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 2pt0_1_B DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHXE AGVGRTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.700 174.700 -0.001 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 34 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 35 V N 3.254 123.169 119.914 0.002 0.000 2.398 35 V HA 0.344 4.436 4.120 -0.047 0.000 0.286 35 V C 1.485 177.591 176.094 0.020 0.000 1.026 35 V CA -0.343 61.965 62.300 0.013 0.000 0.868 35 V CB 1.594 33.428 31.823 0.018 0.000 0.982 35 V HN 0.998 nan 8.190 nan 0.000 0.443 36 T N 2.442 117.011 114.554 0.025 0.000 2.770 36 T HA 0.010 4.332 4.350 -0.047 0.000 0.263 36 T C 0.469 175.198 174.700 0.047 0.000 1.039 36 T CA 1.106 63.224 62.100 0.029 0.000 1.142 36 T CB 0.029 68.913 68.868 0.025 0.000 0.868 36 T HN 0.622 nan 8.240 nan 0.000 0.435 37 E N 1.393 121.637 120.200 0.073 0.000 2.241 37 E HA 0.345 4.666 4.350 -0.047 0.000 0.263 37 E C -2.604 174.087 176.600 0.152 0.000 0.882 37 E CA -2.227 54.242 56.400 0.115 0.000 0.769 37 E CB 1.994 31.790 29.700 0.160 0.000 1.185 37 E HN 0.209 nan 8.360 nan 0.000 0.415 38 P HA 0.171 nan 4.420 nan 0.000 0.274 38 P C 0.138 177.474 177.300 0.058 0.000 1.246 38 P CA -0.531 62.614 63.100 0.074 0.000 0.795 38 P CB 0.805 32.512 31.700 0.011 0.000 1.006 39 V N 0.698 120.603 119.914 -0.016 0.000 2.673 39 V HA 0.280 4.372 4.120 -0.047 0.000 0.303 39 V C 1.764 177.716 176.094 -0.237 0.000 1.046 39 V CA 1.870 64.010 62.300 -0.266 0.000 1.126 39 V CB -0.353 31.367 31.823 -0.171 0.000 0.934 39 V HN 1.117 nan 8.190 nan 0.000 0.487 40 G N 3.951 112.538 108.800 -0.356 0.000 2.213 40 G HA2 -0.220 3.712 3.960 -0.047 0.000 0.226 40 G HA3 -0.220 3.712 3.960 -0.047 0.000 0.226 40 G C 0.591 175.555 174.900 0.106 0.000 0.992 40 G CA 0.245 45.316 45.100 -0.049 0.000 0.632 40 G HN 0.772 nan 8.290 nan 0.000 0.511 41 S N 0.078 115.795 115.700 0.029 0.000 2.855 41 S HA 0.381 4.822 4.470 -0.047 0.000 0.249 41 S C 1.226 175.969 174.600 0.238 0.000 1.033 41 S CA -0.265 58.013 58.200 0.131 0.000 1.038 41 S CB 0.062 63.326 63.200 0.106 0.000 0.960 41 S HN 0.348 nan 8.310 nan 0.000 0.548 42 Y N 2.028 122.430 120.300 0.169 0.000 2.193 42 Y HA -0.146 4.375 4.550 -0.049 0.000 0.285 42 Y C 2.584 178.623 175.900 0.231 0.000 1.166 42 Y CA 0.384 58.587 58.100 0.172 0.000 1.181 42 Y CB -1.160 37.383 38.460 0.139 0.000 0.976 42 Y HN 0.448 nan 8.280 nan 0.000 0.520 43 A N 0.243 123.322 122.820 0.432 0.000 2.076 43 A HA -0.215 4.076 4.320 -0.047 0.000 0.220 43 A C 2.288 179.868 177.584 -0.006 0.000 1.160 43 A CA 1.282 53.404 52.037 0.143 0.000 0.653 43 A CB -0.645 18.256 19.000 -0.164 0.000 0.801 43 A HN 0.443 nan 8.150 nan 0.000 0.455 44 R N -0.644 119.891 120.500 0.059 0.000 2.237 44 R HA -0.009 4.303 4.340 -0.047 0.000 0.219 44 R C 2.045 178.372 176.300 0.044 0.000 1.080 44 R CA 0.824 56.938 56.100 0.023 0.000 0.995 44 R CB -0.295 30.032 30.300 0.046 0.000 0.875 44 R HN 0.509 nan 8.270 nan 0.000 0.462 45 A N 0.906 123.779 122.820 0.089 0.000 2.123 45 A HA -0.012 4.280 4.320 -0.047 0.000 0.214 45 A C 0.466 178.110 177.584 0.100 0.000 1.152 45 A CA 0.359 52.447 52.037 0.086 0.000 0.728 45 A CB 0.136 19.187 19.000 0.086 0.000 0.814 45 A HN 0.095 nan 8.150 nan 0.000 0.464 46 E N 0.551 120.809 120.200 0.098 0.000 2.373 46 E HA 0.194 4.515 4.350 -0.047 0.000 0.263 46 E C -0.468 176.226 176.600 0.157 0.000 1.073 46 E CA -0.198 56.299 56.400 0.162 0.000 0.894 46 E CB 0.549 30.302 29.700 0.089 0.000 1.008 46 E HN 0.286 nan 8.360 nan 0.000 0.420 47 R N 2.641 123.310 120.500 0.282 0.000 2.198 47 R HA 0.165 4.477 4.340 -0.047 0.000 0.339 47 R C -1.753 174.725 176.300 0.296 0.000 1.020 47 R CA -1.681 54.540 56.100 0.203 0.000 0.864 47 R CB 0.625 30.997 30.300 0.121 0.000 1.105 47 R HN 0.229 nan 8.270 nan 0.000 0.463 48 P HA -0.262 nan 4.420 nan 0.000 0.216 48 P C 1.220 178.638 177.300 0.196 0.000 1.150 48 P CA 1.196 64.425 63.100 0.216 0.000 0.843 48 P CB 0.227 31.977 31.700 0.084 0.000 0.787 49 Q N -0.768 119.088 119.800 0.094 0.000 2.364 49 Q HA -0.170 4.142 4.340 -0.047 0.000 0.209 49 Q C 0.466 176.434 176.000 -0.054 0.000 0.977 49 Q CA 1.466 57.285 55.803 0.028 0.000 0.885 49 Q CB -0.944 27.797 28.738 0.006 0.000 0.941 49 Q HN 0.289 nan 8.270 nan 0.000 0.464 50 D N -0.348 119.961 120.400 -0.152 0.000 2.339 50 D HA 0.109 4.721 4.640 -0.047 0.000 0.217 50 D C -0.257 175.533 176.300 -0.850 0.000 1.050 50 D CA 0.212 53.905 54.000 -0.512 0.000 0.856 50 D CB 0.064 40.450 40.800 -0.690 0.000 0.922 50 D HN 0.287 nan 8.370 nan 0.000 0.518 51 F N 0.665 120.626 119.950 0.019 0.000 2.815 51 F HA 0.225 4.724 4.527 -0.048 0.000 0.335 51 F C 0.511 176.313 175.800 0.004 0.000 1.179 51 F CA -0.733 57.272 58.000 0.009 0.000 1.204 51 F CB 0.235 39.297 39.000 0.103 0.000 1.050 51 F HN -0.343 nan 8.300 nan 0.000 0.510 52 E N 1.074 121.339 120.200 0.107 0.000 2.415 52 E HA 0.271 4.593 4.350 -0.047 0.000 0.262 52 E C 0.867 177.502 176.600 0.059 0.000 1.038 52 E CA -0.165 56.297 56.400 0.104 0.000 0.921 52 E CB 0.772 30.532 29.700 0.101 0.000 0.950 52 E HN 0.361 nan 8.360 nan 0.000 0.438 53 G N 1.310 110.094 108.800 -0.026 0.000 2.414 53 G HA2 0.151 4.083 3.960 -0.047 0.000 0.236 53 G HA3 0.151 4.083 3.960 -0.047 0.000 0.236 53 G C -0.034 174.525 174.900 -0.568 0.000 1.293 53 G CA -0.164 44.577 45.100 -0.599 0.000 0.869 53 G HN 0.638 nan 8.290 nan 0.000 0.556 54 F N -0.080 119.252 119.950 -1.030 0.000 2.975 54 F HA 0.584 5.082 4.527 -0.048 0.000 0.366 54 F C -0.332 175.014 175.800 -0.756 0.000 1.071 54 F CA -0.692 56.927 58.000 -0.636 0.000 1.102 54 F CB 0.202 39.057 39.000 -0.242 0.000 1.176 54 F HN 0.564 nan 8.300 nan 0.000 0.545 55 V N 0.058 118.999 119.914 -1.621 0.000 3.147 55 V HA 0.367 4.458 4.120 -0.047 0.000 0.299 55 V C -1.918 173.797 176.094 -0.632 0.000 1.302 55 V CA -1.171 60.660 62.300 -0.782 0.000 1.015 55 V CB 1.960 33.549 31.823 -0.390 0.000 1.086 55 V HN 0.273 nan 8.190 nan 0.000 0.437 56 W N 5.155 126.441 121.300 -0.023 0.000 2.416 56 W HA 0.530 5.162 4.660 -0.048 0.000 0.318 56 W C 0.702 177.135 176.519 -0.143 0.000 1.150 56 W CA -0.187 57.200 57.345 0.070 0.000 1.392 56 W CB 0.607 30.145 29.460 0.131 0.000 1.311 56 W HN 0.487 nan 8.180 nan 0.000 0.436 57 R N 3.815 124.365 120.500 0.083 0.000 2.390 57 R HA 0.267 4.578 4.340 -0.047 0.000 0.291 57 R C -0.425 175.858 176.300 -0.028 0.000 1.070 57 R CA -0.920 55.132 56.100 -0.080 0.000 1.014 57 R CB 0.647 30.841 30.300 -0.178 0.000 1.007 57 R HN 0.477 nan 8.270 nan 0.000 0.466 58 L N 4.950 126.123 121.223 -0.084 0.000 2.369 58 L HA 0.109 4.421 4.340 -0.047 0.000 0.279 58 L C 0.074 176.903 176.870 -0.069 0.000 1.108 58 L CA 0.542 55.341 54.840 -0.069 0.000 0.852 58 L CB 0.961 42.976 42.059 -0.073 0.000 1.169 58 L HN 0.721 nan 8.230 nan 0.000 0.452 59 D N 3.015 123.374 120.400 -0.067 0.000 2.289 59 D HA 0.030 4.641 4.640 -0.047 0.000 0.207 59 D C 0.123 176.392 176.300 -0.052 0.000 0.966 59 D CA 0.854 54.810 54.000 -0.073 0.000 0.868 59 D CB 0.121 40.853 40.800 -0.114 0.000 0.943 59 D HN 0.545 nan 8.370 nan 0.000 0.514 60 N N 0.374 119.055 118.700 -0.032 0.000 2.635 60 N HA -0.048 4.664 4.740 -0.047 0.000 0.260 60 N C -0.945 174.570 175.510 0.009 0.000 1.078 60 N CA -0.200 52.851 53.050 0.002 0.000 1.012 60 N CB 1.768 40.274 38.487 0.031 0.000 1.677 60 N HN -0.257 nan 8.380 nan 0.000 0.514 61 D N 1.734 122.140 120.400 0.011 0.000 2.363 61 D HA 0.126 4.738 4.640 -0.047 0.000 0.226 61 D C 1.206 177.518 176.300 0.020 0.000 1.020 61 D CA 0.955 54.961 54.000 0.010 0.000 0.892 61 D CB -0.412 40.392 40.800 0.007 0.000 0.900 61 D HN 0.869 nan 8.370 nan 0.000 0.531 62 G N 0.675 109.495 108.800 0.032 0.000 2.187 62 G HA2 -0.426 3.505 3.960 -0.047 0.000 0.261 62 G HA3 -0.426 3.505 3.960 -0.047 0.000 0.261 62 G C 1.010 175.924 174.900 0.023 0.000 1.000 62 G CA 0.741 45.862 45.100 0.036 0.000 0.718 62 G HN 0.483 nan 8.290 nan 0.000 0.519 63 K N -0.442 119.970 120.400 0.020 0.000 2.228 63 K HA 0.068 4.359 4.320 -0.047 