -0.004 0.000 0.728 122 K HN 0.041 nan 8.250 nan 0.000 0.448 123 I N 0.870 121.432 120.570 -0.014 0.000 2.277 123 I HA 0.022 4.162 4.170 -0.050 0.000 0.243 123 I C 2.335 178.440 176.117 -0.020 0.000 1.094 123 I CA 0.145 61.434 61.300 -0.019 0.000 1.393 123 I CB -0.239 37.742 38.000 -0.031 0.000 1.078 123 I HN 0.243 nan 8.210 nan 0.000 0.417 124 I N 0.560 121.117 120.570 -0.022 0.000 2.113 124 I HA -0.411 3.729 4.170 -0.050 0.000 0.242 124 I C 2.590 178.702 176.117 -0.009 0.000 1.064 124 I CA 1.735 63.023 61.300 -0.020 0.000 1.320 124 I CB -0.411 37.585 38.000 -0.008 0.000 1.028 124 I HN 0.257 nan 8.210 nan 0.000 0.406 125 K N 0.904 121.309 120.400 0.008 0.000 2.097 125 K HA -0.269 4.021 4.320 -0.050 0.000 0.206 125 K C 2.087 178.701 176.600 0.024 0.000 1.049 125 K CA 1.817 58.119 56.287 0.025 0.000 0.933 125 K CB -0.132 32.384 32.500 0.027 0.000 0.717 125 K HN 0.355 nan 8.250 nan 0.000 0.442 126 E N 1.073 121.279 120.200 0.011 0.000 2.047 126 E HA -0.184 4.136 4.350 -0.050 0.000 0.191 126 E C 2.142 178.746 176.600 0.008 0.000 0.987 126 E CA 1.508 57.914 56.400 0.011 0.000 0.799 126 E CB -0.227 29.476 29.700 0.005 0.000 0.752 126 E HN 0.585 nan 8.360 nan 0.000 0.449 127 I N -1.450 119.113 120.570 -0.011 0.000 2.406 127 I HA -0.145 3.995 4.170 -0.050 0.000 0.249 127 I C 2.196 178.286 176.117 -0.045 0.000 1.122 127 I CA 0.837 62.121 61.300 -0.026 0.000 1.431 127 I CB -0.344 37.631 38.000 -0.041 0.000 1.087 127 I HN 0.043 nan 8.210 nan 0.000 0.424 128 L N 1.279 122.464 121.223 -0.063 0.000 2.275 128 L HA -0.086 4.224 4.340 -0.050 0.000 0.215 128 L C 1.258 178.207 176.870 0.131 0.000 1.119 128 L CA 1.403 56.186 54.840 -0.095 0.000 0.790 128 L CB -0.744 41.255 42.059 -0.100 0.000 0.919 128 L HN 0.377 nan 8.230 nan 0.000 0.443 129 N N -0.736 118.026 118.700 0.103 0.000 2.268 129 N HA 0.084 4.793 4.740 -0.050 0.000 0.204 129 N C 0.797 176.357 175.510 0.084 0.000 1.124 129 N CA 0.344 53.464 53.050 0.118 0.000 0.838 129 N CB 0.757 39.298 38.487 0.090 0.000 0.994 129 N HN 0.231 nan 8.380 nan 0.000 0.489 130 G N 0.271 109.108 108.800 0.061 0.000 3.069 130 G HA2 0.100 4.030 3.960 -0.050 0.000 0.205 130 G HA3 0.100 4.030 3.960 -0.050 0.000 0.205 130 G C 0.651 175.576 174.900 0.041 0.000 1.771 130 G CA -0.211 44.915 45.100 0.043 0.000 0.739 130 G HN -0.063 nan 8.290 nan 0.000 0.784 131 K N 0.014 120.426 120.400 0.019 0.000 2.283 131 K HA 0.052 4.342 4.320 -0.050 0.000 0.202 131 K C 2.499 179.101 176.600 0.002 0.000 1.048 131 K CA 0.495 56.790 56.287 0.013 0.000 0.948 131 K CB -0.124 32.379 32.500 0.005 0.000 0.742 131 K HN 0.134 nan 8.250 nan 0.000 0.458 132 V N 2.244 122.145 119.914 -0.022 0.000 2.220 132 V HA -0.225 3.865 4.120 -0.050 0.000 0.246 132 V C -0.918 175.182 176.094 0.011 0.000 1.049 132 V CA 2.042 64.298 62.300 -0.072 0.000 1.003 132 V CB -1.161 30.529 31.823 -0.222 0.000 0.634 132 V HN 0.254 nan 8.190 nan 0.000 0.444 133 P HA -0.101 nan 4.420 nan 0.000 0.216 