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 3gkv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 L N 3.204 124.449 121.223 0.037 0.000 2.290 2 L HA 0.539 4.872 4.340 -0.012 0.000 0.284 2 L C 1.069 177.959 176.870 0.034 0.000 1.078 2 L CA -0.403 54.467 54.840 0.050 0.000 0.815 2 L CB 1.256 43.364 42.059 0.081 0.000 1.162 2 L HN 0.938 nan 8.230 nan 0.000 0.435 3 S N 0.509 116.226 115.700 0.028 0.000 2.681 3 S HA 0.180 4.642 4.470 -0.012 0.000 0.270 3 S C 0.587 175.197 174.600 0.017 0.000 1.209 3 S CA -0.758 57.453 58.200 0.019 0.000 0.988 3 S CB 1.353 64.562 63.200 0.014 0.000 1.006 3 S HN 0.583 nan 8.310 nan 0.000 0.558 4 D N 0.520 120.927 120.400 0.011 0.000 2.149 4 D HA -0.097 4.535 4.640 -0.012 0.000 0.198 4 D C 1.741 178.044 176.300 0.005 0.000 0.990 4 D CA 1.307 55.312 54.000 0.008 0.000 0.839 4 D CB -0.230 40.574 40.800 0.005 0.000 0.948 4 D HN 0.715 nan 8.370 nan 0.000 0.460 5 K N 0.586 120.989 120.400 0.006 0.000 2.057 5 K HA -0.153 4.160 4.320 -0.012 0.000 0.207 5 K C 1.292 177.895 176.600 0.005 0.000 1.049 5 K CA 1.321 57.610 56.287 0.004 0.000 0.931 5 K CB 0.141 32.643 32.500 0.004 0.000 0.714 5 K HN -0.029 nan 8.250 nan 0.000 0.440 6 D N 0.893 121.301 120.400 0.012 0.000 2.097 6 D HA -0.133 4.500 4.640 -0.012 0.000 0.195 6 D C 1.813 178.113 176.300 0.001 0.000 0.989 6 D CA 1.246 55.258 54.000 0.019 0.000 0.827 6 D CB 0.007 40.832 40.800 0.042 0.000 0.966 6 D HN 0.283 nan 8.370 nan 0.000 0.456 7 K N 0.829 121.230 120.400 0.002 0.000 2.057 7 K HA -0.072 4.241 4.320 -0.012 0.000 0.207 7 K C 2.173 178.751 176.600 -0.037 0.000 1.049 7 K CA 1.158 57.433 56.287 -0.021 0.000 0.931 7 K CB -0.072 32.427 32.500 -0.002 0.000 0.714 7 K HN 0.014 nan 8.250 nan 0.000 0.440 8 A N 1.554 124.362 122.820 -0.019 0.000 1.898 8 A HA -0.096 4.217 4.320 -0.012 0.000 0.216 8 A C 2.391 179.962 177.584 -0.021 0.000 1.181 8 A CA 1.773 53.800 52.037 -0.017 0.000 0.620 8 A CB -0.674 18.321 19.000 -0.008 0.000 0.819 8 A HN 0.328 nan 8.150 nan 0.000 0.442 9 A N -0.562 122.248 122.820 -0.018 0.000 1.902 9 A HA 0.010 4.323 4.320 -0.012 0.000 0.217 9 A C 2.230 179.798 177.584 -0.026 0.000 1.181 9 A CA 1.801 53.831 52.037 -0.011 0.000 0.623 9 A CB -0.893 18.108 19.000 0.002 0.000 0.818 9 A HN 0.380 nan 8.150 nan 0.000 0.443 10 V N -0.078 119.790 119.914 -0.077 0.000 2.307 10 V HA -0.252 3.861 4.120 -0.012 0.000 0.245 10 V C 2.619 178.642 176.094 -0.118 0.000 1.045 10 V CA 2.198 64.394 62.300 -0.173 0.000 1.024 10 V CB -0.832 30.723 31.823 -0.447 0.000 0.651 10 V HN 0.517 nan 8.190 nan 0.000 0.449 11 R N 0.167 120.612 120.500 -0.091 0.000 2.081 11 R HA -0.136 4.197 4.340 -0.012 0.000 0.235 11 R C 2.435 178.746 176.300 0.019 0.000 1.131 11 R CA 1.538 57.627 56.100 -0.019 0.000 0.960 11 R CB -0.604 29.684 30.300 -0.020 0.000 0.856 11 R HN 0.543 nan 8.270 nan 0.000 0.436 12 A N 1.092 123.910 122.820 -0.003 0.000 1.898 12 A HA -0.149 4.164 4.320 -0.012 0.000 0.216 12 A C 2.073 179.648 177.584 -0.014 0.000 1.181 12 A CA 1.023 53.055 52.037 -0.008 0.000 0.620 12 A CB -0.464 18.530 19.000 -0.009 0.000 0.819 12 A HN 0.235 nan 8.150 nan 0.000 0.442 13 L N -1.043 120.183 121.223 0.006 0.000 2.017 13 L HA -0.133 4.200 4.340 -0.012 0.000 0.208 13 L C 2.301 179.155 176.870 -0.027 0.000 1.073 13 L CA 2.033 56.874 54.840 0.002 0.000 0.745 13 L CB -0.707 41.394 42.059 0.070 0.000 0.894 13 L HN 0.677 nan 8.230 nan 0.000 0.432 14 W N -0.390 120.811 121.300 -0.165 0.000 2.342 14 W HA -0.264 4.389 4.660 -0.011 0.000 0.297 14 W C 2.647 179.074 176.519 -0.153 0.000 1.213 14 W CA 1.535 58.776 57.345 -0.173 0.000 1.251 14 W CB -0.217 29.141 29.460 -0.170 0.000 1.136 14 W HN 0.432 nan 8.180 nan 0.000 0.526 15 S N 0.707 116.342 115.700 -0.108 0.000 2.370 15 S HA -0.229 4.234 4.470 -0.012 0.000 0.226 15 S C 1.736 176.184 174.600 -0.252 0.000 1.033 15 S CA 1.927 60.028 58.200 -0.166 0.000 1.011 15 S CB -0.199 62.958 63.200 -0.071 0.000 0.852 15 S HN 0.316 nan 8.310 nan 0.000 0.457 16 K N 0.640 120.889 120.400 -0.252 0.000 2.076 16 K HA 0.138 4.451 4.320 -0.012 0.000 0.204 16 K C 2.056 178.360 176.600 -0.495 0.000 1.051 16 K CA 1.540 57.658 56.287 -0.282 0.000 0.949 16 K CB -0.231 32.143 32.500 -0.211 0.000 0.726 16 K HN 0.700 nan 8.250 nan 0.000 0.443 17 I N -3.310 116.819 120.570 -0.734 0.000 3.941 17 I HA 0.241 4.404 4.170 -0.012 0.000 0.321 17 I C 1.787 177.345 176.117 -0.932 0.000 1.284 17 I CA 0.215 60.850 61.300 -1.109 0.000 1.226 17 I CB 0.035 37.210 38.000 -1.374 0.000 1.045 17 I HN -0.040 nan 8.210 nan 0.000 0.420 18 G N 3.182 111.268 108.800 -1.190 0.000 2.485 18 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.221 18 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.221 18 G C 1.652 176.169 174.900 -0.638 0.000 1.115 18 G CA 1.186 45.406 45.100 -1.466 0.000 0.751 18 G HN 0.697 nan 8.290 nan 0.000 0.567 19 K N 0.066 120.224 120.400 -0.404 0.000 2.211 