0.000 0.202 63 K C 1.061 177.669 176.600 0.012 0.000 1.051 63 K CA 0.694 56.989 56.287 0.014 0.000 0.960 63 K CB 0.094 32.602 32.500 0.014 0.000 0.743 63 K HN 0.456 nan 8.250 nan 0.000 0.458 64 E N -0.237 119.973 120.200 0.018 0.000 2.250 64 E HA 0.186 4.508 4.350 -0.047 0.000 0.265 64 E C 0.601 177.201 176.600 0.000 0.000 1.033 64 E CA -0.119 56.288 56.400 0.013 0.000 0.888 64 E CB 1.485 31.200 29.700 0.025 0.000 1.151 64 E HN 0.037 nan 8.360 nan 0.000 0.412 65 A N 1.841 124.651 122.820 -0.017 0.000 1.968 65 A HA 0.034 4.325 4.320 -0.047 0.000 0.217 65 A C 0.932 178.473 177.584 -0.072 0.000 1.169 65 A CA 0.972 52.982 52.037 -0.046 0.000 0.638 65 A CB 0.032 18.997 19.000 -0.058 0.000 0.812 65 A HN 0.431 nan 8.150 nan 0.000 0.446 66 L N -0.550 120.639 121.223 -0.057 0.000 2.301 66 L HA 0.413 4.724 4.340 -0.047 0.000 0.264 66 L C -2.406 174.482 176.870 0.030 0.000 1.016 66 L CA -2.647 52.142 54.840 -0.086 0.000 0.821 66 L CB 2.204 44.163 42.059 -0.168 0.000 1.346 66 L HN -0.024 nan 8.230 nan 0.000 0.429 67 P HA 0.175 nan 4.420 nan 0.000 0.274 67 P C -1.005 176.420 177.300 0.209 0.000 1.256 67 P CA -0.616 62.605 63.100 0.201 0.000 0.795 67 P CB 0.625 32.539 31.700 0.357 0.000 1.038 68 R N 1.043 121.656 120.500 0.189 0.000 2.707 68 R HA 0.124 4.436 4.340 -0.047 0.000 0.270 68 R C 0.947 177.387 176.300 0.233 0.000 1.083 68 R CA -0.169 56.038 56.100 0.178 0.000 1.182 68 R CB -0.875 29.503 30.300 0.131 0.000 1.084 68 R HN 0.591 nan 8.270 nan 0.000 0.528 69 N N 0.001 118.826 118.700 0.208 0.000 2.714 69 N HA -0.260 4.451 4.740 -0.047 0.000 0.250 69 N C -0.439 175.226 175.510 0.258 0.000 1.117 69 N CA 0.679 53.852 53.050 0.205 0.000 0.719 69 N CB -1.317 37.277 38.487 0.177 0.000 1.081 69 N HN 0.450 nan 8.380 nan 0.000 0.557 70 F N 2.532 122.588 119.950 0.177 0.000 2.538 70 F HA 0.164 4.663 4.527 -0.047 0.000 0.371 70 F C 1.088 177.002 175.800 0.191 0.000 1.087 70 F CA -0.005 58.126 58.000 0.217 0.000 1.250 70 F CB 0.489 39.594 39.000 0.175 0.000 1.110 70 F HN 0.113 nan 8.300 nan 0.000 0.570 71 R N 3.155 123.329 120.500 -0.544 0.000 2.663 71 R HA 0.634 4.946 4.340 -0.047 0.000 0.267 71 R C -1.601 174.496 176.300 -0.338 0.000 1.038 71 R CA -0.819 55.083 56.100 -0.330 0.000 0.886 71 R CB 1.429 31.685 30.300 -0.074 0.000 1.249 71 R HN 0.639 nan 8.270 nan 0.000 0.463 72 T N -2.074 112.405 114.554 -0.125 0.000 2.901 72 T HA 0.268 4.590 4.350 -0.047 0.000 0.293 72 T C 0.881 175.655 174.700 0.122 0.000 1.084 72 T CA -0.302 61.859 62.100 0.102 0.000 1.008 72 T CB 1.792 70.844 68.868 0.307 0.000 1.170 72 T HN 0.648 nan 8.240 nan 0.000 0.509 73 S N 0.265 116.046 115.700 0.136 0.000 2.547 73 S HA 0.104 4.546 4.470 -0.047 0.000 0.235 73 S C 1.917 176.585 174.600 0.113 0.000 0.980 73 S CA 0.314 58.560 58.200 0.077 0.000 0.941 73 S CB -0.668 62.530 63.200 -0.004 0.000 0.763 73 S HN 1.051 nan 8.310 nan 0.000 0.532 74 A N 1.040 123.975 122.820 0.191 0.000 2.178 74 A HA 0.216 4.508 4.320 -0.047 0.000 0.211 74 A C 0.294 177.952 177.584 0.124 0.000 1.157 74 A CA -0.117 52.029 52.037 0.180 0.000 0.780 74 A CB -0.148 19.006 19.000 0.257 0.000 0.828 74 A HN 0.401 nan 8.150 nan 0.000 0.476 75 D N 0.735 121.198 120.400 0.105 0.000 2.382 75 D HA 0.441 5.053 4.640 -0.047 0.000 0.240 75 D C 0.497 176.830 176.300 0.055 0.000 1.146 75 D CA 0.562 54.607 54.000 0.075 0.000 0.897 75 D CB 0.851 41.685 40.800 0.057 0.000 1.197 75 D HN 0.309 nan 8.370 nan 0.000 0.432 76 A N 1.543 124.391 122.820 0.046 0.000 2.386 76 A HA 0.349 4.641 4.320 -0.047 0.000 0.248 76 A C 0.206 177.804 177.584 0.023 0.000 1.082 76 A CA -0.469 51.588 52.037 0.033 0.000 0.789 76 A CB 0.094 19.111 19.000 0.030 0.000 1.025 76 A HN 0.542 nan 8.150 nan 0.000 0.490 77 L N 1.493 122.727 121.223 0.018 0.000 2.380 77 L HA 0.410 4.722 4.340 -0.047 0.000 0.273 77 L C 0.693 177.564 176.870 0.002 0.000 1.138 77 L CA -0.225 54.622 54.840 0.012 0.000 0.832 77 L CB 0.531 42.604 42.059 0.024 0.000 1.124 77 L HN 0.769 nan 8.230 nan 0.000 0.454 78 R N 1.317 121.805 120.500 -0.020 0.000 2.797 78 R HA 0.664 4.975 4.340 -0.047 0.000 0.251 78 R C -0.382 175.905 176.300 -0.022 0.000 1.107 78 R CA -0.447 55.639 56.100 -0.024 0.000 1.084 78 R CB 1.362 31.636 30.300 -0.043 0.000 1.205 78 R HN 0.740 nan 8.270 nan 0.000 0.515 79 A N 2.482 125.295 122.820 -0.011 0.000 2.445 79 A HA 0.297 4.589 4.320 -0.047 0.000 0.242 79 A C -1.965 175.617 177.584 -0.004 0.000 1.075 79 A CA -0.879 51.162 52.037 0.007 0.000 0.777 79 A CB -0.534 18.470 19.000 0.007 0.000 1.013 79 A HN 0.510 nan 8.150 nan 0.000 0.493 80 P HA 0.155 nan 4.420 nan 0.000 0.274 80 P C -0.565 176.821 177.300 0.144 0.000 1.231 80 P CA -0.200 62.982 63.100 0.137 0.000 0.790 80 P CB 0.541 32.290 31.700 0.082 0.000 0.951 81 E N 1.519 121.923 120.200 0.340 0.000 2.360 81 E HA -0.004 4.317 4.350 -0.047 0.000 0.269 81 E C 1.276 177.821 176.600 -0.090 0.000 1.022 81 E CA -0.453 56.007 56.400 0.100 0.000 0.887 81 E CB 0.520 30.305 29.700 0.141 0.000 0.990 81 E HN 0.281 nan 8.360 nan 0.000 0.426 82 K N 2.982 123.280 120.400 -0.171 0.000 2.103 82 K HA -0.217 4.074 4.320 -0.047 0.000 0.207 82 K C 1.766 178.087 176.600 -0.465 0.000 1.048 82 K CA 1.496 57.610 56.287 -0.288 0.000 0.930 82 K CB -0.217 32.144 32.500 -0.232 0.000 0.716 82 K HN 0.514 nan 8.250 nan 0.000 0.444 83 K N -0.286 119.834 120.400 -0.466 0.000 2.281 83 K HA -0.094 4.197 4.320 -0.047 0.000 0.203 83 K C 1.645 177.940 176.600 -0.508 0.000 1.046 83 K CA 1.302 57.286 56.287 -0.504 0.000 0.938 83 K CB -0.348 31.782 32.500 -0.618 0.000 0.737 83 K HN 0.067 nan 8.250 nan 0.000 0.458 84 F N 0.919 120.646 119.950 -0.372 0.000 2.789 84 F HA 0.137 4.637 4.527 -0.044 0.000 0.300 84 F C 0.009 175.708 175.800 -0.169 0.000 1.132 84 F CA -0.263 57.473 58.000 -0.441 0.000 1.404 84 F CB -0.199 38.251 39.000 -0.917 0.000 1.114 84 F HN 0.110 nan 8.300 nan 0.000 0.584 85 H N 0.929 119.944 119.070 -0.092 0.000 2.604 85 H HA -0.146 4.402 4.556 -0.014 0.000 0.321 85 H C 0.155 175.429 175.328 -0.091 0.000 1.132 85 H CA 0.245 56.257 56.048 -0.060 0.000 1.129 85 H CB -1.719 28.040 29.762 -0.006 0.000 1.526 85 H HN 0.282 nan 8.280 nan 0.000 0.415 86 L N 0.001 121.152 121.223 -0.120 0.000 2.440 86 L HA 0.286 4.597 4.340 -0.047 0.000 0.262 86 L C 1.147 178.042 176.870 0.042 0.000 1.072 86 L CA -0.674 54.085 54.840 -0.134 0.000 0.798 86 L CB 0.597 42.378 42.059 -0.464 0.000 1.307 86 L HN 0.058 nan 8.230 nan 0.000 0.475 87 D N 0.157 120.676 120.400 0.198 0.000 2.393 87 D HA 0.247 4.858 4.640 -0.047 0.000 0.232 87 D C 0.597 177.036 176.300 0.231 0.000 1.192 87 D CA -0.178 53.935 54.000 0.187 0.000 0.882 87 D CB 1.656 42.553 40.800 0.163 0.000 1.038 87 D HN 0.556 nan 8.370 nan 0.000 0.499 88 A N 3.456 126.355 122.820 0.132 0.000 2.125 88 A HA 0.030 4.322 4.320 -0.047 0.000 0.219 88 A C 1.846 179.495 177.584 0.108 0.000 1.156 88 A CA 1.414 53.518 52.037 0.112 0.000 0.671 88 A CB -0.071 18.962 19.000 0.054 0.000 0.794 88 A HN 0.568 nan 8.150 nan 0.000 0.459 89 A N -2.089 120.797 122.820 0.110 0.000 2.238 89 A HA 0.310 4.602 4.320 -0.047 0.000 0.210 89 A C 0.647 178.282 177.584 0.086 0.000 1.179 89 A CA -0.210 51.874 52.037 0.077 0.000 0.827 89 A CB -0.318 18.718 19.000 0.060 0.000 0.856 89 A HN 0.480 nan 8.150 nan 0.000 0.488 90 Y N 0.532 120.827 120.300 -0.008 0.000 2.377 90 Y HA 0.389 4.912 4.550 -0.045 0.000 0.330 90 Y C -0.351 175.506 175.900 -0.073 0.000 1.108 90 Y CA -0.291 57.753 58.100 -0.093 0.000 1.308 90 Y CB 0.835 39.140 38.460 -0.258 0.000 1.216 90 Y HN -0.088 nan 8.280 nan 0.000 0.518 91 V N 9.537 128.995 119.914 -0.759 0.000 2.293 91 V HA 0.293 4.384 4.120 -0.047 0.000 0.275 91 V C -2.018 173.619 176.094 -0.761 0.000 1.021 91 V CA -1.746 60.241 62.300 -0.521 0.000 0.815 91 V CB 0.745 32.393 31.823 -0.291 0.000 1.025 91 V HN 0.729 nan 8.190 nan 0.000 0.448 92 P HA 0.142 nan 4.420 nan 0.000 0.274 92 P C 0.033 177.252 177.300 -0.136 0.000 1.231 92 P CA 0.011 62.958 63.100 -0.256 0.000 0.790 92 P CB 1.096 32.841 31.700 0.075 0.000 0.951 