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 1gqo_1_N DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGXXXXX XXXXQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.073 177.300 -0.378 0.000 1.155 1 P CA 0.000 62.941 63.100 -0.265 0.000 0.800 1 P CB 0.000 31.508 31.700 -0.320 0.000 0.726 2 H N 0.897 119.654 119.070 -0.521 0.000 2.744 2 H HA 0.681 5.237 4.556 0.000 0.000 0.339 2 H C -1.223 173.895 175.328 -0.350 0.000 1.004 2 H CA -0.634 55.195 56.048 -0.366 0.000 1.257 2 H CB 0.873 30.596 29.762 -0.066 0.000 1.552 2 H HN 0.216 nan 8.280 nan 0.000 0.522 3 F N 3.989 124.149 119.950 0.350 0.000 2.561 3 F HA 0.322 4.849 4.527 0.000 0.000 0.321 3 F C -0.614 175.062 175.800 -0.206 0.000 1.065 3 F CA -1.130 56.911 58.000 0.068 0.000 0.934 3 F CB 1.951 40.964 39.000 0.021 0.000 1.215 3 F HN 0.225 nan 8.300 nan 0.000 0.471 4 L N 4.247 125.310 121.223 -0.266 0.000 2.282 4 L HA 0.464 4.804 4.340 0.000 0.000 0.288 4 L C -1.036 175.692 176.870 -0.237 0.000 1.033 4 L CA -0.826 53.687 54.840 -0.544 0.000 0.807 4 L CB 0.966 42.554 42.059 -0.786 0.000 1.209 4 L HN 0.459 nan 8.230 nan 0.000 0.423 5 I N 6.733 127.145 120.570 -0.263 0.000 2.291 5 I HA 0.267 4.437 4.170 0.000 0.000 0.290 5 I C -0.037 176.080 176.117 -0.001 0.000 1.050 5 I CA -0.199 61.026 61.300 -0.125 0.000 1.245 5 I CB 1.057 38.905 38.000 -0.253 0.000 1.405 5 I HN 0.468 nan 8.210 nan 0.000 0.478 6 L N 7.588 128.840 121.223 0.049 0.000 2.305 6 L HA 0.496 4.836 4.340 0.000 0.000 0.284 6 L C -0.691 176.232 176.870 0.088 0.000 1.013 6 L CA -0.325 54.572 54.840 0.095 0.000 0.819 6 L CB 1.096 43.197 42.059 0.069 0.000 1.227 6 L HN 0.538 nan 8.230 nan 0.000 0.417 7 N N 3.217 121.958 118.700 0.067 0.000 2.314 7 N HA 0.434 5.174 4.740 0.000 0.000 0.294 7 N C -0.054 175.443 175.510 -0.021 0.000 1.029 7 N CA -0.311 52.763 53.050 0.039 0.000 0.845 7 N CB 2.466 40.985 38.487 0.053 0.000 1.321 7 N HN 0.735 nan 8.380 nan 0.000 0.481 8 G N 1.253 110.044 108.800 -0.014 0.000 2.543 8 G HA2 0.396 4.356 3.960 0.000 0.000 0.267 8 G HA3 0.396 4.356 3.960 0.000 0.000 0.267 8 G C -2.551 172.335 174.900 -0.024 0.000 1.406 8 G CA -0.943 44.141 45.100 -0.026 0.000 1.048 8 G HN 0.282 nan 8.290 nan 0.000 0.548 9 P HA 0.043 nan 4.420 nan 0.000 0.268 9 P C -0.191 177.115 177.300 0.010 0.000 1.205 9 P CA 0.165 63.258 63.100 -0.011 0.000 0.771 9 P CB 0.592 32.286 31.700 -0.010 0.000 0.858 10 N N -0.244 118.459 118.700 0.005 0.000 2.857 10 N HA -0.151 4.589 4.740 0.000 0.000 0.242 10 N C 0.953 176.473 175.510 0.017 0.000 0.983 10 N CA 0.983 54.042 53.050 0.014 0.000 0.934 10 N CB -1.858 36.648 38.487 0.032 0.000 1.115 10 N HN 0.211 nan 8.380 nan 0.000 0.593 11 V N 2.042 121.964 119.914 0.015 0.000 2.809 11 V HA -0.174 3.946 4.120 0.000 0.000 0.256 11 V C 2.210 178.309 176.094 0.008 0.000 1.080 11 V CA 1.936 64.252 62.300 0.027 0.000 1.102 11 V CB -0.375 31.473 31.823 0.041 0.000 0.705 11 V HN 0.526 nan 8.190 nan 0.000 0.475 12 N N 0.941 119.633 118.700 -0.013 0.000 2.453 12 N HA -0.183 4.557 4.740 0.000 0.000 0.183 12 N C 1.542 177.043 175.510 -0.015 0.000 1.041 12 N CA 0.873 53.908 53.050 -0.025 0.000 0.900 12 N CB -0.345 38.120 38.487 -0.036 0.000 0.961 12 N HN 0.353 nan 8.380 nan 0.000 0.443 13 R N -0.008 120.490 120.500 -0.003 0.000 2.310 13 R HA 0.175 4.515 4.340 0.000 0.000 0.202 13 R C 0.022 176.325 176.300 0.004 0.000 0.933 13 R CA -0.583 55.517 56.100 0.000 0.000 1.054 13 R CB -0.447 29.857 30.300 0.005 0.000 0.985 13 R HN 0.162 nan 8.270 nan 0.000 0.489 14 L N 1.269 122.496 121.223 0.007 0.000 2.667 14 L HA 0.038 4.378 4.340 0.000 0.000 0.278 14 L C 1.128 177.999 176.870 0.002 0.000 1.217 14 L CA 1.412 56.259 54.840 0.011 0.000 0.935 14 L CB -0.695 41.374 42.059 0.017 0.000 1.193 14 L HN 0.595 nan 8.230 nan 0.000 0.493 26 T N -0.347 114.192 114.554 -0.025 0.000 2.897 26 T HA 0.415 4.765 4.350 0.000 0.000 0.278 26 T C 1.041 175.712 174.700 -0.049 0.000 0.981 26 T CA -0.468 61.614 62.100 -0.031 0.000 0.973 26 T CB 0.940 69.784 68.868 -0.040 0.000 1.092 26 T HN 0.591 nan 8.240 nan 0.000 0.543 27 L N 0.778 121.968 121.223 -0.055 0.000 2.046 27 L HA 0.019 4.359 4.340 0.000 0.000 0.208 27 L C 2.559 179.344 176.870 -0.143 0.000 1.077 27 L CA 2.131 56.918 54.840 -0.087 0.000 0.747 27 L CB -1.659 40.356 42.059 -0.073 0.000 0.896 27 L HN 0.935 nan 8.230 nan 0.000 0.432 28 T N -0.217 114.261 114.554 -0.125 0.000 2.720 28 T HA -0.190 4.160 4.350 0.000 0.000 0.268 28 T C 1.492 176.104 174.700 -0.147 0.000 1.037 28 T CA 1.609 63.620 62.100 -0.147 0.000 1.144 28 T CB -0.410 68.398 68.868 -0.100 0.000 0.864 28 T HN 0.414 nan 8.240 nan 0.000 0.444 29 D N 0.870 121.208 120.400 -0.103 0.000 2.092 29 D HA -0.054 4.586 4.640 0.000 0.000 0.193 29 D C 2.087 178.324 176.300 -0.105 0.000 0.994 29 D CA 0.918 54.867 54.000 -0.084 0.000 0.828 29 D CB -0.479 40.288 40.800 -0.054 0.000 0.963 29 D HN 0.346 nan 8.370 nan 0.000 0.450 30 I N 1.244 121.742 120.570 -0.119 0.000 2.163 30 I HA -0.261 3.909 4.170 0.000 0.000 0.243 30 I C 2.300 178.282 176.117 -0.225 0.000 1.085 30 I CA 1.277 62.492 61.300 -0.143 0.000 1.347 30 I CB -0.222 37.689 38.000 -0.149 0.000 1.044 30 I HN 0.031 nan 8.210 nan 0.000 0.408 31 E N -0.032 119.945 120.200 -0.372 0.000 2.110 31 E HA -0.198 4.152 4.350 0.000 0.000 0.193 31 E C 2.145 178.505 176.600 -0.400 0.000 0.988 31 E CA 1.812 57.793 56.400 -0.698 0.000 0.804 31 E CB -0.290 28.749 29.700 -1.101 0.000 0.745 31 E HN 0.493 nan 8.360 nan 0.000 0.458 32 T N 1.418 115.830 114.554 -0.238 0.000 2.652 32 T HA -0.157 4.193 4.350 0.000 0.000 0.267 32 T C 1.310 175.987 174.700 -0.039 0.000 1.039 32 T CA 1.675 63.707 62.100 -0.114 0.000 1.153 32 T CB -0.358 68.457 68.868 -0.088 0.000 0.863 32 T HN 0.102 nan 8.240 nan 0.000 0.428 33 D N 1.026 121.405 120.400 -0.035 0.000 2.123 33 D HA -0.035 4.605 4.640 0.000 0.000 0.196 33 D C 2.070 178.421 176.300 0.085 0.000 0.992 33 D CA 0.796 54.807 54.000 0.018 0.000 0.833 33 D CB -0.452 40.344 40.800 -0.008 0.000 0.954 33 D HN 0.304 nan 8.370 nan 0.000 0.455 34 L N -0.452 120.824 121.223 0.089 0.000 2.093 34 L HA -0.111 4.229 4.340 0.000 0.000 0.208 34 L C 2.937 179.995 176.870 0.313 0.000 1.085 34 L CA 1.276 56.258 54.840 0.236 0.000 0.755 34 L CB -0.810 41.450 42.059 0.335 0.000 0.904 34 L HN 0.083 nan 8.230 nan 0.000 0.435 35 F N 0.020 120.112 119.950 0.237 0.000 2.134 35 F HA -0.246 4.281 4.527 0.000 0.000 0.299 35 F C 2.511 178.397 175.800 0.144 0.000 1.097 35 F CA 2.138 60.262 58.000 0.207 0.000 1.264 35 F CB -1.047 38.034 39.000 0.135 0.000 1.001 35 F HN 0.184 nan 8.300 nan 0.000 0.479 36 Q N -1.242 118.632 119.800 0.123 0.000 2.084 36 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 36 Q C 2.171 178.248 176.000 0.129 0.000 0.978 36 Q CA 1.843 57.706 55.803 0.100 0.000 0.844 36 Q CB -0.587 28.203 28.738 0.086 0.000 0.898 36 Q HN 0.702 nan 8.270 nan 0.000 0.426 37 F N 1.310 121.282 119.950 0.035 0.000 2.095 37 F HA -0.243 4.284 4.527 0.000 0.000 0.298 37 F C 2.153 177.968 175.800 0.025 0.000 1.104 37 F CA 1.376 59.396 58.000 0.033 0.000 1.232 37 F CB -0.606 38.429 39.000 0.059 0.000 0.987 37 F HN 0.039 nan 8.300 nan 0.000 0.475 38 A N 0.044 122.945 122.820 0.136 0.000 1.873 38 A HA -0.233 4.087 4.320 0.000 0.000 0.218 38 A C 2.092 179.635 177.584 -0.068 0.000 1.193 38 A CA 2.229 54.285 52.037 0.031 0.000 0.629 38 A CB -1.399 17.666 19.000 0.108 0.000 0.826 38 A HN 0.392 nan 8.150 nan 0.000 0.447 39 E N -0.970 119.216 120.200 -0.023 0.000 2.070 39 E HA -0.161 4.189 4.350 0.000 0.000 0.197 39 E C 2.499 178.986 176.600 -0.187 0.000 1.004 39 E CA 1.352 57.724 56.400 -0.047 0.000 0.805 39 E CB -0.955 28.748 29.700 0.006 0.000 0.744 39 E HN 0.837 nan 8.360 nan 0.000 0.451 40 A N 0.306 122.985 122.820 -0.235 0.000 1.978 40 A HA -0.042 4.278 4.320 0.000 0.000 0.220 40 A C 2.141 179.398 177.584 -0.546 0.000 1.170 40 A CA 1.419 53.238 52.037 -0.364 0.000 0.636 40 A CB -0.435 18.409 19.000 -0.261 0.000 0.810 40 A HN 0.432 nan 8.150 nan 0.000 0.448 41 L N -2.072 118.854 121.223 -0.496 0.000 2.611 41 L HA 0.169 4.509 4.340 0.000 0.000 0.229 41 L C 0.027 176.764 176.870 -0.222 0.000 1.137 41 L CA 0.011 54.617 54.840 -0.390 0.000 0.901 41 L CB -0.716 41.130 42.059 -0.353 0.000 1.098 41 L HN 0.612 nan 8.230 nan 0.000 0.456 42 H N 0.276 119.283 119.070 -0.106 0.000 2.819 42 H HA -0.120 4.436 4.556 0.000 0.000 0.315 42 H C -0.056 175.219 175.328 -0.087 0.000 1.242 42 H CA 0.424 56.424 56.048 -0.081 0.000 1.157 42 H CB -1.221 28.502 29.762 -0.065 0.000 1.451 42 H HN 0.502 nan 8.280 nan 0.000 0.430 43 I N -2.356 118.207 120.570 -0.012 0.000 2.934 43 I HA 0.515 4.685 4.170 0.000 0.000 0.306 43 I C -0.489 175.561 176.117 -0.112 0.000 1.110 43 I CA -1.301 59.953 61.300 -0.076 0.000 1.019 43 I CB 2.262 40.222 38.000 -0.066 0.000 1.227 43 I HN 0.021 nan 8.210 nan 0.000 0.434 44 Q N 3.804 123.469 119.800 -0.225 0.000 2.235 44 Q HA 0.746 5.086 4.340 0.000 0.000 0.256 44 Q C -1.342 174.500 176.000 -0.264 0.000 0.951 44 Q CA -0.826 54.779 55.803 -0.329 0.000 0.890 44 Q CB 2.957 