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 1qjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.130 176.300 -0.284 0.000 1.140 1 M CA 0.000 55.175 55.300 -0.209 0.000 0.988 1 M CB 0.000 32.467 32.600 -0.222 0.000 1.302 2 N N 6.086 124.697 118.700 -0.148 0.000 2.800 2 N HA 0.338 nan 4.740 nan 0.000 0.240 2 N C -0.735 174.714 175.510 -0.101 0.000 1.096 2 N CA -1.368 51.607 53.050 -0.125 0.000 0.877 2 N CB -0.032 38.398 38.487 -0.095 0.000 1.138 2 N HN 0.206 8.526 8.380 -0.100 0.000 0.509 3 T N -1.304 113.202 114.554 -0.080 0.000 2.927 3 T HA 0.574 nan 4.350 nan 0.000 0.281 3 T C -0.805 173.851 174.700 -0.072 0.000 0.998 3 T CA -3.139 58.927 62.100 -0.057 0.000 1.019 3 T CB 0.441 69.287 68.868 -0.037 0.000 1.061 3 T HN -0.447 7.756 8.240 -0.063 0.000 0.518 4 P HA -0.186 nan 4.420 nan 0.000 0.215 4 P C 1.834 179.087 177.300 -0.079 0.000 1.153 4 P CA 2.825 65.881 63.100 -0.072 0.000 0.853 4 P CB 0.036 31.712 31.700 -0.040 0.000 0.788 5 E N -3.063 117.109 120.200 -0.047 0.000 2.097 5 E HA -0.301 nan 4.350 nan 0.000 0.196 5 E C 2.329 178.902 176.600 -0.045 0.000 1.000 5 E CA 3.584 59.961 56.400 -0.038 0.000 0.804 5 E CB -0.895 28.796 29.700 -0.015 0.000 0.740 5 E HN 0.655 8.988 8.360 -0.036 0.005 0.454 6 H N 0.338 119.326 119.070 -0.136 0.000 2.357 6 H HA -0.159 nan 4.556 nan 0.000 0.301 6 H C 2.215 177.410 175.328 -0.221 0.000 1.082 6 H CA 3.298 59.254 56.048 -0.154 0.000 1.342 6 H CB 0.162 29.827 29.762 -0.161 0.000 1.389 6 H HN -0.627 7.579 8.280 0.041 0.099 0.511 7 M N -1.663 117.674 119.600 -0.438 0.000 2.229 7 M HA -0.387 nan 4.480 nan 0.000 0.264 7 M C 2.307 178.454 176.300 -0.254 0.000 1.063 7 M CA 4.237 59.154 55.300 -0.638 0.000 1.114 7 M CB -0.095 32.054 32.600 -0.751 0.000 1.387 7 M HN -0.203 7.920 8.290 -0.278 0.000 0.420 8 T N 1.578 116.011 114.554 -0.201 0.000 2.857 8 T HA -0.218 nan 4.350 nan 0.000 0.266 8 T C 1.558 176.160 174.700 -0.163 0.000 1.048 8 T CA 4.750 66.757 62.100 -0.156 0.000 1.139 8 T CB -0.676 68.128 68.868 -0.106 0.000 0.874 8 T HN 0.165 8.196 8.240 -0.191 0.094 0.455 9 A N 1.083 123.803 122.820 -0.166 0.000 1.969 9 A HA -0.120 nan 4.320 nan 0.000 0.218 9 A C 1.755 179.251 177.584 -0.147 0.000 1.169 9 A CA 3.059 55.014 52.037 -0.138 0.000 0.635 9 A CB -0.768 18.166 19.000 -0.111 0.000 0.810 9 A HN -0.177 7.779 8.150 -0.180 0.086 0.445 10 V N -0.541 119.257 119.914 -0.193 0.000 2.358 10 V HA -0.406 nan 4.120 nan 0.000 0.246 10 V C 1.935 177.997 176.094 -0.053 0.000 1.047 10 V CA 4.638 66.882 62.300 -0.093 0.000 1.035 10 V CB -0.663 31.171 31.823 0.019 0.000 0.658 10 V HN -0.213 7.808 8.190 -0.282 0.000 0.452 11 V N -0.484 119.326 119.914 -0.173 0.000 2.332 11 V HA -0.560 nan 4.120 nan 0.000 0.248 11 V C 1.922 177.827 176.094 -0.316 0.000 1.055 11 V CA 4.535 66.541 62.300 -0.490 0.000 1.038 11 V CB -0.887 30.427 31.823 -0.848 0.000 0.651 11 V HN -0.269 7.828 8.190 -0.155 0.000 0.450 12 Q N -1.894 117.778 119.800 -0.214 0.000 2.124 12 Q HA -0.360 nan 4.340 nan 0.000 0.202 12 Q C 2.760 178.717 176.000 -0.072 0.000 0.977 12 Q CA 3.572 59.295 55.803 -0.134 0.000 0.850 12 Q CB -0.360 28.315 28.738 -0.105 0.000 0.901 12 Q HN -0.322 7.820 8.270 -0.209 0.003 0.429 13 R N -0.538 119.934 120.500 -0.047 0.000 2.115 13 R HA -0.277 nan 4.340 nan 0.000 0.226 13 R C 2.259 178.568 176.300 0.014 0.000 1.100 13 R CA 3.263 59.353 56.100 -0.018 0.000 0.980 13 R CB -0.073 30.219 30.300 -0.012 0.000 0.875 13 R HN -0.154 7.991 8.270 -0.062 0.088 0.445 14 Y N 1.234 121.472 120.300 -0.103 0.000 2.133 14 Y HA -0.405 nan 4.550 nan 0.000 0.287 14 Y C 1.699 177.557 175.900 -0.069 0.000 1.134 14 Y CA 3.820 61.878 58.100 -0.071 0.000 1.133 14 Y CB -0.053 38.393 38.460 -0.024 0.000 0.987 14 Y HN -0.227 8.016 8.280 0.111 0.104 0.502 15 V N -1.407 118.445 119.914 -0.103 0.000 2.343 15 V HA -0.566 nan 4.120 nan 0.000 0.247 15 V C 1.937 177.958 176.094 -0.121 0.000 1.051 15 V CA 4.306 66.514 62.300 -0.153 0.000 1.036 15 V CB -1.305 30.470 31.823 -0.080 0.000 0.654 15 V HN -0.151 8.037 8.190 -0.003 0.000 0.451 16 A N -1.490 121.279 122.820 -0.084 0.000 1.898 16 A HA -0.301 nan 4.320 nan 0.000 0.216 16 A C 1.812 179.353 177.584 -0.071 0.000 1.181 16 A CA 3.231 55.233 52.037 -0.058 0.000 0.620 16 A CB -0.718 18.258 19.000 -0.040 0.000 0.819 16 A HN -0.224 7.878 8.150 -0.072 0.005 0.442 17 A N -1.440 121.323 122.820 -0.095 0.000 1.930 17 A HA -0.227 nan 4.320 nan 0.000 0.217 17 A C 1.878 179.386 177.584 -0.128 0.000 1.175 17 A CA 2.763 54.742 52.037 -0.096 0.000 0.627 17 A CB -0.633 18.313 19.000 -0.091 0.000 0.815 17 A HN 0.010 7.995 8.150 -0.096 0.107 0.443 18 L N -1.804 119.295 121.223 -0.206 0.000 2.046 18 L HA -0.320 nan 4.340 nan 0.000 0.208 18 L C 2.566 179.392 176.870 -0.073 0.000 1.077 18 L CA 2.974 57.706 54.840 -0.181 0.000 0.747 18 L CB -0.558 41.335 42.059 -0.277 0.000 0.896 18 L HN -0.035 8.031 8.230 -0.274 0.000 0.432 19 N N -0.864 117.802 118.700 -0.057 0.000 2.453 19 N HA -0.166 nan 4.740 nan 0.000 0.183 19 N C 0.124 175.627 175.510 -0.012 0.000 1.041 19 N CA 2.523 55.564 53.050 -0.014 0.000 0.900 19 N CB 0.048 38.531 38.487 -0.007 0.000 0.961 19 N HN -0.115 8.142 8.380 -0.082 0.075 0.443 20 A N -3.610 119.195 122.820 -0.026 0.000 2.470 20 A HA 0.311 nan 4.320 nan 0.000 0.251 20 A C 0.280 177.855 177.584 -0.016 0.000 1.245 20 A CA -0.704 51.323 52.037 -0.017 0.000 0.932 20 A CB 0.431 19.420 19.000 -0.018 0.000 1.037 20 A HN -0.755 7.190 8.150 -0.044 0.179 0.522 21 G N -0.062 108.725 108.800 -0.021 0.000 2.283 21 G HA2 -0.362 nan 3.960 nan 0.000 0.280 21 G HA3 -0.362 nan 3.960 nan 0.000 0.280 21 G C -0.523 174.367 174.900 -0.017 0.000 1.029 21 G CA 0.613 45.703 45.100 -0.016 0.000 0.840 21 G HN -0.590 7.628 8.290 -0.026 0.056 0.505 22 D N 0.056 120.440 120.400 -0.028 0.000 2.468 22 D HA 0.159 nan 4.640 nan 0.000 0.218 22 D C -0.075 176.210 176.300 -0.025 0.000 1.155 22 D CA -1.721 52.266 54.000 -0.022 0.000 0.924 22 D CB 0.116 40.901 40.800 -0.025 0.000 1.029 22 D HN -0.443 7.885 8.370 -0.040 0.018 0.515 23 L N 5.453 126.671 121.223 -0.008 0.000 2.093 23 L HA -0.205 nan 4.340 nan 0.000 0.208 23 L C 0.944 177.821 176.870 0.012 0.000 1.085 23 L CA 2.724 57.566 54.840 0.004 0.000 0.755 23 L CB 0.196 42.267 42.059 0.019 0.000 0.904 23 L HN -0.140 8.088 8.230 -0.003 0.000 0.435 24 D N -1.918 118.491 120.400 0.014 0.000 2.277 24 D HA -0.100 nan 4.640 nan 0.000 0.208 24 D C 2.582 178.896 176.300 0.024 0.000 0.962 24 D CA 2.757 56.771 54.000 0.023 0.000 0.865 24 D CB -0.642 40.170 40.800 0.020 0.000 0.939 24 D HN -0.261 8.178 8.370 0.009 -0.063 0.510 25 G N -0.168 108.637 108.800 0.009 0.000 2.394 25 G HA2 -0.182 nan 3.960 nan 0.000 0.215 25 G HA3 -0.182 nan 3.960 nan 0.000 0.215 25 G C 1.052 175.963 174.900 0.018 0.000 1.165 25 G CA 1.639 46.744 45.100 0.008 0.000 0.784 25 G HN -0.152 8.435 8.290 0.000 -0.297 0.535 26 I N 1.549 122.116 120.570 -0.005 0.000 2.142 26 I HA -0.491 nan 4.170 nan 0.000 0.240 26 I C 2.204 178.413 176.117 0.153 0.000 1.078 26 I CA 3.800 65.104 61.300 0.006 0.000 1.343 26 I CB 0.025 37.905 38.000 -0.200 0.000 1.046 26 I HN -0.569 7.624 8.210 -0.028 0.000 0.405 27 V N -1.251 118.738 119.914 0.125 0.000 2.594 27 V HA -0.357 nan 4.120 nan 0.000 0.253 27 V C 2.073 178.287 176.094 0.200 0.000 1.069 27 V CA 3.489 65.908 62.300 0.199 0.000 1.082 27 V CB -1.584 30.302 31.823 0.106 0.000 0.680 27 V HN -0.498 7.726 8.190 0.056 0.000 0.469 28 A N 0.050 122.940 122.820 0.117 0.000 2.067 28 A HA -0.184 nan 4.320 nan 0.000 0.219 28 A C 0.974 178.594 177.584 0.061 0.000 1.158 28 A CA 2.758 54.842 52.037 0.079 0.000 0.661 28 A CB -0.585 18.444 19.000 0.048 0.000 0.801 28 A HN -0.383 7.792 8.150 0.091 0.029 0.452 29 L N -4.767 116.478 121.223 0.037 0.000 2.217 29 L HA -0.132 nan 4.340 nan 0.000 0.211 29 L C -0.539 176.170 176.870 -0.268 0.000 1.107 29 L CA 1.241 55.998 54.840 -0.139 0.000 0.783 29 L CB 0.010 41.900 42.059 -0.282 0.000 0.919 29 L HN -0.700 7.538 8.230 0.092 0.047 0.442 30 F N -2.564 117.331 119.950 -0.092 0.000 2.371 30 F HA 0.128 nan 4.527 nan 0.000 0.329 30 F C -0.733 175.025 175.800 -0.071 0.000 1.107 30 F CA -0.777 57.150 58.000 -0.121 0.000 1.137 30 F CB 0.833 39.773 39.000 -0.100 0.000 1.214 30 F HN -0.813 7.644 8.300 0.313 0.031 0.536 31 A N 1.155 124.035 122.820 0.101 0.000 2.351 31 A HA 0.054 nan 4.320 nan 0.000 0.257 31 A C 0.384 178.009 177.584 0.068 0.000 1.087 31 A CA -0.498 51.573 52.037 0.056 0.000 0.798 31 A CB 0.189 19.202 19.000 0.022 0.000 1.033 31 A HN 0.740 8.942 8.150 0.087 0.000 0.488 32 D N 1.248 121.674 120.400 0.043 0.000 2.221 32 D HA -0.266 nan 4.640 nan 0.000 0.204 32 D C 0.318 