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 1m0u_1_B DATA FIRST_RESID 47 DATA SEQUENCE KHSYTLFYFN VKALAEPLRY LFAYGNQEYE DVRVTRDEWP ALKPTMPMGQ DATA SEQUENCE MPVLEVDGKR VHQSISMARF LAKTVGLCGA TPWEDLQIDI VVDTINDFRL DATA SEQUENCE KIAVVSYEPE DEIKEKKLVT LNAEVIPFYL EKLEQTVKDN DGHLALGKLT DATA SEQUENCE WADVYFAGIT DYMNYMVKRD LLEPYPALRG VVDAVNALEP IKAWIEKRPV DATA SEQUENCE TEV 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 47 K HA 0.000 nan 4.320 nan 0.000 0.191 47 K C 0.000 176.423 176.600 -0.295 0.000 0.988 47 K CA 0.000 56.178 56.287 -0.182 0.000 0.838 47 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 48 H N 0.743 119.821 119.070 0.013 0.000 2.457 48 H HA 0.405 4.962 4.556 0.001 0.000 0.335 48 H C -0.901 174.353 175.328 -0.122 0.000 1.115 48 H CA -0.248 55.747 56.048 -0.088 0.000 1.219 48 H CB 2.037 31.726 29.762 -0.123 0.000 1.471 48 H HN 0.037 nan 8.280 nan 0.000 0.491 49 S N 2.866 118.513 115.700 -0.088 0.000 2.442 49 S HA 0.363 4.833 4.470 0.001 0.000 0.297 49 S C -0.834 173.639 174.600 -0.211 0.000 1.131 49 S CA -0.533 57.624 58.200 -0.072 0.000 1.092 49 S CB 0.231 63.409 63.200 -0.037 0.000 0.998 49 S HN 0.354 nan 8.310 nan 0.000 0.478 50 Y N 1.096 121.414 120.300 0.030 0.000 2.376 50 Y HA 0.472 5.023 4.550 0.001 0.000 0.340 50 Y C 0.523 176.389 175.900 -0.056 0.000 0.965 50 Y CA -0.678 57.426 58.100 0.006 0.000 1.078 50 Y CB 2.052 40.452 38.460 -0.099 0.000 1.193 50 Y HN 0.415 nan 8.280 nan 0.000 0.452 51 T N 4.611 119.235 114.554 0.117 0.000 2.848 51 T HA 0.456 4.806 4.350 0.001 0.000 0.285 51 T C -1.533 173.138 174.700 -0.048 0.000 0.995 51 T CA -0.581 61.481 62.100 -0.063 0.000 0.970 51 T CB 1.266 70.017 68.868 -0.195 0.000 0.976 51 T HN 0.392 nan 8.240 nan 0.000 0.441 52 L N 3.807 124.987 121.223 -0.072 0.000 2.296 52 L HA 0.735 5.076 4.340 0.001 0.000 0.286 52 L C -1.682 175.060 176.870 -0.213 0.000 1.023 52 L CA -0.501 54.349 54.840 0.016 0.000 0.812 52 L CB 0.297 42.480 42.059 0.206 0.000 1.223 52 L HN 0.528 nan 8.230 nan 0.000 0.421 53 F N 5.979 125.997 119.950 0.113 0.000 2.427 53 F HA 0.594 5.121 4.527 0.001 0.000 0.346 53 F C -0.399 175.443 175.800 0.070 0.000 1.120 53 F CA -0.156 57.883 58.000 0.065 0.000 1.033 53 F CB 1.297 40.323 39.000 0.042 0.000 1.126 53 F HN 0.447 nan 8.300 nan 0.000 0.462 54 Y N 1.928 122.198 120.300 -0.051 0.000 2.853 54 Y HA 0.523 5.074 4.550 0.001 0.000 0.326 54 Y C -1.227 174.443 175.900 -0.383 0.000 1.384 54 Y CA -2.403 55.537 58.100 -0.266 0.000 1.077 54 Y CB 0.916 39.316 38.460 -0.099 0.000 1.395 54 Y HN 0.330 nan 8.280 nan 0.000 0.451 55 F N 1.124 120.687 119.950 -0.646 0.000 2.390 55 F HA 0.190 4.718 4.527 0.001 0.000 0.307 55 F C 1.093 176.755 175.800 -0.231 0.000 1.227 55 F CA -0.264 57.446 58.000 -0.485 0.000 1.179 55 F CB 0.187 38.777 39.000 -0.684 0.000 1.280 55 F HN 0.408 nan 8.300 nan 0.000 0.548 56 N N 1.112 119.854 118.700 0.070 0.000 3.193 56 N HA 0.282 5.023 4.740 0.001 0.000 0.312 56 N C -1.314 174.215 175.510 0.031 0.000 1.261 56 N CA -0.052 53.033 53.050 0.058 0.000 1.208 56 N CB -0.532 37.983 38.487 0.047 0.000 1.471 56 N HN 0.464 nan 8.380 nan 0.000 0.548 57 V N -2.156 117.792 119.914 0.056 0.000 3.206 57 V HA 0.506 4.627 4.120 0.001 0.000 0.305 57 V C 0.734 176.912 176.094 0.139 0.000 1.257 57 V CA -0.968 61.349 62.300 0.029 0.000 1.057 57 V CB 1.723 33.502 31.823 -0.073 0.000 1.075 57 V HN 0.029 nan 8.190 nan 0.000 0.443 58 K N 1.146 121.586 120.400 0.067 0.000 2.019 58 K HA 0.440 4.761 4.320 0.001 0.000 0.209 58 K C 1.629 178.233 176.600 0.006 0.000 1.032 58 K CA 1.276 57.605 56.287 0.070 0.000 0.947 58 K CB -0.569 31.947 32.500 0.026 0.000 0.757 58 K HN 1.358 nan 8.250 nan 0.000 0.444 59 A N 1.296 124.001 122.820 -0.191 0.000 5.393 59 A HA -0.325 3.995 4.320 0.001 0.000 0.342 59 A C 1.452 178.765 177.584 -0.451 0.000 1.698 59 A CA 2.091 53.739 52.037 -0.649 0.000 0.727 59 A CB -1.639 16.946 19.000 -0.692 0.000 1.446 59 A HN 0.311 nan 8.150 nan 0.000 0.408 60 L N -0.812 120.189 121.223 -0.370 0.000 2.395 60 L HA 0.090 4.431 4.340 0.001 0.000 0.218 60 L C 2.815 179.418 176.870 -0.445 0.000 1.130 60 L CA 1.145 55.804 54.840 -0.302 0.000 0.826 60 L CB -0.574 41.396 42.059 -0.150 0.000 0.941 60 L HN 0.798 nan 8.230 nan 0.000 0.451 61 A N -0.464 121.926 122.820 -0.718 0.000 2.081 61 A HA -0.106 4.214 4.320 0.001 0.000 0.214 61 A C 2.112 179.534 177.584 -0.270 0.000 1.158 61 A CA 0.656 52.351 52.037 -0.571 0.000 0.724 61 A CB -0.096 18.476 19.000 -0.715 0.000 0.826 61 A HN 0.258 nan 8.150 nan 0.000 0.463 62 E N 0.749 120.818 120.200 -0.219 0.000 2.118 62 E HA -0.108 4.243 4.350 0.001 0.000 0.195 62 E C -0.815 175.615 176.600 -0.284 0.000 0.992 62 E CA 1.806 58.118 56.400 -0.147 0.000 0.804 62 E CB -0.961 28.645 29.700 -0.156 0.000 0.741 62 E HN 0.424 nan 8.360 nan 0.000 0.458 63 P HA -0.148 nan 4.420 nan 0.000 0.216 63 P C 1.079 178.268 177.300 -0.186 0.000 1.150 63 P CA 1.205 64.090 63.100 -0.359 0.000 0.837 63 P CB -0.038 31.374 31.700 -0.480 0.000 0.786 64 L N -1.133 119.955 121.223 -0.225 0.000 2.056 64 L HA -0.137 4.203 4.340 0.001 0.000 0.207 64 L C 2.612 179.230 176.870 -0.420 0.000 1.078 64 L CA 1.518 56.139 54.840 -0.365 0.000 0.749 64 L CB -0.780 41.082 42.059 -0.329 0.000 0.901 64 L HN -0.087 nan 8.230 nan 0.000 0.433 65 R N -0.913 119.449 120.500 -0.231 0.000 2.096 65 R HA -0.184 4.157 4.340 0.001 0.000 0.235 65 R C 2.344 178.493 176.300 -0.252 0.000 1.127 65 R CA 1.436 57.375 56.100 -0.268 0.000 0.968 65 R CB -0.520 29.688 30.300 -0.155 0.000 0.861 65 R HN 0.244 nan 8.270 nan 0.000 0.440 66 Y N 1.236 121.385 120.300 -0.252 0.000 2.128 66 Y HA -0.166 4.384 4.550 0.001 0.000 0.284 66 Y C 2.261 178.091 175.900 -0.117 0.000 1.154 66 Y CA 0.989 59.019 58.100 -0.117 0.000 1.149 66 Y CB -0.567 37.879 38.460 -0.023 0.000 0.976 66 Y HN -0.018 nan 8.280 nan 0.000 0.505 67 L N -2.147 119.038 121.223 -0.062 0.000 2.093 67 L HA -0.224 4.117 4.340 0.001 0.000 0.208 67 L C 2.175 178.929 176.870 -0.192 0.000 1.085 67 L CA 0.922 55.660 54.840 -0.171 0.000 0.755 67 L CB -0.653 41.200 42.059 -0.344 0.000 0.904 67 L HN 0.073 nan 8.230 nan 0.000 0.435 68 F N 0.158 119.928 119.950 -0.300 0.000 2.134 68 F HA -0.191 4.337 4.527 0.001 0.000 0.299 68 F C 2.585 178.278 175.800 -0.179 0.000 1.097 68 F CA 1.060 58.842 58.000 -0.364 0.000 1.264 68 F CB -1.059 37.496 39.000 -0.741 0.000 1.001 68 F HN 0.009 nan 8.300 nan 0.000 0.479 69 A N -0.850 121.976 122.820 0.011 0.000 1.877 69 A HA -0.275 4.046 4.320 0.001 0.000 0.216 69 A C 2.135 179.747 177.584 0.048 0.000 1.186 69 A CA 1.603 53.649 52.037 0.016 0.000 0.620 69 A CB -1.646 17.334 19.000 -0.033 0.000 0.822 69 A HN 0.473 nan 8.150 nan 0.000 0.443 70 Y N 0.812 121.081 120.300 -0.053 0.000 2.151 70 Y HA -0.174 4.377 4.550 0.001 0.000 0.284 70 Y C 2.175 178.056 175.900 -0.031 0.000 1.166 70 Y CA 1.788 59.866 58.100 -0.038 0.000 1.163 70 Y CB -0.478 37.961 38.460 -0.035 0.000 0.974 70 Y HN 0.226 nan 8.280 nan 0.000 0.511 71 G N -0.771 108.091 108.800 0.104 0.000 3.141 71 G HA2 -0.109 3.851 3.960 0.001 0.000 0.218 71 G HA3 -0.109 3.851 3.960 