31.278 28.738 -0.695 0.000 1.279 44 Q HN 0.544 nan 8.270 nan 0.000 0.444 45 L N 0.829 121.951 121.223 -0.169 0.000 2.401 45 L HA 0.625 4.965 4.340 0.000 0.000 0.266 45 L C -0.695 176.118 176.870 -0.095 0.000 0.991 45 L CA -0.712 54.063 54.840 -0.108 0.000 0.818 45 L CB 2.606 44.531 42.059 -0.224 0.000 1.321 45 L HN 0.602 nan 8.230 nan 0.000 0.413 46 T N 1.483 115.975 114.554 -0.104 0.000 2.861 46 T HA 0.628 4.978 4.350 0.000 0.000 0.287 46 T C -0.894 173.627 174.700 -0.299 0.000 1.003 46 T CA -0.356 61.739 62.100 -0.008 0.000 0.977 46 T CB 1.171 70.161 68.868 0.203 0.000 0.996 46 T HN 0.102 nan 8.240 nan 0.000 0.448 47 F N 2.538 122.543 119.950 0.091 0.000 2.469 47 F HA 0.759 5.286 4.527 0.000 0.000 0.332 47 F C -0.393 175.513 175.800 0.177 0.000 1.103 47 F CA -1.049 56.997 58.000 0.076 0.000 0.979 47 F CB 1.436 40.452 39.000 0.026 0.000 1.137 47 F HN 0.485 nan 8.300 nan 0.000 0.463 48 F N 3.662 123.692 119.950 0.135 0.000 2.588 48 F HA 0.402 4.929 4.527 0.000 0.000 0.314 48 F C -1.483 174.360 175.800 0.072 0.000 1.134 48 F CA -0.450 57.601 58.000 0.085 0.000 0.961 48 F CB 1.492 40.517 39.000 0.042 0.000 1.239 48 F HN 0.385 nan 8.300 nan 0.000 0.448 49 Q N 4.140 123.578 119.800 -0.602 0.000 2.375 49 Q HA 0.677 5.017 4.340 0.000 0.000 0.271 49 Q C -1.791 173.759 176.000 -0.751 0.000 1.074 49 Q CA -0.341 55.160 55.803 -0.503 0.000 0.808 49 Q CB 2.347 30.951 28.738 -0.222 0.000 1.327 49 Q HN 0.831 nan 8.270 nan 0.000 0.441 50 S N 2.411 117.851 115.700 -0.433 0.000 2.547 50 S HA 0.418 4.888 4.470 0.000 0.000 0.270 50 S C -0.592 173.982 174.600 -0.043 0.000 1.150 50 S CA -0.495 57.562 58.200 -0.238 0.000 0.850 50 S CB 0.906 64.017 63.200 -0.149 0.000 1.118 50 S HN 0.683 nan 8.310 nan 0.000 0.461 51 N N 1.533 120.268 118.700 0.059 0.000 2.336 51 N HA 0.126 4.866 4.740 0.000 0.000 0.189 51 N C -0.508 174.958 175.510 -0.073 0.000 1.113 51 N CA 0.325 53.371 53.050 -0.007 0.000 0.858 51 N CB -0.012 38.447 38.487 -0.046 0.000 0.970 51 N HN 0.589 nan 8.380 nan 0.000 0.471 52 H N 0.447 119.511 119.070 -0.009 0.000 2.488 52 H HA 0.087 4.643 4.556 0.000 0.000 0.322 52 H C 0.819 176.151 175.328 0.007 0.000 1.078 52 H CA -0.240 55.815 56.048 0.010 0.000 1.260 52 H CB 2.200 31.981 29.762 0.030 0.000 1.425 52 H HN 0.194 nan 8.280 nan 0.000 0.471 53 E N 3.286 123.530 120.200 0.073 0.000 2.085 53 E HA -0.152 4.198 4.350 0.000 0.000 0.194 53 E C 2.013 178.639 176.600 0.043 0.000 0.994 53 E CA 1.260 57.671 56.400 0.020 0.000 0.801 53 E CB -0.125 29.562 29.700 -0.020 0.000 0.743 53 E HN 0.920 nan 8.360 nan 0.000 0.453 54 G N 0.571 109.418 108.800 0.078 0.000 2.422 54 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 54 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 54 G C 1.194 176.126 174.900 0.054 0.000 1.146 54 G CA 0.961 46.095 45.100 0.056 0.000 0.769 54 G HN 0.245 nan 8.290 nan 0.000 0.547 55 D N 0.455 120.926 120.400 0.118 0.000 2.144 55 D HA -0.039 4.601 4.640 0.000 0.000 0.200 55 D C 2.697 179.102 176.300 0.176 0.000 0.978 55 D CA 0.380 54.477 54.000 0.162 0.000 0.833 55 D CB -0.158 40.805 40.800 0.271 0.000 0.961 55 D HN 0.296 nan 8.370 nan 0.000 0.470 56 L N 0.279 121.587 121.223 0.141 0.000 2.056 56 L HA -0.081 4.259 4.340 0.000 0.000 0.207 56 L C 2.510 179.372 176.870 -0.014 0.000 1.078 56 L CA 0.719 55.620 54.840 0.101 0.000 0.749 56 L CB -0.419 41.671 42.059 0.052 0.000 0.901 56 L HN 0.022 nan 8.230 nan 0.000 0.433 57 I N 0.175 120.699 120.570 -0.078 0.000 2.142 57 I HA -0.298 3.872 4.170 0.000 0.000 0.240 57 I C 2.273 178.157 176.117 -0.388 0.000 1.078 57 I CA 1.309 62.463 61.300 -0.244 0.000 1.343 57 I CB -0.427 37.445 38.000 -0.213 0.000 1.046 57 I HN 0.256 nan 8.210 nan 0.000 0.405 58 D N 1.163 121.438 120.400 -0.209 0.000 2.116 58 D HA -0.214 4.426 4.640 0.000 0.000 0.193 58 D C 2.195 178.441 176.300 -0.091 0.000 0.998 58 D CA 1.799 55.721 54.000 -0.129 0.000 0.836 58 D CB -0.236 40.535 40.800 -0.049 0.000 0.951 58 D HN 0.395 nan 8.370 nan 0.000 0.449 59 A N 0.216 122.983 122.820 -0.087 0.000 1.969 59 A HA -0.092 4.228 4.320 0.000 0.000 0.218 59 A C 2.372 179.950 177.584 -0.010 0.000 1.169 59 A CA 0.705 52.693 52.037 -0.082 0.000 0.635 59 A CB -0.529 18.416 19.000 -0.091 0.000 0.810 59 A HN 0.198 nan 8.150 nan 0.000 0.445 60 I N -1.381 119.171 120.570 -0.030 0.000 2.286 60 I HA -0.215 3.955 4.170 0.000 0.000 0.245 60 I C 2.343 178.530 176.117 0.117 0.000 1.104 60 I CA 1.255 62.571 61.300 0.025 0.000 1.397 60 I CB -0.439 37.560 38.000 -0.001 0.000 1.072 60 I HN 