176.626 176.300 0.015 0.000 0.982 32 D CA 3.489 57.507 54.000 0.031 0.000 0.857 32 D CB -0.104 40.709 40.800 0.023 0.000 0.934 32 D HN 0.525 8.916 8.370 0.036 0.000 0.475 33 D N -5.432 114.975 120.400 0.012 0.000 2.368 33 D HA -0.010 nan 4.640 nan 0.000 0.218 33 D C -0.307 175.988 176.300 -0.008 0.000 1.112 33 D CA -0.833 53.166 54.000 -0.002 0.000 0.834 33 D CB -0.728 40.071 40.800 -0.002 0.000 0.953 33 D HN -0.169 8.185 8.370 0.017 0.026 0.505 34 A N 0.372 123.196 122.820 0.007 0.000 2.429 34 A HA 0.039 nan 4.320 nan 0.000 0.242 34 A C -0.904 176.654 177.584 -0.043 0.000 1.088 34 A CA 0.900 52.943 52.037 0.010 0.000 0.784 34 A CB 0.884 19.954 19.000 0.118 0.000 1.038 34 A HN -0.227 7.742 8.150 0.025 0.196 0.501 35 T N -4.605 109.917 114.554 -0.053 0.000 2.924 35 T HA 0.779 nan 4.350 nan 0.000 0.291 35 T C -1.456 173.166 174.700 -0.129 0.000 1.045 35 T CA -2.101 59.939 62.100 -0.101 0.000 1.015 35 T CB 2.576 71.396 68.868 -0.081 0.000 1.103 35 T HN -0.207 8.014 8.240 -0.031 0.000 0.496 36 V N 0.415 120.207 119.914 -0.204 0.000 2.623 36 V HA 0.505 nan 4.120 nan 0.000 0.304 36 V C -2.317 173.609 176.094 -0.279 0.000 1.054 36 V CA -0.346 61.798 62.300 -0.260 0.000 0.882 36 V CB 3.292 34.829 31.823 -0.477 0.000 1.002 36 V HN 0.715 8.777 8.190 -0.214 0.000 0.424 37 E N 8.798 128.884 120.200 -0.190 0.000 2.346 37 E HA 0.383 nan 4.350 nan 0.000 0.239 37 E C -2.677 173.834 176.600 -0.149 0.000 0.943 37 E CA -1.673 54.626 56.400 -0.169 0.000 0.751 37 E CB 2.009 31.654 29.700 -0.091 0.000 1.241 37 E HN 0.155 8.447 8.360 -0.114 0.000 0.423 38 N N 5.919 124.477 118.700 -0.238 0.000 2.549 38 N HA 0.319 nan 4.740 nan 0.000 0.281 38 N C -2.702 172.782 175.510 -0.042 0.000 1.084 38 N CA -2.860 50.135 53.050 -0.091 0.000 0.862 38 N CB 1.360 39.797 38.487 -0.084 0.000 1.333 38 N HN 0.217 8.384 8.380 -0.354 0.000 0.523 39 P HA 0.375 nan 4.420 nan 0.000 0.281 39 P C -1.458 175.721 177.300 -0.202 0.000 1.281 39 P CA -0.995 61.958 63.100 -0.244 0.000 0.811 39 P CB 2.056 33.378 31.700 -0.630 0.000 1.154 40 V N 0.468 120.260 119.914 -0.204 0.000 2.557 40 V HA -0.367 nan 4.120 nan 0.000 0.301 40 V C 0.714 176.725 176.094 -0.139 0.000 1.026 40 V CA 2.143 64.365 62.300 -0.130 0.000 1.137 40 V CB -1.402 30.363 31.823 -0.096 0.000 0.917 40 V HN -0.022 8.017 8.190 -0.253 0.000 0.484 41 G N 7.611 116.352 108.800 -0.100 0.000 2.231 41 G HA2 -0.202 nan 3.960 nan 0.000 0.206 41 G HA3 -0.202 nan 3.960 nan 0.000 0.206 41 G C -0.874 173.978 174.900 -0.080 0.000 0.996 41 G CA -0.072 44.976 45.100 -0.086 0.000 0.645 41 G HN 0.493 9.058 8.290 -0.085 -0.325 0.498 42 S N 2.416 118.062 115.700 -0.091 0.000 2.730 42 S HA 0.239 nan 4.470 nan 0.000 0.284 42 S C -0.460 174.092 174.600 -0.080 0.000 1.153 42 S CA -0.690 57.463 58.200 -0.080 0.000 0.995 42 S CB 1.874 65.024 63.200 -0.083 0.000 1.058 42 S HN -0.476 7.711 8.310 -0.106 0.059 0.552 43 E N 0.292 120.448 120.200 -0.073 0.000 2.324 43 E HA 0.151 nan 4.350 nan 0.000 0.271 43 E C -1.664 174.876 176.600 -0.101 0.000 1.028 43 E CA -2.007 54.350 56.400 -0.072 0.000 0.890 43 E CB -0.989 28.677 29.700 -0.057 0.000 1.004 43 E HN 0.205 8.527 8.360 -0.064 0.000 0.431 44 P HA 0.012 nan 4.420 nan 0.000 0.268 44 P C -1.226 175.992 177.300 -0.138 0.000 1.205 44 P CA 0.118 63.141 63.100 -0.128 0.000 0.771 44 P CB 0.326 31.969 31.700 -0.095 0.000 0.858 45 R N 4.023 124.406 120.500 -0.196 0.000 2.297 45 R HA 0.293 nan 4.340 nan 0.000 0.308 45 R C -0.964 175.245 176.300 -0.152 0.000 1.029 45 R CA -1.801 54.191 56.100 -0.181 0.000 0.929 45 R CB 0.894 31.033 30.300 -0.269 0.000 1.046 45 R HN 0.621 8.634 8.270 -0.250 0.107 0.461 46 S N 1.385 117.022 115.700 -0.105 0.000 2.561 46 S HA 0.488 nan 4.470 nan 0.000 0.303 46 S C -0.682 173.878 174.600 -0.067 0.000 1.110 46 S CA -0.828 57.321 58.200 -0.084 0.000 1.034 46 S CB 1.450 64.614 63.200 -0.061 0.000 1.010 46 S HN 0.262 8.519 8.310 -0.088 0.000 0.482 47 G N 7.359 116.121 108.800 -0.064 0.000 2.692 47 G HA2 -0.297 nan 3.960 nan 0.000 0.686 47 G HA3 -0.297 nan 3.960 nan 0.000 0.686 47 G C -0.084 174.787 174.900 -0.048 0.000 1.243 47 G CA -0.314 44.760 45.100 -0.043 0.000 0.782 47 G HN 0.606 8.854 8.290 -0.071 0.000 0.625 48 T N 2.913 117.453 114.554 -0.023 0.000 2.653 48 T HA -0.477 nan 4.350 nan 0.000 0.268 48 T C 1.641 176.337 