93 S N 1.478 117.136 115.700 -0.069 0.000 2.562 93 S HA 0.062 4.504 4.470 -0.047 0.000 0.281 93 S C 0.997 175.595 174.600 -0.002 0.000 1.333 93 S CA -0.297 57.883 58.200 -0.034 0.000 1.052 93 S CB -0.150 63.048 63.200 -0.003 0.000 0.884 93 S HN 0.343 nan 8.310 nan 0.000 0.506 94 R N 1.529 122.026 120.500 -0.004 0.000 2.393 94 R HA 0.129 4.441 4.340 -0.047 0.000 0.244 94 R C -0.109 176.198 176.300 0.012 0.000 0.920 94 R CA -0.171 55.935 56.100 0.010 0.000 1.076 94 R CB 0.092 30.397 30.300 0.009 0.000 1.119 94 R HN 0.691 nan 8.270 nan 0.000 0.524 95 E N 0.652 120.858 120.200 0.010 0.000 2.694 95 E HA -0.079 4.243 4.350 -0.047 0.000 0.250 95 E C 1.023 177.628 176.600 0.009 0.000 0.963 95 E CA 1.443 57.849 56.400 0.010 0.000 0.949 95 E CB 0.054 29.762 29.700 0.013 0.000 0.911 95 E HN 0.410 nan 8.360 nan 0.000 0.500 96 G N 4.245 113.044 108.800 -0.001 0.000 2.205 96 G HA2 -0.369 3.562 3.960 -0.047 0.000 0.261 96 G HA3 -0.369 3.562 3.960 -0.047 0.000 0.261 96 G C 0.971 175.851 174.900 -0.034 0.000 0.980 96 G CA 0.586 45.676 45.100 -0.017 0.000 0.632 96 G HN 0.560 nan 8.290 nan 0.000 0.533 97 M N -0.003 119.590 119.600 -0.012 0.000 2.175 97 M HA -0.002 4.450 4.480 -0.047 0.000 0.264 97 M C 1.997 178.285 176.300 -0.020 0.000 1.063 97 M CA 1.954 57.247 55.300 -0.011 0.000 1.119 97 M CB -0.358 32.254 32.600 0.019 0.000 1.377 97 M HN 0.092 nan 8.290 nan 0.000 0.415 98 D N 0.623 121.023 120.400 -0.000 0.000 2.218 98 D HA -0.082 4.530 4.640 -0.047 0.000 0.204 98 D C 1.584 177.856 176.300 -0.046 0.000 0.976 98 D CA 1.339 55.359 54.000 0.035 0.000 0.853 98 D CB 0.019 40.852 40.800 0.054 0.000 0.939 98 D HN 0.361 nan 8.370 nan 0.000 0.481 99 A N -0.242 122.465 122.820 -0.190 0.000 2.348 99 A HA 0.127 4.418 4.320 -0.047 0.000 0.224 99 A C 1.789 178.927 177.584 -0.742 0.000 1.227 99 A CA -0.183 51.566 52.037 -0.481 0.000 0.885 99 A CB -0.029 18.838 19.000 -0.222 0.000 0.933 99 A HN 0.143 nan 8.150 nan 0.000 0.506 100 L N -0.460 120.507 121.223 -0.428 0.000 2.056 100 L HA -0.077 4.235 4.340 -0.047 0.000 0.207 100 L C 0.386 177.034 176.870 -0.369 0.000 1.078 100 L CA 1.884 56.548 54.840 -0.294 0.000 0.749 100 L CB -0.765 41.211 42.059 -0.138 0.000 0.901 100 L HN 0.656 nan 8.230 nan 0.000 0.433 101 H N -0.223 118.581 119.070 -0.442 0.000 2.750 101 H HA -0.127 4.400 4.556 -0.047 0.000 0.327 101 H C -0.159 174.216 175.328 -1.587 0.000 1.199 101 H CA 0.963 56.322 56.048 -1.150 0.000 1.149 101 H CB -2.478 26.972 29.762 -0.521 0.000 1.543 101 H HN 0.591 nan 8.280 nan 0.000 0.427 102 I N -2.400 117.569 120.570 -1.001 0.000 2.969 102 I HA 0.829 4.971 4.170 -0.047 0.000 0.307 102 I C -0.085 176.013 176.117 -0.032 0.000 1.149 102 I CA -0.762 60.242 61.300 -0.493 0.000 1.008 102 I CB 2.982 41.000 38.000 0.030 0.000 1.232 102 I HN 0.197 nan 8.210 nan 0.000 0.435 103 S N 1.665 117.547 115.700 0.304 0.000 2.656 103 S HA 0.981 5.423 4.470 -0.047 0.000 0.273 103 S C -0.574 174.151 174.600 0.208 0.000 1.168 103 S CA -0.401 58.015 58.200 0.360 0.000 0.817 103 S CB 1.464 65.061 63.200 0.662 0.000 1.146 103 S HN 1.361 nan 8.310 nan 0.000 0.475 104 G N -0.305 108.538 108.800 0.072 0.000 2.692 104 G HA2 0.799 4.730 3.960 -0.047 0.000 0.291 104 G HA3 0.799 4.730 3.960 -0.047 0.000 0.291 104 G C -0.955 174.052 174.900 0.178 0.000 1.423 104 G CA -0.172 44.925 45.100 -0.006 0.000 0.843 104 G HN 1.827 nan 8.290 nan 0.000 0.486 105 S N -1.080 114.783 115.700 0.272 0.000 2.636 105 S HA 0.791 5.233 4.470 -0.047 0.000 0.266 105 S C -0.287 174.541 174.600 0.380 0.000 1.147 105 S CA -0.381 58.089 58.200 0.451 0.000 0.815 105 S CB 1.165 64.829 63.200 0.772 0.000 1.119 105 S HN 0.941 nan 8.310 nan 0.000 0.470 106 S N 0.395 116.286 115.700 0.318 0.000 2.623 106 S HA 0.840 5.281 4.470 -0.047 0.000 0.278 106 S C 0.760 175.466 174.600 0.176 0.000 1.148 106 S CA -0.213 58.114 58.200 0.212 0.000 1.028 106 S CB 0.174 63.460 63.200 0.143 0.000 1.145 106 S HN 1.297 nan 8.310 nan 0.000 0.523 107 A N 0.404 123.224 122.820 0.001 0.000 2.448 107 A HA 0.550 4.842 4.320 -0.047 0.000 0.239 107 A C -0.431 177.034 177.584 -0.198 0.000 1.080 107 A CA 0.063 51.920 52.037 -0.299 0.000 0.779 107 A CB -0.609 18.243 19.000 -0.247 0.000 1.026 107 A HN 0.610 nan 8.150 nan 0.000 0.499 108 F N -1.359 118.622 119.950 0.052 0.000 2.643 108 F HA 0.720 5.219 4.527 -0.047 0.000 0.314 108 F C 0.310 176.197 175.800 0.146 0.000 1.096 108 F CA -0.636 57.405 58.000 0.068 0.000 0.953 108 F CB 0.704 39.720 39.000 0.027 0.000 1.345 108 F HN 0.646 nan 8.300 nan 0.000 0.468 109 T N -2.406 112.371 114.554 0.373 0.000 2.847 109 T HA 0.429 4.750 4.350 -0.047 0.000 0.279 109 T C -2.274 172.592 174.700 0.277 0.000 0.984 109 T CA -1.828 60.468 62.100 0.325 0.000 0.988 109 T CB 1.503 70.468 68.868 0.162 0.000 1.040 109 T HN 0.397 nan 8.240 nan 0.000 0.528 110 P HA -0.009 nan 4.420 nan 0.000 0.215 110 P C 1.650 178.904 177.300 -0.077 0.000 1.153 110 P CA 1.434 64.483 63.100 -0.085 0.000 0.853 110 P CB -0.306 31.283 31.700 -0.185 0.000 0.788 111 A N -0.412 122.384 122.820 -0.040 0.000 1.933 111 A HA -0.256 4.036 4.320 -0.047 0.000 0.218 111 A C 2.226 179.762 177.584 -0.080 0.000 1.175 111 A CA 1.575 53.575 52.037 -0.061 0.000 0.628 111 A CB -1.292 17.685 19.000 -0.038 0.000 0.814 111 A HN 0.192 nan 8.150 nan 0.000 0.444 112 Q N -1.194 118.584 119.800 -0.036 0.000 2.124 112 Q HA -0.129 4.182 4.340 -0.047 0.000 0.202 112 Q C 2.042 177.922 176.000 -0.199 0.000 0.977 112 Q CA 1.359 57.123 55.803 -0.065 0.000 0.850 112 Q CB -0.289 28.481 28.738 0.055 0.000 0.901 112 Q HN 0.566 nan 8.270 nan 0.000 0.429 113 L N 1.193 122.254 121.223 -0.270 0.000 2.083 113 L HA -0.169 4.143 4.340 -0.047 0.000 0.209 113 L C 1.825 178.470 176.870 -0.375 0.000 1.083 113 L CA 1.786 56.294 54.840 -0.554 0.000 0.752 113 L CB -0.166 41.480 42.059 -0.690 0.000 0.899 113 L HN -0.002 nan 8.230 nan 0.000 0.433 114 K N -0.683 119.565 120.400 -0.254 0.000 2.097 114 K HA -0.135 4.156 4.320 -0.047 0.000 0.206 114 K C 1.850 178.320 176.600 -0.217 0.000 1.049 114 K CA 1.320 57.482 56.287 -0.208 0.000 0.933 114 K CB -0.202 32.206 32.500 -0.154 0.000 0.717 114 K HN 0.382 nan 8.250 nan 0.000 0.442 115 N N 0.625 119.191 118.700 -0.223 0.000 2.120 115 N HA -0.126 4.586 4.740 -0.047 0.000 0.188 115 N C 1.863 177.184 175.510 -0.316 0.000 1.024 115 N CA 0.883 53.793 53.050 -0.233 0.000 0.852 115 N CB -0.394 37.965 38.487 -0.213 0.000 1.003 115 N HN -0.062 nan 8.380 nan 0.000 0.424 116 V N 1.636 121.309 119.914 -0.402 0.000 2.295 116 V HA -0.198 3.894 4.120 -0.047 0.000 0.246 116 V C 2.412 178.288 176.094 -0.362 0.000 1.049 116 V CA 1.825 63.824 62.300 -0.501 0.000 1.024 116 V CB -0.971 30.498 31.823 -0.591 0.000 0.648 116 V HN 0.297 nan 8.190 nan 0.000 0.447 117 A N -0.113 122.516 122.820 -0.319 0.000 1.908 117 A HA -0.155 4.137 4.320 -0.047 0.000 0.218 117 A C 2.415 179.868 177.584 -0.220 0.000 1.181 117 A CA 2.216 54.104 52.037 -0.249 0.000 0.627 117 A CB -0.782 18.091 19.000 -0.211 0.000 0.818 117 A HN 0.584 nan 8.150 nan 0.000 0.445 118 A N -0.516 122.180 122.820 -0.205 0.000 1.877 118 A HA -0.155 4.136 4.320 -0.047 0.000 0.216 118 A C 2.147 179.624 177.584 -0.178 0.000 1.186 118 A CA 1.833 53.767 52.037 -0.171 0.000 0.620 118 A CB -0.448 18.462 19.000 -0.150 0.000 0.822 118 A HN 0.507 nan 8.150 nan 0.000 0.443 119 K N -0.530 119.750 120.400 -0.200 0.000 2.032 119 K HA -0.072 4.220 4.320 -0.047 0.000 0.209 119 K C 1.852 178.326 176.600 -0.209 0.000 1.048 119 K CA 1.512 57.695 56.287 -0.173 0.000 0.927 119 K CB -0.351 32.040 32.500 -0.181 0.000 0.712 119 K HN 0.508 nan 8.250 nan 0.000 0.441 120 L N 0.175 121.224 121.223 -0.291 0.000 2.217 120 L HA -0.112 4.199 4.340 -0.047 0.000 0.211 120 L C 2.425 179.023 176.870 -0.453 0.000 1.107 120 L CA 0.601 55.124 54.840 -0.529 0.000 0.783 120 L CB -0.295 41.375 42.059 -0.649 0.000 0.919 120 L HN 0.070 nan 8.230 nan 0.000 0.442 121 R N 1.083 121.414 120.500 -0.282 0.000 2.152 121 R HA -0.151 4.161 4.340 -0.047 0.000 0.232 121 R C 1.852 178.052 