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 1omz_1_A DATA FIRST_RESID 63 DATA SEQUENCE ALDSFTLIMQ TYNRTDLLLR LLNHYQAVPS LHKVIVVWNN VGEKGPEELW DATA SEQUENCE NSLGPHPIPV IFKPQTANKM RNRLQVFPEV ETNAVLMVDD DTLISAQDLV DATA SEQUENCE FAFSIWQQFP DQIIGFVPRK HVSTSSGIYS YGGFELQTPG PGNGDQYSMV DATA SEQUENCE LIGASFFNSK YLELFQKQPA AVHALIDETQ NcDDIAMNFL VTRHTGKPSG DATA SEQUENCE IFVKPINMVN LEXXXXXXXX XXXXAEHFLQ RSYcINKLVN IYDGMPLKYS DATA SEQUENCE NIMISQFGFP YANHK 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.530 177.584 -0.090 0.000 1.274 63 A CA 0.000 51.904 52.037 -0.222 0.000 0.836 63 A CB 0.000 18.835 19.000 -0.274 0.000 0.831 64 L N 0.386 121.617 121.223 0.012 0.000 2.371 64 L HA 0.632 4.972 4.340 -0.001 0.000 0.272 64 L C 0.717 177.656 176.870 0.114 0.000 1.124 64 L CA 0.547 55.423 54.840 0.059 0.000 0.816 64 L CB -0.596 41.495 42.059 0.054 0.000 1.129 64 L HN 0.442 nan 8.230 nan 0.000 0.448 65 D N 0.678 121.192 120.400 0.190 0.000 2.911 65 D HA -0.137 4.503 4.640 -0.001 0.000 0.227 65 D C 0.345 176.890 176.300 0.408 0.000 1.164 65 D CA 1.492 55.674 54.000 0.305 0.000 0.782 65 D CB -1.144 39.772 40.800 0.193 0.000 1.094 65 D HN 0.750 nan 8.370 nan 0.000 0.425 66 S N -0.939 114.917 115.700 0.260 0.000 2.632 66 S HA 0.834 5.304 4.470 -0.001 0.000 0.289 66 S C -0.340 174.174 174.600 -0.142 0.000 1.115 66 S CA -0.994 57.173 58.200 -0.055 0.000 0.889 66 S CB 2.086 65.235 63.200 -0.085 0.000 1.116 66 S HN 0.257 nan 8.310 nan 0.000 0.486 67 F N -0.888 118.839 119.950 -0.371 0.000 2.611 67 F HA 0.856 5.383 4.527 -0.000 0.000 0.324 67 F C -0.435 175.238 175.800 -0.211 0.000 1.061 67 F CA -0.817 56.968 58.000 -0.358 0.000 0.954 67 F CB 0.784 39.466 39.000 -0.529 0.000 1.301 67 F HN 0.322 nan 8.300 nan 0.000 0.482 68 T N 3.169 117.753 114.554 0.050 0.000 2.807 68 T HA 0.504 4.853 4.350 -0.001 0.000 0.279 68 T C -1.095 173.587 174.700 -0.030 0.000 0.993 68 T CA -0.412 61.678 62.100 -0.018 0.000 0.970 68 T CB 1.445 70.278 68.868 -0.059 0.000 0.950 68 T HN 0.750 nan 8.240 nan 0.000 0.441 69 L N 4.925 126.111 121.223 -0.063 0.000 2.281 69 L HA 0.566 4.906 4.340 -0.001 0.000 0.285 69 L C -0.939 175.786 176.870 -0.241 0.000 1.074 69 L CA -0.131 54.604 54.840 -0.176 0.000 0.817 69 L CB -0.035 41.908 42.059 -0.193 0.000 1.168 69 L HN 0.612 nan 8.230 nan 0.000 0.434 70 I N 6.751 127.167 120.570 -0.258 0.000 2.359 70 I HA 0.362 4.532 4.170 -0.001 0.000 0.284 70 I C -0.403 175.587 176.117 -0.213 0.000 1.018 70 I CA -0.208 60.951 61.300 -0.234 0.000 1.173 70 I CB 1.360 39.271 38.000 -0.149 0.000 1.326 70 I HN 0.673 nan 8.210 nan 0.000 0.462 71 M N 6.830 126.295 119.600 -0.224 0.000 2.085 71 M HA 0.338 4.818 4.480 -0.001 0.000 0.309 71 M C -0.742 175.494 176.300 -0.106 0.000 0.947 71 M CA -0.405 54.793 55.300 -0.171 0.000 0.918 71 M CB 1.475 33.955 32.600 -0.199 0.000 1.504 71 M HN 0.532 nan 8.290 nan 0.000 0.420 72 Q N 2.812 122.582 119.800 -0.050 0.000 2.267 72 Q HA 0.420 4.760 4.340 -0.001 0.000 0.255 72 Q C -1.166 174.837 176.000 0.005 0.000 0.923 72 Q CA -0.063 55.737 55.803 -0.005 0.000 0.925 72 Q CB 1.518 30.265 28.738 0.014 0.000 1.195 72 Q HN 0.716 nan 8.270 nan 0.000 0.417 73 T N 3.233 117.797 114.554 0.017 0.000 2.900 73 T HA 0.523 4.873 4.350 -0.001 0.000 0.295 73 T C -2.201 172.465 174.700 -0.058 0.000 1.044 73 T CA -0.361 61.737 62.100 -0.002 0.000 0.995 73 T CB 0.844 69.737 68.868 0.042 0.000 1.072 73 T HN 0.560 nan 8.240 nan 0.000 0.473 74 Y N 3.864 124.039 120.300 -0.208 0.000 2.323 74 Y HA 0.356 4.905 4.550 -0.001 0.000 0.322 74 Y C 0.056 175.843 175.900 -0.189 0.000 1.133 74 Y CA -0.912 57.035 58.100 -0.254 0.000 1.093 74 Y CB 0.637 38.994 38.460 -0.173 0.000 1.203 74 Y HN 0.906 nan 8.280 nan 0.000 0.427 75 N N 3.699 121.952 118.700 -0.744 0.000 2.716 75 N HA -0.241 4.499 4.740 -0.001 0.000 0.250 75 N C -0.378 174.956 175.510 -0.293 0.000 1.033 75 N CA 1.506 54.204 53.050 -0.586 0.000 0.727 75 N CB -0.507 37.479 38.487 -0.835 0.000 0.950 75 N HN 0.754 nan 8.380 nan 0.000 0.541 76 R N -1.787 118.605 120.500 -0.180 0.000 2.559 76 R HA 0.142 4.482 4.340 -0.001 0.000 0.448 76 R C 0.714 177.019 176.300 0.008 0.000 0.953 76 R CA 0.100 56.160 56.100 -0.067 0.000 1.086 76 R CB 0.247 30.523 30.300 -0.041 0.000 1.491 76 R HN 0.119 nan 8.270 nan 0.000 0.597 77 T N 1.239 115.815 114.554 0.037 0.000 2.699 77 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 77 T C 1.563 176.341 174.700 0.130 0.000 1.036 77 T CA 2.110 64.306 62.100 0.160 0.000 1.147 77 T CB -0.161 68.853 68.868 0.244 0.000 0.862 77 T HN 0.493 nan 8.240 nan 0.000 0.446 78 D N 1.421 121.871 120.400 0.083 0.000 2.117 78 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 78 D C 2.029 178.375 176.300 0.078 0.000 0.987 78 D CA 0.951 54.997 54.000 0.077 0.000 0.829 78 D CB -0.663 40.167 40.800 0.049 0.000 0.961 78 D HN 0.282 nan 8.370 nan 0.000 0.460 79 L N 0.200 121.460 121.223 0.062 0.000 2.027 79 L HA -0.052 4.287 4.340 -0.001 0.000 0.206 79 L C 2.678 179.601 176.870 0.087 0.000 1.074 79 L CA 0.838 55.715 54.840 0.062 0.000 0.745 79 L CB -1.143 40.943 42.059 0.043 0.000 0.898 79 L HN 0.080 nan 8.230 nan 0.000 0.433 80 L N -0.588 120.691 121.223 0.093 0.000 1.997 80 L HA -0.263 4.077 4.340 -0.001 0.000 0.216 80 L C 2.338 179.272 176.870 0.108 0.000 1.074 80 L CA 1.949 56.850 54.840 0.101 0.000 0.763 80 L CB -0.629 41.511 42.059 0.135 0.000 0.890 80 L HN 0.176 nan 8.230 nan 0.000 0.434 81 L N -0.796 120.510 121.223 0.138 0.000 2.083 81 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 81 L C 2.855 179.845 176.870 0.201 0.000 1.083 81 L CA 1.245 56.196 54.840 0.185 0.000 0.752 81 L CB -0.664 41.521 42.059 0.210 0.000 0.899 81 L HN 0.360 nan 8.230 nan 0.000 0.433 82 R N 0.725 121.315 120.500 0.149 0.000 2.073 82 R HA -0.100 4.240 4.340 -0.001 0.000 0.229 82 R C 2.198 178.580 176.300 0.137 0.000 1.120 82 R CA 1.387 57.565 56.100 0.130 0.000 0.967 82 R CB -0.394 29.955 30.300 0.083 0.000 0.862 82 R HN 0.355 nan 8.270 nan 0.000 0.436 83 L N 0.689 121.998 121.223 0.144 0.000 2.046 83 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 83 L C 2.423 179.463 176.870 0.283 0.000 1.077 83 L CA 0.712 55.669 54.840 0.195 0.000 0.747 83 L CB -0.482 41.755 42.059 0.296 0.000 0.896 83 L HN 0.123 nan 8.230 nan 0.000 0.432 84 L N 0.214 121.570 121.223 0.222 0.000 2.042 84 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 84 L C 2.276 179.328 176.870 0.303 0.000 1.076 84 L CA 1.749 56.686 54.840 0.162 0.000 0.749 84 L CB -1.153 40.824 42.059 -0.135 0.000 0.893 84 L HN 0.341 nan 8.230 nan 0.000 0.432 85 N N -1.457 117.439 118.700 0.326 0.000 2.223 85 N HA -0.247 4.492 4.740 -0.001 0.000 0.185 85 N C 1.991 177.620 175.510 0.200 0.000 1.016 85 N CA 1.451 54.680 53.050 0.298 0.000 0.863 85 N CB 0.007 38.632 38.487 0.230 0.000 0.983 85 N HN 0.561 nan 8.380 nan 0.000 0.429 86 H N -1.282 117.815 119.070 0.046 0.000 2.306 86 H HA 0.035 4.591 4.556 -0.001 0.000 0.307 86 H C 1.449 176.743 175.328 -0.057 0.000 1.061 86 H CA 1.654 57.654 56.048 -0.079 0.000 1.359 86 H CB -0.604 28.995 29.762 -0.272 0.000 1.407 86 H HN 0.285 nan 8.280 nan 0.000 0.517 87 Y N 1.418 121.664 120.300 -0.090 0.000 2.333 87 Y HA -0.250 4.300 4.550 -0.001 0.000 0.290 87 Y C 2.781 178.640 175.900 -0.069 0.000 1.144 87 Y CA 1.207 59.230 58.100 -0.128 0.000 1.228 87 Y CB -0.157 38.309 38.460 0.009 0.000 0.985 87 Y HN 0.545 nan 8.280 nan 0.000 0.542 88 Q N 0.017 119.904 119.800 0.145 0.000 2.226 88 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 88 Q C 1.864 177.905 176.000 0.068 0.000 0.975 88 Q CA 1.327 57.212 55.803 0.136 0.000 0.866 88 Q CB -0.347 28.549 28.738 0.263 0.000 0.915 88 Q HN 0.372 nan 8.270 nan 0.000 0.440 89 A N 0.857 123.684 122.820 0.013 0.000 2.275 89 A HA 0.298 4.618 4.320 -0.001 0.000 0.212 89 A C 0.540 178.108 177.584 -0.026 0.000 1.201 89 A CA -0.354 51.676 52.037 -0.011 0.000 0.843 89 A CB 0.347 19.335 19.000 -0.019 0.000 0.873 89 A HN 0.167 nan 8.150 nan 0.000 0.492 90 V N 1.882 121.786 119.914 -0.017 0.000 2.715 90 V HA 0.158 4.278 4.120 -0.001 0.000 0.299 90 V C -2.148 173.989 176.094 0.071 0.000 1.054 90 V CA -1.229 61.107 62.300 0.060 0.000 1.077 90 V CB 0.846 32.785 31.823 0.192 0.000 0.972 90 V HN 0.267 nan 8.190 nan 0.000 0.484 91 P HA 0.224 nan 4.420 nan 0.000 0.272 91 P C 0.505 177.825 177.300 0.033 0.000 1.223 91 P CA 0.162 63.302 63.100 0.068 0.000 0.784 91 P CB 0.697 32.461 31.700 0.107 0.000 0.923 92 S N -1.715 113.936 115.700 -0.082 0.000 3.127 92 S HA -0.194 4.276 4.470 -0.001 0.000 0.281 92 S C 0.210 174.270 174.600 -0.899 0.000 1.293 92 S CA 0.505 58.548 58.200 -0.263 0.000 1.156 92 S CB -1.754 61.439 63.200 -0.012 0.000 1.389 92 S HN 0.506 nan 8.310 nan 0.000 0.672 93 L N 2.685 123.435 121.223 -0.789 0.000 2.360 93 L HA 0.386 4.726 4.340 -0.001 0.000 0.276 93 L C 1.232 177.823 176.870 -0.464 0.000 1.121 93 L