174.700 -0.007 0.000 1.035 48 T CA 5.248 67.341 62.100 -0.011 0.000 1.154 48 T CB -0.259 68.617 68.868 0.013 0.000 0.862 48 T HN 0.115 8.348 8.240 -0.011 0.000 0.441 49 A N -0.005 122.813 122.820 -0.004 0.000 1.933 49 A HA -0.177 nan 4.320 nan 0.000 0.218 49 A C 1.594 179.180 177.584 0.002 0.000 1.175 49 A CA 2.664 54.703 52.037 0.003 0.000 0.628 49 A CB -0.883 18.117 19.000 0.000 0.000 0.814 49 A HN 0.202 8.348 8.150 -0.007 0.000 0.444 50 A N -1.551 121.260 122.820 -0.015 0.000 1.970 50 A HA -0.158 nan 4.320 nan 0.000 0.216 50 A C 2.202 179.781 177.584 -0.009 0.000 1.170 50 A CA 2.383 54.409 52.037 -0.017 0.000 0.645 50 A CB -0.631 18.342 19.000 -0.045 0.000 0.816 50 A HN -0.535 7.600 8.150 -0.025 0.000 0.447 51 I N -0.775 119.770 120.570 -0.043 0.000 2.286 51 I HA -0.540 nan 4.170 nan 0.000 0.245 51 I C 1.506 177.708 176.117 0.141 0.000 1.104 51 I CA 3.949 65.223 61.300 -0.044 0.000 1.397 51 I CB -0.184 37.671 38.000 -0.242 0.000 1.072 51 I HN -0.162 8.013 8.210 -0.058 0.000 0.417 52 R N -0.185 120.373 120.500 0.097 0.000 2.073 52 R HA -0.459 nan 4.340 nan 0.000 0.234 52 R C 1.752 178.117 176.300 0.109 0.000 1.134 52 R CA 4.220 60.393 56.100 0.122 0.000 0.952 52 R CB -0.116 30.224 30.300 0.066 0.000 0.850 52 R HN -0.010 8.285 8.270 0.042 0.000 0.433 53 E N -0.706 119.537 120.200 0.070 0.000 2.085 53 E HA -0.331 nan 4.350 nan 0.000 0.194 53 E C 2.093 178.712 176.600 0.032 0.000 0.994 53 E CA 2.836 59.261 56.400 0.042 0.000 0.801 53 E CB -0.888 28.830 29.700 0.031 0.000 0.743 53 E HN -0.492 7.902 8.360 0.057 0.000 0.453 54 F N 1.196 121.091 119.950 -0.090 0.000 2.102 54 F HA -0.371 nan 4.527 nan 0.000 0.298 54 F C 1.730 177.415 175.800 -0.191 0.000 1.105 54 F CA 3.520 61.411 58.000 -0.183 0.000 1.239 54 F CB 0.319 39.135 39.000 -0.306 0.000 0.991 54 F HN -0.641 7.764 8.300 0.175 0.000 0.474 55 Y N -2.149 118.099 120.300 -0.087 0.000 2.373 55 Y HA -0.420 nan 4.550 nan 0.000 0.293 55 Y C 1.967 177.763 175.900 -0.174 0.000 1.129 55 Y CA 3.422 61.423 58.100 -0.165 0.000 1.226 55 Y CB -0.806 37.679 38.460 0.041 0.000 1.000 55 Y HN -0.042 8.362 8.280 0.207 0.000 0.549 56 A N -0.757 122.071 122.820 0.015 0.000 1.898 56 A HA -0.316 nan 4.320 nan 0.000 0.216 56 A C 1.729 179.259 177.584 -0.089 0.000 1.181 56 A CA 2.722 54.748 52.037 -0.018 0.000 0.620 56 A CB -0.925 18.073 19.000 -0.004 0.000 0.819 56 A HN 0.426 8.497 8.150 0.042 0.104 0.442 57 N N -2.192 116.409 118.700 -0.165 0.000 2.188 57 N HA -0.157 nan 4.740 nan 0.000 0.184 57 N C 2.706 178.060 175.510 -0.259 0.000 1.018 57 N CA 2.778 55.707 53.050 -0.202 0.000 0.858 57 N CB 0.073 38.415 38.487 -0.242 0.000 0.989 57 N HN -0.334 7.941 8.380 -0.176 0.000 0.426 58 S N 1.770 117.250 115.700 -0.367 0.000 2.383 58 S HA -0.208 nan 4.470 nan 0.000 0.227 58 S C 1.620 176.109 174.600 -0.184 0.000 1.026 58 S CA 3.563 61.560 58.200 -0.338 0.000 0.981 58 S CB 0.129 63.088 63.200 -0.402 0.000 0.818 58 S HN -0.361 7.588 8.310 -0.458 0.087 0.472 59 L N -1.278 119.881 121.223 -0.106 0.000 2.645 59 L HA -0.065 nan 4.340 nan 0.000 0.235 59 L C 0.623 177.459 176.870 -0.057 0.000 1.150 59 L CA 0.439 55.245 54.840 -0.057 0.000 0.911 59 L CB -0.827 41.221 42.059 -0.018 0.000 1.077 59 L HN -0.247 7.923 8.230 -0.099 0.000 0.438 60 K N 0.147 120.496 120.400 -0.085 0.000 2.063 60 K HA -0.205 nan 4.320 nan 0.000 0.208 60 K C -0.294 176.286 176.600 -0.033 0.000 1.048 60 K CA 2.171 58.423 56.287 -0.060 0.000 0.928 60 K CB 0.482 32.932 32.500 -0.084 0.000 0.713 60 K HN -0.603 7.369 8.250 -0.125 0.203 0.442 61 L N 0.031 121.220 121.223 -0.057 0.000 2.322 61 L HA 0.377 nan 4.340 nan 0.000 0.279 61 L C -2.025 174.851 176.870 0.011 0.000 1.036 61 L CA -3.139 51.698 54.840 -0.005 0.000 0.807 61 L CB 0.723 42.759 42.059 -0.039 0.000 1.226 61 L HN -0.771 7.381 8.230 -0.111 0.011 0.433 62 P HA 0.020 nan 4.420 nan 0.000 0.271 62 P C -1.835 175.520 177.300 0.092 0.000 1.220 62 P CA -0.203 62.931 63.100 0.056 0.000 0.768 62 P CB 0.287 32.022 31.700 0.059 0.000 0.848 63 L N 1.194 122.461 121.223 0.073 0.000 2.342 63 L HA 0.305 nan 4.340 nan 0.000 0.271 63 L C -0.980 175.948 176.870 0.095 0.000 1.008 63 L CA -1.424 53.483 54.840 0.111 0.000 0.818 63 L CB 2.464 44.573 42.059 0.084 0.000 1.296 63 L HN -0.246 8.012 8.230 0.046 0.000 0.427 64 A N 2.876 125.766 122.820 