0.459 nan 8.210 nan 0.000 0.417 61 H N 0.181 119.265 119.070 0.024 0.000 2.353 61 H HA -0.167 4.389 4.556 0.000 0.000 0.300 61 H C 1.807 177.142 175.328 0.011 0.000 1.090 61 H CA 1.215 57.273 56.048 0.017 0.000 1.327 61 H CB 0.113 29.881 29.762 0.010 0.000 1.383 61 H HN 0.360 nan 8.280 nan 0.000 0.508 62 E N 0.274 120.552 120.200 0.130 0.000 2.358 62 E HA -0.009 4.341 4.350 0.000 0.000 0.195 62 E C 2.206 178.834 176.600 0.048 0.000 1.010 62 E CA 0.370 56.803 56.400 0.055 0.000 0.856 62 E CB 0.216 29.924 29.700 0.012 0.000 0.795 62 E HN 0.426 nan 8.360 nan 0.000 0.504 63 A N 1.194 124.086 122.820 0.120 0.000 1.930 63 A HA -0.241 4.079 4.320 0.000 0.000 0.217 63 A C 2.014 179.667 177.584 0.115 0.000 1.175 63 A CA 1.545 53.722 52.037 0.234 0.000 0.627 63 A CB -0.340 18.819 19.000 0.266 0.000 0.815 63 A HN 0.182 nan 8.150 nan 0.000 0.443 64 E N 0.528 120.773 120.200 0.076 0.000 2.147 64 E HA -0.226 4.124 4.350 0.000 0.000 0.199 64 E C 1.419 178.012 176.600 -0.012 0.000 1.005 64 E CA 1.869 58.293 56.400 0.041 0.000 0.810 64 E CB -0.186 29.536 29.700 0.035 0.000 0.736 64 E HN 0.740 nan 8.360 nan 0.000 0.460 65 E N -1.097 119.069 120.200 -0.057 0.000 2.444 65 E HA 0.022 4.372 4.350 0.000 0.000 0.191 65 E C 1.156 177.644 176.600 -0.186 0.000 1.041 65 E CA 0.012 56.355 56.400 -0.095 0.000 0.883 65 E CB 0.410 30.059 29.700 -0.085 0.000 1.024 65 E HN 0.291 nan 8.360 nan 0.000 0.470 66 Q N -1.012 118.605 119.800 -0.305 0.000 2.286 66 Q HA 0.091 4.431 4.340 0.000 0.000 0.243 66 Q C -0.463 175.083 176.000 -0.756 0.000 0.752 66 Q CA 0.016 55.456 55.803 -0.605 0.000 0.950 66 Q CB 0.680 28.879 28.738 -0.898 0.000 1.253 66 Q HN 0.124 nan 8.270 nan 0.000 0.492 67 Y N -0.327 119.896 120.300 -0.129 0.000 2.650 67 Y HA 0.413 4.963 4.550 0.000 0.000 0.331 67 Y C 0.914 176.816 175.900 0.003 0.000 1.082 67 Y CA -0.459 57.570 58.100 -0.119 0.000 1.171 67 Y CB 1.838 40.242 38.460 -0.092 0.000 1.326 67 Y HN 0.025 nan 8.280 nan 0.000 0.513 68 S N -1.359 114.504 115.700 0.271 0.000 2.559 68 S HA 0.620 5.090 4.470 0.000 0.000 0.226 68 S C 0.252 175.082 174.600 0.383 0.000 1.000 68 S CA 0.109 58.463 58.200 0.256 0.000 0.948 68 S CB 0.373 63.689 63.200 0.193 0.000 0.870 68 S HN 1.028 nan 8.310 nan 0.000 0.497 69 G N 0.677 109.759 108.800 0.469 0.000 2.489 69 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 69 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 69 G C -1.937 173.059 174.900 0.160 0.000 1.487 69 G CA -0.899 44.359 45.100 0.264 0.000 0.795 69 G HN 0.234 nan 8.290 nan 0.000 0.513 70 I N 0.108 120.690 120.570 0.021 0.000 2.582 70 I HA 0.464 4.634 4.170 0.000 0.000 0.292 70 I C -0.602 175.484 176.117 -0.052 0.000 1.066 70 I CA -1.246 60.043 61.300 -0.019 0.000 1.053 70 I CB 2.530 40.526 38.000 -0.007 0.000 1.241 70 I HN 0.210 nan 8.210 nan 0.000 0.421 71 V N 6.147 126.034 119.914 -0.044 0.000 2.311 71 V HA 0.349 4.469 4.120 0.000 0.000 0.275 71 V C -0.457 175.638 176.094 0.002 0.000 1.022 71 V CA -0.524 61.762 62.300 -0.022 0.000 0.830 71 V CB 1.518 33.365 31.823 0.040 0.000 1.012 71 V HN 0.391 nan 8.190 nan 0.000 0.452 72 L N 5.166 126.360 121.223 -0.049 0.000 2.313 72 L HA 0.651 4.991 4.340 0.000 0.000 0.283 72 L C -0.260 176.524 176.870 -0.144 0.000 1.013 72 L CA 0.029 54.835 54.840 -0.056 0.000 0.816 72 L CB 1.611 43.633 42.059 -0.062 0.000 1.236 72 L HN 0.587 nan 8.230 nan 0.000 0.419 73 N N 6.652 125.284 118.700 -0.114 0.000 2.800 73 N HA 0.435 5.175 4.740 0.000 0.000 0.240 73 N C -2.283 173.150 175.510 -0.129 0.000 1.096 73 N CA -2.117 50.797 53.050 -0.226 0.000 0.877 73 N CB 1.458 39.851 38.487 -0.156 0.000 1.138 73 N HN 0.426 nan 8.380 nan 0.000 0.509 74 P HA 0.163 nan 4.420 nan 0.000 0.249 74 P C 0.814 178.092 177.300 -0.037 0.000 1.229 74 P CA 0.418 63.471 63.100 -0.079 0.000 0.788 74 P CB 0.044 31.682 31.700 -0.103 0.000 1.072 75 G N 1.276 110.088 108.800 0.019 0.000 2.564 75 G HA2 -0.321 3.639 3.960 0.000 0.000 0.273 75 G HA3 -0.321 3.639 3.960 0.000 0.000 0.273 75 G C 1.088 176.030 174.900 0.070 0.000 1.242 75 G CA 0.270 45.419 45.100 0.082 0.000 0.951 75 G HN 0.327 nan 8.290 nan 0.000 0.564 76 A N -0.670 122.213 122.820 0.105 0.000 2.172 76 A HA 0.341 4.661 4.320 0.000 0.000 0.216 76 A C 2.526 180.137 177.584 0.046 0.000 1.154 76 A CA 1.841 53.995 52.037 0.196 0.000 0.701 76 A CB -0.347 18.876 19.000 0.372 0.000 0.789 76 A HN 0.920 nan 8.150 nan 0.000 0.465 77 L N -0.632 120.500 121.223 -0.152 0.000 2.353 77 L HA -0.148 4.192 4.340 0.000 0.000 0.220 77 L C 2.759 179.379 