0.001 0.000 0.218 71 G C 0.327 175.219 174.900 -0.012 0.000 1.170 71 G CA 0.394 45.513 45.100 0.031 0.000 0.769 71 G HN 0.534 nan 8.290 nan 0.000 0.546 72 N N -0.887 117.803 118.700 -0.016 0.000 2.735 72 N HA -0.196 4.545 4.740 0.001 0.000 0.248 72 N C 0.106 175.634 175.510 0.029 0.000 1.083 72 N CA 0.956 54.005 53.050 -0.002 0.000 0.703 72 N CB -1.224 37.247 38.487 -0.027 0.000 1.005 72 N HN 0.508 nan 8.380 nan 0.000 0.550 73 Q N 0.908 120.741 119.800 0.055 0.000 2.368 73 Q HA 0.335 4.675 4.340 0.001 0.000 0.256 73 Q C -0.537 175.483 176.000 0.034 0.000 0.980 73 Q CA -0.481 55.354 55.803 0.053 0.000 0.887 73 Q CB 0.825 29.596 28.738 0.056 0.000 1.221 73 Q HN 0.334 nan 8.270 nan 0.000 0.458 74 E N 3.578 123.796 120.200 0.030 0.000 2.414 74 E HA 0.129 4.480 4.350 0.001 0.000 0.263 74 E C -1.179 175.403 176.600 -0.030 0.000 1.000 74 E CA 0.064 56.459 56.400 -0.007 0.000 0.914 74 E CB 0.331 30.027 29.700 -0.007 0.000 0.948 74 E HN 0.643 nan 8.360 nan 0.000 0.444 75 Y N 0.724 120.817 120.300 -0.345 0.000 2.609 75 Y HA 0.441 4.992 4.550 0.001 0.000 0.336 75 Y C -1.323 174.404 175.900 -0.287 0.000 1.129 75 Y CA -1.598 56.243 58.100 -0.431 0.000 1.040 75 Y CB 0.863 38.690 38.460 -1.055 0.000 1.310 75 Y HN 0.308 nan 8.280 nan 0.000 0.460 76 E N 1.609 121.651 120.200 -0.263 0.000 2.130 76 E HA 0.212 4.562 4.350 0.001 0.000 0.284 76 E C -1.536 174.880 176.600 -0.308 0.000 1.018 76 E CA -0.183 56.033 56.400 -0.307 0.000 0.817 76 E CB 0.673 30.258 29.700 -0.191 0.000 1.078 76 E HN 0.608 nan 8.360 nan 0.000 0.396 77 D N 4.032 124.197 120.400 -0.392 0.000 2.500 77 D HA 0.145 4.786 4.640 0.001 0.000 0.219 77 D C -1.107 175.138 176.300 -0.092 0.000 1.137 77 D CA -0.441 53.452 54.000 -0.178 0.000 0.946 77 D CB 0.283 40.961 40.800 -0.204 0.000 1.022 77 D HN 0.119 nan 8.370 nan 0.000 0.518 78 V N 5.247 125.080 119.914 -0.135 0.000 2.408 78 V HA 0.305 4.426 4.120 0.001 0.000 0.267 78 V C 0.727 176.828 176.094 0.012 0.000 1.047 78 V CA -0.387 61.846 62.300 -0.111 0.000 0.937 78 V CB 0.768 32.413 31.823 -0.297 0.000 0.999 78 V HN 0.328 nan 8.190 nan 0.000 0.472 79 R N 3.863 124.389 120.500 0.044 0.000 2.247 79 R HA 0.464 4.805 4.340 0.001 0.000 0.329 79 R C -0.892 175.447 176.300 0.065 0.000 1.014 79 R CA -0.522 55.615 56.100 0.061 0.000 0.907 79 R CB 1.551 31.894 30.300 0.073 0.000 1.146 79 R HN 0.552 nan 8.270 nan 0.000 0.499 80 V N 3.374 123.312 119.914 0.040 0.000 2.508 80 V HA 0.028 4.148 4.120 0.001 0.000 0.281 80 V C 1.118 177.293 176.094 0.134 0.000 1.041 80 V CA -0.292 62.054 62.300 0.078 0.000 1.016 80 V CB 0.950 32.776 31.823 0.006 0.000 0.984 80 V HN 0.790 nan 8.190 nan 0.000 0.478 81 T N 3.709 118.353 114.554 0.150 0.000 2.860 81 T HA 0.196 4.546 4.350 0.001 0.000 0.299 81 T C 1.316 176.150 174.700 0.223 0.000 1.045 81 T CA -0.582 61.610 62.100 0.153 0.000 1.071 81 T CB 0.753 69.686 68.868 0.108 0.000 0.985 81 T HN 0.547 nan 8.240 nan 0.000 0.537 82 R N 1.227 121.827 120.500 0.167 0.000 2.117 82 R HA -0.108 4.233 4.340 0.001 0.000 0.243 82 R C 1.707 178.129 176.300 0.204 0.000 1.143 82 R CA 1.593 57.794 56.100 0.168 0.000 0.968 82 R CB -0.740 29.583 30.300 0.039 0.000 0.863 82 R HN 0.735 nan 8.270 nan 0.000 0.444 83 D N 0.314 120.799 120.400 0.142 0.000 2.144 83 D HA -0.127 4.514 4.640 0.001 0.000 0.200 83 D C 1.580 177.958 176.300 0.131 0.000 0.978 83 D CA 0.892 54.960 54.000 0.113 0.000 0.833 83 D CB -0.006 40.839 40.800 0.076 0.000 0.961 83 D HN 0.378 nan 8.370 nan 0.000 0.470 84 E N -0.396 119.904 120.200 0.166 0.000 2.442 84 E HA -0.060 4.290 4.350 0.001 0.000 0.195 84 E C 1.759 178.489 176.600 0.216 0.000 1.030 84 E CA -0.160 56.333 56.400 0.155 0.000 0.869 84 E CB 0.089 29.876 29.700 0.144 0.000 0.857 84 E HN 0.399 nan 8.360 nan 0.000 0.505 85 W N 1.859 123.203 121.300 0.073 0.000 2.355 85 W HA -0.102 4.559 4.660 0.000 0.000 0.309 85 W C -1.253 175.290 176.519 0.040 0.000 1.206 85 W CA 0.748 58.141 57.345 0.080 0.000 1.284 85 W CB -0.882 28.708 29.460 0.216 0.000 1.145 85 W HN 0.073 nan 8.180 nan 0.000 0.502 86 P HA -0.250 nan 4.420 nan 0.000 0.218 86 P C 1.602 178.741 177.300 -0.268 0.000 1.154 86 P CA 3.439 66.368 63.100 -0.286 0.000 0.872 86 P CB -0.559 31.076 31.700 -0.108 0.000 0.790 87 A N -1.327 121.409 122.820 -0.140 0.000 1.929 87 A HA -0.093 4.227 4.320 0.001 0.000 0.216 87 A C 2.156 179.652 177.584 -0.146 0.000 1.176 87 A CA 1.248 53.217 52.037 -0.113 0.000 0.628 87 A CB -1.338 17.636 19.000 -0.043 0.000 0.816 87 A HN 0.136 nan 8.150 nan 0.000 0.444 88 L N -1.189 119.948 121.223 -0.143 0.000 2.375 88 L HA -0.010 4.331 4.340 0.001 0.000 0.215 88 L C 2.374 179.073 176.870 -0.286 0.000 1.108 88 L CA 0.881 55.644 54.840 -0.128 0.000 0.830 88 L CB -0.321 41.764 42.059 0.043 0.000 0.959 88 L HN 0.439 nan 8.230 nan 0.000 0.457 89 K N 1.286 121.275 120.400 -0.685 0.000 2.059 89 K HA -0.211 4.109 4.320 0.001 0.000 0.212 89 K C -0.656 175.702 176.600 -0.403 0.000 1.050 89 K CA 1.947 57.675 56.287 -0.931 0.000 0.927 89 K CB -0.758 30.961 32.500 -1.302 0.000 0.714 89 K HN 0.166 nan 8.250 nan 0.000 0.447 90 P HA -0.094 nan 4.420 nan 0.000 0.228 90 P C 0.577 177.785 177.300 -0.154 0.000 1.151 90 P CA 1.410 64.395 63.100 -0.191 0.000 0.770 90 P CB -0.009 31.595 31.700 -0.159 0.000 0.786 91 T N -6.066 108.388 114.554 -0.168 0.000 3.086 91 T HA 0.198 4.549 4.350 0.001 0.000 0.250 91 T C 0.728 175.333 174.700 -0.158 0.000 1.074 91 T CA -0.018 61.992 62.100 -0.151 0.000 0.988 91 T CB -0.395 68.374 68.868 -0.165 0.000 0.988 91 T HN -0.187 nan 8.240 nan 0.000 0.530 92 M N 2.482 122.000 119.600 -0.136 0.000 2.300 92 M HA 0.468 4.949 4.480 0.001 0.000 0.348 92 M C -2.817 173.417 176.300 -0.110 0.000 1.151 92 M CA -3.299 51.946 55.300 -0.092 0.000 1.046 92 M CB 0.841 33.463 32.600 0.036 0.000 1.647 92 M HN -0.164 nan 8.290 nan 0.000 0.451 93 P HA 0.078 nan 4.420 nan 0.000 0.262 93 P C 0.270 177.348 177.300 -0.371 0.000 1.182 93 P CA 0.252 63.189 63.100 -0.271 0.000 0.761 93 P CB 0.289 31.778 31.700 -0.351 0.000 0.795 94 M N 1.062 120.501 119.600 -0.267 0.000 2.835 94 M HA -0.241 4.240 4.480 0.001 0.000 0.177 94 M C 1.057 177.321 176.300 -0.059 0.000 0.640 94 M CA 1.524 56.723 55.300 -0.167 0.000 0.635 94 M CB -3.107 29.369 32.600 -0.206 0.000 2.307 94 M HN 0.787 nan 8.290 nan 0.000 0.400 95 G N 1.494 110.266 108.800 -0.047 0.000 2.258 95 G HA2 -0.273 3.688 3.960 0.001 0.000 0.274 95 G HA3 -0.273 3.688 3.960 0.001 0.000 0.274 95 G C 0.089 175.145 174.900 0.261 0.000 1.021 95 G CA 1.258 46.378 45.100 0.033 0.000 0.798 95 G HN 0.909 nan 8.290 nan 0.000 0.507 96 Q N -1.720 118.216 119.800 0.226 0.000 2.528 96 Q HA 0.883 5.224 4.340 0.001 0.000 0.289 96 Q C -0.319 175.804 176.000 0.204 0.000 1.091 96 Q CA -1.343 54.630 55.803 0.284 0.000 0.797 96 Q CB 1.497 30.359 28.738 0.206 0.000 1.466 96 Q HN 0.304 nan 8.270 nan 0.000 0.436 97 M N 0.372 120.043 119.600 0.119 0.000 2.658 97 M HA 0.522 5.002 4.480 0.001 0.000 0.295 97 M C -2.535 173.892 176.300 0.212 0.000 1.248 97 M CA -2.131 53.234 55.300 0.110 0.000 0.843 97 M CB 2.423 34.960 32.600 -0.105 0.000 1.749 97 M HN 0.510 