0.117 0.000 2.323 64 A HA 0.458 nan 4.320 nan 0.000 0.305 64 A C -2.543 175.112 177.584 0.118 0.000 1.275 64 A CA -1.138 50.953 52.037 0.091 0.000 0.804 64 A CB 1.433 20.477 19.000 0.073 0.000 1.152 64 A HN 0.545 8.787 8.150 0.154 0.000 0.487 65 V N 3.659 123.648 119.914 0.125 0.000 2.628 65 V HA 0.840 nan 4.120 nan 0.000 0.306 65 V C -2.153 174.047 176.094 0.176 0.000 1.045 65 V CA -2.427 59.993 62.300 0.199 0.000 0.905 65 V CB 2.511 34.490 31.823 0.259 0.000 0.997 65 V HN 0.464 9.100 8.190 0.092 -0.391 0.436 66 E N 5.215 125.553 120.200 0.231 0.000 2.343 66 E HA 0.340 nan 4.350 nan 0.000 0.278 66 E C -1.578 175.173 176.600 0.251 0.000 0.910 66 E CA -2.222 54.285 56.400 0.178 0.000 0.757 66 E CB 3.743 33.514 29.700 0.118 0.000 1.218 66 E HN 0.061 8.595 8.360 0.291 0.000 0.435 67 L N 3.179 124.516 121.223 0.191 0.000 2.426 67 L HA 0.100 nan 4.340 nan 0.000 0.271 67 L C 0.695 177.672 176.870 0.177 0.000 1.169 67 L CA 0.999 55.973 54.840 0.223 0.000 0.836 67 L CB 0.500 42.628 42.059 0.115 0.000 1.112 67 L HN 0.399 8.703 8.230 0.123 0.000 0.465 68 T N -0.482 114.187 114.554 0.191 0.000 3.010 68 T HA 0.184 nan 4.350 nan 0.000 0.257 68 T C 0.208 174.967 174.700 0.099 0.000 1.020 68 T CA -0.127 62.047 62.100 0.124 0.000 0.938 68 T CB 0.709 69.641 68.868 0.108 0.000 1.049 68 T HN 0.467 8.860 8.240 0.254 0.000 0.522 69 Q N -0.291 119.577 119.800 0.114 0.000 2.590 69 Q HA 0.231 nan 4.340 nan 0.000 0.295 69 Q C -1.664 174.388 176.000 0.086 0.000 0.973 69 Q CA -1.014 54.842 55.803 0.087 0.000 0.768 69 Q CB 3.571 32.361 28.738 0.088 0.000 1.479 69 Q HN -0.342 8.016 8.270 0.146 0.000 0.419 70 E N -0.355 119.883 120.200 0.063 0.000 2.436 70 E HA -0.034 nan 4.350 nan 0.000 0.262 70 E C -0.570 176.071 176.600 0.068 0.000 1.063 70 E CA -0.060 56.370 56.400 0.049 0.000 0.944 70 E CB 0.265 29.986 29.700 0.035 0.000 0.950 70 E HN 0.023 8.416 8.360 0.055 0.000 0.444 71 V N 1.625 121.565 119.914 0.043 0.000 2.583 71 V HA 0.038 nan 4.120 nan 0.000 0.287 71 V C 0.050 176.178 176.094 0.058 0.000 1.051 71 V CA -0.015 62.317 62.300 0.053 0.000 1.010 71 V CB -0.016 31.786 31.823 -0.035 0.000 0.988 71 V HN 0.281 8.481 8.190 0.017 0.000 0.478 72 R N 6.701 127.257 120.500 0.094 0.000 2.207 72 R HA 0.315 nan 4.340 nan 0.000 0.334 72 R C -1.923 174.429 176.300 0.087 0.000 1.013 72 R CA -1.709 54.439 56.100 0.080 0.000 0.858 72 R CB 0.838 31.191 30.300 0.088 0.000 1.094 72 R HN 0.577 8.930 8.270 0.138 0.000 0.457 73 A N 2.711 125.563 122.820 0.053 0.000 2.343 73 A HA 0.796 nan 4.320 nan 0.000 0.308 73 A C -1.962 175.643 177.584 0.035 0.000 1.092 73 A CA -0.736 51.328 52.037 0.045 0.000 0.751 73 A CB 2.175 21.167 19.000 -0.012 0.000 1.203 73 A HN 0.048 8.220 8.150 0.037 0.000 0.452 74 V N 2.640 122.587 119.914 0.055 0.000 3.036 74 V HA 0.222 nan 4.120 nan 0.000 0.288 74 V C -1.409 174.723 176.094 0.064 0.000 1.407 74 V CA 0.115 62.442 62.300 0.046 0.000 0.983 74 V CB 2.821 34.673 31.823 0.047 0.000 1.128 74 V HN 0.552 8.795 8.190 0.088 0.000 0.439 75 A N 9.344 132.190 122.820 0.044 0.000 2.364 75 A HA -0.232 nan 4.320 nan 0.000 0.288 75 A C -0.489 177.144 177.584 0.081 0.000 1.433 75 A CA 1.751 53.820 52.037 0.052 0.000 0.757 75 A CB -1.556 17.478 19.000 0.056 0.000 1.098 75 A HN 0.733 8.899 8.150 0.027 0.000 0.380 76 N N -8.528 110.211 118.700 0.065 0.000 2.741 76 N HA -0.496 nan 4.740 nan 0.000 0.251 76 N C -1.419 174.252 175.510 0.269 0.000 1.112 76 N CA 1.604 54.727 53.050 0.122 0.000 0.750 76 N CB -1.172 37.391 38.487 0.127 0.000 1.119 76 N HN 0.520 8.913 8.380 0.021 0.000 0.561 77 E N -2.434 117.916 120.200 0.251 0.000 2.343 77 E HA 0.745 nan 4.350 nan 0.000 0.270 77 E C -2.811 173.999 176.600 0.350 0.000 0.895 77 E CA -1.205 55.409 56.400 0.356 0.000 0.767 77 E CB 4.811 34.725 29.700 0.357 0.000 1.248 77 E HN -0.328 7.973 8.360 0.165 0.158 0.440 78 A N 0.682 123.774 122.820 0.453 0.000 2.486 78 A HA 1.018 nan 4.320 nan 0.000 0.300 78 A C -2.715 175.108 177.584 0.397 0.000 1.048 78 A CA -1.119 51.138 52.037 0.368 0.000 0.696 78 A CB 3.926 23.161 19.000 0.391 0.000 1.278 78 A HN 0.616 9.053 8.150 0.478 0.000 0.405 79 A N 1.219 124.228 122.820 0.315 0.000 2.449 79 A HA 1.195 nan 4.320 nan 0.000 0.302 79 A C -2.863 174.904 177.584 0.305 0.000 1.048 79 A CA -1.363 50.834 52.037 0.266 0.000 0.708 79 A CB 