176.870 -0.417 0.000 1.133 77 L CA 1.077 55.635 54.840 -0.470 0.000 0.798 77 L CB -0.461 41.375 42.059 -0.372 0.000 0.922 77 L HN 0.521 nan 8.230 nan 0.000 0.445 78 S N -0.299 115.173 115.700 -0.380 0.000 2.380 78 S HA -0.234 4.236 4.470 0.000 0.000 0.229 78 S C 1.921 176.291 174.600 -0.385 0.000 1.043 78 S CA 1.449 59.404 58.200 -0.407 0.000 1.038 78 S CB -0.274 62.615 63.200 -0.518 0.000 0.872 78 S HN 0.535 nan 8.310 nan 0.000 0.456 79 H N -0.927 118.177 119.070 0.057 0.000 2.548 79 H HA 0.125 4.681 4.556 0.000 0.000 0.268 79 H C 1.274 176.673 175.328 0.117 0.000 0.975 79 H CA 1.313 57.432 56.048 0.119 0.000 1.195 79 H CB -0.232 29.692 29.762 0.271 0.000 1.397 79 H HN 0.920 nan 8.280 nan 0.000 0.572 80 Y N -2.718 117.519 120.300 -0.104 0.000 2.563 80 Y HA 0.378 4.928 4.550 0.000 0.000 0.273 80 Y C 0.643 176.376 175.900 -0.278 0.000 1.034 80 Y CA -0.376 57.604 58.100 -0.200 0.000 1.217 80 Y CB 0.215 38.637 38.460 -0.064 0.000 1.380 80 Y HN -0.093 nan 8.280 nan 0.000 0.568 81 S N 1.509 116.905 115.700 -0.508 0.000 3.483 81 S HA 0.210 4.680 4.470 0.000 0.000 0.274 81 S C 0.301 174.778 174.600 -0.206 0.000 1.289 81 S CA -0.461 57.521 58.200 -0.363 0.000 0.938 81 S CB -0.763 62.202 63.200 -0.392 0.000 1.453 81 S HN 0.503 nan 8.310 nan 0.000 0.494 82 Y N 2.450 122.747 120.300 -0.005 0.000 2.421 82 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 82 Y C 2.456 178.361 175.900 0.009 0.000 1.136 82 Y CA 0.770 58.879 58.100 0.015 0.000 1.255 82 Y CB -0.082 38.401 38.460 0.038 0.000 0.991 82 Y HN 0.795 nan 8.280 nan 0.000 0.552 83 A N 0.322 123.223 122.820 0.135 0.000 1.933 83 A HA -0.166 4.154 4.320 0.000 0.000 0.218 83 A C 2.119 179.728 177.584 0.042 0.000 1.175 83 A CA 1.528 53.614 52.037 0.082 0.000 0.628 83 A CB -0.810 18.220 19.000 0.051 0.000 0.814 83 A HN 0.508 nan 8.150 nan 0.000 0.444 84 I N -1.184 119.383 120.570 -0.005 0.000 2.353 84 I HA -0.194 3.976 4.170 0.000 0.000 0.248 84 I C 2.670 178.794 176.117 0.011 0.000 1.119 84 I CA 1.157 62.443 61.300 -0.024 0.000 1.417 84 I CB -0.348 37.609 38.000 -0.072 0.000 1.078 84 I HN 0.390 nan 8.210 nan 0.000 0.421 85 R N 1.330 121.850 120.500 0.033 0.000 2.094 85 R HA -0.234 4.106 4.340 0.000 0.000 0.239 85 R C 1.715 178.065 176.300 0.084 0.000 1.137 85 R CA 2.381 58.523 56.100 0.068 0.000 0.943 85 R CB -0.297 30.084 30.300 0.136 0.000 0.850 85 R HN 0.271 nan 8.270 nan 0.000 0.433 86 D N 0.076 120.536 120.400 0.101 0.000 2.218 86 D HA -0.091 4.549 4.640 0.000 0.000 0.204 86 D C 1.660 178.028 176.300 0.113 0.000 0.976 86 D CA 1.279 55.338 54.000 0.098 0.000 0.853 86 D CB -0.163 40.694 40.800 0.096 0.000 0.939 86 D HN 0.414 nan 8.370 nan 0.000 0.481 87 A N 0.477 123.369 122.820 0.119 0.000 1.855 87 A HA -0.118 4.202 4.320 0.000 0.000 0.215 87 A C 2.505 180.170 177.584 0.134 0.000 1.191 87 A CA 1.079 53.219 52.037 0.172 0.000 0.613 87 A CB -0.808 18.216 19.000 0.040 0.000 0.829 87 A HN 0.122 nan 8.150 nan 0.000 0.442 88 V N 0.033 119.994 119.914 0.079 0.000 2.282 88 V HA -0.269 3.851 4.120 0.000 0.000 0.249 88 V C 2.778 178.913 176.094 0.068 0.000 1.057 88 V CA 2.492 64.831 62.300 0.064 0.000 1.032 88 V CB -0.845 31.002 31.823 0.041 0.000 0.645 88 V HN 0.554 nan 8.190 nan 0.000 0.447 89 S N 0.291 116.031 115.700 0.068 0.000 2.423 89 S HA -0.124 4.346 4.470 0.000 0.000 0.231 89 S C 1.949 176.581 174.600 0.053 0.000 1.014 89 S CA 1.402 59.636 58.200 0.058 0.000 0.965 89 S CB -0.258 62.975 63.200 0.056 0.000 0.785 89 S HN 0.826 nan 8.310 nan 0.000 0.495 90 S N 1.089 116.828 115.700 0.066 0.000 2.631 90 S HA 0.237 4.707 4.470 0.000 0.000 0.217 90 S C 0.429 175.049 174.600 0.035 0.000 0.958 90 S CA -0.593 57.630 58.200 0.039 0.000 0.920 90 S CB -0.845 62.367 63.200 0.020 0.000 0.776 90 S HN 0.580 nan 8.310 nan 0.000 0.517 91 I N -2.135 118.469 120.570 0.056 0.000 2.892 91 I HA 0.649 4.819 4.170 0.000 0.000 0.306 91 I C 0.704 176.851 176.117 0.049 0.000 1.078 91 I CA -0.881 60.453 61.300 0.056 0.000 1.032 91 I CB 1.990 40.040 38.000 0.083 0.000 1.229 91 I HN 0.017 nan 8.210 nan 0.000 0.435 92 S N 3.285 119.012 115.700 0.046 0.000 2.535 92 S HA 0.360 4.830 4.470 0.000 0.000 0.214 92 S C 0.536 175.169 174.600 0.056 0.000 0.980 92 S CA -0.452 57.774 58.200 0.044 0.000 0.907 92 S CB -0.472 62.748 63.200 0.033 0.000 0.790 92 S HN 0.554 nan 8.310 nan 0.000 0.510 93 L N 2.696 123.960 121.223 0.068 0.000 2.436 93 L HA 0.403 4.743 4.340 0.000 0.000 0.265 93 L C -2.207 174.709 176.870 0.077 0.000 1.168 93 L CA -2.166 52.724 54.840 0.083 