133 P C 1.923 179.323 177.300 0.167 0.000 1.150 133 P CA 1.422 64.696 63.100 0.289 0.000 0.837 133 P CB -0.153 31.767 31.700 0.367 0.000 0.786 134 V N 0.255 120.233 119.914 0.106 0.000 2.287 134 V HA -0.232 3.858 4.120 -0.050 0.000 0.248 134 V C 2.766 178.881 176.094 0.035 0.000 1.053 134 V CA 1.732 64.074 62.300 0.069 0.000 1.027 134 V CB -1.233 30.619 31.823 0.048 0.000 0.646 134 V HN 0.030 nan 8.190 nan 0.000 0.447 135 L N -1.145 120.080 121.223 0.003 0.000 2.109 135 L HA -0.101 4.209 4.340 -0.050 0.000 0.207 135 L C 2.339 179.164 176.870 -0.076 0.000 1.086 135 L CA 1.095 55.915 54.840 -0.034 0.000 0.760 135 L CB -0.419 41.611 42.059 -0.048 0.000 0.910 135 L HN 0.289 nan 8.230 nan 0.000 0.437 136 L N -0.451 120.699 121.223 -0.121 0.000 2.046 136 L HA -0.224 4.086 4.340 -0.050 0.000 0.208 136 L C 2.190 178.963 176.870 -0.161 0.000 1.077 136 L CA 1.054 55.717 54.840 -0.295 0.000 0.747 136 L CB -0.573 41.083 42.059 -0.671 0.000 0.896 136 L HN 0.254 nan 8.230 nan 0.000 0.432 137 D N 0.337 120.764 120.400 0.045 0.000 2.104 137 D HA -0.186 4.424 4.640 -0.050 0.000 0.194 137 D C 2.232 178.563 176.300 0.053 0.000 0.994 137 D CA 1.338 55.420 54.000 0.138 0.000 0.830 137 D CB -0.158 40.731 40.800 0.150 0.000 0.959 137 D HN 0.267 nan 8.370 nan 0.000 0.452 138 I N 0.406 120.985 120.570 0.015 0.000 2.208 138 I HA -0.245 3.895 4.170 -0.050 0.000 0.245 138 I C 2.303 178.404 176.117 -0.028 0.000 1.097 138 I CA 0.771 62.069 61.300 -0.003 0.000 1.363 138 I CB -0.117 37.877 38.000 -0.011 0.000 1.051 138 I HN -0.015 nan 8.210 nan 0.000 0.413 139 I N -0.373 120.161 120.570 -0.060 0.000 2.226 139 I HA -0.364 3.776 4.170 -0.050 0.000 0.245 139 I C 2.808 178.883 176.117 -0.069 0.000 1.100 139 I CA 1.097 62.342 61.300 -0.092 0.000 1.374 139 I CB -0.402 37.514 38.000 -0.140 0.000 1.057 139 I HN 0.429 nan 8.210 nan 0.000 0.413 140 C N 1.145 120.427 119.300 -0.031 0.000 2.393 140 C HA -0.190 4.240 4.460 -0.050 0.000 0.276 140 C C 2.884 177.888 174.990 0.023 0.000 1.215 140 C CA 1.335 60.368 59.018 0.026 0.000 1.743 140 C CB -0.960 26.857 27.740 0.127 0.000 2.044 140 C HN 0.459 nan 8.230 nan 0.000 0.464 141 E N 0.508 120.722 120.200 0.024 0.000 2.077 141 E HA -0.126 4.194 4.350 -0.050 0.000 0.193 141 E C 2.401 179.003 176.600 0.003 0.000 0.989 141 E CA 1.432 57.844 56.400 0.020 0.000 0.800 141 E CB -0.691 29.023 29.700 0.023 0.000 0.746 141 E HN 0.653 nan 8.360 nan 0.000 0.452 142 S N 1.206 116.895 115.700 -0.018 0.000 2.370 142 S HA -0.122 4.318 4.470 -0.050 0.000 0.226 142 S C 2.150 176.728 174.600 -0.037 0.000 1.033 142 S CA 0.848 59.026 58.200 -0.037 0.000 1.011 142 S CB -0.263 62.894 63.200 -0.071 0.000 0.852 142 S HN 0.193 nan 8.310 nan 0.000 0.457 143 L N 1.149 122.347 121.223 -0.043 0.000 2.017 143 L HA -0.139 4.171 4.340 -0.050 0.000 0.208 143 L C 2.452 179.327 176.870 0.007 0.000 1.073 143 L CA 1.268 56.089 54.840 -0.031 0.000 0.745 143 L CB -0.512 41.525 42.059 -0.037 0.000 