2.703 21.797 19.000 0.156 0.000 1.274 79 A HN 0.752 9.050 8.150 0.246 0.000 0.410 80 F N -2.157 117.804 119.950 0.019 0.000 2.631 80 F HA 0.622 nan 4.527 nan 0.000 0.308 80 F C -2.875 173.048 175.800 0.205 0.000 1.097 80 F CA -2.545 55.483 58.000 0.046 0.000 0.952 80 F CB 2.856 41.812 39.000 -0.073 0.000 1.307 80 F HN 0.496 8.636 8.300 -0.265 0.000 0.450 81 A N -0.925 122.080 122.820 0.308 0.000 2.330 81 A HA 0.938 nan 4.320 nan 0.000 0.327 81 A C -2.052 175.806 177.584 0.457 0.000 1.155 81 A CA -1.383 50.813 52.037 0.266 0.000 0.803 81 A CB 1.583 20.670 19.000 0.144 0.000 1.208 81 A HN 0.480 8.826 8.150 0.328 0.000 0.477 82 F N -0.775 119.232 119.950 0.095 0.000 2.877 82 F HA 0.890 nan 4.527 nan 0.000 0.319 82 F C -2.436 173.417 175.800 0.087 0.000 1.174 82 F CA -1.762 56.318 58.000 0.134 0.000 0.903 82 F CB 3.498 42.647 39.000 0.247 0.000 1.357 82 F HN -0.232 8.085 8.300 0.028 0.000 0.472 83 I N -5.437 115.163 120.570 0.050 0.000 2.785 83 I HA 0.526 nan 4.170 nan 0.000 0.302 83 I C -1.821 174.317 176.117 0.034 0.000 1.069 83 I CA -1.835 59.406 61.300 -0.099 0.000 1.045 83 I CB 3.180 41.175 38.000 -0.008 0.000 1.236 83 I HN 0.212 8.591 8.210 0.281 0.000 0.429 84 V N 3.909 123.807 119.914 -0.027 0.000 2.376 84 V HA 0.490 nan 4.120 nan 0.000 0.287 84 V C -1.109 175.067 176.094 0.138 0.000 1.015 84 V CA -1.329 61.044 62.300 0.121 0.000 0.834 84 V CB 0.582 32.480 31.823 0.126 0.000 1.001 84 V HN 0.440 8.550 8.190 -0.134 0.000 0.428 85 S N 7.898 123.682 115.700 0.141 0.000 2.549 85 S HA 1.018 nan 4.470 nan 0.000 0.297 85 S C -1.766 172.941 174.600 0.179 0.000 1.115 85 S CA -1.504 56.724 58.200 0.047 0.000 1.059 85 S CB 1.676 64.878 63.200 0.004 0.000 1.046 85 S HN 0.863 9.148 8.310 0.146 0.113 0.506 86 F N -1.171 118.787 119.950 0.013 0.000 2.773 86 F HA 0.550 nan 4.527 nan 0.000 0.314 86 F C -2.901 172.925 175.800 0.043 0.000 1.160 86 F CA -0.991 57.025 58.000 0.027 0.000 0.920 86 F CB 2.413 41.427 39.000 0.023 0.000 1.323 86 F HN 0.571 8.541 8.300 -0.550 0.000 0.457 87 E N -1.799 118.523 120.200 0.203 0.000 2.199 87 E HA 0.374 nan 4.350 nan 0.000 0.265 87 E C -1.530 175.257 176.600 0.312 0.000 0.882 87 E CA -1.511 54.959 56.400 0.117 0.000 0.759 87 E CB 3.314 33.050 29.700 0.061 0.000 1.148 87 E HN 0.414 8.965 8.360 0.319 0.000 0.412 88 Y N 6.725 127.117 120.300 0.153 0.000 2.717 88 Y HA -0.036 nan 4.550 nan 0.000 0.329 88 Y C -1.854 174.093 175.900 0.078 0.000 1.017 88 Y CA -1.130 57.068 58.100 0.163 0.000 1.275 88 Y CB -0.044 38.545 38.460 0.215 0.000 1.109 88 Y HN 0.554 8.974 8.280 0.234 0.000 0.511 89 Q N 7.604 127.261 119.800 -0.239 0.000 2.440 89 Q HA -0.270 nan 4.340 nan 0.000 0.325 89 Q C 0.155 176.088 176.000 -0.112 0.000 1.454 89 Q CA 0.166 55.816 55.803 -0.254 0.000 0.828 89 Q CB -2.564 25.913 28.738 -0.436 0.000 1.104 89 Q HN 0.661 8.864 8.270 -0.110 0.000 0.358 90 G N -3.116 105.652 108.800 -0.053 0.000 2.205 90 G HA2 -0.504 nan 3.960 nan 0.000 0.269 90 G HA3 -0.504 nan 3.960 nan 0.000 0.269 90 G C -0.965 173.920 174.900 -0.025 0.000 0.977 90 G CA 0.274 45.355 45.100 -0.032 0.000 0.652 90 G HN 0.180 8.448 8.290 -0.038 0.000 0.539 91 R N 0.454 120.942 120.500 -0.020 0.000 2.246 91 R HA 0.183 nan 4.340 nan 0.000 0.332 91 R C -1.672 174.604 176.300 -0.039 0.000 0.974 91 R CA -1.440 54.650 56.100 -0.017 0.000 0.837 91 R CB 1.035 31.338 30.300 0.005 0.000 1.145 91 R HN -0.251 7.906 8.270 -0.019 0.102 0.467 92 K N 4.866 125.222 120.400 -0.074 0.000 2.202 92 K HA 0.356 nan 4.320 nan 0.000 0.264 92 K C -1.332 175.128 176.600 -0.232 0.000 1.010 92 K CA 0.143 56.342 56.287 -0.147 0.000 0.940 92 K CB 1.272 33.709 32.500 -0.104 0.000 0.983 92 K HN 0.469 8.687 8.250 -0.054 0.000 0.475 93 T N 4.420 118.707 114.554 -0.444 0.000 2.982 93 T HA 0.446 nan 4.350 nan 0.000 0.321 93 T C -2.351 172.037 174.700 -0.520 0.000 1.229 93 T CA 0.189 61.993 62.100 -0.493 0.000 1.044 93 T CB 3.672 72.126 68.868 -0.690 0.000 1.184 93 T HN 0.194 8.106 8.240 -0.548 0.000 0.477 94 V N 4.806 124.570 119.914 -0.250 0.000 2.443 94 V HA 0.693 nan 4.120 nan 0.000 0.293 94 V C -1.523 174.496 176.094 -0.125 0.000 1.021 94 V CA -0.864 61.355 62.300 -0.136 0.000 0.848 94 V CB 2.262 34.076 31.823 -0.014 0.000 0.998 94 V HN 0.990 8.953 8.190 -0.161 0.130 0.424 95 V N 7.527 127.350 119.914 -0.152 0.000 2.435 