CA 0.472 54.756 54.840 -0.927 0.000 0.845 93 L CB 0.594 42.427 42.059 -0.376 0.000 1.143 93 L HN 0.303 nan 8.230 nan 0.000 0.452 94 H N 4.986 123.754 119.070 -0.502 0.000 2.476 94 H HA 0.245 4.801 4.556 -0.001 0.000 0.292 94 H C -0.033 175.187 175.328 -0.179 0.000 1.019 94 H CA 0.546 56.432 56.048 -0.270 0.000 1.330 94 H CB 0.707 30.333 29.762 -0.226 0.000 1.451 94 H HN 0.670 nan 8.280 nan 0.000 0.535 95 K N 0.061 120.400 120.400 -0.101 0.000 2.642 95 K HA 0.353 4.672 4.320 -0.001 0.000 0.290 95 K C -2.028 174.498 176.600 -0.124 0.000 1.006 95 K CA -0.608 55.614 56.287 -0.108 0.000 0.869 95 K CB 2.230 34.733 32.500 0.005 0.000 1.499 95 K HN -0.072 nan 8.250 nan 0.000 0.403 96 V N 3.057 122.866 119.914 -0.175 0.000 2.604 96 V HA 0.547 4.666 4.120 -0.001 0.000 0.305 96 V C -0.543 175.351 176.094 -0.333 0.000 1.043 96 V CA -0.766 61.382 62.300 -0.253 0.000 0.888 96 V CB 1.656 33.294 31.823 -0.308 0.000 0.995 96 V HN 0.590 nan 8.190 nan 0.000 0.429 97 I N 4.303 124.654 120.570 -0.365 0.000 2.410 97 I HA 0.400 4.570 4.170 -0.001 0.000 0.286 97 I C -0.669 175.164 176.117 -0.472 0.000 1.009 97 I CA -0.748 60.279 61.300 -0.455 0.000 1.111 97 I CB 2.053 39.727 38.000 -0.543 0.000 1.262 97 I HN 0.282 nan 8.210 nan 0.000 0.443 98 V N 7.428 127.036 119.914 -0.510 0.000 2.364 98 V HA 0.177 4.297 4.120 -0.001 0.000 0.272 98 V C 0.281 176.268 176.094 -0.178 0.000 1.036 98 V CA -0.593 61.484 62.300 -0.371 0.000 0.880 98 V CB 1.501 33.005 31.823 -0.532 0.000 0.991 98 V HN 0.394 nan 8.190 nan 0.000 0.460 99 V N 5.469 125.325 119.914 -0.097 0.000 2.299 99 V HA 0.115 4.235 4.120 -0.001 0.000 0.255 99 V C 0.246 176.441 176.094 0.167 0.000 1.100 99 V CA -0.442 61.879 62.300 0.034 0.000 0.938 99 V CB 0.213 32.076 31.823 0.067 0.000 1.139 99 V HN 0.935 nan 8.190 nan 0.000 0.490 100 W N 5.585 126.900 121.300 0.025 0.000 2.666 100 W HA 0.162 4.822 4.660 -0.000 0.000 0.365 100 W C 0.352 176.924 176.519 0.089 0.000 1.224 100 W CA -0.313 57.074 57.345 0.071 0.000 1.515 100 W CB 0.452 29.971 29.460 0.099 0.000 1.562 100 W HN 0.584 nan 8.180 nan 0.000 0.455 101 N N 3.627 122.231 118.700 -0.159 0.000 2.322 101 N HA -0.054 4.686 4.740 -0.001 0.000 0.194 101 N C -0.284 175.114 175.510 -0.187 0.000 1.126 101 N CA 0.341 53.315 53.050 -0.127 0.000 0.845 101 N CB -0.009 38.425 38.487 -0.088 0.000 0.976 101 N HN 0.298 nan 8.380 nan 0.000 0.475 102 N N 1.152 119.512 118.700 -0.566 0.000 2.807 102 N HA 0.072 4.812 4.740 -0.001 0.000 0.259 102 N C 0.123 175.572 175.510 -0.102 0.000 1.149 102 N CA -0.006 52.817 53.050 -0.378 0.000 1.042 102 N CB 0.381 38.413 38.487 -0.758 0.000 1.367 102 N HN 0.079 nan 8.380 nan 0.000 0.516 103 V N 0.580 120.500 119.914 0.011 0.000 2.557 103 V HA 0.265 4.384 4.120 -0.001 0.000 0.301 103 V C 1.435 177.592 176.094 0.105 0.000 1.026 103 V CA 0.674 63.020 62.300 0.077 0.000 1.137 103 V CB -0.488 31.365 31.823 0.050 0.000 0.917 103 V HN 0.752 nan 8.190 nan 0.000 0.484 104 G N 3.189 112.074 108.800 0.142 0.000 2.198 104 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.257 104 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.257 104 G C -0.058 174.935 174.900 0.155 0.000 1.042 104 G CA 0.411 45.587 45.100 0.127 0.000 0.791 104 G HN 1.150 nan 8.290 nan 0.000 0.502 105 E N -0.475 119.884 120.200 0.264 0.000 2.256 105 E HA 0.362 4.711 4.350 -0.001 0.000 0.268 105 E C 0.018 176.842 176.600 0.373 0.000 0.877 105 E CA -0.998 55.588 56.400 0.310 0.000 0.757 105 E CB 1.822 31.724 29.700 0.338 0.000 1.183 105 E HN 0.246 nan 8.360 nan 0.000 0.418 106 K N 1.574 122.075 120.400 0.168 0.000 2.451 106 K HA 0.135 4.455 4.320 -0.001 0.000 0.280 106 K C 0.121 176.611 176.600 -0.182 0.000 1.020 106 K CA 0.018 56.300 56.287 -0.007 0.000 1.008 106 K CB 0.487 32.970 32.500 -0.028 0.000 0.917 106 K HN 0.659 nan 8.250 nan 0.000 0.478 107 G N 3.536 111.996 108.800 -0.567 0.000 2.476 107 G HA2 0.183 4.142 3.960 -0.001 0.000 0.269 107 G HA3 0.183 4.142 3.960 -0.001 0.000 0.269 107 G C -1.739 172.722 174.900 -0.733 0.000 1.195 107 G CA -1.175 43.247 45.100 -1.130 0.000 0.843 107 G HN 0.638 nan 8.290 nan 0.000 0.545 108 P HA 0.060 nan 4.420 nan 0.000 0.255 108 P C 0.703 177.699 177.300 -0.506 0.000 1.427 108 P CA 0.148 63.015 63.100 -0.389 0.000 0.863 108 P CB 0.450 32.074 31.700 -0.126 0.000 1.444 109 E N 1.140 120.781 120.200 -0.931 0.000 2.110 109 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 109 E C 1.574 178.035 176.600 -0.231 0.000 0.988 109 E CA 0.987 56.870 56.400 -0.862 0.000 0.804 109 E CB 0.039 29.151 29.700 -0.980 0.000 0.745 109 E HN 0.339 nan 8.360 nan 0.000 0.458 110 E N 0.282 120.361 120.200 -0.202 0.000 2.031 110 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 110 E C 2.221 178.810 176.600 -0.019 0.000 0.994 110 E CA 1.075 57.425 56.400 -0.084 0.000 0.800 110 E CB -0.179 29.468 29.700 -0.087 0.000 0.752 110 E HN 0.209 nan 8.360 nan 0.000 0.447 111 L N 1.284 122.499 121.223 -0.013 0.000 2.042 111 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 111 L C 2.007 178.950 176.870 0.121 0.000 1.076 111 L CA 1.795 56.661 54.840 0.042 0.000 0.749 111 L CB -0.712 41.377 42.059 0.051 0.000 0.893 111 L HN 0.363 nan 8.230 nan 0.000 0.432 112 W N 0.580 121.863 121.300 -0.027 0.000 2.335 112 W HA -0.264 4.396 4.660 -0.001 0.000 0.311 112 W C 2.103 178.739 176.519 0.194 0.000 1.213 112 W CA 1.850 59.242 57.345 0.078 0.000 1.274 112 W CB -0.267 29.225 29.460 0.054 0.000 1.148 112 W HN 0.356 nan 8.180 nan 0.000 0.498 113 N N 0.573 119.356 118.700 0.138 0.000 2.188 113 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 113 N C 1.932 177.409 175.510 -0.055 0.000 1.018 113 N CA 2.089 55.161 53.050 0.036 0.000 0.858 113 N CB -0.924 37.611 38.487 0.079 0.000 0.989 113 N HN 0.187 nan 8.380 nan 0.000 0.426 114 S N 0.697 116.377 115.700 -0.034 0.000 2.442 114 S HA -0.033 4.436 4.470 -0.001 0.000 0.236 114 S C 1.643 176.183 174.600 -0.101 0.000 1.007 114 S CA 0.638 58.805 58.200 -0.056 0.000 0.965 114 S CB -0.399 62.783 63.200 -0.031 0.000 0.773 114 S HN 0.264 nan 8.310 nan 0.000 0.504 115 L N 1.426 122.567 121.223 -0.137 0.000 2.741 115 L HA 0.382 4.721 4.340 -0.001 0.000 0.237 115 L C 1.457 178.052 176.870 -0.458 0.000 1.178 115 L CA -0.328 54.385 54.840 -0.211 0.000 0.973 115 L CB -0.430 41.544 42.059 -0.141 0.000 1.255 115 L HN 0.383 nan 8.230 nan 0.000 0.498 116 G N 0.866 109.375 108.800 -0.485 0.000 2.653 116 G HA2 0.301 4.260 3.960 -0.001 0.000 0.265 116 G HA3 0.301 4.260 3.960 -0.001 0.000 0.265 116 G C -2.100 172.515 174.900 -0.475 0.000 1.237 116 G CA -0.544 44.108 45.100 -0.747 0.000 0.946 116 G HN -0.008 nan 8.290 nan 0.000 0.522 117 P HA 0.252 nan 4.420 nan 0.000 0.274 117 P C -0.995 175.958 177.300 -0.579 0.000 1.237 117 P CA -0.057 62.817 63.100 -0.376 0.000 0.793 117 P CB 0.987 32.573 31.700 -0.191 0.000 0.977 118 H N 0.215 119.210 119.070 -0.125 0.000 2.747 118 H HA 0.239 4.795 4.556 -0.001 0.000 0.371 118 H C -1.558 173.759 175.328 -0.017 0.000 1.161 118 H CA -1.459 54.541 56.048 -0.081 0.000 1.167 118 H CB 1.251 30.998 29.762 -0.024 0.000 1.732 118 H HN 0.259 nan 8.280 nan 0.000 0.544 119 P HA -0.075 nan 4.420 nan 0.000 0.218 119 P C 0.413 177.727 177.300 0.024 0.000 1.148 119 P CA 1.150 64.279 63.100 0.049 0.000 0.822 119 P CB 0.514 32.239 31.700 0.042 0.000 0.784 120 I N -5.851 114.756 120.570 0.062 0.000 3.095 120 I HA 0.555 4.724 4.170 -0.001 0.000 0.310 120 I C -3.306 172.835 176.117 0.041 0.000 1.196 120 I CA -3.426 57.865 61.300 -0.014 0.000 0.985 120 I CB 1.098 39.043 38.000 -0.091 0.000 1.250 120 I HN -0.366 nan 8.210 nan 0.000 0.446 121 P HA 0.374 nan 4.420 nan 0.000 0.276 121 P C -0.781 176.500 177.300 -0.032 0.000 1.230 121 P CA -0.159 62.950 63.100 0.014 0.000 0.776 121 P CB 0.953 32.634 31.700 -0.032 0.000 0.888 122 V N 5.515 125.423 119.914 -0.010 0.000 2.378 122 V HA 0.334 4.453 4.120 -0.001 0.000 0.288 122 V C 0.196 176.130 176.094 -0.268 0.000 1.016 122 V CA -0.398 61.740 62.300 -0.270 0.000 0.840 122 V CB 1.098 32.600 31.823 -0.535 0.000 0.994 122 V HN 0.422 nan 8.190 nan 0.000 0.431 123 I N 5.569 125.935 120.570 -0.340 0.000 2.307 123 I HA 0.393 4.562 4.170 -0.001 0.000 0.289 123 I C -0.726 175.190 176.117 -0.336 0.000 1.021 123 I CA -0.198 60.977 61.300 -0.209 0.000 1.224 123 I CB 0.851 38.764 38.000 -0.145 0.000 1.376 123 I HN 0.403 nan 8.210 nan 0.000 0.470 124 F N 5.931 125.774 119.950 -0.178 0.000 2.421 124 F HA 0.337 4.864 4.527 -0.001 0.000 0.358 124 F C 0.583 176.317 175.800 -0.110 0.000 1.115 124 F CA -0.532 57.360 58.000 -0.180 0.000 1.160 124 F CB 0.594 39.439 39.000 -0.259 0.000 1.123 124 F HN 0.251 nan 8.300 nan 0.000 0.508 125 K N 5.317 125.755 120.400 0.062 0.000 2.404 125 K HA 0.344 4.663 4.320 -0.001 0.000 0.257 125 K C -2.723 173.999 176.600 0.203 0.000 1.026 125 K CA -1.898 54.451 56.287 0.103 0.000 0.951 125 K CB 1.277 33.812 