nan 8.290 nan 0.000 0.464 98 P HA 0.277 nan 4.420 nan 0.000 0.272 98 P C -1.261 176.111 177.300 0.120 0.000 1.223 98 P CA -0.367 62.752 63.100 0.032 0.000 0.784 98 P CB 0.575 32.131 31.700 -0.240 0.000 0.923 99 V N 2.922 122.952 119.914 0.193 0.000 2.735 99 V HA 0.370 4.490 4.120 0.001 0.000 0.310 99 V C -0.057 176.215 176.094 0.295 0.000 1.061 99 V CA -0.719 61.724 62.300 0.239 0.000 0.913 99 V CB 1.953 33.914 31.823 0.230 0.000 1.005 99 V HN 0.354 nan 8.190 nan 0.000 0.428 100 L N 3.395 124.761 121.223 0.239 0.000 2.317 100 L HA 0.606 4.947 4.340 0.001 0.000 0.281 100 L C -0.050 176.973 176.870 0.256 0.000 1.024 100 L CA -0.364 54.635 54.840 0.264 0.000 0.810 100 L CB 1.833 44.041 42.059 0.249 0.000 1.240 100 L HN 0.678 nan 8.230 nan 0.000 0.427 101 E N 2.649 123.016 120.200 0.278 0.000 2.113 101 E HA 0.438 4.789 4.350 0.001 0.000 0.273 101 E C -1.597 175.069 176.600 0.111 0.000 0.924 101 E CA -0.597 55.927 56.400 0.208 0.000 0.764 101 E CB 1.707 31.588 29.700 0.302 0.000 1.104 101 E HN 0.304 nan 8.360 nan 0.000 0.406 102 V N 5.310 125.239 119.914 0.026 0.000 2.326 102 V HA 0.157 4.278 4.120 0.001 0.000 0.281 102 V C -0.562 175.482 176.094 -0.085 0.000 1.015 102 V CA -0.770 61.462 62.300 -0.115 0.000 0.823 102 V CB 1.317 33.063 31.823 -0.128 0.000 1.009 102 V HN 0.894 nan 8.190 nan 0.000 0.436 103 D N 4.387 124.736 120.400 -0.085 0.000 2.689 103 D HA -0.197 4.444 4.640 0.001 0.000 0.237 103 D C 1.353 177.651 176.300 -0.004 0.000 1.148 103 D CA 1.626 55.611 54.000 -0.025 0.000 0.656 103 D CB -1.117 39.693 40.800 0.016 0.000 1.050 103 D HN 1.366 nan 8.370 nan 0.000 0.426 104 G N -0.723 108.084 108.800 0.012 0.000 2.205 104 G HA2 -0.374 3.586 3.960 0.001 0.000 0.261 104 G HA3 -0.374 3.586 3.960 0.001 0.000 0.261 104 G C 0.260 175.176 174.900 0.027 0.000 0.980 104 G CA 0.753 45.870 45.100 0.028 0.000 0.632 104 G HN 0.499 nan 8.290 nan 0.000 0.533 105 K N 0.745 121.154 120.400 0.015 0.000 2.213 105 K HA 0.595 4.915 4.320 0.001 0.000 0.270 105 K C 0.352 176.967 176.600 0.025 0.000 1.002 105 K CA -0.637 55.654 56.287 0.006 0.000 0.868 105 K CB 1.304 33.793 32.500 -0.019 0.000 1.093 105 K HN 0.208 nan 8.250 nan 0.000 0.454 106 R N 1.587 122.106 120.500 0.033 0.000 2.368 106 R HA 0.416 4.756 4.340 0.001 0.000 0.302 106 R C -0.219 176.117 176.300 0.060 0.000 1.002 106 R CA -0.785 55.353 56.100 0.063 0.000 0.929 106 R CB 1.225 31.555 30.300 0.049 0.000 1.073 106 R HN 0.437 nan 8.270 nan 0.000 0.464 107 V N -0.757 119.208 119.914 0.086 0.000 3.074 107 V HA 0.679 4.800 4.120 0.001 0.000 0.314 107 V C -0.543 175.661 176.094 0.184 0.000 1.117 107 V CA -0.993 61.363 62.300 0.094 0.000 1.014 107 V CB 1.857 33.659 31.823 -0.035 0.000 1.057 107 V HN 1.092 nan 8.190 nan 0.000 0.438 108 H N -0.636 118.435 119.070 0.001 0.000 3.038 108 H HA 0.794 5.350 4.556 0.001 0.000 0.289 108 H C -1.287 174.043 175.328 0.003 0.000 1.510 108 H CA -0.814 55.245 56.048 0.019 0.000 1.227 108 H CB 1.346 31.130 29.762 0.036 0.000 1.880 108 H HN 0.590 nan 8.280 nan 0.000 0.594 109 Q N 0.251 119.972 119.800 -0.132 0.000 2.222 109 Q HA -0.128 4.213 4.340 0.001 0.000 0.308 109 Q C 0.814 176.770 176.000 -0.072 0.000 1.111 109 Q CA 0.680 56.390 55.803 -0.154 0.000 0.691 109 Q CB -1.425 27.132 28.738 -0.301 0.000 0.871 109 Q HN 1.032 nan 8.270 nan 0.000 0.323 110 S N 0.451 116.142 115.700 -0.015 0.000 2.399 110 S HA -0.124 4.346 4.470 0.001 0.000 0.231 110 S C 1.642 176.252 174.600 0.016 0.000 1.022 110 S CA 1.102 59.298 58.200 -0.005 0.000 0.983 110 S CB 0.093 63.296 63.200 0.004 0.000 0.803 110 S HN 0.579 nan 8.310 nan 0.000 0.480 111 I N 2.088 122.664 120.570 0.010 0.000 2.233 111 I HA -0.045 4.126 4.170 0.001 0.000 0.243 111 I C 2.653 178.739 176.117 -0.052 0.000 1.093 111 I CA 1.043 62.340 61.300 -0.006 0.000 1.380 111 I CB -1.754 36.229 38.000 -0.029 0.000 1.067 111 I HN 0.327 nan 8.210 nan 0.000 0.413 112 S N 0.544 116.201 115.700 -0.071 0.000 2.402 112 S HA -0.071 4.399 4.470 0.001 0.000 0.229 112 S C 2.041 176.563 174.600 -0.129 0.000 1.021 112 S CA 1.128 59.265 58.200 -0.104 0.000 0.974 112 S CB -0.136 63.004 63.200 -0.101 0.000 0.800 112 S HN 0.360 nan 8.310 nan 0.000 0.484 113 M N 0.881 120.417 119.600 -0.106 0.000 2.175 113 M HA -0.057 4.423 4.480 0.001 0.000 0.264 113 M C 2.486 178.701 176.300 -0.141 0.000 1.063 113 M CA 1.272 56.530 55.300 -0.070 0.000 1.119 113 M CB -0.546 32.023 32.600 -0.053 0.000 1.377 113 M HN 0.381 nan 8.290 nan 0.000 0.415 114 A N 0.543 123.238 122.820 -0.208 0.000 1.902 114 A HA -0.200 4.120 4.320 0.001 0.000 0.217 114 A C 2.189 179.300 177.584 -0.788 0.000 1.181 114 A CA 1.843 53.681 52.037 -0.331 0.000 0.623 114 A CB -0.775 18.212 19.000 -0.021 0.000 0.818 114 A HN 0.464 nan 8.150 nan 0.000 0.443 115 R N -1.590 118.300 120.500 -1.017 0.000 2.091 115 R HA -0.185 4.156 4.340 0.001 0.000 0.238 115 R C 1.978 177.877 176.300 -0.669 0.000 1.136 115 R CA 1.968 57.297 56.100 -1.285 0.000 0.959 115 R CB -0.466 29.425 30.300 -0.681 0.000 0.856 115 R HN 0.532 nan 8.270 nan 0.000 0.437 116 F N 1.219 120.880 119.950 -0.482 0.000 2.102 116 F HA -0.141 4.387 4.527 0.001 0.000 0.298 116 F C 1.789 177.393 175.800 -0.327 0.000 1.105 116 F CA 1.437 59.244 58.000 -0.320 0.000 1.239 116 F CB -0.353 38.519 39.000 -0.214 0.000 0.991 116 F HN -0.025 nan 8.300 nan 0.000 0.474 117 L N 0.101 120.994 121.223 -0.549 0.000 2.083 117 L HA -0.208 4.132 4.340 0.001 0.000 0.209 117 L C 2.807 179.331 176.870 -0.576 0.000 1.083 117 L CA 1.145 55.590 54.840 -0.658 0.000 0.752 117 L CB -1.278 40.408 42.059 -0.621 0.000 0.899 117 L HN 0.314 nan 8.230 nan 0.000 0.433 118 A N 0.201 122.662 122.820 -0.599 0.000 1.902 118 A HA -0.220 4.100 4.320 0.001 0.000 0.217 118 A C 2.321 179.677 177.584 -0.380 0.000 1.181 118 A CA 1.640 53.377 52.037 -0.500 0.000 0.623 118 A CB -0.318 18.183 19.000 -0.831 0.000 0.818 118 A HN 0.305 nan 8.150 nan 0.000 0.443 119 K N -0.544 119.598 120.400 -0.431 0.000 2.063 119 K HA -0.144 4.177 4.320 0.001 0.000 0.208 119 K C 2.218 178.648 176.600 -0.283 0.000 1.048 119 K CA 1.895 58.004 56.287 -0.298 0.000 0.928 119 K CB -0.455 31.882 32.500 -0.271 0.000 0.713 119 K HN 0.728 nan 8.250 nan 0.000 0.442 120 T N -1.276 113.020 114.554 -0.429 0.000 3.007 120 T HA -0.063 4.288 4.350 0.001 0.000 0.270 120 T C 1.614 176.207 174.700 -0.178 0.000 1.107 120 T CA 1.111 63.011 62.100 -0.333 0.000 1.118 120 T CB -0.206 68.384 68.868 -0.464 0.000 0.889 120 T HN 0.109 nan 8.240 nan 0.000 0.506 121 V N -2.887 116.933 119.914 -0.157 0.000 3.319 121 V HA 0.718 4.838 4.120 0.001 0.000 0.317 121 V C 1.434 177.557 176.094 0.048 0.000 1.411 121 V CA -0.078 62.216 62.300 -0.010 0.000 1.112 121 V CB -0.760 31.116 31.823 0.090 0.000 1.031 121 V HN 0.651 nan 8.190 nan 0.000 0.448 122 G N 1.309 110.095 108.800 -0.023 0.000 2.176 122 G HA2 -0.252 3.708 3.960 0.001 0.000 0.252 122 G HA3 -0.252 3.708 3.960 0.001 0.000 0.252 122 G C 0.278 175.186 174.900 0.013 0.000 1.024 122 G CA 0.644 45.747 45.100 0.005 0.000 0.755 122 G HN 0.604 nan 8.290 nan 0.000 0.507 123 L N -0.405 120.799 121.223 -0.030 0.000 