95 V HA 0.617 nan 4.120 nan 0.000 0.290 95 V C -1.742 174.162 176.094 -0.316 0.000 1.030 95 V CA -1.961 60.169 62.300 -0.285 0.000 0.881 95 V CB 2.183 33.767 31.823 -0.399 0.000 0.983 95 V HN 0.740 8.871 8.190 -0.098 0.000 0.445 96 A N 7.806 130.457 122.820 -0.281 0.000 2.511 96 A HA 0.691 nan 4.320 nan 0.000 0.340 96 A C -3.166 174.270 177.584 -0.246 0.000 1.396 96 A CA -3.096 48.797 52.037 -0.240 0.000 0.887 96 A CB -0.122 18.857 19.000 -0.035 0.000 1.145 96 A HN 0.754 8.629 8.150 -0.277 0.109 0.497 97 P HA 0.599 nan 4.420 nan 0.000 0.288 97 P C -2.125 175.080 177.300 -0.159 0.000 1.297 97 P CA -2.145 60.851 63.100 -0.174 0.000 0.864 97 P CB 1.913 33.543 31.700 -0.117 0.000 1.237 98 I N -1.489 119.091 120.570 0.017 0.000 2.418 98 I HA 0.299 nan 4.170 nan 0.000 0.287 98 I C -1.601 174.514 176.117 -0.005 0.000 1.008 98 I CA -0.882 60.420 61.300 0.004 0.000 1.104 98 I CB 2.864 40.870 38.000 0.010 0.000 1.264 98 I HN 0.148 8.411 8.210 0.089 0.000 0.438 99 D N 8.570 128.815 120.400 -0.258 0.000 2.217 99 D HA 0.604 nan 4.640 nan 0.000 0.248 99 D C -2.077 174.116 176.300 -0.179 0.000 1.008 99 D CA -1.066 52.768 54.000 -0.277 0.000 0.914 99 D CB 2.245 42.641 40.800 -0.675 0.000 1.182 99 D HN 0.242 8.284 8.370 -0.546 0.000 0.451 100 H N 1.995 121.083 119.070 0.029 0.000 2.727 100 H HA 0.588 nan 4.556 nan 0.000 0.330 100 H C -1.629 173.925 175.328 0.377 0.000 0.986 100 H CA -1.858 54.278 56.048 0.147 0.000 1.251 100 H CB 2.435 32.258 29.762 0.102 0.000 1.493 100 H HN 0.521 8.946 8.280 0.242 0.000 0.515 101 F N 5.831 125.699 119.950 -0.136 0.000 2.470 101 F HA 0.736 nan 4.527 nan 0.000 0.329 101 F C -1.604 173.943 175.800 -0.422 0.000 1.072 101 F CA -2.631 55.169 58.000 -0.334 0.000 0.989 101 F CB 2.982 41.783 39.000 -0.331 0.000 1.193 101 F HN 1.046 9.469 8.300 0.385 0.107 0.481 102 R N 0.453 120.758 120.500 -0.324 0.000 2.538 102 R HA 0.609 nan 4.340 nan 0.000 0.292 102 R C -1.968 174.221 176.300 -0.185 0.000 1.008 102 R CA -0.918 55.101 56.100 -0.135 0.000 0.896 102 R CB 3.423 33.627 30.300 -0.159 0.000 1.187 102 R HN 0.342 8.326 8.270 -0.476 0.000 0.440 103 F N 5.796 125.736 119.950 -0.017 0.000 2.457 103 F HA 0.650 nan 4.527 nan 0.000 0.330 103 F C -0.477 175.321 175.800 -0.003 0.000 1.069 103 F CA -1.567 56.425 58.000 -0.013 0.000 1.009 103 F CB 2.308 41.331 39.000 0.038 0.000 1.276 103 F HN 0.587 9.192 8.300 0.508 0.000 0.492 104 N N -0.521 118.299 118.700 0.201 0.000 2.619 104 N HA 0.355 nan 4.740 nan 0.000 0.294 104 N C 0.789 176.355 175.510 0.093 0.000 1.279 104 N CA -1.300 51.814 53.050 0.107 0.000 0.867 104 N CB 2.246 40.767 38.487 0.056 0.000 1.329 104 N HN 0.351 8.871 8.380 0.232 0.000 0.557 105 G N -1.612 107.217 108.800 0.049 0.000 2.469 105 G HA2 -0.333 nan 3.960 nan 0.000 0.220 105 G HA3 -0.333 nan 3.960 nan 0.000 0.220 105 G C 0.214 175.117 174.900 0.005 0.000 1.136 105 G CA 1.519 46.631 45.100 0.021 0.000 0.759 105 G HN 0.432 8.748 8.290 0.042 0.000 0.562 106 A N -0.113 122.719 122.820 0.020 0.000 2.209 106 A HA -0.022 nan 4.320 nan 0.000 0.212 106 A C 0.490 178.084 177.584 0.018 0.000 1.158 106 A CA 0.108 52.150 52.037 0.009 0.000 0.742 106 A CB -0.369 18.644 19.000 0.022 0.000 0.790 106 A HN -0.060 8.096 8.150 0.032 0.014 0.472 107 G N -3.522 105.323 108.800 0.075 0.000 2.157 107 G HA2 -0.363 nan 3.960 nan 0.000 0.248 107 G HA3 -0.363 nan 3.960 nan 0.000 0.248 107 G C -0.936 174.244 174.900 0.466 0.000 0.979 107 G CA 0.025 45.250 45.100 0.208 0.000 0.650 107 G HN 0.078 8.227 8.290 0.086 0.193 0.529 108 K N -0.799 119.744 120.400 0.239 0.000 2.095 108 K HA 0.548 nan 4.320 nan 0.000 0.252 108 K C -1.057 175.504 176.600 -0.066 0.000 0.977 108 K CA -0.987 55.358 56.287 0.096 0.000 0.900 108 K CB 1.616 34.133 32.500 0.028 0.000 1.060 108 K HN -0.619 7.671 8.250 0.158 0.055 0.449 109 V N 1.094 120.765 119.914 -0.405 0.000 2.470 109 V HA 0.261 nan 4.120 nan 0.000 0.276 109 V C 0.653 176.541 176.094 -0.342 0.000 1.040 109 V CA 1.452 63.309 62.300 -0.738 0.000 1.008 109 V CB -0.882 30.125 31.823 -1.361 0.000 0.990 109 V HN 0.050 7.991 8.190 -0.416 0.000 0.477 110 V N 1.229 120.993 119.914 -0.251 0.000 3.661 110 V HA 0.472 nan 4.120 nan 0.000 0.271 110 V C -0.612 175.428 176.094 -0.091 0.000 1.315 110 V CA -0.222 62.020 62.300 -0.098 0.000 1.072 110 V CB 0.843 32.633 