0.894 143 L HN 0.269 nan 8.230 nan 0.000 0.432 144 K N 0.176 120.586 120.400 0.016 0.000 2.113 144 K HA -0.193 4.097 4.320 -0.050 0.000 0.208 144 K C 1.951 178.564 176.600 0.022 0.000 1.047 144 K CA 1.541 57.843 56.287 0.025 0.000 0.928 144 K CB -0.281 32.236 32.500 0.027 0.000 0.716 144 K HN 0.310 nan 8.250 nan 0.000 0.446 145 A N 1.174 124.003 122.820 0.016 0.000 2.206 145 A HA -0.003 4.287 4.320 -0.050 0.000 0.211 145 A C 1.049 178.645 177.584 0.020 0.000 1.158 145 A CA 0.071 52.120 52.037 0.019 0.000 0.761 145 A CB -0.067 18.945 19.000 0.021 0.000 0.801 145 A HN 0.195 nan 8.150 nan 0.000 0.473 146 S N 0.080 115.789 115.700 0.017 0.000 2.563 146 S HA 0.150 4.590 4.470 -0.050 0.000 0.284 146 S C 1.621 176.237 174.600 0.026 0.000 1.331 146 S CA 0.517 58.730 58.200 0.020 0.000 1.047 146 S CB 0.539 63.755 63.200 0.026 0.000 0.859 146 S HN 0.678 nan 8.310 nan 0.000 0.514 147 T N 1.690 116.261 114.554 0.028 0.000 3.118 147 T HA 0.346 4.666 4.350 -0.050 0.000 0.260 147 T C 0.846 175.562 174.700 0.026 0.000 1.139 147 T CA 0.369 62.485 62.100 0.027 0.000 1.085 147 T CB -0.214 68.671 68.868 0.029 0.000 0.934 147 T HN 0.710 nan 8.240 nan 0.000 0.518 148 G N 1.005 109.822 108.800 0.029 0.000 3.135 148 G HA2 0.492 4.422 3.960 -0.050 0.000 0.278 148 G HA3 0.492 4.422 3.960 -0.050 0.000 0.278 148 G C 0.151 175.073 174.900 0.037 0.000 1.302 148 G CA -0.443 44.675 45.100 0.030 0.000 0.880 148 G HN 0.190 nan 8.290 nan 0.000 0.574 149 K N -0.925 119.496 120.400 0.035 0.000 2.426 149 K HA 0.280 4.570 4.320 -0.050 0.000 0.193 149 K C 0.369 177.007 176.600 0.063 0.000 1.028 149 K CA 0.205 56.515 56.287 0.039 0.000 1.047 149 K CB -0.040 32.472 32.500 0.020 0.000 0.821 149 K HN 0.256 nan 8.250 nan 0.000 0.513 150 L N -0.074 121.194 121.223 0.074 0.000 2.347 150 L HA 0.393 4.703 4.340 -0.050 0.000 0.268 150 L C 1.583 178.551 176.870 0.163 0.000 1.019 150 L CA -0.589 54.334 54.840 0.138 0.000 0.806 150 L CB 1.034 43.140 42.059 0.079 0.000 1.339 150 L HN -0.007 nan 8.230 nan 0.000 0.463 151 A N 0.620 123.566 122.820 0.209 0.000 1.903 151 A HA -0.059 4.231 4.320 -0.050 0.000 0.219 151 A C 0.703 178.289 177.584 0.003 0.000 1.191 151 A CA 1.539 53.587 52.037 0.018 0.000 0.638 151 A CB -0.354 18.605 19.000 -0.068 0.000 0.823 151 A HN 0.322 nan 8.150 nan 0.000 0.451 152 V N -1.482 118.446 119.914 0.024 0.000 2.525 152 V HA 0.612 4.702 4.120 -0.050 0.000 0.299 152 V C 0.748 176.861 176.094 0.032 0.000 1.034 152 V CA -0.376 61.933 62.300 0.014 0.000 0.863 152 V CB 0.273 32.094 31.823 -0.002 0.000 0.999 152 V HN 1.417 nan 8.190 nan 0.000 0.423 153 G N 4.619 113.437 108.800 0.031 0.000 2.564 153 G HA2 -0.290 3.640 3.960 -0.050 0.000 0.273 153 G HA3 -0.290 3.640 3.960 -0.050 0.000 0.273 153 G C 0.252 175.171 174.900 0.033 0.000 1.242 153 G CA 0.874 45.993 45.100 0.032 0.000 0.951 153 G HN 0.788 nan 8.290 nan 0.000 0.564 154 D N -0.037 120.380 120.400 0.028 0.000 2.441 154 D HA 0.248 4.858 