19 K HA 0.018 4.330 4.320 -0.012 0.000 0.204 19 K C 1.538 178.073 176.600 -0.108 0.000 1.047 19 K CA 1.570 57.743 56.287 -0.189 0.000 0.935 19 K CB -0.167 32.264 32.500 -0.115 0.000 0.728 19 K HN 0.156 nan 8.250 nan 0.000 0.452 20 S N 0.455 116.100 115.700 -0.091 0.000 2.583 20 S HA 0.319 4.782 4.470 -0.012 0.000 0.239 20 S C 1.421 176.029 174.600 0.014 0.000 0.966 20 S CA -0.002 58.215 58.200 0.028 0.000 0.973 20 S CB 0.739 64.074 63.200 0.225 0.000 0.794 20 S HN 0.455 nan 8.310 nan 0.000 0.463 21 A N 2.462 125.253 122.820 -0.047 0.000 1.917 21 A HA -0.212 4.101 4.320 -0.012 0.000 0.219 21 A C 1.822 179.468 177.584 0.102 0.000 1.182 21 A CA 1.919 54.013 52.037 0.094 0.000 0.633 21 A CB -0.537 18.587 19.000 0.208 0.000 0.819 21 A HN 0.363 nan 8.150 nan 0.000 0.448 22 D N -0.078 120.356 120.400 0.057 0.000 2.097 22 D HA -0.056 4.577 4.640 -0.012 0.000 0.195 22 D C 2.260 178.580 176.300 0.033 0.000 0.989 22 D CA 1.685 55.708 54.000 0.040 0.000 0.827 22 D CB -0.540 40.270 40.800 0.017 0.000 0.966 22 D HN 0.438 nan 8.370 nan 0.000 0.456 23 A N 0.566 123.404 122.820 0.030 0.000 1.902 23 A HA -0.130 4.183 4.320 -0.012 0.000 0.217 23 A C 2.385 179.990 177.584 0.036 0.000 1.181 23 A CA 0.909 52.959 52.037 0.021 0.000 0.623 23 A CB -0.754 18.253 19.000 0.011 0.000 0.818 23 A HN 0.200 nan 8.150 nan 0.000 0.443 24 I N -0.248 120.363 120.570 0.068 0.000 2.208 24 I HA -0.239 3.924 4.170 -0.012 0.000 0.245 24 I C 2.686 178.842 176.117 0.065 0.000 1.097 24 I CA 1.232 62.580 61.300 0.081 0.000 1.363 24 I CB -0.580 37.501 38.000 0.134 0.000 1.051 24 I HN 0.404 nan 8.210 nan 0.000 0.413 25 G N 0.575 109.417 108.800 0.070 0.000 2.404 25 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.215 25 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.215 25 G C 1.381 176.304 174.900 0.038 0.000 1.174 25 G CA 1.175 46.307 45.100 0.053 0.000 0.780 25 G HN 0.377 nan 8.290 nan 0.000 0.537 26 N N 0.759 119.475 118.700 0.027 0.000 2.104 26 N HA -0.139 4.594 4.740 -0.012 0.000 0.190 26 N C 1.807 177.330 175.510 0.022 0.000 1.024 26 N CA 1.794 54.855 53.050 0.018 0.000 0.853 26 N CB -0.318 38.171 38.487 0.004 0.000 1.008 26 N HN 0.180 nan 8.380 nan 0.000 0.424 27 D N -0.532 119.880 120.400 0.021 0.000 2.117 27 D HA -0.024 4.608 4.640 -0.012 0.000 0.198 27 D C 1.726 178.043 176.300 0.028 0.000 0.982 27 D CA 1.210 55.220 54.000 0.018 0.000 0.828 27 D CB -0.302 40.502 40.800 0.008 0.000 0.967 27 D HN 0.398 nan 8.370 nan 0.000 0.464 28 A N 0.562 123.402 122.820 0.034 0.000 1.898 28 A HA -0.130 4.183 4.320 -0.012 0.000 0.216 28 A C 2.214 179.835 177.584 0.062 0.000 1.181 28 A CA 1.044 53.107 52.037 0.043 0.000 0.620 28 A CB -0.748 18.278 19.000 0.042 0.000 0.819 28 A HN 0.327 nan 8.150 nan 0.000 0.442 29 L N -0.064 121.191 121.223 0.055 0.000 2.056 29 L HA -0.071 4.262 4.340 -0.012 0.000 0.207 29 L C 2.542 179.431 176.870 0.030 0.000 1.078 29 L CA 2.382 57.245 54.840 0.038 0.000 0.749 29 L CB -0.608 41.468 42.059 0.028 0.000 0.901 29 L HN 0.299 nan 8.230 nan 0.000 0.433 30 S N -0.442 115.281 115.700 0.038 0.000 2.368 30 S HA -0.176 4.287 4.470 -0.012 0.000 0.225 30 S C 2.002 176.640 174.600 0.064 0.000 1.030 30 S CA 1.455 59.681 58.200 0.043 0.000 0.999 30 S CB -0.276 62.944 63.200 0.034 0.000 0.844 30 S HN 0.456 nan 8.310 nan 0.000 0.459 31 R N 0.648 121.192 120.500 0.074 0.000 2.075 31 R HA 0.066 4.399 4.340 -0.012 0.000 0.232 31 R C 2.508 178.913 176.300 0.175 0.000 1.126 31 R CA 1.311 57.471 56.100 0.100 0.000 0.963 31 R CB -0.365 29.993 30.300 0.097 0.000 0.858 31 R HN 0.387 nan 8.270 nan 0.000 0.435 32 M N 0.772 120.493 119.600 0.201 0.000 2.080 32 M HA -0.205 4.268 4.480 -0.012 0.000 0.260 32 M C 1.984 178.465 176.300 0.302 0.000 1.068 32 M CA 1.832 57.317 55.300 0.308 0.000 1.109 32 M CB -0.063 32.655 32.600 0.196 0.000 1.342 32 M HN 0.120 nan 8.290 nan 0.000 0.405 33 I N -0.637 120.046 120.570 0.188 0.000 2.286 33 I HA -0.258 3.905 4.170 -0.012 0.000 0.248 33 I C 2.102 178.300 176.117 0.135 0.000 1.115 33 I CA 0.842 62.243 61.300 0.168 0.000 1.392 33 I CB -0.241 37.822 38.000 0.105 0.000 1.065 33 I HN 0.176 nan 8.210 nan 0.000 0.418 34 V N -0.132 119.844 119.914 0.104 0.000 2.346 34 V HA -0.151 3.962 4.120 -0.012 0.000 0.244 34 V C 2.242 178.347 176.094 0.018 0.000 1.037 34 V CA 1.255 63.589 62.300 0.057 0.000 1.029 34 V CB 0.010 31.858 31.823 0.041 0.000 0.663 34 V HN 0.191 nan 8.190 nan 0.000 0.454 35 V N -1.536 118.378 119.914 -0.000 0.000 2.591 35 V HA -0.074 4.039 4.120 -0.012 0.000 0.249 35 V C 0.704 176.551 176.094 -0.412 0.000 1.053 35 V CA 1.153 63.318 62.300 -0.226 0.000 1.068 35 V CB -0.546 31.094 31.823 -0.304 0.000 0.689 35 V HN 0.607 nan 8.190 nan 0.000 0.462 36 Y N -0.721 119.622 120.300 0.071 0.000 2.837 36 Y HA 0.382 4.921 4.550 -0.018 0.000 0.356 36 Y C -1.829 174.117 175.900 0.076 0.000 1.035 36 Y CA -2.432 55.710 58.100 0.070 0.000 1.165 