32.500 0.059 0.000 1.203 125 K HN 0.215 nan 8.250 nan 0.000 0.446 126 P HA -0.023 nan 4.420 nan 0.000 0.268 126 P C -0.699 176.745 177.300 0.240 0.000 1.204 126 P CA 0.014 63.284 63.100 0.283 0.000 0.768 126 P CB 0.632 32.444 31.700 0.186 0.000 0.842 127 Q N 1.129 121.077 119.800 0.248 0.000 2.274 127 Q HA 0.210 4.549 4.340 -0.001 0.000 0.260 127 Q C 1.275 177.348 176.000 0.120 0.000 0.974 127 Q CA -0.194 55.707 55.803 0.163 0.000 0.876 127 Q CB 1.186 30.005 28.738 0.135 0.000 1.297 127 Q HN 0.495 nan 8.270 nan 0.000 0.446 128 T N -1.898 112.708 114.554 0.087 0.000 2.995 128 T HA 0.281 4.631 4.350 -0.001 0.000 0.269 128 T C 0.612 175.338 174.700 0.042 0.000 1.091 128 T CA 0.759 62.897 62.100 0.063 0.000 1.128 128 T CB 0.215 69.110 68.868 0.046 0.000 0.891 128 T HN 0.573 nan 8.240 nan 0.000 0.492 129 A N 0.989 123.827 122.820 0.030 0.000 2.587 129 A HA 0.668 4.988 4.320 -0.001 0.000 0.293 129 A C -0.987 176.582 177.584 -0.024 0.000 1.087 129 A CA -0.945 51.093 52.037 0.001 0.000 0.692 129 A CB 1.044 20.041 19.000 -0.005 0.000 1.291 129 A HN 0.135 nan 8.150 nan 0.000 0.407 130 N N 1.014 119.671 118.700 -0.071 0.000 2.868 130 N HA 0.245 4.985 4.740 -0.001 0.000 0.252 130 N C -0.869 174.557 175.510 -0.139 0.000 1.130 130 N CA 0.278 53.237 53.050 -0.151 0.000 1.026 130 N CB -0.340 37.975 38.487 -0.287 0.000 1.335 130 N HN 0.475 nan 8.380 nan 0.000 0.516 131 K N 2.670 123.023 120.400 -0.078 0.000 2.270 131 K HA 0.277 4.597 4.320 -0.001 0.000 0.255 131 K C 0.889 177.470 176.600 -0.032 0.000 0.936 131 K CA -0.886 55.371 56.287 -0.049 0.000 0.809 131 K CB 1.613 34.106 32.500 -0.012 0.000 1.131 131 K HN 0.205 nan 8.250 nan 0.000 0.427 132 M N 1.956 121.538 119.600 -0.030 0.000 2.195 132 M HA -0.177 4.303 4.480 -0.001 0.000 0.260 132 M C 1.830 178.135 176.300 0.009 0.000 1.066 132 M CA 1.899 57.190 55.300 -0.015 0.000 1.089 132 M CB -0.736 31.860 32.600 -0.006 0.000 1.377 132 M HN 0.579 nan 8.290 nan 0.000 0.411 133 R N -0.938 119.584 120.500 0.037 0.000 2.276 133 R HA -0.015 4.325 4.340 -0.001 0.000 0.203 133 R C 1.368 177.708 176.300 0.067 0.000 1.017 133 R CA 0.741 56.880 56.100 0.066 0.000 1.010 133 R CB -0.618 29.789 30.300 0.178 0.000 0.900 133 R HN 0.275 nan 8.270 nan 0.000 0.469 134 N N 2.598 121.337 118.700 0.064 0.000 2.137 134 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 134 N C 1.662 177.277 175.510 0.175 0.000 1.017 134 N CA 1.906 55.014 53.050 0.096 0.000 0.859 134 N CB -0.265 38.287 38.487 0.109 0.000 1.002 134 N HN 0.562 nan 8.380 nan 0.000 0.428 135 R N 0.568 121.168 120.500 0.167 0.000 2.280 135 R HA 0.057 4.396 4.340 -0.001 0.000 0.207 135 R C 1.258 177.697 176.300 0.233 0.000 1.043 135 R CA 0.652 56.904 56.100 0.253 0.000 1.006 135 R CB -0.333 30.043 30.300 0.128 0.000 0.885 135 R HN 0.205 nan 8.270 nan 0.000 0.467 136 L N 1.247 122.519 121.223 0.080 0.000 2.628 136 L HA 0.160 4.500 4.340 -0.001 0.000 0.229 136 L C 0.421 177.315 176.870 0.040 0.000 1.137 136 L CA -0.141 54.707 54.840 0.013 0.000 0.909 136 L CB -0.055 41.814 42.059 -0.317 0.000 1.137 136 L HN 0.229 nan 8.230 nan 0.000 0.470 137 Q N 0.109 119.828 119.800 -0.136 0.000 2.382 137 Q HA 0.191 4.531 4.340 -0.001 0.000 0.229 137 Q C -0.106 175.639 176.000 -0.425 0.000 1.006 137 Q CA -0.381 55.218 55.803 -0.340 0.000 0.916 137 Q CB 1.795 30.159 28.738 -0.624 0.000 1.235 137 Q HN -0.037 nan 8.270 nan 0.000 0.512 138 V N 2.973 122.717 119.914 -0.284 0.000 2.276 138 V HA 0.099 4.218 4.120 -0.001 0.000 0.249 138 V C -0.552 175.433 176.094 -0.181 0.000 1.160 138 V CA 0.044 62.262 62.300 -0.137 0.000 1.042 138 V CB -1.177 30.623 31.823 -0.037 0.000 1.224 138 V HN 0.479 nan 8.190 nan 0.000 0.496 139 F N 7.037 127.008 119.950 0.036 0.000 2.504 139 F HA 0.232 4.759 4.527 -0.001 0.000 0.369 139 F C -0.302 175.509 175.800 0.018 0.000 1.082 139 F CA -1.815 56.199 58.000 0.022 0.000 1.216 139 F CB 0.576 39.581 39.000 0.008 0.000 1.108 139 F HN 0.340 nan 8.300 nan 0.000 0.554 140 P HA -0.195 nan 4.420 nan 0.000 0.219 140 P C 0.708 178.071 177.300 0.104 0.000 1.146 140 P CA 1.438 64.602 63.100 0.107 0.000 0.808 140 P CB 0.243 31.993 31.700 0.083 0.000 0.779 141 E N -0.200 120.075 120.200 0.125 0.000 2.338 141 E HA -0.029 4.321 4.350 -0.001 0.000 0.197 141 E C 0.605 177.245 176.600 0.067 0.000 1.007 141 E CA 0.246 56.694 56.400 0.080 0.000 0.849 141 E CB -0.712 29.016 29.700 0.047 0.000 0.774 141 E HN 0.108 nan 8.360 nan 0.000 0.506 142 V N 2.296 122.260 119.914 0.084 0.000 2.446 142 V HA -0.028 4.092 4.120 -0.001 0.000 0.276 142 V C 0.859 176.957 176.094 0.007 0.000 1.030 142 V CA 0.580 62.905 62.300 0.043 0.000 1.033 142 V CB 0.765 32.629 31.823 0.069 0.000 0.993 142 V HN 0.201 nan 8.190 nan 0.000 0.477 143 E N 1.911 122.076 120.200 -0.058 0.000 2.489 143 E HA 0.061 4.410 4.350 -0.001 0.000 0.204 143 E C 0.779 177.281 176.600 -0.163 0.000 1.006 143 E CA 0.080 56.414 56.400 -0.109 0.000 0.936 143 E CB 0.601 30.211 29.700 -0.150 0.000 1.002 143 E HN 0.838 nan 8.360 nan 0.000 0.488 144 T N -1.244 113.207 114.554 -0.173 0.000 2.918 144 T HA 0.226 4.576 4.350 -0.001 0.000 0.283 144 T C 0.842 175.528 174.700 -0.023 0.000 1.001 144 T CA -0.786 61.240 62.100 -0.123 0.000 1.041 144 T CB 1.372 70.153 68.868 -0.145 0.000 1.028 144 T HN -0.234 nan 8.240 nan 0.000 0.511 145 N N 0.532 119.266 118.700 0.056 0.000 2.354 145 N HA 0.151 4.891 4.740 -0.001 0.000 0.179 145 N C 0.508 176.067 175.510 0.081 0.000 1.021 145 N CA 0.491 53.633 53.050 0.154 0.000 0.887 145 N CB -0.221 38.463 38.487 0.328 0.000 0.974 145 N HN 0.875 nan 8.380 nan 0.000 0.437 146 A N 0.289 123.003 122.820 -0.178 0.000 2.340 146 A HA 0.656 4.976 4.320 -0.001 0.000 0.331 146 A C -0.493 176.879 177.584 -0.354 0.000 1.140 146 A CA -0.450 51.214 52.037 -0.621 0.000 0.801 146 A CB 1.661 19.866 19.000 -1.325 0.000 1.234 146 A HN -0.088 nan 8.150 nan 0.000 0.469 147 V N 2.141 121.765 119.914 -0.484 0.000 2.680 147 V HA 0.503 4.622 4.120 -0.001 0.000 0.309 147 V C -1.002 174.711 176.094 -0.634 0.000 1.052 147 V CA -0.543 61.455 62.300 -0.503 0.000 0.908 147 V CB 1.678 33.095 31.823 -0.676 0.000 1.001 147 V HN 0.847 nan 8.190 nan 0.000 0.431 148 L N 5.871 126.762 121.223 -0.554 0.000 2.298 148 L HA 0.690 5.030 4.340 -0.001 0.000 0.284 148 L C -0.576 175.954 176.870 -0.566 0.000 1.013 148 L CA -0.062 54.277 54.840 -0.835 0.000 0.824 148 L CB 1.212 42.657 42.059 -1.023 0.000 1.221 148 L HN 0.772 nan 8.230 nan 0.000 0.418 149 M N 5.926 125.245 119.600 -0.469 0.000 2.167 149 M HA 0.712 5.191 4.480 -0.001 0.000 0.333 149 M C -1.735 174.449 176.300 -0.193 0.000 1.030 149 M CA -0.468 54.685 55.300 -0.245 0.000 0.963 149 M CB 1.336 33.919 32.600 -0.028 0.000 1.589 149 M HN 0.464 nan 8.290 nan 0.000 0.431 150 V N 3.774 123.567 119.914 -0.202 0.000 2.760 150 V HA 0.392 4.512 4.120 -0.001 0.000 0.309 150 V C -0.688 175.354 176.094 -0.087 0.000 1.077 150 V CA -1.075 61.137 62.300 -0.147 0.000 0.910 150 V CB 2.118 33.779 31.823 -0.270 0.000 1.008 150 V HN 0.736 nan 8.190 nan 0.000 0.424 151 D N 2.767 123.157 120.400 -0.018 0.000 2.382 151 D HA 0.090 4.730 4.640 -0.001 0.000 0.240 151 D C 0.615 176.921 176.300 0.011 0.000 1.146 151 D CA -0.048 53.954 54.000 0.003 0.000 0.897 151 D CB 0.994 41.810 40.800 0.026 0.000 1.197 151 D HN 0.822 nan 8.370 nan 0.000 0.432 152 D N 0.197 120.605 120.400 0.015 0.000 2.395 152 D HA -0.096 4.544 4.640 -0.001 0.000 0.250 152 D C 0.140 176.469 176.300 0.048 0.000 1.203 152 D CA -0.044 53.976 54.000 0.032 0.000 0.872 152 D CB -0.189 40.625 40.800 0.024 0.000 0.941 152 D HN 0.342 nan 8.370 nan 0.000 0.504 153 D N -1.836 118.595 120.400 0.050 0.000 2.562 153 D HA 0.025 4.664 4.640 -0.001 0.000 0.246 153 D C -0.511 175.820 176.300 0.051 0.000 1.347 153 D CA -0.246 53.780 54.000 0.044 0.000 0.800 153 D CB -0.278 40.538 40.800 0.027 0.000 1.111 153 D HN -0.122 nan 8.370 nan 0.000 0.508 154 T N 1.713 116.316 114.554 0.081 0.000 2.786 154 T HA 0.391 4.740 4.350 -0.001 0.000 0.283 154 T C -0.999 173.789 174.700 0.147 0.000 0.992 154 T CA -0.659 61.493 62.100 0.088 0.000 0.954 154 T CB 1.953 70.873 68.868 0.088 0.000 0.934 154 T HN 0.022 nan 8.240 nan 0.000 0.440 155 L N 5.634 126.877 121.223 0.034 0.000 2.276 155 L HA 0.601 4.941 4.340 -0.001 0.000 0.286 155 L C -0.948 175.855 176.870 -0.112 0.000 1.024 155 L CA -1.001 53.779 54.840 -0.099 0.000 0.826 155 L CB -0.060 41.852 42.059 -0.245 0.000 1.211 155 L HN 0.644 nan 8.230 nan 0.000 0.422 156 I N 4.100 124.669 120.570 -0.003 0.000 2.354 156 I HA 0.283 4.452 4.170 -0.001 0.000 0.292 156 I C 0.764 176.906 176.117 0.042 0.000 0.989 156 I CA -0.559 60.728 61.300 -0.021 0.000 1.188 156 I CB 1.788 39.812 38.000 0.039 0.000 1.342 156 I HN 0.723 nan 8.210 nan 0.000 0.457 157 S N 4.628 120.323 115.700 -0.009 0.000 2.566 157 S HA 0.151 4.621 4.470 -0.001 0.000 0.280 157 S C 1.304 176.040 174.600 0.227 0.000 