4.640 -0.050 0.000 0.210 154 D C 0.927 177.238 176.300 0.019 0.000 1.102 154 D CA 0.508 54.521 54.000 0.023 0.000 0.840 154 D CB 0.144 40.954 40.800 0.017 0.000 0.990 154 D HN 0.416 nan 8.370 nan 0.000 0.505 155 K N -0.031 120.383 120.400 0.024 0.000 2.221 155 K HA 0.444 4.734 4.320 -0.050 0.000 0.243 155 K C -0.615 176.002 176.600 0.029 0.000 0.968 155 K CA -1.041 55.259 56.287 0.022 0.000 0.846 155 K CB 2.775 35.289 32.500 0.023 0.000 1.141 155 K HN -0.255 nan 8.250 nan 0.000 0.434 156 V N 2.220 122.148 119.914 0.023 0.000 2.599 156 V HA 0.033 4.123 4.120 -0.050 0.000 0.300 156 V C 0.581 176.696 176.094 0.035 0.000 1.034 156 V CA 0.378 62.692 62.300 0.024 0.000 1.115 156 V CB 0.536 32.364 31.823 0.008 0.000 0.934 156 V HN 1.007 nan 8.190 nan 0.000 0.485 157 T N 2.007 116.584 114.554 0.037 0.000 2.865 157 T HA 0.465 4.785 4.350 -0.050 0.000 0.294 157 T C 0.504 175.217 174.700 0.022 0.000 1.119 157 T CA -0.711 61.410 62.100 0.034 0.000 1.007 157 T CB 1.405 70.294 68.868 0.035 0.000 1.225 157 T HN 0.246 nan 8.240 nan 0.000 0.515 158 L N 1.621 122.853 121.223 0.014 0.000 2.079 158 L HA 0.103 4.413 4.340 -0.050 0.000 0.210 158 L C 2.796 179.659 176.870 -0.011 0.000 1.081 158 L CA 2.615 57.454 54.840 -0.001 0.000 0.752 158 L CB -1.493 40.567 42.059 0.002 0.000 0.896 158 L HN 0.952 nan 8.230 nan 0.000 0.433 159 A N -0.647 122.162 122.820 -0.019 0.000 1.903 159 A HA -0.299 3.991 4.320 -0.050 0.000 0.219 159 A C 2.042 179.609 177.584 -0.028 0.000 1.191 159 A CA 2.194 54.203 52.037 -0.046 0.000 0.638 159 A CB -0.953 18.008 19.000 -0.064 0.000 0.823 159 A HN 0.584 nan 8.150 nan 0.000 0.451 160 D N -0.043 120.384 120.400 0.044 0.000 2.123 160 D HA -0.144 4.465 4.640 -0.050 0.000 0.196 160 D C 2.010 178.387 176.300 0.129 0.000 0.992 160 D CA 1.565 55.670 54.000 0.174 0.000 0.833 160 D CB -0.312 40.596 40.800 0.180 0.000 0.954 160 D HN 0.531 nan 8.370 nan 0.000 0.455 161 L N 0.436 121.685 121.223 0.043 0.000 2.072 161 L HA -0.082 4.228 4.340 -0.050 0.000 0.205 161 L C 2.666 179.526 176.870 -0.017 0.000 1.079 161 L CA 0.430 55.275 54.840 0.009 0.000 0.752 161 L CB -0.556 41.491 42.059 -0.021 0.000 0.906 161 L HN -0.115 nan 8.230 nan 0.000 0.436 162 V N 0.357 120.253 119.914 -0.031 0.000 2.392 162 V HA -0.277 3.813 4.120 -0.050 0.000 0.249 162 V C 2.448 178.496 176.094 -0.077 0.000 1.059 162 V CA 1.604 63.873 62.300 -0.053 0.000 1.051 162 V CB -0.393 31.399 31.823 -0.051 0.000 0.658 162 V HN 0.304 nan 8.190 nan 0.000 0.455 163 L N -0.218 120.961 121.223 -0.074 0.000 2.005 163 L HA -0.106 4.204 4.340 -0.050 0.000 0.207 163 L C 2.276 179.095 176.870 -0.085 0.000 1.072 163 L CA 1.860 56.633 54.840 -0.111 0.000 0.744 163 L CB -0.690 41.253 42.059 -0.195 0.000 0.895 163 L HN 0.122 nan 8.230 nan 0.000 0.433 164 I N 0.498 121.060 120.570 -0.014 0.000 2.113 164 I HA -0.352 3.788 4.170 -0.050 0.000 0.242 164 I C 2.727 178.778 176.117 -0.109 0.000 1.064 164 I CA 1.765 63.052 61.300 -0.021 0.000 1.320 164 I CB -2.007 36.005 38.000 0.019 0.000 1.028 164 I HN 0.386 nan 8.210 nan 0.000 0.406 165 A N 0.061 122.799 122.820 -0.136 0.000 1.908 165 A HA -0.188 4.102 4.320 -0.050 0.000 0.218 165 A C 2.626 179.939 177.584 -0.452 0.000 1.181 165 A CA 2.113 53.988 52.037 -0.269 0.000 0.627 165 A CB -1.135 17.750 19.000 -0.191 0.000 0.818 165 A HN 0.308 nan 8.150 nan 0.000 0.445 166 V N 0.104 119.847 119.914 -0.284 0.000 2.453 166 V HA -0.139 3.951 4.120 -0.050 0.000 0.247 166 V C 2.172 178.120 176.094 -0.242 0.000 1.048 166 V CA 1.651 63.795 62.300 -0.260 0.000 1.049 166 V CB -0.463 31.257 31.823 -0.172 0.000 0.672 166 V HN 0.489 nan 8.190 nan 0.000 0.457 167 I N 0.555 121.005 120.570 -0.200 0.000 2.226 167 I HA -0.163 3.977 4.170 -0.050 0.000 0.245 167 I C 2.292 178.318 176.117 -0.151 0.000 1.100 167 I CA 1.704 62.909 61.300 -0.160 0.000 1.374 167 I CB -1.549 36.375 38.000 -0.127 0.000 1.057 167 I HN 0.349 nan 8.210 nan 0.000 0.413 168 D N -0.091 120.196 120.400 -0.187 0.000 2.149 168 D HA -0.196 4.414 4.640 -0.050 0.000 0.198 168 D C 2.156 178.354 176.300 -0.169 0.000 0.990 168 D CA 1.186 55.086 54.000 -0.168 0.000 0.839 168 D CB -0.288 40.392 40.800 -0.200 0.000 0.948 168 D HN 0.357 nan 8.370 nan 0.000 0.460 169 H N -0.076 118.797 119.070 -0.329 0.000 2.353 169 H HA -0.011 4.515 4.556 -0.050 0.000 0.300 169 H C 2.402 177.484 175.328 -0.410 0.000 1.090 169 H CA 0.487 56.152 56.048 -0.638 0.000 1.327 169 H CB -0.585 28.438 29.762 -1.232 0.000 1.383 169 H HN 0.021 nan 8.280 nan 0.000 0.508 170 V N 1.029 120.852 119.914 -0.151 0.000 2.287 170 V HA -0.256 3.834 4.120 -0.050 0.000 0.248 170 V C 2.654 178.724 176.094 -0.041 0.000 1.053 170 V CA 2.425 64.660 62.300 -0.109 0.000 1.027 170 V CB -0.925 30.808 31.823 -0.150 0.000 0.646 170 V HN 0.648 nan 8.190 nan 0.000 0.447 171 T N -2.795 111.752 114.554 -0.011 0.000 2.962 171 T HA -0.165 4.155 4.350 -0.050 0.000 0.270 171 T C 1.417 176.148 174.700 0.052 0.000 1.088 171 T CA 1.279 63.406 62.100 0.046 0.000 1.127 171 T CB -0.417 68.479 68.868 0.047 0.000 0.883 171 T HN 0.413 nan 8.240 nan 0.000 0.493 172 D N 1.335 121.762 120.400 0.045 0.000 2.264 172 D HA 0.050 4.660 4.640 -0.050 0.000 0.208 172 D C 1.938 178.299 176.300 0.102 0.000 0.966 172 D CA 0.650 54.701 54.000 0.084 0.000 0.864 172 D CB -0.125 40.753 40.800 0.130 0.000 0.933 172 D HN 0.434 nan 8.370 nan 0.000 0.499 173 L N -0.532 120.748 121.223 0.094 0.000 2.202 173 L HA 0.071 4.381 4.340 -0.050 0.000 0.205 173 L C 0.469 177.375 176.870 0.059 0.000 1.083 173 L CA 0.521 55.406 54.840 0.075 0.000 0.790 173 L CB 0.245 42.334 42.059 0.050 0.000 0.942 173 L HN -0.132 nan 8.230 nan 0.000 0.452 174 D N -0.767 119.678 120.400 0.075 0.000 2.478 174 D HA 0.160 4.770 4.640 -0.050 0.000 0.240 174 D C 0.342 176.735 176.300 0.155 0.000 1.364 174 D CA -0.403 53.677 54.000 0.133 0.000 0.987 174 D CB 1.265 42.198 40.800 0.222 0.000 1.328 174 D HN -0.167 nan 8.370 nan 