36 Y CB 0.522 39.032 38.460 0.083 0.000 1.147 36 Y HN 0.171 nan 8.280 nan 0.000 0.628 37 P HA -0.283 nan 4.420 nan 0.000 0.218 37 P C 1.600 178.961 177.300 0.103 0.000 1.146 37 P CA 1.570 64.731 63.100 0.102 0.000 0.820 37 P CB 0.301 32.031 31.700 0.050 0.000 0.778 38 Q N -0.160 119.708 119.800 0.114 0.000 2.364 38 Q HA -0.131 4.202 4.340 -0.012 0.000 0.209 38 Q C 1.362 177.426 176.000 0.106 0.000 0.977 38 Q CA 2.214 58.063 55.803 0.077 0.000 0.885 38 Q CB -1.643 27.142 28.738 0.080 0.000 0.941 38 Q HN 0.325 nan 8.270 nan 0.000 0.464 39 T N -2.433 112.245 114.554 0.206 0.000 3.088 39 T HA 0.081 4.424 4.350 -0.012 0.000 0.259 39 T C 1.694 176.591 174.700 0.328 0.000 1.122 39 T CA 0.595 62.892 62.100 0.330 0.000 1.095 39 T CB 0.088 69.170 68.868 0.357 0.000 0.930 39 T HN 0.304 nan 8.240 nan 0.000 0.508 40 K N 0.826 121.351 120.400 0.209 0.000 2.147 40 K HA -0.120 4.193 4.320 -0.012 0.000 0.205 40 K C 2.468 179.092 176.600 0.041 0.000 1.049 40 K CA 1.455 57.863 56.287 0.203 0.000 0.936 40 K CB -0.562 32.010 32.500 0.119 0.000 0.722 40 K HN 0.357 nan 8.250 nan 0.000 0.446 41 T N -0.320 114.151 114.554 -0.139 0.000 2.778 41 T HA -0.189 4.153 4.350 -0.012 0.000 0.269 41 T C 1.351 175.792 174.700 -0.431 0.000 1.050 41 T CA 1.486 63.401 62.100 -0.308 0.000 1.137 41 T CB -0.286 68.330 68.868 -0.420 0.000 0.860 41 T HN 0.333 nan 8.240 nan 0.000 0.468 42 Y N -0.486 119.593 120.300 -0.368 0.000 2.497 42 Y HA 0.177 4.718 4.550 -0.015 0.000 0.292 42 Y C 1.438 176.812 175.900 -0.878 0.000 1.137 42 Y CA 0.466 58.176 58.100 -0.651 0.000 1.285 42 Y CB -0.276 37.638 38.460 -0.911 0.000 0.991 42 Y HN 0.354 nan 8.280 nan 0.000 0.556 43 F N -1.928 117.839 119.950 -0.305 0.000 2.682 43 F HA 0.112 4.630 4.527 -0.015 0.000 0.308 43 F C 2.055 177.360 175.800 -0.825 0.000 1.093 43 F CA 0.134 57.572 58.000 -0.937 0.000 1.244 43 F CB -0.189 38.196 39.000 -1.025 0.000 1.052 43 F HN -0.082 nan 8.300 nan 0.000 0.573 44 S N -0.228 115.317 115.700 -0.259 0.000 2.442 44 S HA -0.249 4.214 4.470 -0.012 0.000 0.236 44 S C 1.871 176.394 174.600 -0.128 0.000 1.007 44 S CA 1.453 59.568 58.200 -0.142 0.000 0.965 44 S CB -0.980 62.170 63.200 -0.083 0.000 0.773 44 S HN 0.613 nan 8.310 nan 0.000 0.504 45 H N -1.267 117.711 119.070 -0.153 0.000 2.546 45 H HA 0.066 4.614 4.556 -0.013 0.000 0.277 45 H C -0.034 175.333 175.328 0.065 0.000 1.004 45 H CA 0.015 56.029 56.048 -0.056 0.000 1.231 45 H CB -0.749 28.974 29.762 -0.063 0.000 1.382 45 H HN 0.432 nan 8.280 nan 0.000 0.580 46 W N 2.925 123.921 121.300 -0.507 0.000 2.202 46 W HA 0.209 4.863 4.660 -0.010 0.000 0.332 46 W C -1.405 174.912 176.519 -0.337 0.000 1.263 46 W CA -2.657 54.417 57.345 -0.452 0.000 1.223 46 W CB 0.269 29.469 29.460 -0.433 0.000 1.128 46 W HN 0.108 nan 8.180 nan 0.000 0.573 47 P HA -0.093 nan 4.420 nan 0.000 0.233 47 P C -0.112 177.172 177.300 -0.027 0.000 1.167 47 P CA 1.260 64.300 63.100 -0.100 0.000 0.770 47 P CB 0.583 32.225 31.700 -0.097 0.000 0.837 48 D N -0.006 120.394 120.400 0.000 0.000 2.616 48 D HA 0.157 4.790 4.640 -0.012 0.000 0.238 48 D C 0.273 176.700 176.300 0.213 0.000 1.354 48 D CA -0.568 53.509 54.000 0.128 0.000 0.970 48 D CB 1.445 42.360 40.800 0.193 0.000 1.369 48 D HN -0.201 nan 8.370 nan 0.000 0.585 49 V N 1.332 121.351 119.914 0.175 0.000 3.276 49 V HA 0.346 4.459 4.120 -0.012 0.000 0.319 49 V C 0.843 177.015 176.094 0.131 0.000 1.427 49 V CA 0.232 62.656 62.300 0.206 0.000 1.102 49 V CB -0.382 31.539 31.823 0.164 0.000 1.020 49 V HN 0.570 nan 8.190 nan 0.000 0.456 50 T N -1.062 113.554 114.554 0.104 0.000 2.882 50 T HA 0.529 4.872 4.350 -0.012 0.000 0.287 50 T C -2.609 172.131 174.700 0.066 0.000 1.014 50 T CA -1.711 60.432 62.100 0.072 0.000 1.049 50 T CB 0.820 69.722 68.868 0.056 0.000 1.001 50 T HN 0.223 nan 8.240 nan 0.000 0.525 51 P HA 0.221 nan 4.420 nan 0.000 0.260 51 P C 1.088 178.407 177.300 0.032 0.000 1.172 51 P CA 1.476 64.599 63.100 0.038 0.000 0.760 51 P CB -0.048 31.669 31.700 0.029 0.000 0.773 52 G N 2.022 110.838 108.800 0.026 0.000 2.175 52 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.244 52 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.244 52 G C 0.486 175.392 174.900 0.010 0.000 0.982 52 G CA 0.131 45.238 45.100 0.013 0.000 0.641 52 G HN 0.794 nan 8.290 nan 0.000 0.527 53 S N 1.648 117.367 115.700 0.033 0.000 2.563 53 S HA 0.347 4.810 4.470 -0.012 0.000 0.294 53 S C 0.238 174.817 174.600 -0.035 0.000 1.279 53 S CA 0.158 58.383 58.200 0.042 0.000 1.069 53 S CB 1.183 64.453 63.200 0.117 0.000 0.828 53 S HN 0.249 nan 8.310 nan 0.000 0.497 54 P HA -0.075 nan 4.420 nan 0.000 0.221 54 P C 0.541 177.585 177.300 -0.426 0.000 1.150 54 P CA 1.315 64.266 63.100 -0.248 0.000 0.800 54 P CB -0.104 31.424 31.700 -0.287 0.000 0.787 55 H N -0.392 118.506 119.070 -0.286 0.000 2.395 55 H HA 0.059 4.608 4.556 -0.012 0.000 0.299 55 H C 2.224 177.136 175.328 -0.693 