1.343 157 S CA -0.051 58.214 58.200 0.108 0.000 1.036 157 S CB 1.389 64.638 63.200 0.081 0.000 0.866 157 S HN 0.766 nan 8.310 nan 0.000 0.526 158 A N 1.936 124.912 122.820 0.260 0.000 1.972 158 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 158 A C 2.243 179.954 177.584 0.212 0.000 1.169 158 A CA 1.766 53.931 52.037 0.212 0.000 0.635 158 A CB -1.012 18.071 19.000 0.138 0.000 0.810 158 A HN 0.875 nan 8.150 nan 0.000 0.446 159 Q N 0.204 120.118 119.800 0.190 0.000 2.084 159 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 159 Q C 1.578 177.739 176.000 0.268 0.000 0.978 159 Q CA 1.707 57.608 55.803 0.162 0.000 0.844 159 Q CB -0.203 28.653 28.738 0.198 0.000 0.898 159 Q HN 0.639 nan 8.270 nan 0.000 0.426 160 D N -0.126 120.442 120.400 0.281 0.000 2.117 160 D HA -0.101 4.539 4.640 -0.001 0.000 0.198 160 D C 1.861 178.481 176.300 0.533 0.000 0.982 160 D CA 0.869 55.080 54.000 0.351 0.000 0.828 160 D CB 0.046 40.844 40.800 -0.002 0.000 0.967 160 D HN 0.244 nan 8.370 nan 0.000 0.464 161 L N 0.553 122.042 121.223 0.443 0.000 2.027 161 L HA -0.133 4.207 4.340 -0.001 0.000 0.206 161 L C 2.651 179.774 176.870 0.422 0.000 1.074 161 L CA 0.611 55.773 54.840 0.536 0.000 0.745 161 L CB -0.443 41.874 42.059 0.430 0.000 0.898 161 L HN -0.088 nan 8.230 nan 0.000 0.433 162 V N -0.404 119.727 119.914 0.362 0.000 2.343 162 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 162 V C 2.249 178.524 176.094 0.301 0.000 1.051 162 V CA 1.907 64.405 62.300 0.330 0.000 1.036 162 V CB -0.576 31.399 31.823 0.254 0.000 0.654 162 V HN 0.342 nan 8.190 nan 0.000 0.451 163 F N 1.501 121.557 119.950 0.176 0.000 2.113 163 F HA -0.039 4.488 4.527 -0.001 0.000 0.297 163 F C 2.259 178.140 175.800 0.135 0.000 1.103 163 F CA 1.260 59.345 58.000 0.143 0.000 1.248 163 F CB -0.656 38.444 39.000 0.165 0.000 0.999 163 F HN 0.066 nan 8.300 nan 0.000 0.475 164 A N -0.118 122.745 122.820 0.071 0.000 1.933 164 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 164 A C 2.139 179.510 177.584 -0.356 0.000 1.175 164 A CA 1.464 53.436 52.037 -0.108 0.000 0.628 164 A CB -1.592 17.566 19.000 0.262 0.000 0.814 164 A HN 0.503 nan 8.150 nan 0.000 0.444 165 F N 2.121 121.629 119.950 -0.738 0.000 2.134 165 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 165 F C 2.685 178.309 175.800 -0.294 0.000 1.097 165 F CA 1.723 59.145 58.000 -0.964 0.000 1.264 165 F CB -0.593 37.950 39.000 -0.762 0.000 1.001 165 F HN 0.316 nan 8.300 nan 0.000 0.479 166 S N 0.216 115.727 115.700 -0.315 0.000 2.423 166 S HA -0.135 4.335 4.470 -0.001 0.000 0.231 166 S C 2.039 176.455 174.600 -0.308 0.000 1.014 166 S CA 1.185 59.190 58.200 -0.326 0.000 0.965 166 S CB -0.837 62.278 63.200 -0.141 0.000 0.785 166 S HN 0.321 nan 8.310 nan 0.000 0.495 167 I N 0.212 120.584 120.570 -0.331 0.000 2.333 167 I HA 0.034 4.204 4.170 -0.001 0.000 0.246 167 I C 2.201 178.313 176.117 -0.008 0.000 1.106 167 I CA 0.556 61.747 61.300 -0.182 0.000 1.411 167 I CB -1.511 36.321 38.000 -0.281 0.000 1.082 167 I HN 0.500 nan 8.210 nan 0.000 0.420 168 W N 2.522 123.691 121.300 -0.219 0.000 2.338 168 W HA -0.244 4.415 4.660 -0.001 0.000 0.304 168 W C 2.542 178.975 176.519 -0.144 0.000 1.212 168 W CA 1.601 58.885 57.345 -0.102 0.000 1.264 168 W CB -0.345 29.043 29.460 -0.121 0.000 1.142 168 W HN 0.178 nan 8.180 nan 0.000 0.512 169 Q N -0.308 119.298 119.800 -0.323 0.000 2.297 169 Q HA -0.265 4.075 4.340 -0.001 0.000 0.208 169 Q C 2.009 177.681 176.000 -0.546 0.000 0.981 169 Q CA 1.757 57.248 55.803 -0.520 0.000 0.876 169 Q CB -0.329 28.167 28.738 -0.404 0.000 0.921 169 Q HN 0.559 nan 8.270 nan 0.000 0.446 170 Q N -1.083 118.420 119.800 -0.496 0.000 2.408 170 Q HA 0.052 4.392 4.340 -0.001 0.000 0.205 170 Q C -0.354 175.011 176.000 -1.058 0.000 0.919 170 Q CA 0.312 55.693 55.803 -0.703 0.000 0.932 170 Q CB 0.678 29.000 28.738 -0.694 0.000 1.058 170 Q HN 0.245 nan 8.270 nan 0.000 0.517 171 F N 0.029 119.752 119.950 -0.378 0.000 2.566 171 F HA 0.254 4.781 4.527 -0.000 0.000 0.352 171 F C -1.957 173.539 175.800 -0.508 0.000 1.534 171 F CA -1.740 56.076 58.000 -0.307 0.000 1.097 171 F CB 1.300 40.202 39.000 -0.164 0.000 1.488 171 F HN -0.094 nan 8.300 nan 0.000 0.562 172 P HA -0.163 nan 4.420 nan 0.000 0.226 172 P C 0.644 177.828 177.300 -0.194 0.000 1.146 172 P CA 1.454 63.901 63.100 -1.088 0.000 0.773 172 P CB 0.219 31.306 31.700 -1.022 0.000 0.772 173 D N -1.804 118.607 120.400 0.017 0.000 2.349 173 D HA 0.022 4.662 4.640 -0.001 0.000 0.214 173 D C 0.476 177.027 176.300 0.418 0.000 1.063 173 D CA 0.090 54.262 54.000 0.287 0.000 0.847 173 D CB -0.045 40.883 40.800 0.213 0.000 0.933 173 D HN 0.239 nan 8.370 nan 0.000 0.513 174 Q N -0.039 119.950 119.800 0.315 0.000 2.399 174 Q HA 0.535 4.875 4.340 -0.001 0.000 0.276 174 Q C -0.390 175.821 176.000 0.352 0.000 1.098 174 Q CA -0.937 55.022 55.803 0.260 0.000 0.827 174 Q CB 2.876 31.703 28.738 0.149 0.000 1.386 174 Q HN 0.070 nan 8.270 nan 0.000 0.443 175 I N 2.557 123.270 120.570 0.239 0.000 2.363 175 I HA 0.091 4.261 4.170 -0.001 0.000 0.292 175 I C -0.459 175.797 176.117 0.232 0.000 1.075 175 I CA -0.255 61.211 61.300 0.276 0.000 1.333 175 I CB 0.265 38.334 38.000 0.116 0.000 1.415 175 I HN 0.302 nan 8.210 nan 0.000 0.502 176 I N 6.409 127.168 120.570 0.314 0.000 2.297 176 I HA 0.502 4.672 4.170 -0.001 0.000 0.291 176 I C 0.704 176.844 176.117 0.037 0.000 1.033 176 I CA 0.057 61.460 61.300 0.171 0.000 1.253 176 I CB 0.371 38.521 38.000 0.249 0.000 1.396 176 I HN 0.629 nan 8.210 nan 0.000 0.476 177 G N 4.516 113.248 108.800 -0.113 0.000 2.727 177 G HA2 0.577 4.537 3.960 -0.001 0.000 0.289 177 G HA3 0.577 4.537 3.960 -0.001 0.000 0.289 177 G C -0.634 174.088 174.900 -0.297 0.000 1.418 177 G CA -0.396 44.535 45.100 -0.282 0.000 0.818 177 G HN 0.253 nan 8.290 nan 0.000 0.486 178 F N -0.635 119.457 119.950 0.237 0.000 2.695 178 F HA 0.340 4.867 4.527 -0.001 0.000 0.303 178 F C 0.722 176.676 175.800 0.258 0.000 1.091 178 F CA -0.284 57.910 58.000 0.322 0.000 1.300 178 F CB 0.982 40.117 39.000 0.225 0.000 1.071 178 F HN 0.069 nan 8.300 nan 0.000 0.578 179 V N 3.501 123.532 119.914 0.194 0.000 2.357 179 V HA 0.351 4.470 4.120 -0.001 0.000 0.281 179 V C -2.476 173.515 176.094 -0.171 0.000 1.015 179 V CA -1.676 60.625 62.300 0.002 0.000 0.827 179 V CB 1.477 33.349 31.823 0.081 0.000 1.018 179 V HN -0.141 nan 8.190 nan 0.000 0.432 180 P HA 0.652 nan 4.420 nan 0.000 0.298 180 P C -0.990 176.173 177.300 -0.228 0.000 1.314 180 P CA -0.619 62.184 63.100 -0.495 0.000 0.854 180 P CB 2.310 33.350 31.700 -1.100 0.000 1.019 181 R N 1.781 122.238 120.500 -0.072 0.000 2.831 181 R HA 0.605 4.944 4.340 -0.001 0.000 0.266 181 R C 0.055 176.359 176.300 0.006 0.000 1.051 181 R CA -0.695 55.358 56.100 -0.079 0.000 0.943 181 R CB 2.308 32.538 30.300 -0.116 0.000 1.228 181 R HN 0.641 nan 8.270 nan 0.000 0.467 182 K N -0.536 119.808 120.400 -0.093 0.000 2.466 182 K HA 0.498 4.818 4.320 -0.001 0.000 0.277 182 K C -0.934 175.700 176.600 0.057 0.000 1.039 182 K CA -0.945 55.382 56.287 0.068 0.000 0.904 182 K CB 1.865 34.433 32.500 0.114 0.000 1.506 182 K HN 0.674 nan 8.250 nan 0.000 0.441 183 H N -0.970 118.169 119.070 0.115 0.000 2.621 183 H HA 0.725 5.280 4.556 -0.000 0.000 0.360 183 H C -0.682 174.796 175.328 0.250 0.000 1.163 183 H CA -0.819 55.317 56.048 0.146 0.000 1.194 183 H CB 1.773 31.577 29.762 0.070 0.000 1.649 183 H HN 0.632 nan 8.280 nan 0.000 0.532 184 V N -0.683 119.340 119.914 0.182 0.000 3.160 184 V HA 0.754 4.873 4.120 -0.001 0.000 0.310 184 V C -0.549 175.701 176.094 0.259 0.000 1.181 184 V CA -0.824 61.550 62.300 0.122 0.000 1.047 184 V CB 1.660 33.506 31.823 0.038 0.000 1.068 184 V HN 0.906 nan 8.190 nan 0.000 0.441 185 S N -0.092 115.704 115.700 0.160 0.000 2.572 185 S HA 0.678 5.148 4.470 -0.001 0.000 0.274 185 S C 0.204 174.808 174.600 0.008 0.000 1.150 185 S CA 0.261 58.501 58.200 0.066 0.000 0.944 185 S CB 1.827 65.039 63.200 0.019 0.000 1.071 185 S HN 1.553 nan 8.310 nan 0.000 0.479 186 T N -0.142 114.399 114.554 -0.021 0.000 3.004 186 T HA 0.362 4.712 4.350 -0.001 0.000 0.266 186 T C 0.376 175.054 174.700 -0.036 0.000 0.986 186 T CA -0.078 62.010 62.100 -0.021 0.000 0.902 186 T CB 0.342 69.203 68.868 -0.011 0.000 1.118 186 T HN 0.495 nan 8.240 nan 0.000 0.522 187 S N 1.243 116.904 115.700 -0.064 0.000 2.647 187 S HA 0.532 5.002 4.470 -0.001 0.000 0.300 187 S C -0.349 174.183 174.600 -0.113 0.000 1.129 187 S CA -0.445 57.714 58.200 -0.068 0.000 1.029 187 S CB 1.213 64.380 63.200 -0.055 0.000 1.007 187 S HN 0.310 nan 8.310 nan 0.000 0.484 188 S N 3.316 118.966 115.700 -0.085 0.000 2.953 188 S HA 0.238 4.708 4.470 -0.001 0.000 0.348 188 S C 1.585 176.099 174.600 -0.142 0.000 1.215 188 S CA 1.308 59.453 58.200 -0.092 0.000 1.019 188 S CB -0.270 62.902 63.200 -0.046 0.000 0.726 188 S HN 1.797 nan 8.310 nan 0.000 0.503 189 G N 