0.000 0.584 175 K N 1.468 121.938 120.400 0.117 0.000 2.211 175 K HA -0.061 4.229 4.320 -0.050 0.000 0.204 175 K C 1.105 177.782 176.600 0.127 0.000 1.047 175 K CA 1.127 57.477 56.287 0.105 0.000 0.935 175 K CB 0.225 32.770 32.500 0.074 0.000 0.728 175 K HN 0.356 nan 8.250 nan 0.000 0.452 176 E N -0.404 119.880 120.200 0.140 0.000 2.474 176 E HA 0.040 4.360 4.350 -0.050 0.000 0.195 176 E C 1.155 177.844 176.600 0.150 0.000 1.039 176 E CA -0.063 56.410 56.400 0.120 0.000 0.881 176 E CB -0.145 29.601 29.700 0.076 0.000 0.970 176 E HN 0.261 nan 8.360 nan 0.000 0.486 177 F N 1.045 121.047 119.950 0.087 0.000 2.161 177 F HA -0.169 4.328 4.527 -0.050 0.000 0.300 177 F C 1.521 177.425 175.800 0.173 0.000 1.089 177 F CA 1.206 59.271 58.000 0.109 0.000 1.282 177 F CB 0.220 39.275 39.000 0.091 0.000 1.010 177 F HN -0.037 nan 8.300 nan 0.000 0.485 178 L N -0.340 121.058 121.223 0.292 0.000 2.653 178 L HA 0.132 4.442 4.340 -0.050 0.000 0.231 178 L C 0.509 177.570 176.870 0.320 0.000 1.153 178 L CA 0.192 55.239 54.840 0.344 0.000 0.933 178 L CB -0.640 41.600 42.059 0.302 0.000 1.175 178 L HN -0.218 nan 8.230 nan 0.000 0.473 179 T N 0.848 115.492 114.554 0.150 0.000 2.784 179 T HA 0.354 4.674 4.350 -0.050 0.000 0.291 179 T C 1.253 175.945 174.700 -0.012 0.000 0.942 179 T CA 0.800 62.938 62.100 0.063 0.000 1.161 179 T CB 0.442 69.330 68.868 0.032 0.000 0.885 179 T HN 0.560 nan 8.240 nan 0.000 0.534 180 G N 3.320 112.090 108.800 -0.050 0.000 2.159 180 G HA2 -0.221 3.709 3.960 -0.050 0.000 0.256 180 G HA3 -0.221 3.709 3.960 -0.050 0.000 0.256 180 G C 0.055 174.898 174.900 -0.095 0.000 0.977 180 G CA 0.219 45.269 45.100 -0.083 0.000 0.652 180 G HN 0.646 nan 8.290 nan 0.000 0.531 181 K N -1.925 118.447 120.400 -0.047 0.000 2.409 181 K HA 0.572 4.862 4.320 -0.050 0.000 0.252 181 K C 0.183 176.801 176.600 0.031 0.000 1.036 181 K CA -1.255 54.912 56.287 -0.200 0.000 0.871 181 K CB 1.218 33.418 32.500 -0.501 0.000 1.374 181 K HN 0.280 nan 8.250 nan 0.000 0.459 182 Y N -0.718 119.643 120.300 0.101 0.000 3.001 182 Y HA -0.205 4.315 4.550 -0.049 0.000 0.207 182 Y C -1.630 174.384 175.900 0.190 0.000 1.231 182 Y CA -0.498 57.659 58.100 0.096 0.000 1.024 182 Y CB -1.780 36.696 38.460 0.027 0.000 1.267 182 Y HN 0.561 nan 8.280 nan 0.000 0.501 183 P HA -0.221 nan 4.420 nan 0.000 0.217 183 P C 1.172 178.600 177.300 0.214 0.000 1.151 183 P CA 2.015 65.255 63.100 0.232 0.000 0.849 183 P CB 0.327 32.087 31.700 0.100 0.000 0.787 184 E N -0.523 119.775 120.200 0.164 0.000 2.153 184 E HA -0.113 4.207 4.350 -0.050 0.000 0.194 184 E C 2.166 178.841 176.600 0.124 0.000 0.988 184 E CA 0.812 57.287 56.400 0.125 0.000 0.811 184 E CB -0.955 28.802 29.700 0.095 0.000 0.746 184 E HN 0.311 nan 8.360 nan 0.000 0.466 185 I N 0.320 120.951 120.570 0.101 0.000 2.193 185 I HA -0.250 3.890 4.170 -0.050 0.000 0.240 185 I C 2.191 178.325 176.117 0.029 0.000 1.084 185 I CA 1.034 62.342 61.300 0.013 0.000 1.365 185 