0.000 1.070 55 H CA 1.005 56.666 56.048 -0.644 0.000 1.356 55 H CB -0.787 28.423 29.762 -0.920 0.000 1.401 55 H HN 0.061 nan 8.280 nan 0.000 0.524 56 I N 0.558 120.993 120.570 -0.225 0.000 2.252 56 I HA -0.249 3.914 4.170 -0.012 0.000 0.245 56 I C 2.441 178.533 176.117 -0.043 0.000 1.102 56 I CA 1.257 62.540 61.300 -0.029 0.000 1.385 56 I CB -0.156 37.892 38.000 0.079 0.000 1.064 56 I HN 0.201 nan 8.210 nan 0.000 0.414 57 K N 1.407 121.756 120.400 -0.085 0.000 2.057 57 K HA -0.181 4.132 4.320 -0.012 0.000 0.207 57 K C 2.196 178.752 176.600 -0.074 0.000 1.049 57 K CA 1.522 57.770 56.287 -0.066 0.000 0.931 57 K CB -0.110 32.343 32.500 -0.077 0.000 0.714 57 K HN 0.269 nan 8.250 nan 0.000 0.440 58 A N 0.350 123.090 122.820 -0.132 0.000 1.902 58 A HA -0.202 4.111 4.320 -0.012 0.000 0.217 58 A C 1.963 179.528 177.584 -0.031 0.000 1.181 58 A CA 1.848 53.822 52.037 -0.106 0.000 0.623 58 A CB -0.897 17.997 19.000 -0.176 0.000 0.818 58 A HN 0.542 nan 8.150 nan 0.000 0.443 59 H N -0.251 118.744 119.070 -0.124 0.000 2.389 59 H HA 0.007 4.555 4.556 -0.013 0.000 0.299 59 H C 2.190 177.571 175.328 0.088 0.000 1.081 59 H CA 1.384 57.457 56.048 0.041 0.000 1.345 59 H CB -0.576 29.302 29.762 0.192 0.000 1.393 59 H HN 0.360 nan 8.280 nan 0.000 0.520 60 G N 0.511 109.306 108.800 -0.010 0.000 2.475 60 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.220 60 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.220 60 G C 1.609 176.487 174.900 -0.036 0.000 1.125 60 G CA 0.896 45.982 45.100 -0.023 0.000 0.755 60 G HN 0.403 nan 8.290 nan 0.000 0.565 61 K N 0.401 120.781 120.400 -0.032 0.000 2.057 61 K HA -0.049 4.264 4.320 -0.012 0.000 0.207 61 K C 2.548 179.137 176.600 -0.017 0.000 1.049 61 K CA 1.227 57.510 56.287 -0.006 0.000 0.931 61 K CB -0.148 32.350 32.500 -0.003 0.000 0.714 61 K HN 0.235 nan 8.250 nan 0.000 0.440 62 K N 0.682 121.036 120.400 -0.076 0.000 2.057 62 K HA -0.092 4.221 4.320 -0.012 0.000 0.206 62 K C 2.159 178.709 176.600 -0.083 0.000 1.050 62 K CA 1.185 57.427 56.287 -0.075 0.000 0.935 62 K CB -0.188 32.258 32.500 -0.091 0.000 0.715 62 K HN -0.074 nan 8.250 nan 0.000 0.439 63 V N 1.588 121.401 119.914 -0.169 0.000 2.287 63 V HA -0.269 3.844 4.120 -0.012 0.000 0.248 63 V C 2.267 178.361 176.094 -0.001 0.000 1.053 63 V CA 1.598 63.863 62.300 -0.058 0.000 1.027 63 V CB -0.358 31.448 31.823 -0.029 0.000 0.646 63 V HN 0.361 nan 8.190 nan 0.000 0.447 64 M N 0.383 120.001 119.600 0.031 0.000 2.476 64 M HA 0.031 4.504 4.480 -0.012 0.000 0.262 64 M C 2.189 178.545 176.300 0.093 0.000 1.079 64 M CA 1.480 56.835 55.300 0.092 0.000 1.104 64 M CB -1.728 30.991 32.600 0.199 0.000 1.409 64 M HN 0.438 nan 8.290 nan 0.000 0.467 65 G N -0.049 108.792 108.800 0.067 0.000 2.421 65 G HA2 -0.041 3.912 3.960 -0.012 0.000 0.217 65 G HA3 -0.041 3.912 3.960 -0.012 0.000 0.217 65 G C 1.587 176.497 174.900 0.016 0.000 1.143 65 G CA 0.811 45.952 45.100 0.067 0.000 0.784 65 G HN 0.525 nan 8.290 nan 0.000 0.541 66 G N 1.133 109.932 108.800 -0.001 0.000 2.408 66 G HA2 -0.136 3.817 3.960 -0.012 0.000 0.217 66 G HA3 -0.136 3.817 3.960 -0.012 0.000 0.217 66 G C 1.641 176.489 174.900 -0.087 0.000 1.150 66 G CA 0.721 45.806 45.100 -0.025 0.000 0.776 66 G HN 0.293 nan 8.290 nan 0.000 0.542 67 I N 1.862 122.358 120.570 -0.123 0.000 2.226 67 I HA -0.111 4.052 4.170 -0.012 0.000 0.245 67 I C 3.235 179.109 176.117 -0.405 0.000 1.100 67 I CA 1.181 62.344 61.300 -0.229 0.000 1.374 67 I CB -1.239 36.596 38.000 -0.275 0.000 1.057 67 I HN 0.260 nan 8.210 nan 0.000 0.413 68 A N 0.722 123.308 122.820 -0.390 0.000 1.933 68 A HA -0.216 4.097 4.320 -0.012 0.000 0.218 68 A C 2.324 179.806 177.584 -0.170 0.000 1.175 68 A CA 1.493 53.317 52.037 -0.354 0.000 0.628 68 A CB -0.876 18.196 19.000 0.121 0.000 0.814 68 A HN 0.389 nan 8.150 nan 0.000 0.444 69 L N -0.220 120.953 121.223 -0.083 0.000 2.046 69 L HA -0.049 4.284 4.340 -0.012 0.000 0.208 69 L C 2.632 179.475 176.870 -0.044 0.000 1.077 69 L CA 2.244 57.060 54.840 -0.040 0.000 0.747 69 L CB -0.771 41.275 42.059 -0.021 0.000 0.896 69 L HN 0.324 nan 8.230 nan 0.000 0.432 70 A N -1.075 121.714 122.820 -0.052 0.000 1.933 70 A HA -0.148 4.165 4.320 -0.012 0.000 0.218 70 A C 2.251 179.930 177.584 0.158 0.000 1.175 70 A CA 1.976 54.026 52.037 0.022 0.000 0.628 70 A CB -1.113 17.852 19.000 -0.059 0.000 0.814 70 A HN 0.333 nan 8.150 nan 0.000 0.444 71 V N 0.864 120.782 119.914 0.007 0.000 2.343 71 V HA -0.236 3.876 4.120 -0.012 0.000 0.247 71 V C 2.984 179.037 176.094 -0.069 0.000 1.051 71 V CA 2.343 64.538 62.300 -0.175 0.000 1.036 71 V CB -0.903 30.616 31.823 -0.507 0.000 0.654 71 V HN 0.828 nan 8.190 nan 0.000 0.451 72 S N -0.334 115.338 115.700 -0.046 0.000 2.423 72 S HA -0.118 4.345 4.470 -0.012 0.000 0.231 72 S C 1.529 176.133 174.600 0.007 0.000 1.014 72 S CA 0.816 59.013 58.200 -0.006 0.000 0.965 72 S CB -0.193 63.012 63.200 0.008 