176.300 -0.168 0.000 1.117 121 R CA 1.333 57.314 56.100 -0.199 0.000 0.981 121 R CB -0.337 29.875 30.300 -0.147 0.000 0.870 121 R HN 0.389 nan 8.270 nan 0.000 0.451 122 E N -0.120 119.980 120.200 -0.166 0.000 2.338 122 E HA -0.121 4.200 4.350 -0.047 0.000 0.197 122 E C 1.066 177.598 176.600 -0.113 0.000 1.007 122 E CA 0.876 57.206 56.400 -0.116 0.000 0.849 122 E CB 0.130 29.774 29.700 -0.093 0.000 0.774 122 E HN 0.379 nan 8.360 nan 0.000 0.506 123 K N -0.230 120.056 120.400 -0.189 0.000 2.353 123 K HA 0.100 4.392 4.320 -0.047 0.000 0.195 123 K C 0.540 177.069 176.600 -0.118 0.000 1.031 123 K CA 0.232 56.426 56.287 -0.154 0.000 1.079 123 K CB 1.203 33.533 32.500 -0.283 0.000 0.857 123 K HN -0.126 nan 8.250 nan 0.000 0.535 124 T N -1.643 112.828 114.554 -0.139 0.000 2.840 124 T HA 0.481 4.803 4.350 -0.047 0.000 0.317 124 T C -1.315 173.352 174.700 -0.054 0.000 1.401 124 T CA -0.474 61.579 62.100 -0.078 0.000 1.028 124 T CB 1.843 70.699 68.868 -0.019 0.000 1.317 124 T HN -0.047 nan 8.240 nan 0.000 0.495 125 A N 1.325 124.132 122.820 -0.022 0.000 2.470 125 A HA 0.690 4.982 4.320 -0.047 0.000 0.251 125 A C 0.975 178.561 177.584 0.004 0.000 1.245 125 A CA 0.443 52.472 52.037 -0.015 0.000 0.932 125 A CB -0.248 18.747 19.000 -0.008 0.000 1.037 125 A HN 0.998 nan 8.150 nan 0.000 0.522 126 G N 0.486 109.303 108.800 0.028 0.000 2.537 126 G HA2 0.547 4.478 3.960 -0.047 0.000 0.297 126 G HA3 0.547 4.478 3.960 -0.047 0.000 0.297 126 G C -2.737 172.201 174.900 0.063 0.000 1.310 126 G CA -1.681 43.453 45.100 0.057 0.000 1.027 126 G HN 0.110 nan 8.290 nan 0.000 0.505 127 P HA 0.269 nan 4.420 nan 0.000 0.275 127 P C -0.696 176.671 177.300 0.112 0.000 1.227 127 P CA 0.072 63.183 63.100 0.018 0.000 0.781 127 P CB 1.360 33.042 31.700 -0.030 0.000 0.906 128 I N 3.595 124.181 120.570 0.028 0.000 2.339 128 I HA 0.250 4.392 4.170 -0.047 0.000 0.290 128 I C -0.119 176.059 176.117 0.102 0.000 0.994 128 I CA -0.848 60.551 61.300 0.165 0.000 1.191 128 I CB 0.635 38.662 38.000 0.046 0.000 1.343 128 I HN 0.263 nan 8.210 nan 0.000 0.458 129 Y N 3.578 124.015 120.300 0.228 0.000 2.342 129 Y HA 0.236 4.758 4.550 -0.047 0.000 0.334 129 Y C 0.253 176.291 175.900 0.229 0.000 1.067 129 Y CA -0.764 57.469 58.100 0.222 0.000 1.128 129 Y CB 1.004 39.618 38.460 0.257 0.000 1.200 129 Y HN 0.452 nan 8.280 nan 0.000 0.464 130 D N 2.797 123.421 120.400 0.374 0.000 2.411 130 D HA 0.229 4.841 4.640 -0.047 0.000 0.225 130 D C -1.188 175.285 176.300 0.288 0.000 1.156 130 D CA -0.181 54.062 54.000 0.406 0.000 0.874 130 D CB 0.596 41.669 40.800 0.455 0.000 1.034 130 D HN 0.221 nan 8.370 nan 0.000 0.502 131 V N 4.729 124.743 119.914 0.166 0.000 2.320 131 V HA 0.135 4.227 4.120 -0.047 0.000 0.265 131 V C 0.315 176.353 176.094 -0.092 0.000 1.048 131 V CA -0.787 61.479 62.300 -0.056 0.000 0.865 131 V CB 0.901 32.573 31.823 -0.252 0.000 1.043 131 V HN 0.516 nan 8.190 nan 0.000 0.474 132 D N 4.893 125.167 120.400 -0.210 0.000 2.352 132 D HA 0.204 4.815 4.640 -0.047 0.000 0.245 132 D C 0.639 176.708 176.300 -0.385 0.000 1.224 132 D CA -0.072 53.749 54.000 -0.298 0.000 0.879 132 D CB 1.260 42.099 40.800 0.065 0.000 1.057 132 D HN 0.468 nan 8.370 nan 0.000 0.491 133 L N 3.574 124.508 121.223 -0.482 0.000 2.629 133 L HA 0.213 4.525 4.340 -0.047 0.000 0.230 133 L C 0.833 177.524 176.870 -0.299 0.000 1.151 133 L CA -0.074 54.511 54.840 -0.426 0.000 0.924 133 L CB -0.041 41.753 42.059 -0.442 0.000 1.137 133 L HN 0.044 nan 8.230 nan 0.000 0.457 134 R N 0.511 120.859 120.500 -0.253 0.000 2.221 134 R HA 0.105 4.417 4.340 -0.047 0.000 0.327 134 R C 0.811 177.090 176.300 -0.035 0.000 1.033 134 R CA -0.157 55.840 56.100 -0.172 0.000 0.887 134 R CB 1.330 31.427 30.300 -0.339 0.000 1.057 134 R HN 0.127 nan 8.270 nan 0.000 0.455 135 Q N 2.537 122.312 119.800 -0.041 0.000 2.137 135 Q HA -0.086 4.226 4.340 -0.047 0.000 0.198 135 Q C 0.214 176.250 176.000 0.061 0.000 0.960 135 Q CA 0.816 56.615 55.803 -0.006 0.000 0.847 135 Q CB 0.390 29.101 28.738 -0.044 0.000 0.915 135 Q HN 0.583 nan 8.270 nan 0.000 0.448 136 E N 1.176 121.419 120.200 0.072 0.000 2.413 136 E HA 0.024 4.346 4.350 -0.047 0.000 0.263 136 E C -0.830 175.929 176.600 0.264 0.000 1.015 136 E CA 0.126 56.604 56.400 0.130 0.000 0.916 136 E CB 0.737 30.497 29.700 0.100 0.000 0.947 136 E HN -0.017 nan 8.360 nan 0.000 0.440 137 S N 3.314 119.158 115.700 0.240 0.000 2.516 137 S HA 0.161 4.602 4.470 -0.047 0.000 0.282 137 S C 0.089 174.908 174.600 0.366 0.000 1.286 137 S CA -0.344 58.003 58.200 0.246 0.000 1.066 137 S CB -0.090 63.217 63.200 0.179 0.000 0.884 137 S HN 0.662 nan 8.310 nan 0.000 0.491 138 H N -0.047 119.128 119.070 0.175 0.000 3.017 138 H HA 0.832 5.360 4.556 -0.047 0.000 0.346 138 H C -0.084 175.277 175.328 0.055 0.000 1.286 138 H CA -0.840 55.294 56.048 0.143 0.000 1.120 138 H CB 1.196 30.989 29.762 0.053 0.000 1.860 138 H HN 0.766 nan 8.280 nan 0.000 0.542 139 G N -0.281 108.453 108.800 -0.111 0.000 2.364 139 G HA2 0.366 4.298 3.960 -0.047 0.000 0.286 139 G HA3 0.366 4.298 3.960 -0.047 0.000 0.286 139 G C -2.371 172.210 174.900 -0.531 0.000 1.241 139 G CA -0.896 44.084 45.100 -0.201 0.000 0.887 139 G HN 0.490 nan 8.290 nan 0.000 0.484 140 Y N -0.233 120.011 120.300 -0.094 0.000 2.373 140 Y HA 0.670 5.192 4.550 -0.047 0.000 0.336 140 Y C -0.067 175.729 175.900 -0.173 0.000 0.979 140 Y CA -0.765 57.272 58.100 -0.107 0.000 1.080 140 Y CB 2.335 40.761 38.460 -0.058 0.000 1.190 140 Y HN 0.313 nan 8.280 nan 0.000 0.446 141 L N 3.996 125.147 121.223 -0.119 0.000 2.319 141 L HA 0.388 4.700 4.340 -0.047 0.000 0.281 141 L C -0.619 176.195 176.870 -0.094 0.000 1.005 141 L CA -0.724 54.007 54.840 -0.182 0.000 0.828 141 L CB 1.359 43.208 42.059 -0.350 0.000 1.227 141 L HN 0.749 nan 8.230 nan 0.000 0.415 142 D N 3.285 123.644 120.400 -0.068 0.000 2.751 142 D HA -0.203 4.409 4.640 -0.047 0.000 0.233 142 D C 1.227 177.524 176.300 -0.005 0.000 1.149 142 D CA 1.496 55.472 54.000 -0.040 0.000 0.682 142 D CB -0.753 40.020 40.800 -0.044 0.000 1.068 142 D HN 1.113 nan 8.370 nan 0.000 0.429 143 G N -0.882 107.939 108.800 0.034 0.000 2.184 143 G HA2 -0.349 3.582 3.960 -0.047 0.000 0.264 143 G HA3 -0.349 3.582 3.960 -0.047 0.000 0.264 143 G C 0.427 175.423 174.900 0.160 0.000 0.975 143 G CA 0.361 45.512 45.100 0.085 0.000 0.642 143 G HN 0.557 nan 8.290 nan 0.000 0.536 144 I N 3.239 123.860 120.570 0.084 0.000 2.325 144 I HA 0.289 4.431 4.170 -0.047 0.000 0.291 144 I C -1.722 174.374 176.117 -0.035 0.000 1.019 144 I CA -2.335 58.987 61.300 0.036 0.000 1.302 144 I CB 1.432 39.411 38.000 -0.036 0.000 1.401 144 I HN -0.089 nan 8.210 nan 0.000 0.485 145 P HA 0.132 nan 4.420 nan 0.000 0.276 145 P C -0.760 176.391 177.300 -0.248 0.000 1.253 145 P CA 0.020 62.882 63.100 -0.396 0.000 0.766 145 P CB 1.100 32.654 31.700 -0.243 0.000 0.845 146 V N 0.800 120.561 119.914 -0.256 0.000 3.078 146 V HA 0.903 4.995 4.120 -0.047 0.000 0.311 146 V C -0.453 175.743 176.094 0.169 0.000 1.138 146 V CA -1.108 61.173 62.300 -0.032 0.000 1.007 146 V CB 1.939 33.718 31.823 -0.073 0.000 1.045 146 V HN 0.662 nan 8.190 nan 0.000 0.432 147 S N 1.133 117.037 115.700 0.341 0.000 2.549 147 S HA 0.543 4.985 4.470 -0.047 0.000 0.280 147 S C -1.086 173.772 174.600 0.429 0.000 1.109 147 S CA -0.556 57.886 58.200 0.402 0.000 0.905 147 S CB 2.036 65.362 63.200 0.211 0.000 1.081 147 S HN 1.317 nan 8.310 nan 0.000 0.477 148 W N 4.089 125.409 121.300 0.033 0.000 2.416 148 W HA 0.346 4.978 4.660 -0.046 0.000 0.318 148 W C -1.620 174.798 176.519 -0.167 0.000 1.150 148 W CA -0.595 56.544 57.345 -0.344 0.000 1.392 148 W CB 0.355 29.490 29.460 -0.542 0.000 1.311 148 W HN 0.828 nan 8.180 nan 0.000 0.436 149 Y N 5.568 125.429 120.300 -0.731 0.000 2.327 149 Y HA 0.522 5.043 4.550 -0.048 0.000 0.336 149 Y C 0.249 175.605 175.900 -0.907 0.000 1.035 149 Y CA 0.129 57.831 58.100 -0.664 0.000 1.165 149 Y CB 0.940 39.058 38.460 -0.570 0.000 1.181 149 Y HN 0.389 nan 8.280 nan 0.000 0.494 150 G N 4.389 112.577 