I CB -0.300 37.635 38.000 -0.108 0.000 1.064 185 I HN 0.234 nan 8.210 nan 0.000 0.410 186 H N 0.615 119.751 119.070 0.111 0.000 2.353 186 H HA -0.236 4.291 4.556 -0.050 0.000 0.298 186 H C 2.125 177.495 175.328 0.069 0.000 1.103 186 H CA 1.707 57.804 56.048 0.082 0.000 1.293 186 H CB -0.246 29.557 29.762 0.069 0.000 1.372 186 H HN 0.118 nan 8.280 nan 0.000 0.501 187 K N 0.597 121.118 120.400 0.201 0.000 2.148 187 K HA -0.144 4.146 4.320 -0.050 0.000 0.204 187 K C 2.167 178.824 176.600 0.095 0.000 1.050 187 K CA 1.409 57.770 56.287 0.123 0.000 0.942 187 K CB -0.387 32.178 32.500 0.107 0.000 0.724 187 K HN 0.378 nan 8.250 nan 0.000 0.446 188 H N -0.021 119.070 119.070 0.034 0.000 2.321 188 H HA -0.021 4.504 4.556 -0.051 0.000 0.300 188 H C 2.085 177.418 175.328 0.009 0.000 1.087 188 H CA 2.245 58.300 56.048 0.011 0.000 1.319 188 H CB 0.003 29.760 29.762 -0.009 0.000 1.379 188 H HN 0.172 nan 8.280 nan 0.000 0.501 189 R N 0.324 120.793 120.500 -0.053 0.000 2.096 189 R HA -0.151 4.159 4.340 -0.050 0.000 0.235 189 R C 2.324 178.569 176.300 -0.090 0.000 1.127 189 R CA 1.714 57.758 56.100 -0.092 0.000 0.968 189 R CB -0.169 30.145 30.300 0.023 0.000 0.861 189 R HN 0.544 nan 8.270 nan 0.000 0.440 190 E N 0.236 120.418 120.200 -0.031 0.000 2.012 190 E HA -0.214 4.106 4.350 -0.050 0.000 0.197 190 E C 1.632 178.199 176.600 -0.055 0.000 1.007 190 E CA 1.751 58.139 56.400 -0.020 0.000 0.816 190 E CB -0.006 29.702 29.700 0.013 0.000 0.762 190 E HN 0.364 nan 8.360 nan 0.000 0.451 191 N N 0.649 119.306 118.700 -0.073 0.000 2.137 191 N HA -0.194 4.516 4.740 -0.050 0.000 0.190 191 N C 1.787 177.223 175.510 -0.123 0.000 1.017 191 N CA 0.825 53.825 53.050 -0.082 0.000 0.859 191 N CB -0.440 38.007 38.487 -0.067 0.000 1.002 191 N HN 0.179 nan 8.380 nan 0.000 0.428 192 L N 1.058 122.147 121.223 -0.223 0.000 2.005 192 L HA 0.025 4.335 4.340 -0.050 0.000 0.207 192 L C 1.893 178.702 176.870 -0.102 0.000 1.072 192 L CA 1.334 56.048 54.840 -0.210 0.000 0.744 192 L CB -0.677 41.174 42.059 -0.347 0.000 0.895 192 L HN 0.095 nan 8.230 nan 0.000 0.433 193 L N -0.433 120.742 121.223 -0.079 0.000 2.265 193 L HA -0.141 4.169 4.340 -0.050 0.000 0.215 193 L C 2.535 179.390 176.870 -0.025 0.000 1.117 193 L CA 0.929 55.748 54.840 -0.034 0.000 0.782 193 L CB -1.018 41.030 42.059 -0.019 0.000 0.914 193 L HN 0.415 nan 8.230 nan 0.000 0.441 194 A N -0.817 121.983 122.820 -0.033 0.000 1.975 194 A HA -0.072 4.218 4.320 -0.050 0.000 0.215 194 A C 2.446 180.018 177.584 -0.020 0.000 1.170 194 A CA 1.301 53.325 52.037 -0.022 0.000 0.656 194 A CB -0.245 18.742 19.000 -0.021 0.000 0.821 194 A HN 0.310 nan 8.150 nan 0.000 0.449 195 S N -0.811 114.871 115.700 -0.029 0.000 2.489 195 S HA 0.070 4.510 4.470 -0.050 0.000 0.228 195 S C 0.921 175.512 174.600 -0.016 0.000 0.995 195 S CA 0.872 59.059 58.200 -0.021 0.000 0.934 195 S CB -0.004 63.180 63.200 -0.027 0.000 0.771 195 S HN 0.389 nan 8.310 nan 0.000 0.522 196 S