2.685 123 L HA 0.249 4.590 4.340 0.001 0.000 0.233 123 L C 1.541 178.486 176.870 0.125 0.000 1.173 123 L CA -0.372 54.462 54.840 -0.010 0.000 0.961 123 L CB -0.153 41.836 42.059 -0.118 0.000 1.217 123 L HN 0.461 nan 8.230 nan 0.000 0.478 124 C N -1.128 118.219 119.300 0.079 0.000 2.269 124 C HA 0.751 5.211 4.460 0.001 0.000 0.358 124 C C 1.320 176.353 174.990 0.072 0.000 2.879 124 C CA -0.540 58.563 59.018 0.142 0.000 1.858 124 C CB 0.671 28.454 27.740 0.073 0.000 2.419 124 C HN 0.456 nan 8.230 nan 0.000 0.366 125 G N -0.897 107.939 108.800 0.059 0.000 2.753 125 G HA2 0.534 4.494 3.960 0.001 0.000 0.285 125 G HA3 0.534 4.494 3.960 0.001 0.000 0.285 125 G C 0.298 175.219 174.900 0.034 0.000 1.344 125 G CA 0.424 45.544 45.100 0.033 0.000 1.050 125 G HN 0.973 nan 8.290 nan 0.000 0.532 126 A N -1.377 121.466 122.820 0.039 0.000 2.252 126 A HA 0.507 4.827 4.320 0.001 0.000 0.213 126 A C 1.191 178.805 177.584 0.051 0.000 1.188 126 A CA 1.510 53.571 52.037 0.039 0.000 0.863 126 A CB -0.157 18.866 19.000 0.037 0.000 0.893 126 A HN 1.216 nan 8.150 nan 0.000 0.495 127 T N -5.742 108.853 114.554 0.070 0.000 2.883 127 T HA 0.536 4.887 4.350 0.001 0.000 0.296 127 T C -2.620 172.139 174.700 0.098 0.000 1.117 127 T CA -1.499 60.655 62.100 0.091 0.000 1.006 127 T CB 1.641 70.586 68.868 0.129 0.000 1.191 127 T HN -0.174 nan 8.240 nan 0.000 0.508 128 P HA -0.076 nan 4.420 nan 0.000 0.215 128 P C 1.294 178.677 177.300 0.139 0.000 1.153 128 P CA 0.828 63.992 63.100 0.107 0.000 0.853 128 P CB -0.036 31.731 31.700 0.111 0.000 0.788 129 W N 1.356 122.661 121.300 0.009 0.000 2.338 129 W HA -0.175 4.486 4.660 0.001 0.000 0.304 129 W C 1.602 178.122 176.519 0.003 0.000 1.212 129 W CA 1.603 58.950 57.345 0.004 0.000 1.264 129 W CB -0.325 29.135 29.460 0.000 0.000 1.142 129 W HN 0.053 nan 8.180 nan 0.000 0.512 130 E N 0.047 120.256 120.200 0.016 0.000 2.072 130 E HA -0.217 4.134 4.350 0.001 0.000 0.191 130 E C 1.670 178.199 176.600 -0.119 0.000 0.985 130 E CA 1.448 57.795 56.400 -0.088 0.000 0.801 130 E CB -0.328 29.387 29.700 0.024 0.000 0.750 130 E HN 0.123 nan 8.360 nan 0.000 0.452 131 D N 0.782 121.159 120.400 -0.039 0.000 2.144 131 D HA -0.148 4.493 4.640 0.001 0.000 0.199 131 D C 1.970 178.235 176.300 -0.058 0.000 0.984 131 D CA 0.532 54.532 54.000 0.001 0.000 0.834 131 D CB -0.157 40.671 40.800 0.045 0.000 0.955 131 D HN 0.074 nan 8.370 nan 0.000 0.465 132 L N 1.120 122.260 121.223 -0.139 0.000 2.046 132 L HA -0.202 4.139 4.340 0.001 0.000 0.208 132 L C 1.971 178.665 176.870 -0.293 0.000 1.077 132 L CA 1.668 56.385 54.840 -0.206 0.000 0.747 132 L CB -0.554 41.340 42.059 -0.275 0.000 0.896 132 L HN -0.097 nan 8.230 nan 0.000 0.432 133 Q N -0.068 119.486 119.800 -0.409 0.000 2.084 133 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 133 Q C 2.352 178.187 176.000 -0.275 0.000 0.978 133 Q CA 2.262 57.841 55.803 -0.373 0.000 0.844 133 Q CB -0.541 27.968 28.738 -0.382 0.000 0.898 133 Q HN 0.634 nan 8.270 nan 0.000 0.426 134 I N 1.035 121.459 120.570 -0.244 0.000 2.202 134 I HA -0.234 3.936 4.170 0.001 0.000 0.242 134 I C 1.732 177.637 176.117 -0.354 0.000 1.091 134 I CA 1.070 62.177 61.300 -0.321 0.000 1.368 134 I CB -0.339 37.475 38.000 -0.310 0.000 1.058 134 I HN 0.036 nan 8.210 nan 0.000 0.410 135 D N 1.215 121.510 120.400 -0.176 0.000 2.133 135 D HA -0.177 4.463 4.640 0.001 0.000 0.195 135 D C 2.250 178.456 176.300 -0.156 0.000 0.997 135 D CA 1.473 55.416 54.000 -0.094 0.000 0.840 135 D CB -0.244 40.556 40.800 0.001 0.000 0.947 135 D HN 0.326 nan 8.370 nan 0.000 0.452 136 I N 0.126 120.595 120.570 -0.168 0.000 2.163 136 I HA -0.225 3.945 4.170 0.001 0.000 0.243 136 I C 2.548 178.571 176.117 -0.155 0.000 1.085 136 I CA 0.703 61.916 61.300 -0.145 0.000 1.347 136 I CB -0.181 37.724 38.000 -0.158 0.000 1.044 136 I HN -0.078 nan 8.210 nan 0.000 0.408 137 V N 0.321 120.108 119.914 -0.210 0.000 2.427 137 V HA -0.176 3.945 4.120 0.001 0.000 0.248 137 V C 2.342 178.307 176.094 -0.216 0.000 1.051 137 V CA 1.508 63.684 62.300 -0.208 0.000 1.048 137 V CB 0.192 31.872 31.823 -0.239 0.000 0.666 137 V HN 0.213 nan 8.190 nan 0.000 0.456 138 V N 0.324 120.041 119.914 -0.329 0.000 2.343 138 V HA -0.207 3.914 4.120 0.001 0.000 0.247 138 V C 2.349 178.318 176.094 -0.208 0.000 1.051 138 V CA 2.304 64.380 62.300 -0.373 0.000 1.036 138 V CB -0.798 30.612 31.823 -0.689 0.000 0.654 138 V HN 0.567 nan 8.190 nan 0.000 0.451 139 D N 0.043 120.358 120.400 -0.142 0.000 2.123 139 D HA -0.146 4.494 4.640 0.001 0.000 0.196 139 D C 2.293 178.594 176.300 0.002 0.000 0.992 139 D CA 1.916 55.882 54.000 -0.056 0.000 0.833 139 D CB -0.424 40.356 40.800 -0.034 0.000 0.954 139 D HN 0.396 nan 8.370 nan 0.000 0.455 140 T N 0.905 115.463 114.554 0.008 0.000 2.746 140 T HA -0.070 4.280 4.350 0.001 0.000 0.267 140 T C 2.230 177.014 174.700 0.139 0.000 1.039 140 T CA 0.539 62.704 62.100 0.107 0.000 1.142 140 T CB -0.173 68.732 68.868 0.062 0.000 0.866 140 T HN 0.153 nan 8.240 nan 0.000 0.444 141 I N 1.390 122.018 120.570 0.096 0.000 2.226 141 I HA -0.173 3.998 4.170 0.001 0.000 0.245 141 I C 2.538 178.766 176.117 0.186 0.000 1.100 141 I CA 1.082 62.508 61.300 0.210 0.000 1.374 141 I CB -0.317 37.842 38.000 0.264 0.000 1.057 141 I HN 0.205 nan 8.210 nan 0.000 0.413 142 N N 0.879 119.632 118.700 0.088 0.000 2.142 142 N HA -0.205 4.535 4.740 0.001 0.000 0.186 142 N C 1.473 177.012 175.510 0.049 0.000 1.023 142 N CA 1.505 54.599 53.050 0.073 0.000 0.852 142 N CB -0.044 38.451 38.487 0.012 0.000 0.998 142 N HN 0.163 nan 8.380 nan 0.000 0.424 143 D N -0.401 120.026 120.400 0.045 0.000 2.104 143 D HA -0.175 4.466 4.640 0.001 0.000 0.194 143 D C 1.566 177.814 176.300 -0.087 0.000 0.994 143 D CA 0.750 54.765 54.000 0.024 0.000 0.830 143 D CB -0.524 40.338 40.800 0.103 0.000 0.959 143 D HN 0.271 nan 8.370 nan 0.000 0.452 144 F N 1.929 121.617 119.950 -0.436 0.000 2.095 144 F HA -0.149 4.378 4.527 0.001 0.000 0.298 144 F C 2.262 177.907 175.800 -0.259 0.000 1.104 144 F CA 1.280 58.900 58.000 -0.634 0.000 1.232 144 F CB -0.288 38.342 39.000 -0.617 0.000 0.987 144 F HN -0.189 nan 8.300 nan 0.000 0.475 145 R N 0.812 121.172 120.500 -0.233 0.000 2.091 145 R HA -0.173 4.167 4.340 0.001 0.000 0.238 145 R C 2.367 178.568 176.300 -0.165 0.000 1.136 145 R CA 1.855 57.805 56.100 -0.250 0.000 0.959 145 R CB -0.920 29.371 30.300 -0.015 0.000 0.856 145 R HN 0.427 nan 8.270 nan 0.000 0.437 146 L N 0.548 121.731 121.223 -0.067 0.000 2.056 146 L HA -0.165 4.176 4.340 0.001 0.000 0.207 146 L C 2.595 179.440 176.870 -0.042 0.000 1.078 146 L CA 1.510 56.342 54.840 -0.013 0.000 0.749 146 L CB -0.306 41.767 42.059 0.024 0.000 0.901 146 L HN 0.138 nan 8.230 nan 0.000 0.433 147 K N 0.143 120.497 120.400 -0.078 0.000 2.057 147 K HA -0.145 4.176 4.320 0.001 0.000 0.207 147 K C 2.048 178.593 176.600 -0.092 0.000 1.049 147 K CA 1.305 57.562 56.287 -0.051 0.000 0.931 147 K CB -0.169 32.326 32.500 -0.008 0.000 0.714 147 K HN 0.246 nan 8.250 nan 0.000 0.440 148 I N 0.868 121.309 120.570 -0.215 0.000 2.202 148 I HA -0.271 3.899 4.170 0.001 0.000 0.242 148 I