0.000 0.785 72 S HN 0.495 nan 8.310 nan 0.000 0.495 73 K N 0.894 121.303 120.400 0.016 0.000 2.493 73 K HA 0.407 4.720 4.320 -0.012 0.000 0.207 73 K C 1.172 177.797 176.600 0.042 0.000 1.033 73 K CA -0.216 56.082 56.287 0.019 0.000 1.161 73 K CB -0.435 32.067 32.500 0.003 0.000 0.873 73 K HN 0.455 nan 8.250 nan 0.000 0.491 74 I N 1.363 121.977 120.570 0.074 0.000 2.399 74 I HA -0.298 3.865 4.170 -0.012 0.000 0.254 74 I C 0.770 176.931 176.117 0.073 0.000 1.146 74 I CA 1.530 62.905 61.300 0.125 0.000 1.412 74 I CB 0.302 38.364 38.000 0.103 0.000 1.076 74 I HN 0.127 nan 8.210 nan 0.000 0.432 75 D N 0.187 120.610 120.400 0.039 0.000 2.317 75 D HA -0.073 4.559 4.640 -0.012 0.000 0.211 75 D C 0.219 176.529 176.300 0.017 0.000 0.966 75 D CA 0.900 54.915 54.000 0.025 0.000 0.876 75 D CB 0.043 40.853 40.800 0.016 0.000 0.927 75 D HN 0.345 nan 8.370 nan 0.000 0.519 76 D N -0.127 120.281 120.400 0.013 0.000 2.584 76 D HA 0.083 4.716 4.640 -0.012 0.000 0.238 76 D C 0.953 177.247 176.300 -0.010 0.000 1.302 76 D CA -0.234 53.766 54.000 0.001 0.000 0.884 76 D CB 0.109 40.908 40.800 -0.000 0.000 1.456 76 D HN -0.130 nan 8.370 nan 0.000 0.528 77 L N 1.794 123.003 121.223 -0.022 0.000 2.093 77 L HA -0.047 4.286 4.340 -0.012 0.000 0.208 77 L C 2.496 179.330 176.870 -0.061 0.000 1.085 77 L CA 0.886 55.693 54.840 -0.055 0.000 0.755 77 L CB -0.116 41.883 42.059 -0.100 0.000 0.904 77 L HN 0.294 nan 8.230 nan 0.000 0.435 78 K N -0.040 120.332 120.400 -0.047 0.000 2.009 78 K HA -0.187 4.125 4.320 -0.012 0.000 0.210 78 K C 1.995 178.578 176.600 -0.027 0.000 1.049 78 K CA 2.090 58.354 56.287 -0.038 0.000 0.929 78 K CB -0.125 32.360 32.500 -0.024 0.000 0.714 78 K HN 0.169 nan 8.250 nan 0.000 0.440 79 T N -0.071 114.472 114.554 -0.019 0.000 2.777 79 T HA -0.064 4.279 4.350 -0.012 0.000 0.266 79 T C 1.805 176.496 174.700 -0.015 0.000 1.040 79 T CA 1.316 63.408 62.100 -0.013 0.000 1.141 79 T CB -0.513 68.350 68.868 -0.008 0.000 0.868 79 T HN 0.549 nan 8.240 nan 0.000 0.444 80 G N 1.143 109.931 108.800 -0.019 0.000 2.432 80 G HA2 -0.070 3.883 3.960 -0.012 0.000 0.219 80 G HA3 -0.070 3.883 3.960 -0.012 0.000 0.219 80 G C 1.167 176.051 174.900 -0.027 0.000 1.135 80 G CA 0.408 45.497 45.100 -0.019 0.000 0.767 80 G HN 0.481 nan 8.290 nan 0.000 0.550 81 L N -0.046 121.150 121.223 -0.045 0.000 2.769 81 L HA 0.330 4.662 4.340 -0.012 0.000 0.240 81 L C 2.185 179.036 176.870 -0.031 0.000 1.163 81 L CA -0.305 54.502 54.840 -0.055 0.000 0.962 81 L CB 0.175 42.165 42.059 -0.113 0.000 1.258 81 L HN 0.171 nan 8.230 nan 0.000 0.513 82 M N 0.908 120.498 119.600 -0.016 0.000 2.108 82 M HA -0.226 4.247 4.480 -0.012 0.000 0.261 82 M C 1.896 178.206 176.300 0.018 0.000 1.066 82 M CA 2.119 57.419 55.300 0.000 0.000 1.107 82 M CB -0.100 32.498 32.600 -0.002 0.000 1.356 82 M HN 0.197 nan 8.290 nan 0.000 0.406 83 E N -0.352 119.859 120.200 0.018 0.000 2.072 83 E HA -0.159 4.184 4.350 -0.012 0.000 0.191 83 E C 2.088 178.728 176.600 0.067 0.000 0.985 83 E CA 1.500 57.919 56.400 0.032 0.000 0.801 83 E CB -0.400 29.316 29.700 0.026 0.000 0.750 83 E HN 0.511 nan 8.360 nan 0.000 0.452 84 L N 0.707 121.976 121.223 0.076 0.000 2.083 84 L HA -0.178 4.155 4.340 -0.012 0.000 0.209 84 L C 2.639 179.643 176.870 0.222 0.000 1.083 84 L CA 0.823 55.759 54.840 0.159 0.000 0.752 84 L CB -0.314 41.807 42.059 0.102 0.000 0.899 84 L HN 0.170 nan 8.230 nan 0.000 0.433 85 S N -0.071 115.689 115.700 0.101 0.000 2.348 85 S HA -0.256 4.207 4.470 -0.012 0.000 0.221 85 S C 1.904 176.587 174.600 0.139 0.000 1.033 85 S CA 1.809 60.080 58.200 0.118 0.000 1.010 85 S CB -0.067 63.174 63.200 0.069 0.000 0.891 85 S HN 0.433 nan 8.310 nan 0.000 0.442 86 E N 1.157 121.424 120.200 0.112 0.000 2.085 86 E HA -0.208 4.135 4.350 -0.012 0.000 0.194 86 E C 2.146 178.830 176.600 0.140 0.000 0.994 86 E CA 1.893 58.373 56.400 0.134 0.000 0.801 86 E CB -0.525 29.203 29.700 0.048 0.000 0.743 86 E HN 0.718 nan 8.360 nan 0.000 0.453 87 Q N -1.187 118.680 119.800 0.111 0.000 2.084 87 Q HA -0.212 4.121 4.340 -0.012 0.000 0.202 87 Q C 1.786 177.785 176.000 -0.002 0.000 0.978 87 Q CA 1.832 57.666 55.803 0.052 0.000 0.844 87 Q CB -0.168 28.588 28.738 0.030 0.000 0.898 87 Q HN 0.496 nan 8.270 nan 0.000 0.426 88 H N -0.648 118.474 119.070 0.087 0.000 2.395 88 H HA 0.052 4.601 4.556 -0.010 0.000 0.299 88 H C 1.784 177.105 175.328 -0.011 0.000 1.070 88 H CA 1.425 57.554 56.048 0.135 0.000 1.356 88 H CB -0.030 29.953 29.762 0.367 0.000 1.401 88 H HN 0.428 nan 8.280 nan 0.000 0.524 89 A N -0.197 122.512 122.820 -0.186 0.000 1.872 89 A HA -0.107 4.206 4.320 -0.012 0.000 0.214 89 A C 1.608 178.835 177.584 -0.594 0.000 1.187 89 A CA 1.280 52.811 52.037 -0.844 0.000 0.614 89 A CB -0.535 17.764 19.000 -1.168 0.000 0.826 89 A HN 0.397 nan 8.150 nan 0.000 0.442 90 Y N -0.809 119.371 120.300 -0.199 0.000 2.314 90 Y HA 0.086 4.631 4.550 -0.009 0.000 0.294 