N 1.369 117.059 115.700 -0.017 0.000 2.259 196 S HA 0.333 4.773 4.470 -0.050 0.000 0.181 196 S C -2.100 172.501 174.600 0.001 0.000 1.589 196 S CA -1.744 56.451 58.200 -0.009 0.000 1.234 196 S CB 0.724 63.916 63.200 -0.014 0.000 1.119 196 S HN -0.026 nan 8.310 nan 0.000 0.458 197 P HA -0.206 nan 4.420 nan 0.000 0.217 197 P C 1.391 178.705 177.300 0.024 0.000 1.162 197 P CA 1.238 64.344 63.100 0.011 0.000 0.901 197 P CB 0.137 31.841 31.700 0.007 0.000 0.793 198 R N -0.767 119.745 120.500 0.021 0.000 2.136 198 R HA -0.179 4.131 4.340 -0.050 0.000 0.242 198 R C 2.495 178.838 176.300 0.072 0.000 1.131 198 R CA 1.568 57.688 56.100 0.034 0.000 0.937 198 R CB -1.627 28.677 30.300 0.007 0.000 0.863 198 R HN 0.133 nan 8.270 nan 0.000 0.435 199 L N 0.115 121.369 121.223 0.051 0.000 2.046 199 L HA -0.131 4.179 4.340 -0.050 0.000 0.208 199 L C 2.161 179.110 176.870 0.131 0.000 1.077 199 L CA 2.111 57.009 54.840 0.097 0.000 0.747 199 L CB -0.693 41.389 42.059 0.039 0.000 0.896 199 L HN 0.283 nan 8.230 nan 0.000 0.432 200 A N -0.352 122.508 122.820 0.068 0.000 1.883 200 A HA -0.262 4.028 4.320 -0.050 0.000 0.217 200 A C 2.568 180.184 177.584 0.053 0.000 1.186 200 A CA 2.810 54.875 52.037 0.047 0.000 0.624 200 A CB -1.047 17.967 19.000 0.022 0.000 0.822 200 A HN 0.442 nan 8.150 nan 0.000 0.444 201 K N -1.230 119.209 120.400 0.065 0.000 2.057 201 K HA -0.140 4.150 4.320 -0.050 0.000 0.206 201 K C 2.034 178.684 176.600 0.083 0.000 1.050 201 K CA 1.615 57.937 56.287 0.059 0.000 0.935 201 K CB -1.296 31.237 32.500 0.055 0.000 0.715 201 K HN 0.750 nan 8.250 nan 0.000 0.439 202 Y N 0.629 120.934 120.300 0.008 0.000 2.181 202 Y HA -0.077 4.446 4.550 -0.045 0.000 0.288 202 Y C 2.048 177.957 175.900 0.015 0.000 1.146 202 Y CA 1.834 59.944 58.100 0.018 0.000 1.164 202 Y CB -0.008 38.471 38.460 0.032 0.000 0.982 202 Y HN 0.130 nan 8.280 nan 0.000 0.515 203 L N -1.265 119.945 121.223 -0.022 0.000 2.179 203 L HA -0.140 4.170 4.340 -0.050 0.000 0.208 203 L C 2.627 179.434 176.870 -0.104 0.000 1.096 203 L CA 0.919 55.693 54.840 -0.109 0.000 0.779 203 L CB -0.564 41.510 42.059 0.025 0.000 0.922 203 L HN 0.117 nan 8.230 nan 0.000 0.443 204 S N -0.046 115.621 115.700 -0.054 0.000 2.359 204 S HA -0.211 4.229 4.470 -0.050 0.000 0.224 204 S C 1.520 176.079 174.600 -0.067 0.000 1.035 204 S CA 1.670 59.844 58.200 -0.044 0.000 1.018 204 S CB -0.206 62.982 63.200 -0.020 0.000 0.876 204 S HN 0.441 nan 8.310 nan 0.000 0.448 205 D N 0.701 121.047 120.400 -0.089 0.000 2.078 205 D HA 0.118 4.728 4.640 -0.050 0.000 0.193 205 D C 1.357 177.584 176.300 -0.121 0.000 0.990 205 D CA 1.748 55.692 54.000 -0.094 0.000 0.827 205 D CB -0.093 40.654 40.800 -0.088 0.000 0.975 205 D HN 0.497 nan 8.370 nan 0.000 0.451 206 R N 0.000 120.375 120.500 -0.208 0.000 2.786 206 R HA 0.000 4.310 4.340 -0.050 0.000 0.208 206 R CA 0.000 55.984 56.100 -0.194 0.000 0.921 206 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535