2.973 111.643 108.800 -0.216 0.000 2.196 189 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.268 189 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.268 189 G C 0.123 174.783 174.900 -0.400 0.000 0.975 189 G CA 0.380 45.334 45.100 -0.244 0.000 0.648 189 G HN 0.690 nan 8.290 nan 0.000 0.538 190 I N 0.475 120.779 120.570 -0.443 0.000 2.339 190 I HA 0.528 4.698 4.170 -0.001 0.000 0.290 190 I C -0.087 175.781 176.117 -0.415 0.000 0.994 190 I CA -1.093 60.024 61.300 -0.305 0.000 1.191 190 I CB 1.038 38.969 38.000 -0.117 0.000 1.343 190 I HN 0.001 nan 8.210 nan 0.000 0.458 191 Y N 3.542 123.905 120.300 0.105 0.000 2.567 191 Y HA 0.565 5.115 4.550 -0.000 0.000 0.333 191 Y C 0.425 176.412 175.900 0.145 0.000 1.106 191 Y CA -0.735 57.454 58.100 0.148 0.000 1.157 191 Y CB 1.911 40.487 38.460 0.194 0.000 1.277 191 Y HN 0.392 nan 8.280 nan 0.000 0.490 192 S N 0.491 116.400 115.700 0.349 0.000 2.549 192 S HA 0.433 4.902 4.470 -0.001 0.000 0.280 192 S C -1.964 172.815 174.600 0.298 0.000 1.109 192 S CA -0.584 57.773 58.200 0.260 0.000 0.905 192 S CB 0.625 63.925 63.200 0.166 0.000 1.081 192 S HN 0.507 nan 8.310 nan 0.000 0.477 193 Y N 2.494 122.883 120.300 0.149 0.000 2.323 193 Y HA 0.699 5.248 4.550 -0.000 0.000 0.331 193 Y C 0.331 176.292 175.900 0.103 0.000 1.092 193 Y CA 0.600 58.779 58.100 0.132 0.000 1.150 193 Y CB 1.013 39.529 38.460 0.093 0.000 1.200 193 Y HN 0.839 nan 8.280 nan 0.000 0.472 194 G N 2.049 110.536 108.800 -0.521 0.000 2.489 194 G HA2 0.481 4.441 3.960 -0.001 0.000 0.305 194 G HA3 0.481 4.441 3.960 -0.001 0.000 0.305 194 G C -1.154 173.549 174.900 -0.329 0.000 1.311 194 G CA -0.311 44.600 45.100 -0.316 0.000 0.813 194 G HN 1.060 nan 8.290 nan 0.000 0.480 195 G N -1.439 107.298 108.800 -0.105 0.000 3.264 195 G HA2 0.545 4.505 3.960 -0.001 0.000 0.168 195 G HA3 0.545 4.505 3.960 -0.001 0.000 0.168 195 G C 0.790 175.750 174.900 0.099 0.000 1.145 195 G CA 0.307 45.410 45.100 0.005 0.000 0.855 195 G HN 1.223 nan 8.290 nan 0.000 0.629 196 F N 0.718 120.635 119.950 -0.055 0.000 2.699 196 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 196 F C 2.125 177.910 175.800 -0.025 0.000 1.154 196 F CA 1.313 59.292 58.000 -0.036 0.000 1.457 196 F CB 0.252 39.239 39.000 -0.022 0.000 1.106 196 F HN 0.327 nan 8.300 nan 0.000 0.585 197 E N 1.874 121.818 120.200 -0.426 0.000 2.481 197 E HA 0.002 4.351 4.350 -0.001 0.000 0.195 197 E C 0.306 176.762 176.600 -0.239 0.000 1.047 197 E CA 0.228 56.337 56.400 -0.485 0.000 0.867 197 E CB -0.313 29.210 29.700 -0.295 0.000 0.858 197 E HN 0.523 nan 8.360 nan 0.000 0.513 198 L N 2.703 123.838 121.223 -0.147 0.000 2.344 198 L HA 0.171 4.511 4.340 -0.001 0.000 0.272 198 L C 0.622 177.436 176.870 -0.092 0.000 1.035 198 L CA -1.258 53.525 54.840 -0.095 0.000 0.807 198 L CB 1.474 43.498 42.059 -0.059 0.000 1.237 198 L HN -0.011 nan 8.230 nan 0.000 0.442 199 Q N 0.845 120.596 119.800 -0.080 0.000 2.386 199 Q HA -0.002 4.338 4.340 -0.001 0.000 0.282 199 Q C -0.036 175.906 176.000 -0.097 0.000 1.050 199 Q CA -0.054 55.701 55.803 -0.079 0.000 0.918 199 Q CB 0.141 28.839 28.738 -0.067 0.000 1.266 199 Q HN 0.604 nan 8.270 nan 0.000 0.423 200 T N 3.304 117.797 114.554 -0.101 0.000 2.928 200 T HA 0.172 4.521 4.350 -0.001 0.000 0.305 200 T C -2.120 172.454 174.700 -0.210 0.000 1.035 200 T CA -1.052 60.959 62.100 -0.148 0.000 1.145 200 T CB 0.097 68.892 68.868 -0.122 0.000 0.963 200 T HN 0.555 nan 8.240 nan 0.000 0.545 201 P HA 0.337 nan 4.420 nan 0.000 0.286 201 P C 0.883 177.934 177.300 -0.416 0.000 1.321 201 P CA 0.085 62.916 63.100 -0.448 0.000 0.790 201 P CB 0.451 31.630 31.700 -0.867 0.000 0.897 202 G N 5.863 114.538 108.800 -0.207 0.000 2.574 202 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.301 202 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.301 202 G C -1.841 172.987 174.900 -0.120 0.000 1.166 202 G CA 0.166 45.186 45.100 -0.133 0.000 0.971 202 G HN 0.503 nan 8.290 nan 0.000 0.542 203 P HA -0.173 nan 4.420 nan 0.000 0.298 203 P C 1.278 178.541 177.300 -0.062 0.000 1.960 203 P CA 2.641 65.693 63.100 -0.080 0.000 1.758 203 P CB -0.903 30.734 31.700 -0.106 0.000 0.251 204 G N -1.539 107.229 108.800 -0.052 0.000 3.223 204 G HA2 0.267 4.227 3.960 -0.001 0.000 0.198 204 G HA3 0.267 4.227 3.960 -0.001 0.000 0.198 204 G C 0.167 175.044 174.900 -0.038 0.000 1.980 204 G CA 0.436 45.514 45.100 -0.038 0.000 0.828 204 G HN 0.786 nan 8.290 nan 0.000 0.680 205 N N -0.150 118.535 118.700 -0.025 0.000 2.431 205 N HA 0.494 5.234 4.740 -0.001 0.000 0.289 205 N C 0.769 176.270 175.510 -0.016 0.000 1.277 205 N CA 0.543 53.583 53.050 -0.017 0.000 0.972 205 N CB -0.483 38.001 38.487 -0.005 0.000 1.143 205 N HN 1.433 nan 8.380 nan 0.000 0.578 206 G N -1.208 107.592 108.800 0.001 0.000 2.641 206 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.254 206 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.254 206 G C -0.935 173.965 174.900 0.000 0.000 1.315 206 G CA 0.504 45.614 45.100 0.016 0.000 0.907 206 G HN 0.974 nan 8.290 nan 0.000 0.572 207 D N -1.240 119.170 120.400 0.017 0.000 2.689 207 D HA 0.702 5.341 4.640 -0.001 0.000 0.255 207 D C -0.212 176.068 176.300 -0.033 0.000 1.113 207 D CA -0.304 53.693 54.000 -0.004 0.000 1.115 207 D CB 1.319 42.155 40.800 0.061 0.000 1.334 207 D HN 0.470 nan 8.370 nan 0.000 0.621 208 Q N -0.343 119.420 119.800 -0.062 0.000 2.462 208 Q HA 0.350 4.690 4.340 -0.001 0.000 0.285 208 Q C -1.289 174.737 176.000 0.044 0.000 1.035 208 Q CA -0.781 54.960 55.803 -0.102 0.000 0.799 208 Q CB 2.293 30.841 28.738 -0.316 0.000 1.452 208 Q HN 0.607 nan 8.270 nan 0.000 0.404 209 Y N -2.197 118.158 120.300 0.092 0.000 2.545 209 Y HA 0.689 5.238 4.550 -0.000 0.000 0.348 209 Y C 0.300 176.305 175.900 0.175 0.000 1.002 209 Y CA -0.907 57.245 58.100 0.087 0.000 1.039 209 Y CB 1.554 40.006 38.460 -0.014 0.000 1.271 209 Y HN 0.549 nan 8.280 nan 0.000 0.467 210 S N 0.875 116.749 115.700 0.290 0.000 2.733 210 S HA 0.497 4.966 4.470 -0.001 0.000 0.247 210 S C -0.306 174.370 174.600 0.126 0.000 1.043 210 S CA -0.246 58.022 58.200 0.115 0.000 1.066 210 S CB -0.048 63.170 63.200 0.030 0.000 1.045 210 S HN 0.684 nan 8.310 nan 0.000 0.586 211 M N 1.303 121.036 119.600 0.222 0.000 2.470 211 M HA 0.538 5.018 4.480 -0.001 0.000 0.285 211 M C -1.893 174.478 176.300 0.119 0.000 1.213 211 M CA -0.592 54.797 55.300 0.148 0.000 0.901 211 M CB 2.824 35.512 32.600 0.147 0.000 1.718 211 M HN -0.109 nan 8.290 nan 0.000 0.469 212 V N 3.448 123.403 119.914 0.068 0.000 2.443 212 V HA 0.435 4.554 4.120 -0.001 0.000 0.293 212 V C -0.231 175.886 176.094 0.039 0.000 1.021 212 V CA -0.778 61.529 62.300 0.013 0.000 0.848 212 V CB 1.804 33.636 31.823 0.015 0.000 0.998 212 V HN 0.701 nan 8.190 nan 0.000 0.424 213 L N 5.566 126.820 121.223 0.052 0.000 2.490 213 L HA 0.242 4.582 4.340 -0.001 0.000 0.274 213 L C 1.783 178.692 176.870 0.066 0.000 1.201 213 L CA 0.054 54.936 54.840 0.071 0.000 0.869 213 L CB 0.537 42.655 42.059 0.098 0.000 1.123 213 L HN 0.773 nan 8.230 nan 0.000 0.484 214 I N -0.519 120.078 120.570 0.045 0.000 2.830 214 I HA -0.006 4.163 4.170 -0.001 0.000 0.263 214 I C 1.881 178.060 176.117 0.103 0.000 1.230 214 I CA 1.130 62.480 61.300 0.083 0.000 1.480 214 I CB -0.457 37.548 38.000 0.008 0.000 1.095 214 I HN 0.739 nan 8.210 nan 0.000 0.455 215 G N 1.440 110.284 108.800 0.073 0.000 2.653 215 G HA2 0.212 4.172 3.960 -0.001 0.000 0.212 215 G HA3 0.212 4.172 3.960 -0.001 0.000 0.212 215 G C 0.728 175.666 174.900 0.063 0.000 1.138 215 G CA 0.516 45.652 45.100 0.059 0.000 0.782 215 G HN 0.678 nan 8.290 nan 0.000 0.535 216 A N -0.041 122.835 122.820 0.094 0.000 3.330 216 A HA 0.620 4.940 4.320 -0.001 0.000 0.256 216 A C -0.037 177.634 177.584 0.145 0.000 1.185 216 A CA 0.321 52.453 52.037 0.159 0.000 0.940 216 A CB -0.056 19.110 19.000 0.276 0.000 1.397 216 A HN 1.014 nan 8.150 nan 0.000 0.678 217 S N -0.723 114.971 115.700 -0.009 0.000 2.643 217 S HA 0.888 5.358 4.470 -0.001 0.000 0.270 217 S C -1.230 173.230 174.600 -0.234 0.000 1.166 217 S CA -0.687 57.489 58.200 -0.040 0.000 0.815 217 S CB 1.188 64.465 63.200 0.129 0.000 1.139 217 S HN 0.487 nan 8.310 nan 0.000 0.472 218 F N 1.900 121.832 119.950 -0.030 0.000 2.467 218 F HA 0.799 5.326 4.527 -0.001 0.000 0.336 218 F C -0.404 175.420 175.800 0.041 0.000 1.123 218 F CA -0.618 57.266 58.000 -0.195 0.000 0.964 218 F CB 1.829 40.712 39.000 -0.195 0.000 1.136 218 F HN 0.744 nan 8.300 nan 0.000 0.447 219 F N 0.688 120.668 119.950 0.050 0.000 2.645 219 F HA 0.453 4.980 4.527 -0.001 0.000 0.310 219 F C -0.937 175.041 175.800 0.296 0.000 1.102 219 F CA -1.477 56.713 58.000 0.317 0.000 0.952 219 F CB 0.861 40.035 39.000 0.290 0.000 1.326 219 F HN 0.291 nan 8.300 nan 0.000 0.456 220 N N 1.345 120.593 118.700 0.914 0.000 2.447 220 N HA -0.006 4.734 4.740 -0.001 0.000 0.263 220 N C 1.198 176.945 