108.800 -1.020 0.000 2.511 150 G HA2 0.327 4.259 3.960 -0.047 0.000 0.318 150 G HA3 0.327 4.259 3.960 -0.047 0.000 0.318 150 G C -1.253 173.239 174.900 -0.679 0.000 1.210 150 G CA -0.992 43.775 45.100 -0.556 0.000 0.969 150 G HN 0.677 nan 8.290 nan 0.000 0.484 151 E N 0.089 120.242 120.200 -0.078 0.000 2.568 151 E HA 0.025 4.347 4.350 -0.047 0.000 0.262 151 E C 0.353 176.804 176.600 -0.248 0.000 0.961 151 E CA 0.555 56.922 56.400 -0.056 0.000 0.945 151 E CB 0.422 30.161 29.700 0.066 0.000 0.924 151 E HN 0.565 nan 8.360 nan 0.000 0.467 152 R N 1.945 122.238 120.500 -0.346 0.000 4.016 152 R HA -0.258 4.053 4.340 -0.047 0.000 0.385 152 R C -0.115 175.946 176.300 -0.397 0.000 1.158 152 R CA 0.817 56.525 56.100 -0.652 0.000 1.117 152 R CB -1.437 27.764 30.300 -1.832 0.000 1.635 152 R HN 0.856 nan 8.270 nan 0.000 0.560 153 D N -2.096 118.077 120.400 -0.378 0.000 2.800 153 D HA -0.177 4.435 4.640 -0.047 0.000 0.232 153 D C -0.522 175.828 176.300 0.082 0.000 1.137 153 D CA 1.413 55.297 54.000 -0.194 0.000 0.718 153 D CB -0.791 40.107 40.800 0.164 0.000 1.084 153 D HN 0.511 nan 8.370 nan 0.000 0.432 154 W N 0.018 121.161 121.300 -0.262 0.000 2.937 154 W HA 0.695 5.326 4.660 -0.047 0.000 0.435 154 W C 1.753 178.205 176.519 -0.111 0.000 0.912 154 W CA -0.104 57.109 57.345 -0.221 0.000 2.209 154 W CB -0.833 28.357 29.460 -0.450 0.000 1.144 154 W HN 0.267 nan 8.180 nan 0.000 0.762 155 A N 0.618 123.473 122.820 0.059 0.000 2.070 155 A HA -0.180 4.111 4.320 -0.047 0.000 0.220 155 A C 1.642 179.280 177.584 0.089 0.000 1.159 155 A CA 1.557 53.626 52.037 0.053 0.000 0.656 155 A CB -0.101 18.883 19.000 -0.026 0.000 0.800 155 A HN 0.137 nan 8.150 nan 0.000 0.453 156 N N -0.808 117.927 118.700 0.058 0.000 2.235 156 N HA 0.170 4.882 4.740 -0.047 0.000 0.231 156 N C -0.234 175.256 175.510 -0.033 0.000 1.177 156 N CA -0.353 52.715 53.050 0.030 0.000 0.874 156 N CB 0.170 38.678 38.487 0.034 0.000 1.097 156 N HN 0.393 nan 8.380 nan 0.000 0.518 157 L N 0.632 121.809 121.223 -0.076 0.000 2.559 157 L HA 0.210 4.522 4.340 -0.047 0.000 0.282 157 L C 1.393 178.190 176.870 -0.122 0.000 1.232 157 L CA 1.280 55.992 54.840 -0.213 0.000 0.885 157 L CB 0.019 41.865 42.059 -0.355 0.000 1.131 157 L HN 0.470 nan 8.230 nan 0.000 0.498 158 G N 2.585 111.302 108.800 -0.139 0.000 2.234 158 G HA2 -0.287 3.644 3.960 -0.047 0.000 0.260 158 G HA3 -0.287 3.644 3.960 -0.047 0.000 0.260 158 G C 0.511 175.390 174.900 -0.036 0.000 0.987 158 G CA 0.459 45.515 45.100 -0.074 0.000 0.625 158 G HN 0.636 nan 8.290 nan 0.000 0.532 159 K N 1.522 121.904 120.400 -0.030 0.000 2.185 159 K HA 0.515 4.806 4.320 -0.047 0.000 0.271 159 K C 1.110 177.710 176.600 0.000 0.000 1.013 159 K CA 0.238 56.523 56.287 -0.004 0.000 0.943 159 K CB 1.126 33.629 32.500 0.004 0.000 0.998 159 K HN 0.456 nan 8.250 nan 0.000 0.468 160 S N 0.649 116.364 115.700 0.025 0.000 2.608 160 S HA -0.063 4.379 4.470 -0.047 0.000 0.261 160 S C 1.240 175.864 174.600 0.040 0.000 1.314 160 S CA -0.414 57.807 58.200 0.036 0.000 0.992 160 S CB 1.213 64.451 63.200 0.062 0.000 0.935 160 S HN 0.774 nan 8.310 nan 0.000 0.564 161 Q N -0.087 119.736 119.800 0.038 0.000 2.124 161 Q HA -0.243 4.069 4.340 -0.047 0.000 0.202 161 Q C 1.999 178.025 176.000 0.043 0.000 0.977 161 Q CA 2.036 57.852 55.803 0.020 0.000 0.850 161 Q CB -0.417 28.320 28.738 -0.002 0.000 0.901 161 Q HN 0.989 nan 8.270 nan 0.000 0.429 162 H N 0.087 119.152 119.070 -0.007 0.000 2.319 162 H HA -0.110 4.418 4.556 -0.047 0.000 0.299 162 H C 1.598 176.927 175.328 0.003 0.000 1.092 162 H CA 2.240 58.288 56.048 -0.000 0.000 1.302 162 H CB 0.167 29.932 29.762 0.005 0.000 1.373 162 H HN 0.383 nan 8.280 nan 0.000 0.497 163 E N -0.163 120.089 120.200 0.086 0.000 2.106 163 E HA -0.118 4.204 4.350 -0.047 0.000 0.192 163 E C 2.396 178.979 176.600 -0.028 0.000 0.984 163 E CA 0.672 57.086 56.400 0.024 0.000 0.806 163 E CB -0.113 29.627 29.700 0.066 0.000 0.750 163 E HN 0.622 nan 8.360 nan 0.000 0.458 164 A N 0.976 123.788 122.820 -0.013 0.000 1.902 164 A HA -0.163 4.128 4.320 -0.047 0.000 0.217 164 A C 2.071 179.641 177.584 -0.023 0.000 1.181 164 A CA 1.113 53.147 52.037 -0.006 0.000 0.623 164 A CB -0.394 18.608 19.000 0.003 0.000 0.818 164 A HN 0.098 nan 8.150 nan 0.000 0.443 165 L N -0.479 120.709 121.223 -0.057 0.000 2.141 165 L HA -0.034 4.278 4.340 -0.047 0.000 0.209 165 L C 2.908 179.720 176.870 -0.097 0.000 1.094 165 L CA 1.629 56.427 54.840 -0.070 0.000 0.763 165 L CB -0.898 41.114 42.059 -0.079 0.000 0.908 165 L HN 0.392 nan 8.230 nan 0.000 0.437 166 A N -0.865 121.859 122.820 -0.160 0.000 1.898 166 A HA -0.249 4.042 4.320 -0.047 0.000 0.216 166 A C 2.207 179.771 177.584 -0.034 0.000 1.181 166 A CA 1.764 53.721 52.037 -0.134 0.000 0.620 166 A CB -0.690 18.194 19.000 -0.193 0.000 0.819 166 A HN 0.493 nan 8.150 nan 0.000 0.442 167 D N -0.424 119.957 120.400 -0.033 0.000 2.104 167 D HA -0.233 4.379 4.640 -0.047 0.000 0.194 167 D C 1.879 178.189 176.300 0.016 0.000 0.994 167 D CA 1.695 55.686 54.000 -0.014 0.000 0.830 167 D CB -0.172 40.620 40.800 -0.014 0.000 0.959 167 D HN 0.665 nan 8.370 nan 0.000 0.452 168 E N 0.215 120.425 120.200 0.016 0.000 2.038 168 E HA -0.207 4.115 4.350 -0.047 0.000 0.195 168 E C 2.456 179.082 176.600 0.043 0.000 1.000 168 E CA 0.815 57.237 56.400 0.037 0.000 0.803 168 E CB 0.060 29.762 29.700 0.003 0.000 0.750 168 E HN 0.201 nan 8.360 nan 0.000 0.448 169 R N -0.493 120.018 120.500 0.018 0.000 2.081 169 R HA -0.158 4.154 4.340 -0.047 0.000 0.235 169 R C 2.702 179.034 176.300 0.052 0.000 1.131 169 R CA 1.507 57.616 56.100 0.015 0.000 0.960 169 R CB -0.537 29.751 30.300 -0.020 0.000 0.856 169 R HN 0.395 nan 8.270 nan 0.000 0.436 170 H N 1.078 120.142 119.070 -0.009 0.000 2.353 170 H HA -0.029 4.499 4.556 -0.047 0.000 0.300 170 H C 1.987 177.330 175.328 0.026 0.000 1.090 170 H CA 1.607 57.662 56.048 0.011 0.000 1.327 170 H CB 0.223 29.972 29.762 -0.022 0.000 1.383 170 H HN 0.106 nan 8.280 nan 0.000 0.508 171 R N -0.127 120.466 120.500 0.155 0.000 2.092 171 R HA -0.070 4.242 4.340 -0.047 0.000 0.231 171 R C 2.776 179.187 176.300 0.185 0.000 1.119 171 R CA 1.041 57.197 56.100 0.092 0.000 0.970 171 R CB -0.084 30.170 30.300 -0.076 0.000 0.864 171 R HN 0.290 nan 8.270 nan 0.000 0.440 172 L N -0.574 120.742 121.223 0.154 0.000 2.056 172 L HA -0.188 4.123 4.340 -0.047 0.000 0.207 172 L C 2.745 179.608 176.870 -0.011 0.000 1.078 172 L CA 1.208 56.083 54.840 0.059 0.000 0.749 172 L CB -0.661 41.409 42.059 0.019 0.000 0.901 172 L HN 0.358 nan 8.230 nan 0.000 0.433 173 H N 0.386 119.404 119.070 -0.086 0.000 2.387 173 H HA -0.129 4.398 4.556 -0.047 0.000 0.299 173 H C 2.069 177.318 175.328 -0.131 0.000 1.090 173 H CA 1.364 57.333 56.048 -0.132 0.000 1.332 173 H CB 0.409 30.066 29.762 -0.174 0.000 1.386 173 H HN 0.327 nan 8.280 nan 0.000 0.516 174 A N 0.739 123.470 122.820 -0.148 0.000 2.070 174 A HA -0.012 4.280 4.320 -0.047 0.000 0.220 174 A C 2.527 180.045 177.584 -0.110 0.000 1.159 174 A CA 1.234 53.190 52.037 -0.135 0.000 0.656 174 A CB -0.657 18.336 19.000 -0.011 0.000 0.800 174 A HN 0.556 nan 8.150 nan 0.000 0.453 175 A N -0.966 121.797 122.820 -0.095 0.000 2.067 175 A HA 0.305 4.596 4.320 -0.047 0.000 0.217 175 A C 0.966 178.443 177.584 -0.178 0.000 1.156 175 A CA 0.152 52.134 52.037 -0.091 0.000 0.683 175 A CB -0.412 18.503 19.000 -0.142 0.000 0.808 175 A HN 0.536 nan 8.150 nan 0.000 0.455 176 L N 0.841 121.889 121.223 -0.291 0.000 2.559 176 L HA 0.082 4.394 4.340 -0.047 0.000 0.274 176 L C 0.454 177.124 176.870 -0.332 0.000 1.205 176 L CA 1.028 55.619 54.840 -0.416 0.000 0.907 176 L CB -0.770 40.957 42.059 -0.553 0.000 1.153 176 L HN 0.570 nan 8.230 nan 0.000 0.490 177 H N 2.305 121.319 119.070 -0.093 0.000 3.080 177 H HA -0.140 4.388 4.556 -0.047 0.000 0.254 177 H C -0.261 175.041 175.328 -0.044 0.000 1.179 177 H CA 0.981 56.992 56.048 -0.062 0.000 1.144 177 H CB -1.176 28.549 29.762 -0.062 0.000 1.261 177 H HN 0.551 nan 8.280 nan 0.000 0.333 178 K N 0.648 121.068 