90 Y C 2.394 178.240 175.900 -0.090 0.000 1.139 90 Y CA 1.194 59.219 58.100 -0.126 0.000 1.162 90 Y CB 0.003 38.402 38.460 -0.101 0.000 1.121 90 Y HN 0.065 nan 8.280 nan 0.000 0.529 91 K N 0.482 120.923 120.400 0.069 0.000 2.031 91 K HA 0.002 4.315 4.320 -0.012 0.000 0.205 91 K C 1.746 178.315 176.600 -0.052 0.000 1.049 91 K CA 1.353 57.642 56.287 0.003 0.000 0.939 91 K CB -0.503 31.992 32.500 -0.009 0.000 0.717 91 K HN 0.232 nan 8.250 nan 0.000 0.438 92 L N -0.272 120.905 121.223 -0.077 0.000 2.463 92 L HA 0.209 4.542 4.340 -0.012 0.000 0.219 92 L C -0.060 176.783 176.870 -0.045 0.000 1.088 92 L CA -0.139 54.643 54.840 -0.098 0.000 0.849 92 L CB -0.117 41.843 42.059 -0.166 0.000 1.012 92 L HN 0.109 nan 8.230 nan 0.000 0.468 93 R N 0.250 120.722 120.500 -0.047 0.000 3.264 93 R HA -0.134 4.199 4.340 -0.012 0.000 0.251 93 R C -0.573 175.771 176.300 0.073 0.000 0.971 93 R CA -0.117 55.974 56.100 -0.014 0.000 0.658 93 R CB -2.226 28.061 30.300 -0.021 0.000 1.095 93 R HN 0.072 nan 8.270 nan 0.000 0.443 94 V N 1.397 121.312 119.914 0.002 0.000 2.508 94 V HA 0.007 4.120 4.120 -0.012 0.000 0.281 94 V C 1.126 177.104 176.094 -0.192 0.000 1.041 94 V CA -0.204 61.888 62.300 -0.347 0.000 1.016 94 V CB 1.287 32.886 31.823 -0.373 0.000 0.984 94 V HN 0.213 nan 8.190 nan 0.000 0.478 95 D N 8.365 128.643 120.400 -0.204 0.000 2.487 95 D HA 0.024 4.657 4.640 -0.012 0.000 0.243 95 D C -1.192 174.794 176.300 -0.524 0.000 1.154 95 D CA -1.149 52.749 54.000 -0.169 0.000 0.876 95 D CB 1.818 42.597 40.800 -0.034 0.000 1.161 95 D HN 0.320 nan 8.370 nan 0.000 0.478 96 P HA -0.130 nan 4.420 nan 0.000 0.225 96 P C 0.931 177.854 177.300 -0.628 0.000 1.148 96 P CA 0.628 63.174 63.100 -0.924 0.000 0.779 96 P CB 0.136 31.311 31.700 -0.876 0.000 0.780 97 A N 0.369 122.947 122.820 -0.403 0.000 2.125 97 A HA -0.165 4.148 4.320 -0.012 0.000 0.219 97 A C 1.922 179.331 177.584 -0.291 0.000 1.156 97 A CA 1.512 53.394 52.037 -0.258 0.000 0.671 97 A CB -1.502 17.401 19.000 -0.160 0.000 0.794 97 A HN 0.259 nan 8.150 nan 0.000 0.459 98 N N -1.183 117.246 118.700 -0.451 0.000 2.457 98 N HA 0.029 4.762 4.740 -0.012 0.000 0.180 98 N C 0.929 176.241 175.510 -0.330 0.000 1.050 98 N CA 0.735 53.555 53.050 -0.383 0.000 0.906 98 N CB -0.212 38.040 38.487 -0.392 0.000 0.968 98 N HN 0.430 nan 8.380 nan 0.000 0.445 99 F N 2.012 121.860 119.950 -0.170 0.000 2.126 99 F HA -0.166 4.352 4.527 -0.016 0.000 0.299 99 F C 2.257 177.980 175.800 -0.128 0.000 1.096 99 F CA 0.936 58.840 58.000 -0.159 0.000 1.255 99 F CB -0.644 38.240 39.000 -0.193 0.000 0.997 99 F HN 0.126 nan 8.300 nan 0.000 0.479 100 K N 0.571 120.990 120.400 0.033 0.000 2.211 100 K HA -0.116 4.197 4.320 -0.012 0.000 0.203 100 K C 1.960 178.537 176.600 -0.039 0.000 1.050 100 K CA 1.699 57.987 56.287 0.003 0.000 0.945 100 K CB -0.695 31.795 32.500 -0.016 0.000 0.732 100 K HN 0.285 nan 8.250 nan 0.000 0.451 101 I N 1.129 121.613 120.570 -0.143 0.000 2.202 101 I HA -0.233 3.930 4.170 -0.012 0.000 0.242 101 I C 2.395 178.410 176.117 -0.170 0.000 1.091 101 I CA 0.591 61.699 61.300 -0.320 0.000 1.368 101 I CB -0.210 37.441 38.000 -0.582 0.000 1.058 101 I HN 0.123 nan 8.210 nan 0.000 0.410 102 L N 1.153 122.333 121.223 -0.071 0.000 2.083 102 L HA -0.192 4.141 4.340 -0.012 0.000 0.209 102 L C 2.099 178.990 176.870 0.035 0.000 1.083 102 L CA 1.849 56.699 54.840 0.016 0.000 0.752 102 L CB -0.981 41.127 42.059 0.080 0.000 0.899 102 L HN 0.199 nan 8.230 nan 0.000 0.433 103 N N -0.804 117.921 118.700 0.042 0.000 2.069 103 N HA -0.260 4.473 4.740 -0.012 0.000 0.191 103 N C 1.931 177.491 175.510 0.083 0.000 1.031 103 N CA 1.697 54.779 53.050 0.053 0.000 0.852 103 N CB -0.515 38.004 38.487 0.052 0.000 1.018 103 N HN 0.589 nan 8.380 nan 0.000 0.423 104 H N 0.240 119.318 119.070 0.013 0.000 2.352 104 H HA 0.011 4.570 4.556 0.005 0.000 0.299 104 H C 1.971 177.331 175.328 0.054 0.000 1.097 104 H CA 1.787 57.863 56.048 0.047 0.000 1.311 104 H CB -0.484 29.311 29.762 0.055 0.000 1.377 104 H HN 0.174 nan 8.280 nan 0.000 0.504 105 C N -0.020 119.270 119.300 -0.017 0.000 2.425 105 C HA -0.075 4.378 4.460 -0.012 0.000 0.277 105 C C 2.933 177.882 174.990 -0.069 0.000 1.280 105 C CA 0.948 59.942 59.018 -0.040 0.000 1.744 105 C CB -1.069 26.713 27.740 0.070 0.000 1.989 105 C HN 0.597 nan 8.230 nan 0.000 0.491 106 I N 0.598 121.145 120.570 -0.038 0.000 2.226 106 I HA -0.215 3.948 4.170 -0.012 0.000 0.245 106 I C 2.398 178.435 176.117 -0.134 0.000 1.100 106 I CA 1.530 62.805 61.300 -0.041 0.000 1.374 106 I CB -0.380 37.622 38.000 0.003 0.000 1.057 106 I HN 0.334 nan 8.210 nan 0.000 0.413 107 L N -0.242 120.885 121.223 -0.161 0.000 2.046 107 L HA -0.206 4.127 4.340 -0.012 0.000 0.208 107 L C 2.614 179.292 176.870 -0.321 0.000 1.077 107 L CA 1.044 55.713 54.840 -0.286 0.000 0.747 107 L CB -0.734 41.253 42.059 -0.120 0.000 0.896 107 L HN 0.098 nan 8.230 nan 