175.510 0.396 0.000 1.226 220 N CA 0.951 54.349 53.050 0.581 0.000 0.906 220 N CB 1.499 40.198 38.487 0.353 0.000 1.060 220 N HN 0.886 nan 8.380 nan 0.000 0.468 221 S N 3.743 119.551 115.700 0.180 0.000 2.440 221 S HA -0.131 4.338 4.470 -0.001 0.000 0.238 221 S C 1.305 176.002 174.600 0.162 0.000 1.010 221 S CA 0.944 59.231 58.200 0.146 0.000 0.972 221 S CB -0.051 63.185 63.200 0.060 0.000 0.774 221 S HN 0.626 nan 8.310 nan 0.000 0.501 222 K N -0.225 120.213 120.400 0.063 0.000 2.442 222 K HA -0.002 4.318 4.320 -0.001 0.000 0.198 222 K C 1.014 177.605 176.600 -0.015 0.000 1.042 222 K CA 0.879 57.149 56.287 -0.028 0.000 0.958 222 K CB -0.256 32.162 32.500 -0.137 0.000 0.766 222 K HN 0.469 nan 8.250 nan 0.000 0.474 223 Y N 0.680 121.096 120.300 0.192 0.000 2.561 223 Y HA -0.006 4.544 4.550 -0.000 0.000 0.291 223 Y C 1.743 177.749 175.900 0.176 0.000 1.141 223 Y CA 0.320 58.503 58.100 0.138 0.000 1.303 223 Y CB -0.178 38.347 38.460 0.109 0.000 1.015 223 Y HN -0.024 nan 8.280 nan 0.000 0.547 224 L N -0.682 120.757 121.223 0.361 0.000 2.072 224 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 224 L C 2.116 179.142 176.870 0.261 0.000 1.079 224 L CA 1.360 56.382 54.840 0.304 0.000 0.752 224 L CB -0.405 41.804 42.059 0.250 0.000 0.906 224 L HN 0.191 nan 8.230 nan 0.000 0.436 225 E N 0.192 120.499 120.200 0.177 0.000 2.028 225 E HA -0.251 4.098 4.350 -0.001 0.000 0.191 225 E C 2.102 178.781 176.600 0.132 0.000 0.988 225 E CA 0.996 57.467 56.400 0.118 0.000 0.799 225 E CB -0.202 29.538 29.700 0.067 0.000 0.755 225 E HN 0.192 nan 8.360 nan 0.000 0.447 226 L N 0.847 122.157 121.223 0.145 0.000 2.127 226 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 226 L C 2.042 179.024 176.870 0.186 0.000 1.089 226 L CA 1.452 56.375 54.840 0.137 0.000 0.757 226 L CB -0.514 41.627 42.059 0.137 0.000 0.899 226 L HN 0.079 nan 8.230 nan 0.000 0.434 227 F N -0.116 119.902 119.950 0.113 0.000 2.102 227 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 227 F C 2.372 178.288 175.800 0.192 0.000 1.105 227 F CA 1.603 59.674 58.000 0.119 0.000 1.239 227 F CB -0.348 38.710 39.000 0.098 0.000 0.991 227 F HN 0.173 nan 8.300 nan 0.000 0.474 228 Q N 0.764 120.601 119.800 0.062 0.000 2.226 228 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 228 Q C 1.763 177.765 176.000 0.004 0.000 0.975 228 Q CA 1.443 57.212 55.803 -0.056 0.000 0.866 228 Q CB -0.558 28.175 28.738 -0.007 0.000 0.915 228 Q HN 0.499 nan 8.270 nan 0.000 0.440 229 K N 0.480 120.895 120.400 0.025 0.000 2.505 229 K HA 0.039 4.359 4.320 -0.001 0.000 0.192 229 K C 0.311 176.917 176.600 0.009 0.000 1.025 229 K CA -0.047 56.258 56.287 0.031 0.000 1.086 229 K CB 0.367 32.889 32.500 0.036 0.000 0.840 229 K HN 0.122 nan 8.250 nan 0.000 0.514 230 Q N 0.748 120.508 119.800 -0.067 0.000 2.312 230 Q HA 0.209 4.549 4.340 -0.001 0.000 0.236 230 Q C -2.370 173.462 176.000 -0.281 0.000 0.965 230 Q CA -2.458 53.236 55.803 -0.182 0.000 0.894 230 Q CB -0.002 28.542 28.738 -0.322 0.000 1.225 230 Q HN -0.054 nan 8.270 nan 0.000 0.478 231 P HA -0.095 nan 4.420 nan 0.000 0.264 231 P C -0.048 177.069 177.300 -0.305 0.000 1.179 231 P CA 0.506 63.461 63.100 -0.242 0.000 0.763 231 P CB 0.494 32.021 31.700 -0.289 0.000 0.806 232 A N 3.878 126.620 122.820 -0.130 0.000 2.024 232 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 232 A C 2.104 179.620 177.584 -0.113 0.000 1.164 232 A CA 2.011 54.026 52.037 -0.037 0.000 0.643 232 A CB -1.423 17.573 19.000 -0.006 0.000 0.806 232 A HN 0.575 nan 8.150 nan 0.000 0.451 233 A N -0.621 122.093 122.820 -0.177 0.000 2.019 233 A HA 0.050 4.370 4.320 -0.001 0.000 0.219 233 A C 2.159 179.602 177.584 -0.235 0.000 1.164 233 A CA 1.684 53.611 52.037 -0.184 0.000 0.644 233 A CB -0.637 18.238 19.000 -0.208 0.000 0.805 233 A HN 0.372 nan 8.150 nan 0.000 0.449 234 V N -0.489 119.213 119.914 -0.354 0.000 2.323 234 V HA -0.185 3.935 4.120 -0.001 0.000 0.244 234 V C 2.399 178.333 176.094 -0.267 0.000 1.041 234 V CA 1.864 63.940 62.300 -0.373 0.000 1.025 234 V CB -1.032 30.497 31.823 -0.489 0.000 0.656 234 V HN 0.643 nan 8.190 nan 0.000 0.451 235 H N 0.644 119.621 119.070 -0.154 0.000 2.353 235 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 235 H C 2.423 177.715 175.328 -0.061 0.000 1.090 235 H CA 1.655 57.636 56.048 -0.111 0.000 1.327 235 H CB -0.671 29.005 29.762 -0.143 0.000 1.383 235 H HN 0.445 nan 8.280 nan 0.000 0.508 236 A N 1.410 124.253 122.820 0.038 0.000 1.883 236 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 236 A C 2.550 180.137 177.584 0.004 0.000 1.186 236 A CA 1.634 53.678 52.037 0.011 0.000 0.624 236 A CB -0.885 18.103 19.000 -0.020 0.000 0.822 236 A HN 0.303 nan 8.150 nan 0.000 0.444 237 L N 0.025 121.229 121.223 -0.031 0.000 2.042 237 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 237 L C 2.156 179.035 176.870 0.014 0.000 1.076 237 L CA 1.703 56.529 54.840 -0.024 0.000 0.749 237 L CB -0.429 41.568 42.059 -0.103 0.000 0.893 237 L HN 0.385 nan 8.230 nan 0.000 0.432 238 I N -0.126 120.461 120.570 0.029 0.000 2.142 238 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 238 I C 2.176 178.325 176.117 0.054 0.000 1.078 238 I CA 1.518 62.856 61.300 0.063 0.000 1.343 238 I CB -1.550 36.538 38.000 0.146 0.000 1.046 238 I HN 0.341 nan 8.210 nan 0.000 0.405 239 D N 0.593 121.025 120.400 0.053 0.000 2.144 239 D HA -0.216 4.424 4.640 -0.001 0.000 0.199 239 D C 2.032 178.345 176.300 0.020 0.000 0.984 239 D CA 1.021 55.040 54.000 0.032 0.000 0.834 239 D CB -0.187 40.629 40.800 0.026 0.000 0.955 239 D HN 0.496 nan 8.370 nan 0.000 0.465 240 E N 0.403 120.619 120.200 0.028 0.000 2.058 240 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 240 E C 1.742 178.357 176.600 0.025 0.000 0.997 240 E CA 1.932 58.349 56.400 0.029 0.000 0.801 240 E CB 0.158 29.890 29.700 0.053 0.000 0.746 240 E HN 0.355 nan 8.360 nan 0.000 0.450 241 T N -2.853 111.724 114.554 0.039 0.000 3.014 241 T HA 0.043 4.393 4.350 -0.001 0.000 0.250 241 T C 0.632 175.343 174.700 0.018 0.000 1.060 241 T CA -0.021 62.097 62.100 0.030 0.000 1.040 241 T CB 0.468 69.371 68.868 0.058 0.000 0.971 241 T HN 0.031 nan 8.240 nan 0.000 0.497 242 Q N 1.376 121.185 119.800 0.016 0.000 2.453 242 Q HA -0.153 4.187 4.340 -0.001 0.000 0.294 242 Q C -0.389 175.624 176.000 0.021 0.000 1.295 242 Q CA 0.898 56.704 55.803 0.005 0.000 0.853 242 Q CB -1.912 26.814 28.738 -0.020 0.000 1.193 242 Q HN 0.756 nan 8.270 nan 0.000 0.461 243 N N -2.018 116.697 118.700 0.024 0.000 3.308 243 N HA 0.278 5.018 4.740 -0.001 0.000 0.276 243 N C -0.026 175.477 175.510 -0.013 0.000 1.533 243 N CA 0.302 53.365 53.050 0.021 0.000 0.878 243 N CB 0.423 38.917 38.487 0.011 0.000 1.566 243 N HN 0.098 nan 8.380 nan 0.000 0.546 244 c N -0.004 118.562 118.600 -0.057 0.000 4.473 244 c HA -0.152 4.417 4.570 -0.001 0.000 0.272 244 c C 1.539 175.605 174.090 -0.040 0.000 1.434 244 c CA 0.845 57.129 56.329 -0.076 0.000 1.761 244 c CB -2.419 40.043 42.510 -0.081 0.000 1.564 244 c HN 0.869 nan 8.230 nan 0.000 0.725 245 D N 2.078 122.465 120.400 -0.022 0.000 2.144 245 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 245 D C 1.309 177.557 176.300 -0.086 0.000 0.984 245 D CA 2.023 56.002 54.000 -0.036 0.000 0.834 245 D CB -0.582 40.177 40.800 -0.069 0.000 0.955 245 D HN 0.701 nan 8.370 nan 0.000 0.465 246 D N 1.314 121.675 120.400 -0.065 0.000 2.178 246 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 246 D C 2.385 178.676 176.300 -0.015 0.000 0.974 246 D CA 0.378 54.342 54.000 -0.060 0.000 0.841 246 D CB -0.788 40.006 40.800 -0.011 0.000 0.953 246 D HN 0.352 nan 8.370 nan 0.000 0.478 247 I N 1.057 121.632 120.570 0.007 0.000 2.179 247 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 247 I C 2.654 178.822 176.117 0.084 0.000 1.088 247 I CA 1.164 62.505 61.300 0.069 0.000 1.357 247 I CB -0.379 37.625 38.000 0.006 0.000 1.051 247 I HN 0.039 nan 8.210 nan 0.000 0.409 248 A N 0.734 123.557 122.820 0.004 0.000 1.883 248 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 248 A C 2.363 180.018 177.584 0.119 0.000 1.186 248 A CA 1.574 53.645 52.037 0.057 0.000 0.624 248 A CB -0.512 18.575 19.000 0.144 0.000 0.822 248 A HN 0.276 nan 8.150 nan 0.000 0.444 249 M N 0.234 119.837 119.600 0.004 0.000 2.108 249 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 249 M C 1.836 178.061 176.300 -0.124 0.000 1.066 249 M CA 1.319 56.546 55.300 -0.121 0.000 1.107 249 M CB -1.618 30.785 32.600 -0.328 0.000 1.356 249 M HN 0.488 nan 8.290 nan 0.000 0.406 250 N N -0.483 118.187 118.700 -0.050 0.000 2.166 250 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 250 N C 1.747 177.232 175.510 -0.042 0.000 1.019 250 N CA 1.190 54.208 53.050 -0.052 0.000 0.856 250 N CB -0.222 38.272 38.487 0.012 0.000 0.993 250 N HN 0.190 nan 8.380 nan 0.000 0.426 251 F N 1.941 121.788 119.950 -0.171 0.000 2.069 251 