31.823 -0.054 0.000 0.830 110 V HN 0.834 8.837 8.190 -0.312 0.000 0.443 111 S N 0.161 115.753 115.700 -0.179 0.000 2.562 111 S HA 0.511 nan 4.470 nan 0.000 0.274 111 S C -2.774 171.701 174.600 -0.209 0.000 1.160 111 S CA 0.245 58.359 58.200 -0.143 0.000 0.933 111 S CB 1.954 65.084 63.200 -0.117 0.000 1.100 111 S HN -0.643 7.483 8.310 -0.307 0.000 0.468 112 M N 4.508 124.052 119.600 -0.092 0.000 2.386 112 M HA 0.786 nan 4.480 nan 0.000 0.293 112 M C -2.231 174.111 176.300 0.070 0.000 1.120 112 M CA -0.677 54.617 55.300 -0.009 0.000 0.909 112 M CB 4.226 36.812 32.600 -0.024 0.000 1.661 112 M HN 0.220 8.482 8.290 -0.047 0.000 0.452 113 R N 1.921 122.509 120.500 0.147 0.000 2.532 113 R HA 0.734 nan 4.340 nan 0.000 0.297 113 R C -1.710 174.696 176.300 0.176 0.000 0.984 113 R CA -1.115 55.059 56.100 0.124 0.000 0.884 113 R CB 3.569 33.943 30.300 0.123 0.000 1.182 113 R HN 0.719 9.117 8.270 0.213 0.000 0.442 114 A N 5.032 127.952 122.820 0.167 0.000 2.253 114 A HA 0.696 nan 4.320 nan 0.000 0.316 114 A C -2.239 175.434 177.584 0.148 0.000 1.327 114 A CA -1.490 50.701 52.037 0.258 0.000 0.917 114 A CB 1.146 20.402 19.000 0.427 0.000 1.162 114 A HN 0.742 8.956 8.150 0.107 0.000 0.535 115 L N 5.422 126.734 121.223 0.149 0.000 2.262 115 L HA 0.622 nan 4.340 nan 0.000 0.288 115 L C -2.097 174.860 176.870 0.146 0.000 1.035 115 L CA -0.581 54.287 54.840 0.046 0.000 0.820 115 L CB 0.912 42.993 42.059 0.037 0.000 1.204 115 L HN 0.480 8.813 8.230 0.173 0.000 0.424 116 F N 0.192 120.132 119.950 -0.018 0.000 2.690 116 F HA 0.468 nan 4.527 nan 0.000 0.311 116 F C -1.761 174.020 175.800 -0.032 0.000 1.111 116 F CA -1.140 56.836 58.000 -0.039 0.000 1.003 116 F CB 1.585 40.547 39.000 -0.063 0.000 1.283 116 F HN -0.276 7.782 8.300 -0.404 0.000 0.442 117 G N 0.890 109.749 108.800 0.098 0.000 2.932 117 G HA2 0.383 nan 3.960 nan 0.000 0.283 117 G HA3 0.383 nan 3.960 nan 0.000 0.283 117 G C -0.804 174.157 174.900 0.101 0.000 1.336 117 G CA -1.677 43.438 45.100 0.025 0.000 1.056 117 G HN 0.457 9.258 8.290 0.143 -0.425 0.522 118 E N -1.013 119.217 120.200 0.049 0.000 2.130 118 E HA -0.444 nan 4.350 nan 0.000 0.196 118 E C 1.907 178.509 176.600 0.004 0.000 0.998 118 E CA 2.931 59.354 56.400 0.038 0.000 0.806 118 E CB -0.212 29.502 29.700 0.024 0.000 0.738 118 E HN 0.376 8.748 8.360 0.020 0.000 0.459 119 K N -2.415 117.992 120.400 0.011 0.000 2.555 119 K HA -0.182 nan 4.320 nan 0.000 0.193 119 K C 0.733 177.309 176.600 -0.041 0.000 1.032 119 K CA 1.398 57.694 56.287 0.014 0.000 1.004 119 K CB -0.512 32.016 32.500 0.046 0.000 0.804 119 K HN 0.014 8.260 8.250 0.023 0.017 0.496 120 N N -1.436 117.204 118.700 -0.100 0.000 2.214 120 N HA 0.092 nan 4.740 nan 0.000 0.214 120 N C -1.564 173.648 175.510 -0.497 0.000 1.132 120 N CA 0.038 52.963 53.050 -0.208 0.000 0.856 120 N CB 1.098 39.594 38.487 0.016 0.000 1.020 120 N HN 0.041 8.213 8.380 -0.021 0.195 0.509 121 I N 0.187 120.447 120.570 -0.516 0.000 2.362 121 I HA 0.169 nan 4.170 nan 0.000 0.289 121 I C -1.410 174.388 176.117 -0.532 0.000 0.994 121 I CA -0.578 60.477 61.300 -0.410 0.000 1.158 121 I CB 1.155 39.081 38.000 -0.123 0.000 1.315 121 I HN -0.735 7.172 8.210 -0.369 0.082 0.451 122 H N 7.585 126.619 119.070 -0.059 0.000 2.762 122 H HA 0.328 nan 4.556 nan 0.000 0.310 122 H C -1.358 173.916 175.328 -0.090 0.000 1.004 122 H CA -2.120 53.891 56.048 -0.061 0.000 1.267 122 H CB 1.115 30.841 29.762 -0.061 0.000 1.437 122 H HN 0.950 8.935 8.280 -0.294 0.119 0.498 123 A N 4.921 127.754 122.820 0.022 0.000 2.386 123 A HA -0.011 nan 4.320 nan 0.000 0.248 123 A C 0.763 178.338 177.584 -0.015 0.000 1.082 123 A CA 0.315 52.336 52.037 -0.026 0.000 0.789 123 A CB 0.300 19.296 19.000 -0.006 0.000 1.025 123 A HN 0.697 8.873 8.150 0.043 0.000 0.490 124 G N 2.620 111.393 108.800 -0.045 0.000 5.260 124 G HA2 -0.577 nan 3.960 nan 0.000 0.276 124 G HA3 -0.577 nan 3.960 nan 0.000 0.276 124 G C -0.237 174.640 174.900 -0.037 0.000 1.357 124 G CA 1.164 46.242 45.100 -0.037 0.000 1.008 124 G HN 0.945 9.110 8.290 -0.068 0.085 0.777 125 A N 0.000 122.808 122.820 -0.020 0.000 2.254 125 A HA 0.000 nan 4.320 nan 0.000 0.244 125 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 125 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 125 A HN 0.000 8.109 8.150 -0.006 0.037 0.486