0.000 0.432 108 V N -0.465 119.289 119.914 -0.267 0.000 2.295 108 V HA -0.256 3.857 4.120 -0.012 0.000 0.246 108 V C 2.460 178.471 176.094 -0.138 0.000 1.049 108 V CA 1.634 63.817 62.300 -0.194 0.000 1.024 108 V CB -0.242 31.455 31.823 -0.211 0.000 0.648 108 V HN 0.196 nan 8.190 nan 0.000 0.447 109 V N -0.202 119.639 119.914 -0.122 0.000 2.295 109 V HA -0.259 3.854 4.120 -0.012 0.000 0.246 109 V C 2.175 178.218 176.094 -0.086 0.000 1.049 109 V CA 2.215 64.470 62.300 -0.075 0.000 1.024 109 V CB -0.512 31.292 31.823 -0.033 0.000 0.648 109 V HN 0.444 nan 8.190 nan 0.000 0.447 110 I N 0.082 120.552 120.570 -0.167 0.000 2.208 110 I HA -0.232 3.931 4.170 -0.012 0.000 0.245 110 I C 2.554 178.564 176.117 -0.179 0.000 1.097 110 I CA 1.605 62.800 61.300 -0.175 0.000 1.363 110 I CB -0.406 37.294 38.000 -0.500 0.000 1.051 110 I HN 0.267 nan 8.210 nan 0.000 0.413 111 S N 0.246 115.781 115.700 -0.275 0.000 2.368 111 S HA -0.194 4.269 4.470 -0.012 0.000 0.225 111 S C 2.146 176.757 174.600 0.018 0.000 1.030 111 S CA 2.028 60.230 58.200 0.003 0.000 0.999 111 S CB -0.601 62.652 63.200 0.089 0.000 0.844 111 S HN 0.662 nan 8.310 nan 0.000 0.459 112 T N 0.198 114.731 114.554 -0.035 0.000 2.867 112 T HA 0.061 4.403 4.350 -0.012 0.000 0.268 112 T C 1.647 176.284 174.700 -0.106 0.000 1.057 112 T CA 0.986 63.058 62.100 -0.047 0.000 1.136 112 T CB -0.337 68.500 68.868 -0.052 0.000 0.874 112 T HN 0.304 nan 8.240 nan 0.000 0.466 113 M N -0.580 118.924 119.600 -0.160 0.000 2.466 113 M HA 0.341 4.814 4.480 -0.012 0.000 0.265 113 M C -0.014 175.825 176.300 -0.768 0.000 1.122 113 M CA 0.742 55.776 55.300 -0.444 0.000 1.157 113 M CB 0.477 32.791 32.600 -0.476 0.000 1.352 113 M HN 0.170 nan 8.290 nan 0.000 0.464 114 F N 0.094 120.029 119.950 -0.025 0.000 2.564 114 F HA 0.301 4.820 4.527 -0.013 0.000 0.329 114 F C -1.765 174.079 175.800 0.073 0.000 1.458 114 F CA -1.739 56.267 58.000 0.010 0.000 1.117 114 F CB 0.191 39.190 39.000 -0.003 0.000 1.383 114 F HN -0.101 nan 8.300 nan 0.000 0.571 115 P HA -0.212 nan 4.420 nan 0.000 0.218 115 P C 1.207 178.606 177.300 0.164 0.000 1.148 115 P CA 1.530 64.725 63.100 0.158 0.000 0.822 115 P CB 0.415 32.163 31.700 0.079 0.000 0.784 116 K N 0.281 120.768 120.400 0.144 0.000 2.062 116 K HA -0.075 4.238 4.320 -0.012 0.000 0.205 116 K C 2.033 178.715 176.600 0.137 0.000 1.051 116 K CA 1.259 57.616 56.287 0.117 0.000 0.941 116 K CB -0.510 32.045 32.500 0.092 0.000 0.719 116 K HN 0.187 nan 8.250 nan 0.000 0.440 117 E N 0.238 120.554 120.200 0.193 0.000 2.158 117 E HA -0.058 4.285 4.350 -0.012 0.000 0.191 117 E C 0.403 177.135 176.600 0.218 0.000 0.982 117 E CA 0.296 56.797 56.400 0.169 0.000 0.823 117 E CB -0.146 29.640 29.700 0.143 0.000 0.766 117 E HN 0.071 nan 8.360 nan 0.000 0.468 118 F N 2.783 122.790 119.950 0.094 0.000 2.659 118 F HA 0.112 4.630 4.527 -0.016 0.000 0.360 118 F C 0.296 176.151 175.800 0.091 0.000 1.218 118 F CA -0.611 57.438 58.000 0.082 0.000 1.317 118 F CB -0.870 38.178 39.000 0.081 0.000 1.697 118 F HN -0.185 nan 8.300 nan 0.000 0.637 119 T N 0.949 115.453 114.554 -0.083 0.000 2.788 119 T HA 0.233 4.576 4.350 -0.012 0.000 0.287 119 T C -1.558 173.014 174.700 -0.215 0.000 1.007 119 T CA -1.466 60.572 62.100 -0.102 0.000 1.005 119 T CB 1.036 69.879 68.868 -0.042 0.000 1.012 119 T HN 0.108 nan 8.240 nan 0.000 0.530 120 P HA -0.045 nan 4.420 nan 0.000 0.216 120 P C 1.375 178.594 177.300 -0.135 0.000 1.150 120 P CA 1.086 64.101 63.100 -0.141 0.000 0.837 120 P CB 0.049 31.694 31.700 -0.093 0.000 0.786 121 E N -0.651 119.495 120.200 -0.090 0.000 2.106 121 E HA -0.112 4.231 4.350 -0.012 0.000 0.192 121 E C 2.070 178.642 176.600 -0.046 0.000 0.984 121 E CA 1.065 57.430 56.400 -0.059 0.000 0.806 121 E CB -0.481 29.198 29.700 -0.035 0.000 0.750 121 E HN 0.153 nan 8.360 nan 0.000 0.458 122 A N 0.687 123.468 122.820 -0.066 0.000 1.898 122 A HA -0.229 4.084 4.320 -0.012 0.000 0.216 122 A C 1.908 179.490 177.584 -0.003 0.000 1.181 122 A CA 1.693 53.721 52.037 -0.015 0.000 0.620 122 A CB -0.760 18.254 19.000 0.024 0.000 0.819 122 A HN 0.385 nan 8.150 nan 0.000 0.442 123 H N -1.280 117.548 119.070 -0.403 0.000 2.353 123 H HA -0.087 4.460 4.556 -0.016 0.000 0.300 123 H C 2.110 177.407 175.328 -0.053 0.000 1.090 123 H CA 1.379 57.196 56.048 -0.385 0.000 1.327 123 H CB 0.074 29.418 29.762 -0.697 0.000 1.383 123 H HN 0.229 nan 8.280 nan 0.000 0.508 124 V N -0.065 119.853 119.914 0.007 0.000 2.295 124 V HA -0.238 3.875 4.120 -0.012 0.000 0.246 124 V C 2.225 178.368 176.094 0.081 0.000 1.049 124 V CA 2.347 64.646 62.300 -0.002 0.000 1.024 124 V CB -0.385 31.404 31.823 -0.057 0.000 0.648 124 V HN 0.459 nan 8.190 nan 0.000 0.447 125 S N -0.228 115.520 115.700 0.081 0.000 2.383 125 S HA -0.116 4.346 4.470 -0.012 0.000 0.227 125 S C 1.700 176.400 174.600 0.166 0.000 1.026 125 S CA 1.666 59.924 58.200 0.096 0.000 0.981 125 S CB -0.349 