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 251 F C 2.501 178.123 175.800 -0.297 0.000 1.113 251 F CA 0.779 58.629 58.000 -0.251 0.000 1.214 251 F CB -0.832 38.032 39.000 -0.227 0.000 0.978 251 F HN -0.016 nan 8.300 nan 0.000 0.474 252 L N -0.613 120.607 121.223 -0.005 0.000 2.042 252 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 252 L C 2.169 178.980 176.870 -0.098 0.000 1.076 252 L CA 1.265 56.077 54.840 -0.047 0.000 0.749 252 L CB -0.446 41.648 42.059 0.058 0.000 0.893 252 L HN -0.030 nan 8.230 nan 0.000 0.432 253 V N -0.603 119.176 119.914 -0.225 0.000 2.307 253 V HA -0.288 3.832 4.120 -0.001 0.000 0.245 253 V C 2.654 178.685 176.094 -0.105 0.000 1.045 253 V CA 2.321 64.429 62.300 -0.319 0.000 1.024 253 V CB -0.764 30.753 31.823 -0.509 0.000 0.651 253 V HN 0.613 nan 8.190 nan 0.000 0.449 254 T N -0.773 113.692 114.554 -0.148 0.000 2.867 254 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 254 T C 2.037 176.659 174.700 -0.129 0.000 1.057 254 T CA 1.385 63.401 62.100 -0.141 0.000 1.136 254 T CB -0.175 68.559 68.868 -0.223 0.000 0.874 254 T HN 0.414 nan 8.240 nan 0.000 0.466 255 R N -0.840 119.574 120.500 -0.144 0.000 2.115 255 R HA -0.044 4.296 4.340 -0.001 0.000 0.230 255 R C 2.336 178.633 176.300 -0.005 0.000 1.111 255 R CA 1.473 57.500 56.100 -0.122 0.000 0.976 255 R CB -0.294 29.890 30.300 -0.193 0.000 0.870 255 R HN 0.528 nan 8.270 nan 0.000 0.445 256 H N -0.134 118.920 119.070 -0.027 0.000 2.403 256 H HA -0.022 4.534 4.556 -0.001 0.000 0.298 256 H C 1.956 177.316 175.328 0.053 0.000 1.059 256 H CA 1.975 58.055 56.048 0.054 0.000 1.363 256 H CB 0.207 30.075 29.762 0.177 0.000 1.410 256 H HN 0.182 nan 8.280 nan 0.000 0.528 257 T N -4.372 110.172 114.554 -0.017 0.000 3.039 257 T HA 0.215 4.564 4.350 -0.001 0.000 0.250 257 T C 1.875 176.531 174.700 -0.073 0.000 1.052 257 T CA 0.636 62.696 62.100 -0.067 0.000 1.125 257 T CB -0.165 68.734 68.868 0.051 0.000 0.908 257 T HN 0.527 nan 8.240 nan 0.000 0.473 258 G N 1.524 110.281 108.800 -0.072 0.000 2.159 258 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.256 258 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.256 258 G C -0.033 174.826 174.900 -0.068 0.000 0.977 258 G CA 0.486 45.540 45.100 -0.078 0.000 0.652 258 G HN 0.731 nan 8.290 nan 0.000 0.531 259 K N 0.032 120.399 120.400 -0.055 0.000 2.313 259 K HA 0.574 4.894 4.320 -0.001 0.000 0.235 259 K C -2.787 173.775 176.600 -0.063 0.000 1.035 259 K CA -2.448 53.812 56.287 -0.045 0.000 0.868 259 K CB 1.471 33.966 32.500 -0.009 0.000 1.232 259 K HN -0.115 nan 8.250 nan 0.000 0.459 260 P HA -0.080 nan 4.420 nan 0.000 0.265 260 P C 0.336 177.615 177.300 -0.035 0.000 1.193 260 P CA 0.328 63.387 63.100 -0.069 0.000 0.765 260 P CB 0.625 32.288 31.700 -0.061 0.000 0.823 261 S N 1.907 117.575 115.700 -0.054 0.000 2.400 261 S HA -0.025 4.445 4.470 -0.001 0.000 0.232 261 S C 1.042 175.651 174.600 0.015 0.000 1.025 261 S CA 1.010 59.180 58.200 -0.049 0.000 0.993 261 S CB -0.741 62.404 63.200 -0.091 0.000 0.808 261 S HN 0.612 nan 8.310 nan 0.000 0.478 262 G N -0.292 108.557 108.800 0.082 0.000 2.727 262 G HA2 0.691 4.651 3.960 -0.001 0.000 0.289 262 G HA3 0.691 4.651 3.960 -0.001 0.000 0.289 262 G C -1.653 173.358 174.900 0.185 0.000 1.418 262 G CA -1.083 44.089 45.100 0.120 0.000 0.818 262 G HN 0.275 nan 8.290 nan 0.000 0.486 263 I N 0.375 121.016 120.570 0.117 0.000 2.466 263 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 263 I C -1.238 174.916 176.117 0.063 0.000 1.026 263 I CA -0.676 60.689 61.300 0.109 0.000 1.078 263 I CB 2.380 40.311 38.000 -0.116 0.000 1.249 263 I HN 0.397 nan 8.210 nan 0.000 0.429 264 F N 7.984 127.826 119.950 -0.180 0.000 2.445 264 F HA 0.461 4.987 4.527 -0.001 0.000 0.359 264 F C -0.551 175.190 175.800 -0.098 0.000 1.101 264 F CA -0.579 57.235 58.000 -0.310 0.000 1.177 264 F CB 0.813 39.425 39.000 -0.645 0.000 1.110 264 F HN 0.051 nan 8.300 nan 0.000 0.522 265 V N 7.412 127.125 119.914 -0.335 0.000 2.370 265 V HA 0.224 4.343 4.120 -0.001 0.000 0.283 265 V C -0.056 175.752 176.094 -0.477 0.000 1.023 265 V CA -1.149 60.952 62.300 -0.331 0.000 0.857 265 V CB 1.387 33.149 31.823 -0.102 0.000 0.985 265 V HN 0.689 nan 8.190 nan 0.000 0.443 266 K N 7.972 128.002 120.400 -0.617 0.000 2.383 266 K HA 0.271 4.591 4.320 -0.001 0.000 0.286 266 K C -2.237 174.441 176.600 0.130 0.000 1.051 266 K CA -1.216 54.859 56.287 -0.355 0.000 0.974 266 K CB 0.880 33.218 32.500 -0.269 0.000 0.968 266 K HN 0.423 nan 8.250 nan 0.000 0.475 267 P HA 0.032 nan 4.420 nan 0.000 0.278 267 P C 0.189 177.524 177.300 0.058 0.000 1.238 267 P CA -0.366 62.822 63.100 0.147 0.000 0.794 267 P CB 0.945 32.626 31.700 -0.032 0.000 0.955 268 I N 0.959 121.551 120.570 0.038 0.000 2.867 268 I HA 0.060 4.230 4.170 -0.001 0.000 0.265 268 I C 0.784 176.885 176.117 -0.026 0.000 1.162 268 I CA 1.223 62.520 61.300 -0.006 0.000 1.471 268 I CB -0.915 37.079 38.000 -0.010 0.000 1.123 268 I HN 0.430 nan 8.210 nan 0.000 0.440 269 N N 1.213 119.894 118.700 -0.031 0.000 2.710 269 N HA 0.232 4.972 4.740 -0.001 0.000 0.244 269 N C -1.241 174.214 175.510 -0.092 0.000 1.321 269 N CA -0.010 53.012 53.050 -0.047 0.000 0.758 269 N CB 0.862 39.338 38.487 -0.018 0.000 1.284 269 N HN 0.007 nan 8.380 nan 0.000 0.530 270 M N 3.010 122.550 119.600 -0.100 0.000 2.259 270 M HA 0.579 5.059 4.480 -0.001 0.000 0.304 270 M C -1.678 174.583 176.300 -0.065 0.000 1.019 270 M CA -0.603 54.626 55.300 -0.118 0.000 0.922 270 M CB 1.504 34.005 32.600 -0.166 0.000 1.600 270 M HN -0.016 nan 8.290 nan 0.000 0.433 271 V N 4.205 124.080 119.914 -0.064 0.000 2.735 271 V HA 0.489 4.608 4.120 -0.001 0.000 0.310 271 V C -0.523 175.557 176.094 -0.023 0.000 1.061 271 V CA -0.957 61.318 62.300 -0.042 0.000 0.913 271 V CB 2.187 33.975 31.823 -0.058 0.000 1.005 271 V HN 0.866 nan 8.190 nan 0.000 0.428 272 N N 3.772 122.468 118.700 -0.007 0.000 2.426 272 N HA 0.441 5.180 4.740 -0.001 0.000 0.275 272 N C -1.194 174.316 175.510 -0.000 0.000 1.019 272 N CA -0.362 52.692 53.050 0.006 0.000 0.941 272 N CB 1.372 39.869 38.487 0.015 0.000 1.123 272 N HN 0.622 nan 8.380 nan 0.000 0.486 273 L N 3.162 124.386 121.223 0.003 0.000 2.264 273 L HA 0.472 4.812 4.340 -0.001 0.000 0.287 273 L C 0.228 177.101 176.870 0.004 0.000 1.039 273 L CA -0.299 54.541 54.840 0.000 0.000 0.829 273 L CB 0.692 42.751 42.059 -0.000 0.000 1.211 273 L HN 0.488 nan 8.230 nan 0.000 0.427 288 E N -0.023 120.208 120.200 0.052 0.000 2.438 288 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 288 E C 1.125 177.753 176.600 0.048 0.000 1.110 288 E CA 0.766 57.182 56.400 0.027 0.000 0.893 288 E CB -0.475 29.222 29.700 -0.004 0.000 0.990 288 E HN 0.747 nan 8.360 nan 0.000 0.490 289 H N 0.272 119.336 119.070 -0.011 0.000 2.317 289 H HA -0.072 4.483 4.556 -0.001 0.000 0.304 289 H C 1.877 177.187 175.328 -0.030 0.000 1.067 289 H CA 2.346 58.382 56.048 -0.020 0.000 1.352 289 H CB -0.553 29.204 29.762 -0.008 0.000 1.398 289 H HN 0.287 nan 8.280 nan 0.000 0.510 290 F N 0.895 120.819 119.950 -0.043 0.000 2.234 290 F HA 0.065 4.592 4.527 -0.001 0.000 0.299 290 F C 2.569 178.341 175.800 -0.048 0.000 1.087 290 F CA 1.296 59.253 58.000 -0.071 0.000 1.340 290 F CB -1.200 37.858 39.000 0.096 0.000 1.031 290 F HN 0.269 nan 8.300 nan 0.000 0.500 291 L N -0.668 120.550 121.223 -0.010 0.000 2.083 291 L HA -0.260 4.080 4.340 -0.001 0.000 0.209 291 L C 2.757 179.627 176.870 0.001 0.000 1.083 291 L CA 1.658 56.503 54.840 0.009 0.000 0.752 291 L CB -0.890 41.169 42.059 0.001 0.000 0.899 291 L HN 0.462 nan 8.230 nan 0.000 0.433 292 Q N -0.811 118.957 119.800 -0.053 0.000 2.167 292 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 292 Q C 2.342 178.339 176.000 -0.004 0.000 0.970 292 Q CA 0.769 56.565 55.803 -0.011 0.000 0.855 292 Q CB 0.012 28.717 28.738 -0.055 0.000 0.911 292 Q HN 0.374 nan 8.270 nan 0.000 0.438 293 R N 0.210 120.596 120.500 -0.190 0.000 2.080 293 R HA -0.089 4.251 4.340 -0.001 0.000 0.236 293 R C 2.318 178.573 176.300 -0.076 0.000 1.137 293 R CA 1.457 57.359 56.100 -0.329 0.000 0.943 293 R CB -0.724 29.104 30.300 -0.787 0.000 0.846 293 R HN 0.168 nan 8.270 nan 0.000 0.431 294 S N 0.579 116.318 115.700 0.066 0.000 2.356 294 S HA -0.174 4.295 4.470 -0.001 0.000 0.223 294 S C 1.722 176.414 174.600 0.152 0.000 1.032 294 S CA 1.274 59.577 58.200 0.172 0.000 1.005 294 S CB -0.526 62.783 63.200 0.183 0.000 0.867 294 S HN 0.410 nan 8.310 nan 0.000 0.449 295 Y N 1.794 122.100 120.300 0.010 0.000 2.114 295 Y HA -0.316 4.234 4.550 -0.001 0.000 0.282 295 Y C 2.495 178.382 175.900 -0.021 0.000 1.165 295 Y CA 1.209 59.308 58.100 -0.002 0.000 1.148 295 Y CB -0.991 37.455 38.460 -0.025 0.000 0.972 295 Y HN 0.270 nan 8.280 nan 0.000 0.504 296 c N 0.390 118.917 118.600 -0.122 0.000 2.429 296 c HA -0.175 4.395 4.570 -0.001 0.000 0.277 296 c C 2.817 176.752 174.090 -0.259 