C 2.504 178.513 176.117 -0.180 0.000 1.091 148 I CA 1.101 62.252 61.300 -0.250 0.000 1.368 148 I CB -0.368 37.369 38.000 -0.439 0.000 1.058 148 I HN 0.143 nan 8.210 nan 0.000 0.410 149 A N 0.292 123.034 122.820 -0.131 0.000 1.902 149 A HA -0.158 4.162 4.320 0.001 0.000 0.217 149 A C 2.450 180.065 177.584 0.052 0.000 1.181 149 A CA 1.654 53.690 52.037 -0.002 0.000 0.623 149 A CB -1.011 18.056 19.000 0.111 0.000 0.818 149 A HN 0.236 nan 8.150 nan 0.000 0.443 150 V N -0.450 119.481 119.914 0.028 0.000 2.490 150 V HA -0.216 3.904 4.120 0.001 0.000 0.250 150 V C 2.525 178.633 176.094 0.024 0.000 1.061 150 V CA 2.015 64.339 62.300 0.041 0.000 1.064 150 V CB -0.348 31.494 31.823 0.032 0.000 0.670 150 V HN 0.399 nan 8.190 nan 0.000 0.461 151 V N -0.962 118.945 119.914 -0.011 0.000 2.331 151 V HA -0.147 3.974 4.120 0.001 0.000 0.242 151 V C 2.562 178.627 176.094 -0.049 0.000 1.034 151 V CA 2.015 64.300 62.300 -0.025 0.000 1.027 151 V CB -0.317 31.484 31.823 -0.036 0.000 0.667 151 V HN 0.631 nan 8.190 nan 0.000 0.457 152 S N -0.639 114.997 115.700 -0.106 0.000 2.338 152 S HA -0.193 4.277 4.470 0.001 0.000 0.218 152 S C 1.901 176.417 174.600 -0.141 0.000 1.032 152 S CA 1.633 59.713 58.200 -0.199 0.000 0.999 152 S CB -0.508 62.471 63.200 -0.369 0.000 0.905 152 S HN 0.618 nan 8.310 nan 0.000 0.439 153 Y N 1.524 121.808 120.300 -0.027 0.000 2.466 153 Y HA 0.268 4.818 4.550 0.001 0.000 0.272 153 Y C 2.455 178.361 175.900 0.009 0.000 1.169 153 Y CA 0.208 58.312 58.100 0.007 0.000 1.285 153 Y CB -0.214 38.270 38.460 0.039 0.000 1.078 153 Y HN 0.586 nan 8.280 nan 0.000 0.523 154 E N 1.764 122.045 120.200 0.136 0.000 2.007 154 E HA 0.004 4.354 4.350 0.001 0.000 0.204 154 E C -1.535 175.105 176.600 0.067 0.000 0.933 154 E CA 0.019 56.473 56.400 0.090 0.000 0.924 154 E CB -2.061 nan 29.700 nan 0.000 0.868 154 E HN 0.050 nan 8.360 nan 0.000 0.535 155 P HA 0.198 nan 4.420 nan 0.000 0.275 155 P C -0.164 177.155 177.300 0.033 0.000 1.227 155 P CA -0.075 63.045 63.100 0.033 0.000 0.781 155 P CB 1.610 33.323 31.700 0.021 0.000 0.906 156 E N 1.042 121.260 120.200 0.030 0.000 2.076 156 E HA -0.042 4.308 4.350 0.001 0.000 0.190 156 E C 0.410 177.021 176.600 0.018 0.000 0.979 156 E CA 1.004 57.421 56.400 0.028 0.000 0.807 156 E CB 0.004 29.719 29.700 0.026 0.000 0.761 156 E HN 0.608 nan 8.360 nan 0.000 0.454 157 D N 0.843 121.253 120.400 0.015 0.000 2.414 157 D HA 0.026 4.667 4.640 0.001 0.000 0.259 157 D C 0.247 176.551 176.300 0.007 0.000 1.269 157 D CA -0.103 53.903 54.000 0.010 0.000 1.028 157 D CB 0.430 41.235 40.800 0.010 0.000 1.093 157 D HN -0.153 nan 8.370 nan 0.000 0.545 158 E N -0.598 119.604 120.200 0.004 0.000 2.336 158 E HA 0.142 4.493 4.350 0.001 0.000 0.214 158 E C 0.873 177.473 176.600 0.001 0.000 1.144 158 E CA -0.086 56.314 56.400 0.000 0.000 1.294 158 E CB -0.741 28.958 29.700 -0.002 0.000 1.263 158 E HN 0.319 nan 8.360 nan 0.000 0.439 159 I N -0.503 120.069 120.570 0.003 0.000 2.928 159 I HA -0.143 4.028 4.170 0.001 0.000 0.266 159 I C 2.125 178.243 176.117 0.002 0.000 1.234 159 I CA 0.489 61.791 61.300 0.004 0.000 1.483 159 I CB -0.167 37.837 38.000 0.007 0.000 1.097 159 I HN 0.062 nan 8.210 nan 0.000 0.455 160 K N 1.725 122.125 120.400 -0.001 0.000 2.127 160 K HA -0.298 4.023 4.320 0.001 0.000 0.208 160 K C 2.004 178.598 176.600 -0.011 0.000 1.047 160 K CA 1.843 58.126 56.287 -0.008 0.000 0.927 160 K CB -0.028 32.464 32.500 -0.014 0.000 0.716 160 K HN 0.127 nan 8.250 nan 0.000 0.450 161 E N 0.915 121.109 120.200 -0.009 0.000 2.049 161 E HA -0.202 4.148 4.350 0.001 0.000 0.198 161 E C 1.829 178.426 176.600 -0.005 0.000 1.007 161 E CA 1.655 58.050 56.400 -0.009 0.000 0.809 161 E CB -0.052 29.644 29.700 -0.007 0.000 0.749 161 E HN 0.332 nan 8.360 nan 0.000 0.450 162 K N 0.082 120.482 120.400 -0.001 0.000 2.062 162 K HA -0.094 4.226 4.320 0.001 0.000 0.205 162 K C 1.894 178.497 176.600 0.005 0.000 1.051 162 K CA 1.249 57.537 56.287 0.002 0.000 0.941 162 K CB 0.051 32.553 32.500 0.003 0.000 0.719 162 K HN -0.013 nan 8.250 nan 0.000 0.440 163 K N 0.481 120.883 120.400 0.004 0.000 2.097 163 K HA -0.136 4.184 4.320 0.001 0.000 0.205 163 K C 2.070 178.674 176.600 0.007 0.000 1.050 163 K CA 0.797 57.089 56.287 0.008 0.000 0.938 163 K CB -0.160 32.344 32.500 0.008 0.000 0.718 163 K HN 0.072 nan 8.250 nan 0.000 0.442 164 L N 1.397 122.618 121.223 -0.003 0.000 2.131 164 L HA -0.161 4.179 4.340 0.001 0.000 0.210 164 L C 2.053 178.926 176.870 0.006 0.000 1.092 164 L CA 1.279 56.114 54.840 -0.008 0.000 0.759 164 L CB -0.163 41.883 42.059 -0.022 0.000 0.903 164 L HN -0.105 nan 8.230 nan 0.000 0.435 165 V N -1.060 118.858 119.914 0.008 0.000 2.295 165 V HA -0.303 3.818 4.120 0.001 0.000 0.246 165 V C 2.454 178.563 176.094 0.024 0.000 1.049 165 V CA 2.291 64.599 62.300 0.014 0.000 1.024 165 V CB -0.930 30.898 31.823 0.009 0.000 0.648 165 V HN 0.511 nan 8.190 nan 0.000 0.447 166 T N 0.246 114.815 114.554 0.024 0.000 2.746 166 T HA -0.173 4.177 4.350 0.001 0.000 0.267 166 T C 1.860 176.594 174.700 0.056 0.000 1.039 166 T CA 1.734 63.853 62.100 0.033 0.000 1.142 166 T CB -0.319 68.564 68.868 0.026 0.000 0.866 166 T HN 0.257 nan 8.240 nan 0.000 0.444 167 L N 1.714 122.970 121.223 0.055 0.000 1.970 167 L HA -0.123 4.217 4.340 0.001 0.000 0.212 167 L C 1.941 178.874 176.870 0.104 0.000 1.071 167 L CA 1.950 56.838 54.840 0.080 0.000 0.751 167 L CB -0.794 41.289 42.059 0.040 0.000 0.889 167 L HN 0.210 nan 8.230 nan 0.000 0.432 168 N N -0.797 117.946 118.700 0.072 0.000 2.166 168 N HA -0.109 4.631 4.740 0.001 0.000 0.186 168 N C 1.679 177.243 175.510 0.090 0.000 1.019 168 N CA 1.360 54.458 53.050 0.080 0.000 0.856 168 N CB -0.298 38.217 38.487 0.047 0.000 0.993 168 N HN 0.518 nan 8.380 nan 0.000 0.426 169 A N 0.245 123.108 122.820 0.071 0.000 1.975 169 A HA 0.039 4.359 4.320 0.001 0.000 0.215 169 A C 1.748 179.378 177.584 0.077 0.000 1.170 169 A CA 0.994 53.069 52.037 0.064 0.000 0.656 169 A CB 0.075 19.100 19.000 0.041 0.000 0.821 169 A HN 0.219 nan 8.150 nan 0.000 0.449 170 E N -1.241 119.011 120.200 0.085 0.000 2.378 170 E HA 0.079 4.429 4.350 0.001 0.000 0.200 170 E C 1.833 178.529 176.600 0.160 0.000 0.882 170 E CA 0.564 57.013 56.400 0.082 0.000 1.061 170 E CB 0.124 29.837 29.700 0.022 0.000 1.049 170 E HN 0.229 nan 8.360 nan 0.000 0.494 171 V N 2.003 122.038 119.914 0.201 0.000 2.255 171 V HA -0.218 3.903 4.120 0.001 0.000 0.243 171 V C 2.337 178.696 176.094 0.441 0.000 1.038 171 V CA 1.526 64.038 62.300 0.353 0.000 1.008 171 V CB -0.400 31.619 31.823 0.327 0.000 0.645 171 V HN 0.203 nan 8.190 nan 0.000 0.449 172 I N 0.374 121.172 120.570 0.380 0.000 2.099 172 I HA -0.174 3.996 4.170 0.001 0.000 0.239 172 I C -0.133 176.087 176.117 0.171 0.000 1.066 172 I CA 1.900 63.434 61.300 0.390 0.000 1.324 172 I CB -1.510 36.699 38.000 0.348 0.000 1.037 172 I HN 0.357 nan 8.210 nan 0.000 0.401 173 P HA -0.202 nan 4.420 nan 0.000 0.217 173 P C 1.692 179.044 177.300 0.087 0.000 1.150 173 P CA 1.474 64.677 63.100 0.172 0.000 0.832 173 P CB -0.153 31.655 31.700 0.180 0.000 0.787 174 F N -0.778 