120.400 0.033 0.000 2.295 178 K HA 0.513 4.805 4.320 -0.047 0.000 0.239 178 K C 0.436 177.061 176.600 0.041 0.000 0.991 178 K CA -0.625 55.685 56.287 0.039 0.000 0.845 178 K CB 1.547 34.065 32.500 0.029 0.000 1.197 178 K HN -0.080 nan 8.250 nan 0.000 0.441 179 T N 1.383 115.974 114.554 0.063 0.000 2.817 179 T HA 0.353 4.674 4.350 -0.047 0.000 0.293 179 T C 0.130 174.903 174.700 0.122 0.000 0.964 179 T CA -0.623 61.524 62.100 0.078 0.000 1.085 179 T CB 0.480 69.394 68.868 0.078 0.000 0.921 179 T HN 0.411 nan 8.240 nan 0.000 0.502 180 V N 1.412 121.406 119.914 0.133 0.000 3.001 180 V HA 0.724 4.816 4.120 -0.047 0.000 0.314 180 V C -1.478 174.787 176.094 0.286 0.000 1.099 180 V CA -1.340 61.095 62.300 0.224 0.000 0.989 180 V CB 1.852 33.743 31.823 0.114 0.000 1.040 180 V HN 0.708 nan 8.190 nan 0.000 0.434 181 Y N 3.492 123.934 120.300 0.238 0.000 2.328 181 Y HA 0.787 5.309 4.550 -0.047 0.000 0.337 181 Y C -0.711 175.330 175.900 0.236 0.000 0.966 181 Y CA -1.881 56.334 58.100 0.191 0.000 1.136 181 Y CB 1.286 39.855 38.460 0.183 0.000 1.170 181 Y HN 0.710 nan 8.280 nan 0.000 0.470 182 I N 6.411 126.878 120.570 -0.171 0.000 2.389 182 I HA 0.747 4.889 4.170 -0.047 0.000 0.288 182 I C -0.542 175.326 176.117 -0.415 0.000 0.999 182 I CA -0.720 60.448 61.300 -0.220 0.000 1.129 182 I CB 1.282 39.230 38.000 -0.087 0.000 1.288 182 I HN 0.781 nan 8.210 nan 0.000 0.444 183 A N 8.508 131.055 122.820 -0.453 0.000 2.539 183 A HA 0.914 5.206 4.320 -0.047 0.000 0.296 183 A C -2.904 174.565 177.584 -0.192 0.000 1.073 183 A CA -1.464 50.372 52.037 -0.336 0.000 0.700 183 A CB 2.054 20.782 19.000 -0.454 0.000 1.296 183 A HN 0.381 nan 8.150 nan 0.000 0.405 184 P HA 0.504 nan 4.420 nan 0.000 0.279 184 P C -0.854 176.383 177.300 -0.105 0.000 1.252 184 P CA -0.302 62.736 63.100 -0.103 0.000 0.811 184 P CB 0.877 32.542 31.700 -0.058 0.000 1.035 185 L N 0.890 122.030 121.223 -0.138 0.000 2.334 185 L HA 0.555 4.867 4.340 -0.047 0.000 0.277 185 L C 1.408 178.241 176.870 -0.062 0.000 1.075 185 L CA -0.180 54.587 54.840 -0.122 0.000 0.804 185 L CB 1.058 42.979 42.059 -0.229 0.000 1.174 185 L HN 0.540 nan 8.230 nan 0.000 0.438 186 G N 0.896 109.679 108.800 -0.029 0.000 3.194 186 G HA2 0.228 4.160 3.960 -0.047 0.000 0.160 186 G HA3 0.228 4.160 3.960 -0.047 0.000 0.160 186 G C 0.545 175.407 174.900 -0.063 0.000 1.267 186 G CA -0.311 44.768 45.100 -0.035 0.000 0.962 186 G HN 0.448 nan 8.290 nan 0.000 0.612 187 K N 0.500 120.821 120.400 -0.131 0.000 2.101 187 K HA -0.197 4.094 4.320 -0.047 0.000 0.232 187 K C 1.619 178.061 176.600 -0.263 0.000 0.906 187 K CA 1.894 58.000 56.287 -0.301 0.000 1.044 187 K CB -1.259 30.872 32.500 -0.616 0.000 0.641 187 K HN 0.590 nan 8.250 nan 0.000 0.636 188 H N 1.474 120.570 119.070 0.044 0.000 2.933 188 H HA 0.172 4.699 4.556 -0.048 0.000 0.306 188 H C -0.343 175.031 175.328 0.077 0.000 1.142 188 H CA 0.104 56.184 56.048 0.055 0.000 1.193 188 H CB -0.652 29.135 29.762 0.042 0.000 1.330 188 H HN 0.254 nan 8.280 nan 0.000 0.585 189 K N 0.020 120.488 120.400 0.113 0.000 3.071 189 K HA -0.186 4.106 4.320 -0.047 0.000 0.265 189 K C -0.854 175.844 176.600 0.163 0.000 1.060 189 K CA 0.266 56.620 56.287 0.113 0.000 0.767 189 K CB -1.532 31.079 32.500 0.186 0.000 1.241 189 K HN 0.432 nan 8.250 nan 0.000 0.486 190 L N -0.487 120.824 121.223 0.147 0.000 2.323 190 L HA 0.528 4.840 4.340 -0.047 0.000 0.265 190 L C -2.156 174.795 176.870 0.135 0.000 1.012 190 L CA -2.799 52.160 54.840 0.198 0.000 0.820 190 L CB 1.589 43.762 42.059 0.189 0.000 1.334 190 L HN -0.243 nan 8.230 nan 0.000 0.427 191 P HA -0.003 nan 4.420 nan 0.000 0.266 191 P C -1.209 176.180 177.300 0.148 0.000 1.193 191 P CA 0.253 63.445 63.100 0.153 0.000 0.770 191 P CB 0.398 32.278 31.700 0.298 0.000 0.836 192 E N 1.889 122.158 120.200 0.115 0.000 2.334 192 E HA 0.439 4.761 4.350 -0.047 0.000 0.280 192 E C 0.257 176.921 176.600 0.106 0.000 0.899 192 E CA -0.257 56.203 56.400 0.099 0.000 0.813 192 E CB 0.545 30.274 29.700 0.048 0.000 1.318 192 E HN 0.629 nan 8.360 nan 0.000 0.399 193 G N 3.041 111.926 108.800 0.142 0.000 2.514 193 G HA2 0.030 3.961 3.960 -0.047 0.000 0.265 193 G HA3 0.030 3.961 3.960 -0.047 0.000 0.265 193 G C 0.664 175.692 174.900 0.213 0.000 1.150 193 G CA -0.032 45.151 45.100 0.137 0.000 0.959 193 G HN 1.731 nan 8.290 nan 0.000 0.556 194 G N -0.851 108.026 108.800 0.129 0.000 2.548 194 G HA2 0.521 4.452 3.960 -0.047 0.000 0.208 194 G HA3 0.521 4.452 3.960 -0.047 0.000 0.208 194 G C -0.299 174.692 174.900 0.153 0.000 1.308 194 G CA 1.071 46.234 45.100 0.105 0.000 0.924 194 G HN 2.607 nan 8.290 nan 0.000 0.540 195 E N -2.501 117.795 120.200 0.160 0.000 2.430 195 E HA 0.683 5.005 4.350 -0.047 0.000 0.279 195 E C -1.345 175.391 176.600 0.227 0.000 1.003 195 E CA -1.202 55.295 56.400 0.161 0.000 0.801 195 E CB 2.205 31.951 29.700 0.078 0.000 1.313 195 E HN 0.957 nan 8.360 nan 0.000 0.459 196 V N 1.337 121.356 119.914 0.176 0.000 2.540 196 V HA 0.670 4.762 4.120 -0.047 0.000 0.302 196 V C -0.327 175.825 176.094 0.098 0.000 1.035 196 V CA -0.624 61.779 62.300 0.171 0.000 0.873 196 V CB 1.155 33.062 31.823 0.141 0.000 0.992 196 V HN 0.795 nan 8.190 nan 0.000 0.428 197 R N 3.127 123.676 120.500 0.081 0.000 2.710 197 R HA 0.708 5.019 4.340 -0.047 0.000 0.270 197 R C -1.096 175.225 176.300 0.035 0.000 1.021 197 R CA -1.139 54.988 56.100 0.044 0.000 0.889 197 R CB 2.253 32.565 30.300 0.020 0.000 1.243 197 R HN 0.521 nan 8.270 nan 0.000 0.464 198 R N 1.740 122.257 120.500 0.027 0.000 2.198 198 R HA 0.274 4.585 4.340 -0.047 0.000 0.339 198 R C -0.663 175.642 176.300 0.009 0.000 1.020 198 R CA -0.510 55.607 56.100 0.028 0.000 0.864 198 R CB 1.278 31.601 30.300 0.038 0.000 1.105 198 R HN 0.471 nan 8.270 nan 0.000 0.463 199 V N 5.270 125.169 119.914 -0.026 0.000 2.529 199 V HA -0.035 4.056 4.120 -0.047 0.000 0.292 199 V C 0.753 176.803 176.094 -0.075 0.000 1.028 199 V CA 0.307 62.561 62.300 -0.076 0.000 1.074 199 V CB 1.434 33.169 31.823 -0.146 0.000 0.958 199 V HN 0.829 nan 8.190 nan 0.000 0.481 200 Q N 2.909 122.671 119.800 -0.063 0.000 2.246 200 Q HA 0.285 4.597 4.340 -0.047 0.000 0.222 200 Q C 0.380 176.320 176.000 -0.101 0.000 0.851 200 Q CA 0.267 56.048 55.803 -0.038 0.000 0.945 200 Q CB 0.888 29.642 28.738 0.026 0.000 1.122 200 Q HN 0.766 nan 8.270 nan 0.000 0.508 201 K N -0.015 120.312 120.400 -0.122 0.000 2.543 201 K HA 0.499 4.791 4.320 -0.047 0.000 0.255 201 K C -1.666 174.861 176.600 -0.121 0.000 0.934 201 K CA -0.375 55.845 56.287 -0.111 0.000 0.810 201 K CB 2.169 34.631 32.500 -0.065 0.000 1.315 201 K HN -0.217 nan 8.250 nan 0.000 0.433 202 V N 3.596 123.441 119.914 -0.115 0.000 2.638 202 V HA 0.457 4.549 4.120 -0.047 0.000 0.306 202 V C -1.078 174.987 176.094 -0.050 0.000 1.052 202 V CA -0.697 61.543 62.300 -0.100 0.000 0.885 202 V CB 1.933 33.678 31.823 -0.130 0.000 0.999 202 V HN 0.821 nan 8.190 nan 0.000 0.424 203 Q N 1.352 121.149 119.800 -0.004 0.000 2.389 203 Q HA 0.610 4.922 4.340 -0.047 0.000 0.277 203 Q C -0.491 175.552 176.000 0.071 0.000 1.082 203 Q CA -0.819 54.990 55.803 0.009 0.000 0.810 203 Q CB 2.836 31.560 28.738 -0.023 0.000 1.374 203 Q HN 0.898 nan 8.270 nan 0.000 0.422 204 T N -2.750 111.808 114.554 0.006 0.000 2.874 204 T HA 0.183 4.505 4.350 -0.047 0.000 0.281 204 T C 0.859 175.576 174.700 0.027 0.000 0.994 204 T CA -0.628 61.465 62.100 -0.012 0.000 1.015 204 T CB 1.360 70.167 68.868 -0.102 0.000 1.028 204 T HN 0.784 nan 8.240 nan 0.000 0.523 205 E N -0.116 120.112 120.200 0.047 0.000 2.204 205 E HA -0.219 4.103 4.350 -0.047 0.000 0.195 205 E C 2.103 178.538 176.600 -0.274 0.000 0.990 205 E CA 0.903 57.400 56.400 0.161 0.000 0.821 205 E CB -0.050 29.902 29.700 0.421 0.000 0.750 205 E HN 0.810 nan 8.360 nan 0.000 0.477 206 Q N 0.480 119.855 119.800 -0.708 0.000 2.096 206 Q HA -0.241 4.071 4.340 -0.047 0.000 0.204 206 Q C 1.780 177.572 176.000 -0.348 0.000 0.982 206 Q CA 1.882 57.136 55.803 -0.916 0.000 0.850 206 Q CB 0.070 28.365 28.738 -0.739 