0.000 0.815 93 L CB -0.106 42.017 42.059 0.106 0.000 1.109 93 L HN 0.050 nan 8.230 nan 0.000 0.462 94 P HA 0.177 nan 4.420 nan 0.000 0.276 94 P C -0.912 176.427 177.300 0.065 0.000 1.235 94 P CA -0.129 63.022 63.100 0.085 0.000 0.772 94 P CB 1.339 33.098 31.700 0.098 0.000 0.871 95 V N 4.115 124.060 119.914 0.052 0.000 2.680 95 V HA 0.390 4.510 4.120 0.000 0.000 0.309 95 V C 0.081 176.170 176.094 -0.008 0.000 1.052 95 V CA -0.752 61.558 62.300 0.017 0.000 0.908 95 V CB 2.458 34.288 31.823 0.012 0.000 1.001 95 V HN 0.268 nan 8.190 nan 0.000 0.431 96 V N 3.084 122.971 119.914 -0.044 0.000 2.487 96 V HA 0.436 4.556 4.120 0.000 0.000 0.298 96 V C -0.151 175.877 176.094 -0.110 0.000 1.028 96 V CA -0.681 61.563 62.300 -0.093 0.000 0.860 96 V CB 1.743 33.496 31.823 -0.116 0.000 0.991 96 V HN 0.953 nan 8.190 nan 0.000 0.427 97 E N 3.316 123.445 120.200 -0.118 0.000 2.259 97 E HA 0.594 4.944 4.350 0.000 0.000 0.281 97 E C -1.477 174.995 176.600 -0.213 0.000 1.027 97 E CA -0.322 55.987 56.400 -0.152 0.000 0.838 97 E CB 1.646 31.297 29.700 -0.082 0.000 1.066 97 E HN 0.509 nan 8.360 nan 0.000 0.401 98 V N 5.451 125.145 119.914 -0.367 0.000 2.588 98 V HA 0.322 4.442 4.120 0.000 0.000 0.304 98 V C -0.724 174.974 176.094 -0.659 0.000 1.042 98 V CA -0.806 61.232 62.300 -0.438 0.000 0.877 98 V CB 1.818 33.321 31.823 -0.532 0.000 0.996 98 V HN 0.712 nan 8.190 nan 0.000 0.425 99 H N 4.386 123.321 119.070 -0.224 0.000 2.600 99 H HA 0.432 4.988 4.556 0.000 0.000 0.357 99 H C 0.103 175.324 175.328 -0.178 0.000 1.106 99 H CA -0.556 55.381 56.048 -0.185 0.000 1.193 99 H CB 2.707 32.379 29.762 -0.150 0.000 1.594 99 H HN 0.418 nan 8.280 nan 0.000 0.526 100 L N 1.595 122.798 121.223 -0.034 0.000 2.044 100 L HA -0.084 4.256 4.340 0.000 0.000 0.205 100 L C 1.261 178.117 176.870 -0.024 0.000 1.075 100 L CA 1.086 55.901 54.840 -0.041 0.000 0.747 100 L CB -0.190 41.868 42.059 -0.002 0.000 0.903 100 L HN 0.510 nan 8.230 nan 0.000 0.435 101 S N -0.834 114.858 115.700 -0.015 0.000 2.669 101 S HA 0.160 4.630 4.470 0.000 0.000 0.270 101 S C 0.223 174.776 174.600 -0.078 0.000 1.225 101 S CA -0.765 57.412 58.200 -0.038 0.000 0.991 101 S CB 0.604 63.780 63.200 -0.040 0.000 0.987 101 S HN 0.196 nan 8.310 nan 0.000 0.552 102 N N 0.955 119.607 118.700 -0.079 0.000 2.448 102 N HA 0.133 4.873 4.740 0.000 0.000 0.250 102 N C 0.832 176.227 175.510 -0.192 0.000 1.136 102 N CA -0.277 52.706 53.050 -0.111 0.000 0.953 102 N CB -0.530 37.931 38.487 -0.043 0.000 1.251 102 N HN 0.687 nan 8.380 nan 0.000 0.502 103 L N 3.145 124.147 121.223 -0.369 0.000 2.042 103 L HA -0.225 4.115 4.340 0.000 0.000 0.210 103 L C 1.369 178.017 176.870 -0.369 0.000 1.076 103 L CA 1.299 55.875 54.840 -0.440 0.000 0.749 103 L CB -0.618 41.071 42.059 -0.617 0.000 0.893 103 L HN 0.569 nan 8.230 nan 0.000 0.432 104 Y N 0.083 120.232 120.300 -0.252 0.000 2.315 104 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 104 Y C 2.485 178.187 175.900 -0.330 0.000 1.154 104 Y CA 0.399 58.179 58.100 -0.534 0.000 1.229 104 Y CB -0.400 37.827 38.460 -0.389 0.000 0.980 104 Y HN 0.183 nan 8.280 nan 0.000 0.540 105 A N -0.088 122.711 122.820 -0.035 0.000 2.251 105 A HA 0.151 4.471 4.320 0.000 0.000 0.209 105 A C 1.133 178.730 177.584 0.021 0.000 1.187 105 A CA -0.086 51.952 52.037 0.002 0.000 0.823 105 A CB -0.133 18.860 19.000 -0.011 0.000 0.846 105 A HN 0.279 nan 8.150 nan 0.000 0.486 106 R N -0.322 120.193 120.500 0.025 0.000 3.067 106 R HA 0.462 4.802 4.340 0.000 0.000 0.222 106 R C -0.609 175.644 176.300 -0.078 0.000 1.551 106 R CA -0.984 55.090 56.100 -0.044 0.000 1.034 106 R CB 0.059 30.281 30.300 -0.129 0.000 1.889 106 R HN 0.201 nan 8.270 nan 0.000 0.526 107 E N 1.487 121.535 120.200 -0.252 0.000 2.459 107 E HA -0.138 4.212 4.350 0.000 0.000 0.264 107 E C 0.594 176.803 176.600 -0.652 0.000 1.055 107 E CA 0.335 56.519 56.400 -0.360 0.000 0.957 107 E CB 0.364 29.862 29.700 -0.337 0.000 0.952 107 E HN 0.531 nan 8.360 nan 0.000 0.448 108 E N 1.570 121.405 120.200 -0.609 0.000 2.160 108 E HA -0.235 4.115 4.350 0.000 0.000 0.195 108 E C 1.455 177.663 176.600 -0.653 0.000 0.991 108 E CA 1.217 57.095 56.400 -0.871 0.000 0.810 108 E CB -0.141 29.338 29.700 -0.368 0.000 0.742 108 E HN 0.684 nan 8.360 nan 0.000 0.466 109 F N -0.162 119.564 119.950 -0.373 0.000 2.365 109 F HA 0.074 4.601 4.527 0.000 0.000 0.300 109 F C 1.715 177.218 175.800 -0.494 0.000 1.090 109 F CA 0.363 58.180 58.000 -0.305 0.000 1.408 109 F CB -0.245 38.623 39.000 -0.220 0.000 1.060 109 F