0.000 1.262 296 c CA 1.223 57.391 56.329 -0.268 0.000 1.733 296 c CB -1.441 40.981 42.510 -0.147 0.000 2.010 296 c HN 0.661 nan 8.230 nan 0.000 0.483 297 I N 1.353 121.863 120.570 -0.101 0.000 2.163 297 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 297 I C 2.284 178.398 176.117 -0.005 0.000 1.085 297 I CA 1.466 62.754 61.300 -0.020 0.000 1.347 297 I CB -0.579 37.517 38.000 0.159 0.000 1.044 297 I HN 0.457 nan 8.210 nan 0.000 0.408 298 N N 0.719 119.431 118.700 0.020 0.000 2.142 298 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 298 N C 1.837 177.292 175.510 -0.091 0.000 1.023 298 N CA 1.057 54.137 53.050 0.050 0.000 0.852 298 N CB -0.182 38.337 38.487 0.055 0.000 0.998 298 N HN 0.271 nan 8.380 nan 0.000 0.424 299 K N 1.370 121.598 120.400 -0.286 0.000 2.057 299 K HA -0.004 4.315 4.320 -0.001 0.000 0.207 299 K C 2.218 178.660 176.600 -0.263 0.000 1.049 299 K CA 0.516 56.603 56.287 -0.333 0.000 0.931 299 K CB -0.544 31.630 32.500 -0.543 0.000 0.714 299 K HN 0.230 nan 8.250 nan 0.000 0.440 300 L N 0.584 121.611 121.223 -0.326 0.000 2.083 300 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 300 L C 2.382 179.218 176.870 -0.056 0.000 1.083 300 L CA 0.643 55.252 54.840 -0.384 0.000 0.752 300 L CB -0.443 41.027 42.059 -0.981 0.000 0.899 300 L HN -0.105 nan 8.230 nan 0.000 0.433 301 V N 0.065 120.017 119.914 0.063 0.000 2.407 301 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 301 V C 2.208 178.376 176.094 0.123 0.000 1.055 301 V CA 1.729 64.159 62.300 0.217 0.000 1.049 301 V CB -0.639 31.324 31.823 0.233 0.000 0.662 301 V HN 0.488 nan 8.190 nan 0.000 0.455 302 N N 0.238 118.955 118.700 0.027 0.000 2.106 302 N HA -0.043 4.697 4.740 -0.001 0.000 0.188 302 N C 1.768 177.249 175.510 -0.048 0.000 1.029 302 N CA 1.523 54.568 53.050 -0.009 0.000 0.848 302 N CB -0.330 38.129 38.487 -0.047 0.000 1.007 302 N HN 0.420 nan 8.380 nan 0.000 0.423 303 I N -0.354 120.136 120.570 -0.134 0.000 2.226 303 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 303 I C 1.296 177.265 176.117 -0.248 0.000 1.100 303 I CA 1.187 62.336 61.300 -0.251 0.000 1.374 303 I CB -0.233 37.510 38.000 -0.428 0.000 1.057 303 I HN 0.102 nan 8.210 nan 0.000 0.413 304 Y N 0.099 120.387 120.300 -0.020 0.000 2.511 304 Y HA -0.010 4.539 4.550 -0.001 0.000 0.279 304 Y C 0.573 176.486 175.900 0.023 0.000 1.157 304 Y CA 0.015 58.126 58.100 0.019 0.000 1.300 304 Y CB -0.426 38.090 38.460 0.094 0.000 1.052 304 Y HN 0.169 nan 8.280 nan 0.000 0.529 305 D N 0.202 120.683 120.400 0.135 0.000 2.697 305 D HA -0.038 4.602 4.640 -0.001 0.000 0.238 305 D C -0.012 176.352 176.300 0.108 0.000 1.152 305 D CA 1.492 55.548 54.000 0.093 0.000 0.666 305 D CB -1.036 39.799 40.800 0.059 0.000 1.037 305 D HN 0.610 nan 8.370 nan 0.000 0.423 306 G N -0.220 108.662 108.800 0.136 0.000 2.368 306 G HA2 0.410 4.370 3.960 -0.001 0.000 0.303 306 G HA3 0.410 4.370 3.960 -0.001 0.000 0.303 306 G C -1.218 173.717 174.900 0.058 0.000 1.590 306 G CA -0.424 44.730 45.100 0.089 0.000 0.938 306 G HN 0.422 nan 8.290 nan 0.000 0.675 307 M N 3.306 122.878 119.600 -0.045 0.000 2.080 307 M HA 0.549 5.028 4.480 -0.001 0.000 0.350 307 M C -1.334 174.737 176.300 -0.382 0.000 1.143 307 M CA -2.716 52.415 55.300 -0.282 0.000 1.064 307 M CB 1.121 33.500 32.600 -0.369 0.000 1.429 307 M HN 0.314 nan 8.290 nan 0.000 0.418 308 P HA 0.092 nan 4.420 nan 0.000 0.239 308 P C -0.097 176.866 177.300 -0.562 0.000 1.188 308 P CA 0.272 63.072 63.100 -0.500 0.000 0.794 308 P CB 0.236 31.636 31.700 -0.500 0.000 0.937 309 L N 0.902 121.642 121.223 -0.805 0.000 2.559 309 L HA 0.002 4.342 4.340 -0.001 0.000 0.282 309 L C 0.643 177.224 176.870 -0.481 0.000 1.232 309 L CA 0.723 55.165 54.840 -0.663 0.000 0.885 309 L CB -0.242 41.324 42.059 -0.823 0.000 1.131 309 L HN -0.058 nan 8.230 nan 0.000 0.498 310 K N 2.950 123.135 120.400 -0.359 0.000 2.270 310 K HA 0.444 4.763 4.320 -0.001 0.000 0.255 310 K C -1.170 175.267 176.600 -0.271 0.000 0.936 310 K CA -0.782 55.329 56.287 -0.293 0.000 0.809 310 K CB 1.712 34.103 32.500 -0.182 0.000 1.131 310 K HN 0.136 nan 8.250 nan 0.000 0.427 311 Y N 0.589 120.832 120.300 -0.096 0.000 2.326 311 Y HA 0.297 4.847 4.550 -0.000 0.000 0.333 311 Y C 0.808 176.550 175.900 -0.263 0.000 1.240 311 Y CA 0.059 58.054 58.100 -0.175 0.000 1.365 311 Y CB 1.531 39.901 38.460 -0.151 0.000 1.289 311 Y HN 0.483 nan 8.280 nan 0.000 0.548 312 S N 1.041 116.572 115.700 -0.282 0.000 2.537 312 S HA 0.404 4.874 4.470 -0.001 0.000 0.270 312 S C -0.821 173.435 174.600 -0.573 0.000 1.142 312 S CA -0.920 57.020 58.200 -0.433 0.000 0.870 312 S CB 0.619 63.502 63.200 -0.528 0.000 1.112 312 S HN 0.749 nan 8.310 nan 0.000 0.466 313 N N 2.937 121.496 118.700 -0.234 0.000 2.365 313 N HA 0.257 4.996 4.740 -0.001 0.000 0.257 313 N C -0.667 174.912 175.510 0.115 0.000 1.287 313 N CA -0.300 52.725 53.050 -0.041 0.000 0.882 313 N CB -0.254 38.224 38.487 -0.014 0.000 1.250 313 N HN 0.544 nan 8.380 nan 0.000 0.507 314 I N 1.223 121.870 120.570 0.130 0.000 2.396 314 I HA 0.186 4.356 4.170 -0.001 0.000 0.289 314 I C 0.003 176.309 176.117 0.315 0.000 1.056 314 I CA -0.142 61.263 61.300 0.174 0.000 1.365 314 I CB 0.826 38.880 38.000 0.089 0.000 1.407 314 I HN 0.139 nan 8.210 nan 0.000 0.509 315 M N 8.431 128.151 119.600 0.200 0.000 2.085 315 M HA 0.515 4.995 4.480 -0.001 0.000 0.309 315 M C -1.324 174.979 176.300 0.005 0.000 0.947 315 M CA -0.380 54.986 55.300 0.110 0.000 0.918 315 M CB 1.109 33.800 32.600 0.153 0.000 1.504 315 M HN 0.418 nan 8.290 nan 0.000 0.420 316 I N 3.252 123.787 120.570 -0.059 0.000 2.353 316 I HA 0.408 4.577 4.170 -0.001 0.000 0.293 316 I C -0.136 176.048 176.117 0.112 0.000 0.992 316 I CA -0.303 61.030 61.300 0.054 0.000 1.268 316 I CB 1.868 39.915 38.000 0.079 0.000 1.387 316 I HN 0.670 nan 8.210 nan 0.000 0.478 317 S N 4.229 120.031 115.700 0.170 0.000 2.634 317 S HA 0.343 4.813 4.470 -0.001 0.000 0.296 317 S C -0.723 173.895 174.600 0.030 0.000 1.104 317 S CA -0.664 57.598 58.200 0.104 0.000 0.920 317 S CB 2.055 65.272 63.200 0.029 0.000 1.111 317 S HN 0.602 nan 8.310 nan 0.000 0.493 318 Q N 1.304 120.868 119.800 -0.392 0.000 2.294 318 Q HA 0.321 4.660 4.340 -0.001 0.000 0.257 318 Q C -1.134 174.823 176.000 -0.073 0.000 0.955 318 Q CA -0.465 54.959 55.803 -0.631 0.000 0.936 318 Q CB 0.339 28.410 28.738 -1.113 0.000 1.188 318 Q HN 0.579 nan 8.270 nan 0.000 0.420 319 F N 4.428 124.338 119.950 -0.067 0.000 2.571 319 F HA 0.218 4.745 4.527 -0.001 0.000 0.390 319 F C 1.260 177.059 175.800 -0.003 0.000 1.043 319 F CA 1.781 59.773 58.000 -0.014 0.000 1.164 319 F CB 0.138 39.136 39.000 -0.003 0.000 1.049 319 F HN 0.867 nan 8.300 nan 0.000 0.552 320 G N 4.804 113.321 108.800 -0.472 0.000 2.159 320 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.256 320 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.256 320 G C -0.356 174.551 174.900 0.011 0.000 0.977 320 G CA 0.124 45.015 45.100 -0.347 0.000 0.652 320 G HN 0.833 nan 8.290 nan 0.000 0.531 321 F N 1.812 121.669 119.950 -0.155 0.000 2.716 321 F HA 0.590 5.117 4.527 -0.001 0.000 0.354 321 F C -2.381 173.358 175.800 -0.103 0.000 1.168 321 F CA -2.677 55.260 58.000 -0.105 0.000 1.045 321 F CB 1.821 40.743 39.000 -0.130 0.000 1.311 321 F HN -0.082 nan 8.300 nan 0.000 0.477 322 P HA -0.012 nan 4.420 nan 0.000 0.271 322 P C -1.096 176.154 177.300 -0.082 0.000 1.233 322 P CA 0.062 62.944 63.100 -0.365 0.000 0.789 322 P CB 0.290 31.811 31.700 -0.297 0.000 0.951 323 Y N 2.071 122.311 120.300 -0.100 0.000 2.810 323 Y HA 0.115 4.664 4.550 -0.000 0.000 0.332 323 Y C 1.188 177.058 175.900 -0.050 0.000 1.243 323 Y CA 0.790 58.860 58.100 -0.050 0.000 1.537 323 Y CB -0.561 37.884 38.460 -0.026 0.000 1.265 323 Y HN 0.700 nan 8.280 nan 0.000 0.572 324 A N 3.860 126.257 122.820 -0.705 0.000 2.860 324 A HA -0.357 3.962 4.320 -0.001 0.000 0.267 324 A C 1.316 178.708 177.584 -0.321 0.000 1.421 324 A CA 1.208 52.916 52.037 -0.550 0.000 0.831 324 A CB -2.572 15.938 19.000 -0.817 0.000 1.041 324 A HN 1.022 nan 8.150 nan 0.000 0.623 325 N N 0.760 119.357 118.700 -0.172 0.000 2.571 325 N HA -0.116 4.624 4.740 -0.001 0.000 0.189 325 N C 1.167 176.624 175.510 -0.088 0.000 1.154 325 N CA 1.331 54.301 53.050 -0.133 0.000 0.907 325 N CB -0.759 37.666 38.487 -0.103 0.000 0.977 325 N HN 0.926 nan 8.380 nan 0.000 0.449 326 H N -0.416 118.539 119.070 -0.192 0.000 2.535 326 H HA 0.146 4.702 4.556 -0.001 0.000 0.273 326 H C 0.252 175.557 175.328 -0.038 0.000 0.983 326 H CA 0.092 56.100 56.048 -0.066 0.000 1.238 326 H CB 0.049 29.794 29.762 -0.028 0.000 1.412 326 H HN 0.415 nan 8.280 nan 0.000 0.562 327 K N 0.000 120.024 120.400 -0.627 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 327 K CA 0.000 56.041 56.287 -0.409 0.000 0.838 327 K CB 0.000 32.191 32.500 -0.515 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543