119.151 119.950 -0.034 0.000 2.075 174 F HA -0.204 4.324 4.527 0.001 0.000 0.297 174 F C 2.205 177.833 175.800 -0.288 0.000 1.113 174 F CA 1.535 59.454 58.000 -0.136 0.000 1.218 174 F CB -1.050 37.870 39.000 -0.134 0.000 0.984 174 F HN -0.183 nan 8.300 nan 0.000 0.472 175 Y N 0.285 120.317 120.300 -0.447 0.000 2.145 175 Y HA -0.194 4.356 4.550 0.001 0.000 0.286 175 Y C 2.392 177.827 175.900 -0.776 0.000 1.145 175 Y CA 1.864 59.499 58.100 -0.775 0.000 1.148 175 Y CB -0.619 37.116 38.460 -1.209 0.000 0.981 175 Y HN 0.045 nan 8.280 nan 0.000 0.507 176 L N -0.456 120.402 121.223 -0.608 0.000 2.093 176 L HA -0.169 4.172 4.340 0.001 0.000 0.208 176 L C 2.551 178.999 176.870 -0.703 0.000 1.085 176 L CA 1.221 55.611 54.840 -0.750 0.000 0.755 176 L CB -0.447 40.985 42.059 -1.046 0.000 0.904 176 L HN 0.230 nan 8.230 nan 0.000 0.435 177 E N 0.704 120.652 120.200 -0.420 0.000 2.077 177 E HA -0.220 4.131 4.350 0.001 0.000 0.193 177 E C 2.053 178.490 176.600 -0.272 0.000 0.989 177 E CA 1.166 57.457 56.400 -0.183 0.000 0.800 177 E CB 0.191 29.862 29.700 -0.048 0.000 0.746 177 E HN 0.300 nan 8.360 nan 0.000 0.452 178 K N 0.456 120.593 120.400 -0.438 0.000 2.026 178 K HA -0.105 4.216 4.320 0.001 0.000 0.208 178 K C 2.454 178.856 176.600 -0.330 0.000 1.048 178 K CA 0.774 56.803 56.287 -0.430 0.000 0.929 178 K CB -0.549 31.569 32.500 -0.637 0.000 0.713 178 K HN 0.246 nan 8.250 nan 0.000 0.439 179 L N 0.682 121.689 121.223 -0.360 0.000 2.056 179 L HA -0.180 4.161 4.340 0.001 0.000 0.207 179 L C 2.571 179.275 176.870 -0.277 0.000 1.078 179 L CA 1.148 55.788 54.840 -0.333 0.000 0.749 179 L CB -0.393 41.431 42.059 -0.393 0.000 0.901 179 L HN 0.182 nan 8.230 nan 0.000 0.433 180 E N 0.218 120.274 120.200 -0.240 0.000 2.058 180 E HA -0.304 4.046 4.350 0.001 0.000 0.194 180 E C 2.150 178.695 176.600 -0.092 0.000 0.997 180 E CA 1.468 57.802 56.400 -0.109 0.000 0.801 180 E CB -0.036 29.691 29.700 0.045 0.000 0.746 180 E HN 0.254 nan 8.360 nan 0.000 0.450 181 Q N -0.201 119.533 119.800 -0.110 0.000 2.084 181 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 181 Q C 2.092 178.030 176.000 -0.103 0.000 0.978 181 Q CA 2.351 58.098 55.803 -0.093 0.000 0.844 181 Q CB -0.744 27.933 28.738 -0.102 0.000 0.898 181 Q HN 0.345 nan 8.270 nan 0.000 0.426 182 T N -0.315 114.155 114.554 -0.141 0.000 2.665 182 T HA -0.155 4.195 4.350 0.001 0.000 0.268 182 T C 1.756 176.387 174.700 -0.116 0.000 1.035 182 T CA 1.627 63.645 62.100 -0.137 0.000 1.151 182 T CB -0.471 68.290 68.868 -0.179 0.000 0.862 182 T HN 0.116 nan 8.240 nan 0.000 0.438 183 V N 1.314 121.149 119.914 -0.132 0.000 2.343 183 V HA -0.195 3.925 4.120 0.001 0.000 0.247 183 V C 2.431 178.480 176.094 -0.074 0.000 1.051 183 V CA 1.676 63.910 62.300 -0.111 0.000 1.036 183 V CB -0.492 31.253 31.823 -0.129 0.000 0.654 183 V HN 0.484 nan 8.190 nan 0.000 0.451 184 K N -0.160 120.202 120.400 -0.062 0.000 2.057 184 K HA -0.189 4.132 4.320 0.001 0.000 0.207 184 K C 1.814 178.394 176.600 -0.034 0.000 1.049 184 K CA 1.702 57.964 56.287 -0.041 0.000 0.931 184 K CB -0.296 32.184 32.500 -0.033 0.000 0.714 184 K HN 0.428 nan 8.250 nan 0.000 0.440 185 D N 0.434 120.809 120.400 -0.041 0.000 2.310 185 D HA -0.080 4.561 4.640 0.001 0.000 0.212 185 D C 0.448 176.737 176.300 -0.019 0.000 0.965 185 D CA 1.031 55.012 54.000 -0.031 0.000 0.879 185 D CB -0.104 40.671 40.800 -0.041 0.000 0.921 185 D HN 0.185 nan 8.370 nan 0.000 0.510 186 N N 0.538 119.227 118.700 -0.018 0.000 2.275 186 N HA 0.031 4.771 4.740 0.001 0.000 0.236 186 N C -0.958 174.581 175.510 0.048 0.000 1.154 186 N CA -0.176 52.882 53.050 0.012 0.000 0.866 186 N CB 0.711 39.204 38.487 0.010 0.000 1.093 186 N HN -0.193 nan 8.380 nan 0.000 0.515 187 D N 0.469 120.879 120.400 0.017 0.000 2.689 187 D HA -0.169 4.472 4.640 0.001 0.000 0.237 187 D C 0.951 177.228 176.300 -0.038 0.000 1.148 187 D CA 1.598 55.607 54.000 0.015 0.000 0.656 187 D CB -1.387 39.446 40.800 0.054 0.000 1.050 187 D HN 0.578 nan 8.370 nan 0.000 0.426 188 G N -0.421 108.307 108.800 -0.120 0.000 2.130 188 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 188 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 188 G C 0.017 174.562 174.900 -0.593 0.000 0.999 188 G CA 0.219 45.145 45.100 -0.289 0.000 0.686 188 G HN 0.663 nan 8.290 nan 0.000 0.515 189 H N -1.549 117.496 119.070 -0.041 0.000 2.928 189 H HA 0.458 5.014 4.556 0.001 0.000 0.371 189 H C 1.032 176.296 175.328 -0.106 0.000 1.186 189 H CA -0.570 55.443 56.048 -0.059 0.000 1.134 189 H CB 1.562 31.297 29.762 -0.046 0.000 1.824 189 H HN -0.004 nan 8.280 nan 0.000 0.554 190 L N 0.394 121.614 121.223 -0.006 0.000 2.341 190 L HA 0.252 4.592 4.340 0.001 0.000 0.214 190 L C 0.709 177.502 176.870 -0.128 0.000 1.115 190 L CA 0.655 55.417 54.840 -0.130 0.000 0.820 190 L CB 0.269 42.203 42.059 -0.208 0.000 0.944 190 L HN 0.531 nan 8.230 nan 0.000 0.452 191 A N -1.183 121.582 122.820 -0.091 0.000 2.604 191 A HA 0.532 4.852 4.320 0.001 0.000 0.295 191 A C 0.211 177.741 177.584 -0.091 0.000 1.067 191 A CA -0.576 51.388 52.037 -0.122 0.000 0.683 191 A CB 1.142 20.027 19.000 -0.193 0.000 1.281 191 A HN 0.119 nan 8.150 nan 0.000 0.407 192 L N 0.295 121.468 121.223 -0.084 0.000 4.367 192 L HA -0.311 4.029 4.340 0.001 0.000 0.424 192 L C 1.420 178.264 176.870 -0.044 0.000 1.152 192 L CA 0.801 55.604 54.840 -0.060 0.000 0.974 192 L CB -1.889 40.128 42.059 -0.070 0.000 2.012 192 L HN 2.377 nan 8.230 nan 0.000 0.922 193 G N 0.630 109.420 108.800 -0.017 0.000 2.296 193 G HA2 -0.332 3.629 3.960 0.001 0.000 0.282 193 G HA3 -0.332 3.629 3.960 0.001 0.000 0.282 193 G C 0.258 175.135 174.900 -0.038 0.000 1.014 193 G CA 1.429 46.545 45.100 0.027 0.000 0.812 193 G HN 0.852 nan 8.290 nan 0.000 0.508 194 K N -2.066 118.179 120.400 -0.259 0.000 2.578 194 K HA 0.678 4.998 4.320 0.001 0.000 0.287 194 K C -0.580 175.467 176.600 -0.923 0.000 1.010 194 K CA -1.443 54.464 56.287 -0.633 0.000 0.889 194 K CB 1.032 33.373 32.500 -0.264 0.000 1.514 194 K HN 0.449 nan 8.250 nan 0.000 0.424 195 L N 2.281 123.000 121.223 -0.840 0.000 2.559 195 L HA 0.186 4.527 4.340 0.001 0.000 0.274 195 L C -0.391 176.383 176.870 -0.160 0.000 1.205 195 L CA 1.508 56.154 54.840 -0.324 0.000 0.907 195 L CB 0.265 42.283 42.059 -0.068 0.000 1.153 195 L HN 0.900 nan 8.230 nan 0.000 0.490 196 T N 1.346 115.846 114.554 -0.090 0.000 2.778 196 T HA 0.296 4.647 4.350 0.001 0.000 0.293 196 T C 0.708 175.400 174.700 -0.013 0.000 1.144 196 T CA -0.239 61.828 62.100 -0.054 0.000 1.010 196 T CB 0.542 69.344 68.868 -0.109 0.000 1.325 196 T HN 0.727 nan 8.240 nan 0.000 0.515 197 W N 0.401 121.631 121.300 -0.117 0.000 2.611 197 W HA 0.190 4.851 4.660 0.001 0.000 0.251 197 W C 1.492 178.017 176.519 0.009 0.000 1.265 197 W CA 0.632 57.921 57.345 -0.094 0.000 1.295 197 W CB -1.630 27.761 29.460 -0.116 0.000 1.129 197 W HN 0.817 nan 8.180 nan 0.000 0.630 198 A N 1.895 124.407 122.820 -0.514 0.000 1.933 198 A HA -0.230 4.091 4.320 0.001 0.000 0.218 198 A C 1.821 179.379 177.584 -0.042 0.000 1.175 198 A CA 2.091 53.876 52.037 -0.421 0.000 0.628 198 A CB -0.840 17.882 19.000 -0.463 0.000 0.814 198 A HN 0.169 nan 8.150 nan 0.000 0.444 199 D N -0.201 120.207 120.400 0.013 0.000 2.117 199 D HA -0.092 4.548 4.640 0.001 0.000 0.198 199 D C 2.091 178.515 176.300 0.206 0.000 0.982 199 D CA 1.516 55.598 54.000 0.136 0.000 0.828 199 D CB -0.445 40.452 40.800 0.161 0.000 0.967 199 D HN 0.254 nan 8.370 nan 0.000 0.464 200 V N 0.612 120.628 119.914 0.171 0.000 2.358 200 V HA -0.245 3.876 4.120 0.001 0.000 0.246 200 V C 2.226 178.444 176.094 0.206 0.000 1.047 200 V CA 1.182 63.609 62.300 0.211 0.000 1.035 200 V CB -0.680 31.217 31.823 0.124 0.000 0.658 200 V HN 0.134 nan 8.190 nan 0.000 0.452 201 Y N 0.092 120.471 120.300 0.132 0.000 2.128 201 Y HA -0.302 4.248 4.550 0.001 0.000 0.284 201 Y C 2.294 178.243 175.900 0.082 0.000 1.154 201 Y CA 2.094 60.255 58.100 0.101 0.000 1.149 201 Y CB -0.404 38.128 38.460 0.120 0.000 0.976 201 Y HN 0.252 nan 8.280 nan 0.000 0.505 202 F N 0.313 120.323 119.950 0.100 0.000 2.134 202 F HA -0.157 4.371 4.527 0.001 0.000 0.299 202 F C 2.315 178.100 175.800 -0.025 0.000 1.097 202 F CA 1.486 59.517 58.000 0.053 0.000 1.264 202 F CB -0.850 38.191 39.000 0.067 0.000 1.001 202 F HN 0.075 nan 8.300 nan 0.000 0.479 203 A N -0.093 122.744 122.820 0.029 0.000 1.969 203 A HA -0.010 4.310 4.320 0.001 0.000 0.218 203 A C 2.412 179.857 177.584 -0.232 0.000 1.169 203 A CA 1.500 53.535 52.037 -0.003 0.000 0.635 203 A CB -1.684 17.479 19.000 0.273 0.000 0.810 203 A HN 0.479 nan 8.150 nan 0.000 0.445 204 G N -1.190 107.311 108.800 -0.498 0.000 2.572 204 G HA2 0.092 4.053 3.960 0.001 0.000 0.216 204 G HA3 0.092 4.053 3.960 0.001 0.000 0.216 204 G C 1.188 175.712 174.900 -0.628 0.000 1.133 204 G CA 1.015 45.527 45.100 -0.980 0.000 0.791 204 G HN 0.421 nan 8.290 nan 0.000 0.538 205 I N 1.146 121.401 120.570 -0.525 0.000 4.070 205 I HA 0.092 4.262 4.170 0.001 0.000 0.328 205 I C 2.673 178.655 176.117 -0.226 0.000 1.298 205 I CA 1.069 62.157 61.300 -0.353 0.000 1.173 205 I CB 0.112 37.893 38.000 -0.364 0.000 1.051 205 I HN 0.142 nan 8.210 nan 0.000 0.409 206 T N -2.409 111.940 114.554 -0.342 0.000 2.821 206 T HA -0.130 4.221 4.350 0.001 0.000 0.267 206 T C 1.626 176.246 174.700 -0.133 0.000 1.046 206 T CA 1.413 63.319 62.100 -0.323 0.000 1.139 206 T CB -0.440 68.148 68.868 -0.468 0.000 0.871 206 T HN 0.180 nan 8.240 nan 0.000 0.454 207 D N 0.290 120.644 120.400 -0.076 0.000 2.144 207 D HA -0.075 4.566 4.640 0.001 0.000 0.199 207 D C 1.663 178.029 176.300 0.109 0.000 0.984 207 D CA 0.958 54.968 54.000 0.017 0.000 0.834 207 D CB -0.423 40.392 40.800 0.025 0.000 0.955 207 D HN 0.442 nan 8.370 nan 0.000 0.465 208 Y N 1.028 121.302 120.300 -0.044 0.000 2.200 208 Y HA -0.079 4.471 4.550 0.001 0.000 0.290 208 Y C 2.297 178.216 175.900 0.032 0.000 1.137 208 Y CA 1.170 59.282 58.100 0.020 0.000 1.163 208 Y CB -0.423 38.032 38.460 -0.007 0.000 0.988 208 Y HN -0.129 nan 8.280 nan 0.000 0.518 209 M N -0.111 119.408 119.600 -0.136 0.000 2.117 209 M HA -0.252 4.228 4.480 0.001 0.000 0.262 209 M C 1.809 177.992 176.300 -0.194 0.000 1.065 209 M CA 1.731 56.863 55.300 -0.279 0.000 1.114 209 M CB -0.470 31.979 32.600 -0.251 0.000 1.361 209 M HN 0.217 nan 8.290 nan 0.000 0.408 210 N N 0.086 118.736 118.700 -0.084 0.000 2.069 210 N HA -0.204 4.536 4.740 0.001 0.000 0.191 210 N C 1.544 177.029 175.510 -0.042 0.000 1.031 210 N CA 1.398 54.422 53.050 -0.042 0.000 0.852 210 N CB -0.701 37.788 38.487 0.003 0.000 1.018 210 N HN 0.423 nan 8.380 nan 0.000 0.423 211 Y N 1.163 121.407 120.300 -0.094 0.000 2.165 211 Y HA -0.117 4.434 4.550 0.001 0.000 0.286 211 Y C 2.249 178.044 175.900 -0.175 0.000 1.155 211 Y CA 1.643 59.695 58.100 -0.080 0.000 1.164 211 Y CB -0.256 38.215 38.460 0.017 0.000 0.978 211 Y HN 0.009 nan 8.280 nan 0.000 0.513 212 M N -0.481 118.918 119.600 -0.334 0.000 2.296 212 M HA -0.096 4.385 4.480 0.001 0.000 0.265 212 M C 1.798 177.837 176.300 -0.435 0.000 1.064 212 M CA 1.635 56.622 55.300 -0.521 0.000 1.109 212 M CB -0.204 32.066 32.600 -0.551 0.000 1.396 212 M HN 0.370 nan 8.290 nan 0.000 0.430 213 V N -3.534 116.194 119.914 -0.311 0.000 3.660 213 V HA 0.169 4.290 4.120 0.001 0.000 0.276 213 V C 0.620 176.601 176.094 -0.188 0.000 1.317 213 V CA -0.039 62.131 62.300 -0.217 0.000 1.097 213 V CB -0.523 31.217 31.823 -0.139 0.000 0.863 213 V HN 0.491 nan 8.190 nan 0.000 0.438 214 K N 0.924 121.187 120.400 -0.228 0.000 3.192 214 K HA -0.213 4.108 4.320 0.001 0.000 0.278 214 K C 0.247 176.792 176.600 -0.092 0.000 1.164 214 K CA 1.226 57.404 56.287 -0.182 0.000 0.816 214 K CB -1.362 31.023 32.500 -0.191 0.000 1.256 214 K HN 0.965 nan 8.250 nan 0.000 0.497 215 R N -1.108 119.353 120.500 -0.064 0.000 2.733 215 R HA 0.335 4.676 4.340 0.001 0.000 0.272 215 R C -1.672 174.629 176.300 0.002 0.000 1.029 215 R CA -1.170 54.917 56.100 -0.021 0.000 0.888 215 R CB 0.866 31.160 30.300 -0.010 0.000 1.251 215 R HN -0.098 nan 8.270 nan 0.000 0.464 216 D N 1.617 122.030 120.400 0.022 0.000 2.359 216 D HA 0.119 4.760 4.640 0.001 0.000 0.250 216 D C 0.920 177.266 176.300 0.077 0.000 1.264 216 D CA -0.166 53.860 54.000 0.042 0.000 0.911 216 D CB 0.706 41.531 40.800 0.042 0.000 1.056 216 D HN 0.578 nan 8.370 nan 0.000 0.499 217 L N 3.244 124.522 121.223 0.092 0.000 2.191 217 L HA -0.130 4.211 4.340 0.001 0.000 0.212 217 L C 2.035 179.070 176.870 0.276 0.000 1.103 217 L CA 0.716 55.658 54.840 0.169 0.000 0.769 217 L CB -0.055 42.101 42.059 0.162 0.000 0.908 217 L HN 0.486 nan 8.230 nan 0.000 0.438 218 L N -1.114 120.245 121.223 0.227 0.000 2.567 218 L HA -0.014 4.327 4.340 0.001 0.000 0.225 218 L C 2.366 179.374 176.870 0.230 0.000 1.119 218 L CA -0.065 54.958 54.840 0.305 0.000 0.871 218 L CB -0.379 41.811 42.059 0.218 0.000 1.036 218 L HN 0.244 nan 8.230 nan 0.000 0.459 219 E N 1.918 122.198 120.200 0.134 0.000 2.086 219 E HA -0.220 4.131 4.350 0.001 0.000 0.200 219 E C -0.559 176.015 176.600 -0.043 0.000 1.012 219 E CA 1.783 58.210 56.400 0.045 0.000 0.812 219 E CB -0.892 28.823 29.700 0.026 0.000 0.743 219 E HN 0.361 nan 8.360 nan 0.000 0.453 220 P HA -0.037 nan 4.420 nan 0.000 0.242 220 P C -0.626 176.256 177.300 -0.698 0.000 1.197 220 P CA 0.761 63.560 63.100 -0.502 0.000 0.765 220 P CB -0.257 30.976 31.700 -0.777 0.000 0.936 221 Y N -1.585 118.736 120.300 0.035 0.000 2.748 221 Y HA 0.311 4.861 4.550 0.001 0.000 0.359 221 Y C -1.731 174.189 175.900 0.033 0.000 1.030 221 Y CA -2.414 55.704 58.100 0.030 0.000 1.169 221 Y CB 0.951 39.438 38.460 0.045 0.000 1.127 221 Y HN -0.020 nan 8.280 nan 0.000 0.644 222 P HA -0.234 nan 4.420 nan 0.000 0.218 222 P C 1.469 178.811 177.300 0.070 0.000 1.148 222 P CA 1.954 65.092 63.100 0.064 0.000 0.822 222 P CB 0.452 32.165 31.700 0.023 0.000 0.784 223 A N -0.798 122.063 122.820 0.069 0.000 1.897 223 A HA -0.116 4.205 4.320 0.001 0.000 0.215 223 A C 2.177 179.787 177.584 0.042 0.000 1.181 223 A CA 1.203 53.259 52.037 0.032 0.000 0.620 223 A CB -1.533 17.471 19.000 0.006 0.000 0.821 223 A HN 0.108 nan 8.150 nan 0.000 0.443 224 L N -1.296 119.983 121.223 0.093 0.000 2.056 224 L HA -0.153 4.187 4.340 0.001 