62.883 63.200 0.053 0.000 0.818 125 S HN 0.506 nan 8.310 nan 0.000 0.472 126 L N 1.980 123.331 121.223 0.214 0.000 2.093 126 L HA -0.061 4.272 4.340 -0.012 0.000 0.208 126 L C 1.860 178.936 176.870 0.344 0.000 1.085 126 L CA 1.703 56.723 54.840 0.299 0.000 0.755 126 L CB -0.591 41.691 42.059 0.371 0.000 0.904 126 L HN 0.150 nan 8.230 nan 0.000 0.435 127 D N -0.698 119.893 120.400 0.318 0.000 2.117 127 D HA -0.199 4.434 4.640 -0.012 0.000 0.198 127 D C 2.125 178.531 176.300 0.177 0.000 0.982 127 D CA 1.381 55.541 54.000 0.268 0.000 0.828 127 D CB 0.094 41.071 40.800 0.295 0.000 0.967 127 D HN 0.255 nan 8.370 nan 0.000 0.464 128 K N -0.798 119.697 120.400 0.159 0.000 2.057 128 K HA -0.135 4.178 4.320 -0.012 0.000 0.207 128 K C 2.088 178.765 176.600 0.128 0.000 1.049 128 K CA 0.978 57.332 56.287 0.112 0.000 0.931 128 K CB -0.351 32.206 32.500 0.096 0.000 0.714 128 K HN 0.212 nan 8.250 nan 0.000 0.440 129 F N 1.842 121.806 119.950 0.023 0.000 2.102 129 F HA -0.156 4.366 4.527 -0.009 0.000 0.298 129 F C 1.713 177.499 175.800 -0.023 0.000 1.105 129 F CA 1.322 59.318 58.000 -0.006 0.000 1.239 129 F CB -0.235 38.761 39.000 -0.007 0.000 0.991 129 F HN -0.122 nan 8.300 nan 0.000 0.474 130 L N -0.454 120.728 121.223 -0.068 0.000 2.131 130 L HA -0.202 4.130 4.340 -0.012 0.000 0.210 130 L C 2.499 179.263 176.870 -0.178 0.000 1.092 130 L CA 1.298 56.017 54.840 -0.201 0.000 0.759 130 L CB -0.914 41.150 42.059 0.007 0.000 0.903 130 L HN 0.121 nan 8.230 nan 0.000 0.435 131 S N 0.109 115.762 115.700 -0.078 0.000 2.382 131 S HA -0.118 4.345 4.470 -0.012 0.000 0.228 131 S C 2.034 176.558 174.600 -0.127 0.000 1.027 131 S CA 1.215 59.373 58.200 -0.069 0.000 0.991 131 S CB -0.498 62.692 63.200 -0.017 0.000 0.823 131 S HN 0.613 nan 8.310 nan 0.000 0.469 132 G N 1.175 109.877 108.800 -0.164 0.000 2.408 132 G HA2 -0.121 3.831 3.960 -0.012 0.000 0.217 132 G HA3 -0.121 3.831 3.960 -0.012 0.000 0.217 132 G C 1.433 176.163 174.900 -0.282 0.000 1.150 132 G CA 0.790 45.779 45.100 -0.184 0.000 0.776 132 G HN 0.417 nan 8.290 nan 0.000 0.542 133 V N 1.545 121.194 119.914 -0.442 0.000 2.295 133 V HA -0.127 3.986 4.120 -0.012 0.000 0.246 133 V C 3.329 179.184 176.094 -0.398 0.000 1.049 133 V CA 2.006 64.018 62.300 -0.479 0.000 1.024 133 V CB -0.819 30.634 31.823 -0.618 0.000 0.648 133 V HN 0.463 nan 8.190 nan 0.000 0.447 134 A N -0.193 122.434 122.820 -0.323 0.000 1.908 134 A HA -0.218 4.095 4.320 -0.012 0.000 0.218 134 A C 2.168 179.602 177.584 -0.249 0.000 1.181 134 A CA 2.179 54.041 52.037 -0.293 0.000 0.627 134 A CB -0.606 18.343 19.000 -0.084 0.000 0.818 134 A HN 0.456 nan 8.150 nan 0.000 0.445 135 L N -0.381 120.740 121.223 -0.170 0.000 2.083 135 L HA -0.029 4.304 4.340 -0.012 0.000 0.209 135 L C 2.628 179.424 176.870 -0.122 0.000 1.083 135 L CA 2.152 56.925 54.840 -0.112 0.000 0.752 135 L CB -0.732 41.277 42.059 -0.083 0.000 0.899 135 L HN 0.334 nan 8.230 nan 0.000 0.433 136 A N -0.724 121.994 122.820 -0.171 0.000 1.898 136 A HA -0.107 4.206 4.320 -0.012 0.000 0.216 136 A C 2.229 179.708 177.584 -0.175 0.000 1.181 136 A CA 1.660 53.608 52.037 -0.149 0.000 0.620 136 A CB -0.811 18.089 19.000 -0.166 0.000 0.819 136 A HN 0.476 nan 8.150 nan 0.000 0.442 137 L N -0.839 120.179 121.223 -0.343 0.000 2.275 137 L HA -0.128 4.205 4.340 -0.012 0.000 0.215 137 L C 2.724 179.514 176.870 -0.133 0.000 1.119 137 L CA 0.786 55.348 54.840 -0.462 0.000 0.790 137 L CB -0.317 41.017 42.059 -1.208 0.000 0.919 137 L HN 0.439 nan 8.230 nan 0.000 0.443 138 A N -0.618 122.154 122.820 -0.079 0.000 2.208 138 A HA -0.120 4.193 4.320 -0.012 0.000 0.209 138 A C 2.017 179.757 177.584 0.260 0.000 1.161 138 A CA 0.738 52.859 52.037 0.140 0.000 0.782 138 A CB -0.192 18.807 19.000 -0.002 0.000 0.816 138 A HN 0.333 nan 8.150 nan 0.000 0.477 139 E N 1.083 121.367 120.200 0.140 0.000 2.086 139 E HA -0.205 4.137 4.350 -0.012 0.000 0.200 139 E C 1.615 178.304 176.600 0.148 0.000 1.012 139 E CA 1.518 57.983 56.400 0.108 0.000 0.812 139 E CB -0.115 29.613 29.700 0.047 0.000 0.743 139 E HN 0.383 nan 8.360 nan 0.000 0.453 140 R N -0.438 120.164 120.500 0.171 0.000 2.320 140 R HA 0.042 4.375 4.340 -0.012 0.000 0.211 140 R C 1.377 177.719 176.300 0.070 0.000 0.931 140 R CA 0.193 56.379 56.100 0.142 0.000 1.071 140 R CB -0.400 29.993 30.300 0.156 0.000 1.025 140 R HN 0.397 nan 8.270 nan 0.000 0.495 141 Y N 1.047 121.385 120.300 0.064 0.000 2.286 141 Y HA -0.090 4.461 4.550 0.002 0.000 0.293 141 Y C 1.280 177.177 175.900 -0.004 0.000 1.124 141 Y CA 0.847 58.947 58.100 0.001 0.000 1.178 141 Y CB 0.350 38.821 38.460 0.018 0.000 1.010 141 Y HN 0.055 nan 8.280 nan 0.000 0.536 142 R N 0.000 120.598 120.500 0.164 0.000 2.786 142 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 142 R CA 0.000 56.161 56.100 0.102 0.000 0.921 142 R CB 0.000 30.353 30.300 0.089 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535