0.000 0.901 206 Q HN 0.359 nan 8.270 nan 0.000 0.422 207 E N -0.635 119.426 120.200 -0.232 0.000 2.077 207 E HA -0.170 4.152 4.350 -0.047 0.000 0.193 207 E C 2.068 178.571 176.600 -0.162 0.000 0.989 207 E CA 1.466 57.773 56.400 -0.155 0.000 0.800 207 E CB 0.057 29.683 29.700 -0.124 0.000 0.746 207 E HN 0.201 nan 8.360 nan 0.000 0.452 208 V N 1.300 121.091 119.914 -0.205 0.000 2.427 208 V HA -0.257 3.835 4.120 -0.047 0.000 0.248 208 V C 2.266 178.267 176.094 -0.155 0.000 1.051 208 V CA 1.786 63.932 62.300 -0.256 0.000 1.048 208 V CB -0.619 30.899 31.823 -0.508 0.000 0.666 208 V HN 0.319 nan 8.190 nan 0.000 0.456 209 A N -0.175 122.597 122.820 -0.080 0.000 1.873 209 A HA -0.214 4.078 4.320 -0.047 0.000 0.215 209 A C 2.149 179.711 177.584 -0.037 0.000 1.186 209 A CA 1.696 53.730 52.037 -0.005 0.000 0.616 209 A CB -0.443 18.659 19.000 0.171 0.000 0.823 209 A HN 0.617 nan 8.150 nan 0.000 0.442 210 E N -0.140 120.029 120.200 -0.050 0.000 2.204 210 E HA -0.078 4.243 4.350 -0.047 0.000 0.195 210 E C 2.065 178.623 176.600 -0.069 0.000 0.990 210 E CA 0.792 57.164 56.400 -0.048 0.000 0.821 210 E CB -0.249 29.425 29.700 -0.044 0.000 0.750 210 E HN 0.621 nan 8.360 nan 0.000 0.477 211 A N 1.130 123.895 122.820 -0.092 0.000 2.119 211 A HA 0.116 4.408 4.320 -0.047 0.000 0.217 211 A C 2.181 179.703 177.584 -0.105 0.000 1.153 211 A CA 1.093 53.071 52.037 -0.098 0.000 0.692 211 A CB -0.080 18.851 19.000 -0.116 0.000 0.799 211 A HN 0.238 nan 8.150 nan 0.000 0.458 212 A N -1.791 120.960 122.820 -0.115 0.000 2.275 212 A HA 0.444 4.736 4.320 -0.047 0.000 0.212 212 A C 1.608 179.124 177.584 -0.113 0.000 1.201 212 A CA 1.019 52.978 52.037 -0.131 0.000 0.843 212 A CB -0.665 18.232 19.000 -0.172 0.000 0.873 212 A HN 1.753 nan 8.150 nan 0.000 0.492 213 G N -1.197 107.549 108.800 -0.090 0.000 2.132 213 G HA2 -0.226 3.706 3.960 -0.047 0.000 0.228 213 G HA3 -0.226 3.706 3.960 -0.047 0.000 0.228 213 G C 0.013 174.866 174.900 -0.079 0.000 1.000 213 G CA 0.439 45.490 45.100 -0.081 0.000 0.693 213 G HN 0.403 nan 8.290 nan 0.000 0.515 214 M N -0.168 119.394 119.600 -0.063 0.000 2.472 214 M HA 0.551 5.002 4.480 -0.047 0.000 0.331 214 M C 0.923 177.205 176.300 -0.031 0.000 1.170 214 M CA -0.772 54.502 55.300 -0.044 0.000 1.009 214 M CB 1.524 34.126 32.600 0.004 0.000 1.672 214 M HN 0.120 nan 8.290 nan 0.000 0.453 215 R N 0.456 120.876 120.500 -0.132 0.000 2.577 215 R HA 0.376 4.687 4.340 -0.047 0.000 0.269 215 R C -1.352 175.039 176.300 0.151 0.000 1.084 215 R CA -0.344 55.670 56.100 -0.143 0.000 1.163 215 R CB 0.809 30.691 30.300 -0.696 0.000 1.100 215 R HN 0.550 nan 8.270 nan 0.000 0.547 216 Y N 1.125 121.510 120.300 0.142 0.000 2.425 216 Y HA 0.436 4.957 4.550 -0.047 0.000 0.344 216 Y C -1.627 174.473 175.900 0.334 0.000 0.969 216 Y CA -1.272 56.965 58.100 0.228 0.000 1.052 216 Y CB 1.242 39.788 38.460 0.144 0.000 1.215 216 Y HN 0.481 nan 8.280 nan 0.000 0.451 217 F N 6.368 125.981 119.950 -0.561 0.000 2.573 217 F HA 0.576 5.074 4.527 -0.048 0.000 0.316 217 F C -1.469 173.850 175.800 -0.801 0.000 1.148 217 F CA -0.789 56.857 58.000 -0.591 0.000 0.940 217 F CB 1.135 39.697 39.000 -0.729 0.000 1.214 217 F HN 0.528 nan 8.300 nan 0.000 0.448 218 R N 5.973 125.740 120.500 -1.222 0.000 2.393 218 R HA 0.733 5.045 4.340 -0.047 0.000 0.310 218 R C -1.795 174.049 176.300 -0.759 0.000 0.968 218 R CA -0.341 55.282 56.100 -0.795 0.000 0.867 218 R CB 0.778 30.846 30.300 -0.387 0.000 1.124 218 R HN 0.701 nan 8.270 nan 0.000 0.450 219 I N 3.787 124.061 120.570 -0.493 0.000 2.448 219 I HA 0.361 4.503 4.170 -0.047 0.000 0.281 219 I C -0.316 175.643 176.117 -0.262 0.000 1.027 219 I CA -0.870 60.211 61.300 -0.364 0.000 1.111 219 I CB 2.156 39.916 38.000 -0.401 0.000 1.236 219 I HN 0.790 nan 8.210 nan 0.000 0.452 220 A N 5.881 128.600 122.820 -0.169 0.000 2.906 220 A HA 0.644 4.936 4.320 -0.047 0.000 0.289 220 A C 0.525 178.048 177.584 -0.101 0.000 1.675 220 A CA -0.192 51.781 52.037 -0.107 0.000 1.372 220 A CB -0.424 18.538 19.000 -0.062 0.000 1.091 220 A HN 0.714 nan 8.150 nan 0.000 0.579 221 A N 2.533 125.277 122.820 -0.127 0.000 2.290 221 A HA 0.617 4.908 4.320 -0.047 0.000 0.310 221 A C 0.634 178.156 177.584 -0.103 0.000 1.202 221 A CA -0.318 51.656 52.037 -0.106 0.000 0.837 221 A CB 0.144 19.093 19.000 -0.084 0.000 1.139 221 A HN 0.578 nan 8.150 nan 0.000 0.509 222 T N 2.270 116.755 114.554 -0.115 0.000 2.916 222 T HA 0.129 4.450 4.350 -0.047 0.000 0.303 222 T C 0.191 174.861 174.700 -0.051 0.000 1.025 222 T CA 0.226 62.254 62.100 -0.121 0.000 1.142 222 T CB 0.279 68.989 68.868 -0.263 0.000 0.947 222 T HN 0.711 nan 8.240 nan 0.000 0.544 223 D N 1.362 121.773 120.400 0.019 0.000 2.443 223 D HA -0.027 4.584 4.640 -0.047 0.000 0.239 223 D C 1.081 177.436 176.300 0.091 0.000 1.136 223 D CA 0.472 54.424 54.000 -0.081 0.000 0.879 223 D CB 0.270 40.963 40.800 -0.179 0.000 1.195 223 D HN 0.751 nan 8.370 nan 0.000 0.443 224 H N -1.034 118.103 119.070 0.112 0.000 3.642 224 H HA -0.187 4.341 4.556 -0.047 0.000 0.185 224 H C 0.275 175.612 175.328 0.017 0.000 0.992 224 H CA 1.188 57.275 56.048 0.064 0.000 1.216 224 H CB -2.208 27.683 29.762 0.215 0.000 1.055 224 H HN 0.306 nan 8.280 nan 0.000 0.351 225 V N -4.107 115.873 119.914 0.111 0.000 3.102 225 V HA 0.506 4.598 4.120 -0.047 0.000 0.312 225 V C 0.306 176.472 176.094 0.120 0.000 1.135 225 V CA -1.090 61.276 62.300 0.111 0.000 1.022 225 V CB 3.033 34.850 31.823 -0.010 0.000 1.056 225 V HN 0.339 nan 8.190 nan 0.000 0.436 226 W N 2.756 124.078 121.300 0.036 0.000 2.264 226 W HA 0.349 4.981 4.660 -0.047 0.000 0.331 226 W C -2.523 173.962 176.519 -0.057 0.000 1.364 226 W CA -1.149 56.172 57.345 -0.039 0.000 1.253 226 W CB 0.919 30.369 29.460 -0.018 0.000 1.215 226 W HN 0.505 nan 8.180 nan 0.000 0.561 227 P HA -0.037 nan 4.420 nan 0.000 0.266 227 P C -0.050 176.974 177.300 -0.460 0.000 1.195 227 P CA 0.554 63.245 63.100 -0.682 0.000 0.768 227 P CB 0.568 31.745 31.700 -0.871 0.000 0.838 228 T N 0.752 115.225 114.554 -0.135 0.000 2.813 228 T HA 0.152 4.473 4.350 -0.047 0.000 0.297 228 T C -1.826 172.969 174.700 0.158 0.000 1.036 228 T CA -1.370 60.756 62.100 0.045 0.000 1.044 228 T CB -0.034 68.855 68.868 0.036 0.000 0.993 228 T HN 0.177 nan 8.240 nan 0.000 0.535 229 P HA -0.041 nan 4.420 nan 0.000 0.218 229 P C 1.245 178.715 177.300 0.284 0.000 1.148 229 P CA 0.918 64.244 63.100 0.377 0.000 0.822 229 P CB 0.062 31.866 31.700 0.173 0.000 0.784 230 E N -0.756 119.543 120.200 0.166 0.000 2.072 230 E HA -0.150 4.171 4.350 -0.047 0.000 0.191 230 E C 1.774 178.456 176.600 0.138 0.000 0.985 230 E CA 1.227 57.707 56.400 0.134 0.000 0.801 230 E CB -0.941 28.809 29.700 0.084 0.000 0.750 230 E HN 0.355 nan 8.360 nan 0.000 0.452 231 N N 0.020 118.784 118.700 0.106 0.000 2.069 231 N HA -0.151 4.561 4.740 -0.047 0.000 0.191 231 N C 1.766 177.392 175.510 0.194 0.000 1.031 231 N CA 1.161 54.277 53.050 0.110 0.000 0.852 231 N CB -0.128 38.396 38.487 0.063 0.000 1.018 231 N HN 0.092 nan 8.380 nan 0.000 0.423 232 I N 0.795 121.435 120.570 0.117 0.000 2.286 232 I HA -0.193 3.949 4.170 -0.047 0.000 0.245 232 I C 1.483 177.716 176.117 0.194 0.000 1.104 232 I CA 0.928 62.259 61.300 0.051 0.000 1.397 232 I CB -0.244 37.548 38.000 -0.346 0.000 1.072 232 I HN 0.079 nan 8.210 nan 0.000 0.417 233 D N 0.696 121.249 120.400 0.254 0.000 2.123 233 D HA -0.212 4.399 4.640 -0.047 0.000 0.196 233 D C 2.199 178.630 176.300 0.219 0.000 0.992 233 D CA 1.116 55.259 54.000 0.238 0.000 0.833 233 D CB -0.225 40.710 40.800 0.224 0.000 0.954 233 D HN 0.208 nan 8.370 nan 0.000 0.455 234 R N -0.631 120.013 120.500 0.240 0.000 2.081 234 R HA -0.148 4.164 4.340 -0.047 0.000 0.235 234 R C 2.232 178.760 176.300 0.380 0.000 1.131 234 R CA 0.913 57.182 56.100 0.282 0.000 0.960 234 R CB -0.467 29.977 30.300 0.240 0.000 0.856 234 R HN 0.147 nan 8.270 nan 0.000 0.436 235 F N 0.956 121.064 119.950 0.264 0.000 2.134 235 F HA -0.129 4.370 4.527 -0.046 0.000 0.299 235 F C 1.645 177.611 175.800 0.276 0.000 