HN -0.171 nan 8.300 nan 0.000 0.534 110 R N -0.082 119.678 120.500 -1.235 0.000 2.313 110 R HA 0.071 4.411 4.340 0.000 0.000 0.199 110 R C 0.728 176.778 176.300 -0.417 0.000 0.958 110 R CA 0.443 55.799 56.100 -1.240 0.000 1.047 110 R CB -0.780 28.934 30.300 -0.978 0.000 0.955 110 R HN 0.566 nan 8.270 nan 0.000 0.481 111 H N 0.396 119.280 119.070 -0.309 0.000 2.533 111 H HA 0.059 4.615 4.556 0.000 0.000 0.271 111 H C 0.442 175.827 175.328 0.095 0.000 1.000 111 H CA -0.217 55.822 56.048 -0.016 0.000 1.149 111 H CB 0.429 30.223 29.762 0.053 0.000 1.375 111 H HN 0.115 nan 8.280 nan 0.000 0.582 112 Q N 1.159 121.065 119.800 0.177 0.000 2.331 112 Q HA 0.264 4.604 4.340 0.000 0.000 0.272 112 Q C -1.443 174.714 176.000 0.262 0.000 1.062 112 Q CA -0.771 55.155 55.803 0.205 0.000 0.806 112 Q CB 2.576 31.410 28.738 0.161 0.000 1.312 112 Q HN 0.058 nan 8.270 nan 0.000 0.431 113 S N 2.195 117.999 115.700 0.173 0.000 2.437 113 S HA 0.318 4.788 4.470 0.000 0.000 0.305 113 S C 0.880 175.514 174.600 0.057 0.000 1.109 113 S CA -0.196 58.065 58.200 0.101 0.000 1.099 113 S CB 0.908 64.150 63.200 0.070 0.000 1.004 113 S HN 0.638 nan 8.310 nan 0.000 0.475 114 V N 4.276 124.176 119.914 -0.023 0.000 3.380 114 V HA 0.161 4.281 4.120 0.000 0.000 0.268 114 V C 1.375 177.470 176.094 0.002 0.000 1.168 114 V CA 1.071 63.343 62.300 -0.046 0.000 1.156 114 V CB -1.003 30.578 31.823 -0.403 0.000 0.785 114 V HN 0.864 nan 8.190 nan 0.000 0.487 115 I N 0.804 121.365 120.570 -0.016 0.000 2.867 115 I HA 0.178 4.348 4.170 0.000 0.000 0.265 115 I C 2.763 178.894 176.117 0.023 0.000 1.162 115 I CA 0.978 62.280 61.300 0.002 0.000 1.471 115 I CB -0.349 37.632 38.000 -0.032 0.000 1.123 115 I HN 0.268 nan 8.210 nan 0.000 0.440 116 A N 1.674 124.512 122.820 0.030 0.000 1.978 116 A HA -0.100 4.220 4.320 0.000 0.000 0.220 116 A C -0.012 177.592 177.584 0.033 0.000 1.170 116 A CA 1.569 53.624 52.037 0.030 0.000 0.636 116 A CB -1.783 17.244 19.000 0.045 0.000 0.810 116 A HN 0.248 nan 8.150 nan 0.000 0.448 117 P HA -0.140 nan 4.420 nan 0.000 0.216 117 P C 1.391 178.716 177.300 0.042 0.000 1.150 117 P CA 2.000 65.129 63.100 0.048 0.000 0.843 117 P CB -0.115 31.626 31.700 0.069 0.000 0.787 118 V N -5.686 114.255 119.914 0.044 0.000 3.621 118 V HA 0.517 4.637 4.120 0.000 0.000 0.285 118 V C 0.786 176.900 176.094 0.033 0.000 1.346 118 V CA 0.125 62.450 62.300 0.042 0.000 1.104 118 V CB -0.913 30.941 31.823 0.051 0.000 0.913 118 V HN -0.061 nan 8.190 nan 0.000 0.432 119 A N 0.575 123.409 122.820 0.022 0.000 2.239 119 A HA 0.601 4.921 4.320 0.000 0.000 0.303 119 A C 1.355 178.942 177.584 0.006 0.000 1.114 119 A CA -0.436 51.608 52.037 0.012 0.000 0.871 119 A CB 0.643 19.639 19.000 -0.007 0.000 1.201 119 A HN 0.113 nan 8.150 nan 0.000 0.506 120 K N -0.400 120.001 120.400 0.002 0.000 2.025 120 K HA 0.080 4.400 4.320 0.000 0.000 0.207 120 K C 0.974 177.523 176.600 -0.085 0.000 1.049 120 K CA 1.519 57.802 56.287 -0.005 0.000 0.933 120 K CB -0.334 32.189 32.500 0.038 0.000 0.714 120 K HN 0.943 nan 8.250 nan 0.000 0.438 121 G N -0.494 108.230 108.800 -0.127 0.000 2.428 121 G HA2 0.270 4.230 3.960 0.000 0.000 0.304 121 G HA3 0.270 4.230 3.960 0.000 0.000 0.304 121 G C -1.900 172.924 174.900 -0.128 0.000 1.303 121 G CA -0.618 44.396 45.100 -0.143 0.000 0.825 121 G HN 0.064 nan 8.290 nan 0.000 0.484 122 Q N -0.855 118.883 119.800 -0.104 0.000 2.379 122 Q HA 0.704 5.045 4.340 0.000 0.000 0.278 122 Q C -1.733 174.228 176.000 -0.065 0.000 1.068 122 Q CA -0.815 54.948 55.803 -0.067 0.000 0.816 122 Q CB 2.409 31.151 28.738 0.006 0.000 1.387 122 Q HN 0.535 nan 8.270 nan 0.000 0.413 123 I N 2.978 123.503 120.570 -0.075 0.000 2.418 123 I HA 0.505 4.675 4.170 0.000 0.000 0.287 123 I C -1.034 175.060 176.117 -0.038 0.000 1.008 123 I CA -0.927 60.333 61.300 -0.066 0.000 1.104 123 I CB 2.051 39.987 38.000 -0.107 0.000 1.264 123 I HN 0.344 nan 8.210 nan 0.000 0.438 124 V N 4.556 124.471 119.914 0.003 0.000 2.709 124 V HA 0.674 4.794 4.120 0.000 0.000 0.308 124 V C 0.672 176.757 176.094 -0.015 0.000 1.062 124 V CA 0.002 62.298 62.300 -0.006 0.000 0.901 124 V CB 1.589 33.393 31.823 -0.032 0.000 1.003 124 V HN 1.023 nan 8.190 nan 0.000 0.425 125 G N 3.672 112.448 108.800 -0.040 0.000 2.175 125 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 125 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 125 G C 0.355 175.239 174.900 -0.025 0.000 0.982 125 G CA 0.308 45.390 45.100 -0.030 0.000 0.641 125 G HN 0.664 nan 8.290 nan 0.000 0.527 126 L N 