0.000 0.207 224 L C 2.748 179.760 176.870 0.237 0.000 1.078 224 L CA 1.524 56.455 54.840 0.152 0.000 0.749 224 L CB -0.394 41.786 42.059 0.202 0.000 0.901 224 L HN 0.304 nan 8.230 nan 0.000 0.433 225 R N 0.650 121.264 120.500 0.191 0.000 2.091 225 R HA -0.124 4.217 4.340 0.001 0.000 0.238 225 R C 2.191 178.558 176.300 0.112 0.000 1.136 225 R CA 1.553 57.742 56.100 0.149 0.000 0.959 225 R CB -1.059 29.308 30.300 0.112 0.000 0.856 225 R HN 0.339 nan 8.270 nan 0.000 0.437 226 G N -0.750 108.097 108.800 0.079 0.000 2.440 226 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 226 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 226 G C 1.432 176.357 174.900 0.041 0.000 1.154 226 G CA 1.009 46.134 45.100 0.042 0.000 0.767 226 G HN 0.248 nan 8.290 nan 0.000 0.552 227 V N 0.448 120.396 119.914 0.057 0.000 2.295 227 V HA -0.176 3.944 4.120 0.001 0.000 0.246 227 V C 3.043 179.228 176.094 0.153 0.000 1.049 227 V CA 1.610 63.953 62.300 0.072 0.000 1.024 227 V CB -0.420 31.452 31.823 0.081 0.000 0.648 227 V HN 0.258 nan 8.190 nan 0.000 0.447 228 V N 0.174 120.210 119.914 0.203 0.000 2.295 228 V HA -0.252 3.869 4.120 0.001 0.000 0.246 228 V C 2.288 178.464 176.094 0.137 0.000 1.049 228 V CA 2.191 64.600 62.300 0.181 0.000 1.024 228 V CB -0.773 31.128 31.823 0.131 0.000 0.648 228 V HN 0.538 nan 8.190 nan 0.000 0.447 229 D N 0.556 121.020 120.400 0.106 0.000 2.123 229 D HA -0.148 4.493 4.640 0.001 0.000 0.196 229 D C 2.196 178.543 176.300 0.078 0.000 0.992 229 D CA 1.732 55.781 54.000 0.081 0.000 0.833 229 D CB -0.362 40.475 40.800 0.062 0.000 0.954 229 D HN 0.454 nan 8.370 nan 0.000 0.455 230 A N 0.400 123.267 122.820 0.078 0.000 1.930 230 A HA -0.101 4.219 4.320 0.001 0.000 0.217 230 A C 2.515 180.162 177.584 0.105 0.000 1.175 230 A CA 1.040 53.124 52.037 0.077 0.000 0.627 230 A CB -0.627 18.409 19.000 0.059 0.000 0.815 230 A HN 0.143 nan 8.150 nan 0.000 0.443 231 V N 1.019 121.012 119.914 0.132 0.000 2.295 231 V HA -0.241 3.879 4.120 0.001 0.000 0.246 231 V C 2.159 178.312 176.094 0.100 0.000 1.049 231 V CA 2.129 64.519 62.300 0.150 0.000 1.024 231 V CB -0.977 30.971 31.823 0.208 0.000 0.648 231 V HN 0.532 nan 8.190 nan 0.000 0.447 232 N N 0.493 119.253 118.700 0.101 0.000 2.364 232 N HA -0.074 4.667 4.740 0.001 0.000 0.183 232 N C 1.606 177.134 175.510 0.029 0.000 1.022 232 N CA 1.410 54.491 53.050 0.053 0.000 0.883 232 N CB -0.330 38.212 38.487 0.092 0.000 0.965 232 N HN 0.527 nan 8.380 nan 0.000 0.438 233 A N 0.286 123.134 122.820 0.046 0.000 2.132 233 A HA 0.154 4.474 4.320 0.001 0.000 0.213 233 A C 0.800 178.405 177.584 0.034 0.000 1.154 233 A CA -0.160 51.899 52.037 0.037 0.000 0.753 233 A CB -0.203 18.822 19.000 0.041 0.000 0.826 233 A HN 0.163 nan 8.150 nan 0.000 0.469 234 L N 0.724 121.975 121.223 0.046 0.000 2.540 234 L HA -0.046 4.294 4.340 0.001 0.000 0.276 234 L C 1.646 178.525 176.870 0.015 0.000 1.212 234 L CA -0.036 54.830 54.840 0.044 0.000 0.893 234 L CB 0.292 42.405 42.059 0.090 0.000 1.138 234 L HN 0.563 nan 8.230 nan 0.000 0.491 235 E N 4.855 125.056 120.200 0.001 0.000 2.065 235 E HA -0.215 4.135 4.350 0.001 0.000 0.201 235 E C -0.771 175.830 176.600 0.001 0.000 1.016 235 E CA 1.733 58.131 56.400 -0.003 0.000 0.818 235 E CB -0.427 29.266 29.700 -0.011 0.000 0.749 235 E HN 0.615 nan 8.360 nan 0.000 0.453 236 P HA -0.092 nan 4.420 nan 0.000 0.219 236 P C 1.358 178.686 177.300 0.045 0.000 1.150 236 P CA 1.150 64.256 63.100 0.010 0.000 0.814 236 P CB -0.076 31.603 31.700 -0.035 0.000 0.787 237 I N -0.098 120.474 120.570 0.004 0.000 2.353 237 I HA -0.168 4.002 4.170 0.001 0.000 0.248 237 I C 2.658 178.759 176.117 -0.026 0.000 1.119 237 I CA 1.225 62.486 61.300 -0.065 0.000 1.417 237 I CB -0.426 37.442 38.000 -0.220 0.000 1.078 237 I HN -0.091 nan 8.210 nan 0.000 0.421 238 K N 1.448 121.842 120.400 -0.011 0.000 2.063 238 K HA -0.224 4.096 4.320 0.001 0.000 0.208 238 K C 2.195 178.801 176.600 0.010 0.000 1.048 238 K CA 1.675 57.960 56.287 -0.003 0.000 0.928 238 K CB -0.128 32.374 32.500 0.003 0.000 0.713 238 K HN 0.299 nan 8.250 nan 0.000 0.442 239 A N 1.428 124.272 122.820 0.040 0.000 1.902 239 A HA -0.201 4.120 4.320 0.001 0.000 0.217 239 A C 2.018 179.658 177.584 0.093 0.000 1.181 239 A CA 1.321 53.391 52.037 0.054 0.000 0.623 239 A CB -1.135 17.905 19.000 0.067 0.000 0.818 239 A HN 0.780 nan 8.150 nan 0.000 0.443 240 W N 0.696 121.981 121.300 -0.026 0.000 2.355 240 W HA -0.190 4.470 4.660 0.001 0.000 0.309 240 W C 1.651 178.179 176.519 0.015 0.000 1.206 240 W CA 1.752 59.098 57.345 0.002 0.000 1.284 240 W CB -0.277 29.186 29.460 0.005 0.000 1.145 240 W HN 0.327 nan 8.180 nan 0.000 0.502 241 I N 1.124 121.550 120.570 -0.240 0.000 2.264 241 I HA -0.315 3.856 4.170 0.001 0.000 0.248 241 I C 2.268 178.217 176.117 -0.279 0.000 1.111 241 I CA 1.735 62.858 61.300 -0.294 0.000 1.382 241 I CB -0.541 37.413 38.000 -0.076 0.000 1.060 241 I HN 0.006 nan 8.210 nan 0.000 0.418 242 E N 0.725 120.815 120.200 -0.183 0.000 2.107 242 E HA -0.229 4.122 4.350 0.001 0.000 0.191 242 E C 2.125 178.614 176.600 -0.185 0.000 0.982 242 E CA 1.054 57.371 56.400 -0.139 0.000 0.809 242 E CB 0.046 29.703 29.700 -0.072 0.000 0.756 242 E HN 0.468 nan 8.360 nan 0.000 0.459 243 K N 1.639 121.899 120.400 -0.235 0.000 2.314 243 K HA -0.019 4.301 4.320 0.001 0.000 0.198 243 K C 0.832 177.205 176.600 -0.379 0.000 1.045 243 K CA -0.047 56.109 56.287 -0.219 0.000 0.988 243 K CB -0.023 32.429 32.500 -0.079 0.000 0.783 243 K HN -0.071 nan 8.250 nan 0.000 0.484 244 R N 1.650 121.690 120.500 -0.766 0.000 2.679 244 R HA 0.150 4.491 4.340 0.001 0.000 0.268 244 R C -2.330 173.749 176.300 -0.367 0.000 1.044 244 R CA -1.449 54.110 56.100 -0.901 0.000 1.105 244 R CB -0.766 28.698 30.300 -1.393 0.000 0.989 244 R HN -0.080 nan 8.270 nan 0.000 0.447 245 P HA -0.047 nan 4.420 nan 0.000 0.262 245 P C -0.767 176.481 177.300 -0.087 0.000 1.182 245 P CA -0.128 62.919 63.100 -0.089 0.000 0.761 245 P CB 0.564 32.255 31.700 -0.014 0.000 0.795 246 V N 4.386 124.257 119.914 -0.071 0.000 2.439 246 V HA 0.306 4.427 4.120 0.001 0.000 0.271 246 V C 0.799 176.873 176.094 -0.033 0.000 1.040 246 V CA 0.330 62.597 62.300 -0.055 0.000 1.002 246 V CB 0.187 31.982 31.823 -0.047 0.000 1.000 246 V HN 0.765 nan 8.190 nan 0.000 0.477 247 T N 0.134 114.670 114.554 -0.030 0.000 2.896 247 T HA 0.410 4.761 4.350 0.001 0.000 0.297 247 T C 0.605 175.280 174.700 -0.041 0.000 1.108 247 T CA -0.641 61.440 62.100 -0.031 0.000 1.004 247 T CB 2.164 71.014 68.868 -0.028 0.000 1.159 247 T HN 0.544 nan 8.240 nan 0.000 0.499 248 E N 0.277 120.444 120.200 -0.055 0.000 2.077 248 E HA 0.005 4.356 4.350 0.001 0.000 0.193 248 E C 0.502 176.974 176.600 -0.214 0.000 0.989 248 E CA 0.993 57.353 56.400 -0.066 0.000 0.800 248 E CB 0.156 29.838 29.700 -0.031 0.000 0.746 248 E HN 0.554 nan 8.360 nan 0.000 0.452 249 V N 0.000 119.728 119.914 -0.310 0.000 2.409 249 V HA 0.000 4.120 4.120 0.001 0.000 0.244 249 V CA 0.000 62.040 62.300 -0.434 0.000 1.235 249 V CB 0.000 31.531 31.823 -0.487 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556