0.918 122.120 121.223 -0.035 0.000 2.741 126 L HA 0.486 4.826 4.340 0.000 0.000 0.237 126 L C 1.714 178.562 176.870 -0.036 0.000 1.178 126 L CA 0.224 55.044 54.840 -0.034 0.000 0.973 126 L CB -0.492 41.544 42.059 -0.038 0.000 1.255 126 L HN 0.992 nan 8.230 nan 0.000 0.498 127 G N 0.766 109.545 108.800 -0.035 0.000 2.645 127 G HA2 -0.322 3.638 3.960 0.000 0.000 0.239 127 G HA3 -0.322 3.638 3.960 0.000 0.000 0.239 127 G C 0.772 175.666 174.900 -0.010 0.000 1.331 127 G CA -0.015 45.075 45.100 -0.016 0.000 0.890 127 G HN 0.233 nan 8.290 nan 0.000 0.572 128 A N -1.022 121.824 122.820 0.043 0.000 2.070 128 A HA 0.115 4.435 4.320 0.000 0.000 0.220 128 A C 2.088 179.733 177.584 0.101 0.000 1.159 128 A CA 2.468 54.590 52.037 0.142 0.000 0.656 128 A CB -0.445 18.627 19.000 0.120 0.000 0.800 128 A HN 1.240 nan 8.150 nan 0.000 0.453 129 E N 0.245 120.449 120.200 0.006 0.000 2.160 129 E HA -0.097 4.253 4.350 0.000 0.000 0.195 129 E C 1.918 178.482 176.600 -0.060 0.000 0.991 129 E CA 1.359 57.730 56.400 -0.047 0.000 0.810 129 E CB -0.713 28.958 29.700 -0.048 0.000 0.742 129 E HN 0.449 nan 8.360 nan 0.000 0.466 130 G N -0.721 108.033 108.800 -0.076 0.000 2.469 130 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 130 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 130 G C 1.183 176.003 174.900 -0.132 0.000 1.136 130 G CA 1.160 46.180 45.100 -0.133 0.000 0.759 130 G HN 0.380 nan 8.290 nan 0.000 0.562 131 Y N 0.739 120.988 120.300 -0.086 0.000 2.224 131 Y HA -0.029 4.521 4.550 0.000 0.000 0.289 131 Y C 2.933 178.771 175.900 -0.104 0.000 1.146 131 Y CA 1.547 59.604 58.100 -0.072 0.000 1.182 131 Y CB 0.008 38.449 38.460 -0.032 0.000 0.983 131 Y HN 0.116 nan 8.280 nan 0.000 0.524 132 K N 0.065 120.428 120.400 -0.062 0.000 2.025 132 K HA -0.129 4.191 4.320 0.000 0.000 0.207 132 K C 1.946 178.481 176.600 -0.108 0.000 1.049 132 K CA 1.309 57.378 56.287 -0.362 0.000 0.933 132 K CB -0.366 31.654 32.500 -0.801 0.000 0.714 132 K HN 0.277 nan 8.250 nan 0.000 0.438 133 L N 0.582 121.764 121.223 -0.068 0.000 2.042 133 L HA -0.209 4.131 4.340 0.000 0.000 0.210 133 L C 2.621 179.519 176.870 0.047 0.000 1.076 133 L CA 1.265 56.110 54.840 0.009 0.000 0.749 133 L CB -0.695 41.352 42.059 -0.019 0.000 0.893 133 L HN 0.226 nan 8.230 nan 0.000 0.432 134 A N -0.303 122.522 122.820 0.008 0.000 1.902 134 A HA -0.133 4.187 4.320 0.000 0.000 0.217 134 A C 2.365 179.969 177.584 0.033 0.000 1.181 134 A CA 1.614 53.657 52.037 0.011 0.000 0.623 134 A CB -0.791 18.183 19.000 -0.045 0.000 0.818 134 A HN 0.180 nan 8.150 nan 0.000 0.443 135 V N 0.104 120.046 119.914 0.048 0.000 2.287 135 V HA -0.303 3.817 4.120 0.000 0.000 0.248 135 V C 2.665 178.825 176.094 0.110 0.000 1.053 135 V CA 2.365 64.696 62.300 0.051 0.000 1.027 135 V CB -0.801 31.185 31.823 0.271 0.000 0.646 135 V HN 0.543 nan 8.190 nan 0.000 0.447 136 R N -1.203 119.422 120.500 0.207 0.000 2.091 136 R HA -0.224 4.116 4.340 0.000 0.000 0.238 136 R C 2.329 178.698 176.300 0.116 0.000 1.136 136 R CA 2.194 58.407 56.100 0.188 0.000 0.959 136 R CB -0.564 29.863 30.300 0.211 0.000 0.856 136 R HN 0.696 nan 8.270 nan 0.000 0.437 137 Y N 1.004 121.304 120.300 -0.001 0.000 2.200 137 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 137 Y C 1.879 177.749 175.900 -0.050 0.000 1.137 137 Y CA 1.166 59.253 58.100 -0.022 0.000 1.163 137 Y CB -0.197 38.239 38.460 -0.041 0.000 0.988 137 Y HN -0.093 nan 8.280 nan 0.000 0.518 138 L N 0.373 121.517 121.223 -0.131 0.000 2.083 138 L HA -0.217 4.123 4.340 0.000 0.000 0.209 138 L C 2.396 179.155 176.870 -0.186 0.000 1.083 138 L CA 1.511 56.147 54.840 -0.340 0.000 0.752 138 L CB -1.273 40.348 42.059 -0.730 0.000 0.899 138 L HN 0.415 nan 8.230 nan 0.000 0.433 139 L N -1.130 120.076 121.223 -0.027 0.000 2.109 139 L HA -0.175 4.165 4.340 0.000 0.000 0.207 139 L C 2.587 179.457 176.870 -0.001 0.000 1.086 139 L CA 1.291 56.206 54.840 0.126 0.000 0.760 139 L CB -0.292 41.860 42.059 0.155 0.000 0.910 139 L HN 0.435 nan 8.230 nan 0.000 0.437 140 S N -1.079 114.566 115.700 -0.091 0.000 2.442 140 S HA -0.112 4.358 4.470 0.000 0.000 0.236 140 S C 1.207 175.703 174.600 -0.174 0.000 1.007 140 S CA 0.340 58.473 58.200 -0.112 0.000 0.965 140 S CB -0.104 63.033 63.200 -0.104 0.000 0.773 140 S HN 0.314 nan 8.310 nan 0.000 0.504 141 Q N 0.000 119.633 119.800 -0.278 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.673 55.803 -0.217 0.000 1.022 141 Q CB 0.000 28.579 28.738 -0.264 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481