1.097 235 F CA 1.172 59.362 58.000 0.317 0.000 1.264 235 F CB -0.345 38.869 39.000 0.356 0.000 1.001 235 F HN 0.009 nan 8.300 nan 0.000 0.479 236 L N 0.377 121.603 121.223 0.004 0.000 2.093 236 L HA -0.077 4.234 4.340 -0.047 0.000 0.208 236 L C 2.690 179.512 176.870 -0.081 0.000 1.085 236 L CA 1.773 56.529 54.840 -0.139 0.000 0.755 236 L CB -1.578 40.469 42.059 -0.019 0.000 0.904 236 L HN 0.225 nan 8.230 nan 0.000 0.435 237 A N -1.215 121.622 122.820 0.028 0.000 1.930 237 A HA -0.248 4.044 4.320 -0.047 0.000 0.217 237 A C 2.290 179.858 177.584 -0.028 0.000 1.175 237 A CA 1.549 53.607 52.037 0.036 0.000 0.627 237 A CB -0.916 18.149 19.000 0.108 0.000 0.815 237 A HN 0.441 nan 8.150 nan 0.000 0.443 238 F N -1.087 118.717 119.950 -0.244 0.000 2.113 238 F HA -0.181 4.317 4.527 -0.048 0.000 0.297 238 F C 2.138 177.643 175.800 -0.493 0.000 1.103 238 F CA 1.961 59.665 58.000 -0.494 0.000 1.248 238 F CB -0.409 38.051 39.000 -0.899 0.000 0.999 238 F HN 0.332 nan 8.300 nan 0.000 0.475 239 Y N 1.637 121.475 120.300 -0.769 0.000 2.151 239 Y HA -0.233 4.289 4.550 -0.047 0.000 0.284 239 Y C 2.529 178.092 175.900 -0.561 0.000 1.166 239 Y CA 1.988 59.598 58.100 -0.817 0.000 1.163 239 Y CB -0.519 37.484 38.460 -0.763 0.000 0.974 239 Y HN -0.011 nan 8.280 nan 0.000 0.511 240 R N -0.746 119.562 120.500 -0.320 0.000 2.193 240 R HA -0.122 4.189 4.340 -0.047 0.000 0.229 240 R C 2.112 178.224 176.300 -0.313 0.000 1.110 240 R CA 1.609 57.552 56.100 -0.262 0.000 0.988 240 R CB -0.523 29.716 30.300 -0.101 0.000 0.871 240 R HN 0.547 nan 8.270 nan 0.000 0.458 241 T N -1.809 112.517 114.554 -0.380 0.000 3.081 241 T HA 0.137 4.458 4.350 -0.047 0.000 0.255 241 T C 0.891 175.364 174.700 -0.379 0.000 1.113 241 T CA -0.048 61.865 62.100 -0.312 0.000 1.082 241 T CB -0.005 68.716 68.868 -0.244 0.000 0.939 241 T HN -0.029 nan 8.240 nan 0.000 0.506 242 L N 3.426 124.297 121.223 -0.587 0.000 2.453 242 L HA 0.332 4.644 4.340 -0.047 0.000 0.272 242 L C -1.557 175.118 176.870 -0.325 0.000 1.182 242 L CA -1.901 52.615 54.840 -0.541 0.000 0.858 242 L CB 0.017 41.611 42.059 -0.776 0.000 1.120 242 L HN 0.176 nan 8.230 nan 0.000 0.474 243 P HA 0.016 nan 4.420 nan 0.000 0.274 243 P C -0.001 177.237 177.300 -0.104 0.000 1.246 243 P CA -0.541 62.497 63.100 -0.103 0.000 0.795 243 P CB 0.909 32.593 31.700 -0.028 0.000 1.006 244 Q N 0.797 120.556 119.800 -0.067 0.000 2.112 244 Q HA -0.221 4.091 4.340 -0.047 0.000 0.206 244 Q C 0.834 176.852 176.000 0.030 0.000 0.987 244 Q CA 2.219 57.998 55.803 -0.039 0.000 0.858 244 Q CB -0.179 28.552 28.738 -0.012 0.000 0.905 244 Q HN 0.518 nan 8.270 nan 0.000 0.420 245 D N -0.667 119.769 120.400 0.060 0.000 2.336 245 D HA 0.147 4.759 4.640 -0.047 0.000 0.228 245 D C -0.259 176.126 176.300 0.143 0.000 1.120 245 D CA 0.214 54.287 54.000 0.122 0.000 0.839 245 D CB -0.194 40.657 40.800 0.085 0.000 0.932 245 D HN 0.279 nan 8.370 nan 0.000 0.509 246 A N 0.487 123.374 122.820 0.112 0.000 2.462 246 A HA 0.301 4.593 4.320 -0.047 0.000 0.243 246 A C -0.438 177.287 177.584 0.236 0.000 1.076 246 A CA -0.514 51.632 52.037 0.180 0.000 0.773 246 A CB 0.275 19.310 19.000 0.059 0.000 1.010 246 A HN 0.457 nan 8.150 nan 0.000 0.493 247 W N 4.048 125.451 121.300 0.172 0.000 2.532 247 W HA 0.561 5.192 4.660 -0.048 0.000 0.321 247 W C -2.000 174.640 176.519 0.202 0.000 1.037 247 W CA -0.914 56.533 57.345 0.170 0.000 1.220 247 W CB 1.263 30.788 29.460 0.108 0.000 1.361 247 W HN 0.534 nan 8.180 nan 0.000 0.468 248 L N 6.215 127.436 121.223 -0.003 0.000 2.287 248 L HA 0.181 4.492 4.340 -0.047 0.000 0.287 248 L C -0.537 176.361 176.870 0.046 0.000 1.022 248 L CA -0.844 53.992 54.840 -0.007 0.000 0.814 248 L CB 1.323 43.189 42.059 -0.322 0.000 1.217 248 L HN 0.389 nan 8.230 nan 0.000 0.420 249 H N 3.561 122.723 119.070 0.153 0.000 2.623 249 H HA 0.453 4.981 4.556 -0.047 0.000 0.299 249 H C -1.101 174.307 175.328 0.132 0.000 1.052 249 H CA -0.415 55.798 56.048 0.274 0.000 1.231 249 H CB 0.490 30.473 29.762 0.369 0.000 1.389 249 H HN 0.238 nan 8.280 nan 0.000 0.469 250 F N 4.422 124.258 119.950 -0.190 0.000 2.379 250 F HA 0.330 4.830 4.527 -0.046 0.000 0.332 250 F C 0.645 176.374 175.800 -0.118 0.000 1.096 250 F CA -0.165 57.756 58.000 -0.131 0.000 1.105 250 F CB 0.915 39.834 39.000 -0.136 0.000 1.189 250 F HN 0.783 nan 8.300 nan 0.000 0.515 254 A N 0.522 123.346 122.820 0.007 0.000 2.459 254 A HA 0.796 5.088 4.320 -0.047 0.000 0.296 254 A C 0.556 178.170 177.584 0.049 0.000 1.039 254 A CA 0.119 52.178 52.037 0.035 0.000 0.698 254 A CB 1.168 20.186 19.000 0.029 0.000 1.261 254 A HN 1.286 nan 8.150 nan 0.000 0.405 255 G N -0.494 108.353 108.800 0.078 0.000 2.512 255 G HA2 0.250 4.182 3.960 -0.047 0.000 0.210 255 G HA3 0.250 4.182 3.960 -0.047 0.000 0.210 255 G C 0.338 175.299 174.900 0.102 0.000 1.295 255 G CA 0.237 45.394 45.100 0.095 0.000 0.934 255 G HN 2.204 nan 8.290 nan 0.000 0.554 256 V N -2.775 117.203 119.914 0.106 0.000 3.329 256 V HA 0.676 4.767 4.120 -0.047 0.000 0.317 256 V C 1.786 177.922 176.094 0.069 0.000 1.495 256 V CA 1.234 63.604 62.300 0.116 0.000 1.105 256 V CB -0.042 31.892 31.823 0.185 0.000 0.985 256 V HN 2.118 nan 8.190 nan 0.000 0.475 257 G N 1.809 110.595 108.800 -0.023 0.000 2.484 257 G HA2 -0.169 3.763 3.960 -0.047 0.000 0.215 257 G HA3 -0.169 3.763 3.960 -0.047 0.000 0.215 257 G C 1.553 176.471 174.900 0.030 0.000 1.219 257 G CA 1.164 46.207 45.100 -0.095 0.000 0.791 257 G HN 0.481 nan 8.290 nan 0.000 0.550 258 R N 0.118 120.608 120.500 -0.017 0.000 2.075 258 R HA -0.021 4.290 4.340 -0.047 0.000 0.232 258 R C 3.076 179.381 176.300 0.008 0.000 1.126 258 R CA 1.745 57.839 56.100 -0.010 0.000 0.963 258 R CB -0.657 29.613 30.300 -0.051 0.000 0.858 258 R HN 0.543 nan 8.270 nan 0.000 0.435 259 T N -1.601 112.945 114.554 -0.013 0.000 2.746 259 T HA -0.129 4.193 4.350 -0.047 0.000 0.267 259 T C 1.940 176.578 174.700 -0.103 0.000 1.039 259 T CA 1.864 63.930 62.100 -0.057 0.000 1.142 259 T CB -0.613 68.274 68.868 0.032 0.000 0.866 259 T HN 0.109 nan 8.240 nan 0.000 0.444 260 T N 2.043 116.621 114.554 0.040 0.000 2.821 260 T HA 0.165 4.486 4.350 -0.047 0.000 0.267 260 T C 2.489 177.208 174.700 0.032 0.000 1.046 260 T CA 1.033 63.199 62.100 0.110 0.000 1.139 260 T CB -0.760 68.286 68.868 0.296 0.000 0.871 260 T HN 0.603 nan 8.240 nan 0.000 0.454 261 A N 1.077 123.872 122.820 -0.042 0.000 1.883 261 A HA -0.037 4.255 4.320 -0.047 0.000 0.217 261 A C 1.935 179.056 177.584 -0.771 0.000 1.186 261 A CA 1.422 53.134 52.037 -0.541 0.000 0.624 261 A CB -1.003 17.562 19.000 -0.726 0.000 0.822 261 A HN 0.494 nan 8.150 nan 0.000 0.444 262 F N -0.710 118.780 119.950 -0.766 0.000 2.325 262 F HA -0.004 4.495 4.527 -0.047 0.000 0.299 262 F C 2.479 177.637 175.800 -1.069 0.000 1.090 262 F CA 1.178 58.516 58.000 -1.103 0.000 1.392 262 F CB -0.306 37.830 39.000 -1.441 0.000 1.053 262 F HN 0.107 nan 8.300 nan 0.000 0.521 263 M N -0.911 118.270 119.600 -0.699 0.000 2.132 263 M HA -0.163 4.289 4.480 -0.047 0.000 0.263 263 M C 2.174 178.356 176.300 -0.196 0.000 1.065 263 M CA 1.091 56.157 55.300 -0.391 0.000 1.122 263 M CB -0.500 31.987 32.600 -0.189 0.000 1.365 263 M HN -0.040 nan 8.290 nan 0.000 0.411 264 V N 0.617 120.412 119.914 -0.199 0.000 2.295 264 V HA -0.288 3.803 4.120 -0.047 0.000 0.246 264 V C 2.372 178.391 176.094 -0.126 0.000 1.049 264 V CA 1.817 64.049 62.300 -0.113 0.000 1.024 264 V CB -0.518 31.242 31.823 -0.105 0.000 0.648 264 V HN 0.494 nan 8.190 nan 0.000 0.447 265 M N -0.481 118.925 119.600 -0.323 0.000 2.108 265 M HA -0.198 4.253 4.480 -0.047 0.000 0.261 265 M C 2.252 178.540 176.300 -0.020 0.000 1.066 265 M CA 2.321 57.435 55.300 -0.311 0.000 1.107 265 M CB -0.813 31.290 32.600 -0.829 0.000 1.356 265 M HN 0.386 nan 8.290 nan 0.000 0.406 266 T N -0.302 114.246 114.554 -0.011 0.000 2.746 266 T HA -0.168 4.153 4.350 -0.047 0.000 0.267 266 T C 1.465 176.190 174.700 0.043 0.000 1.039 266 T CA 1.549 63.704 62.100 0.092 0.000 1.142 266 T CB -0.405 68.638 68.868 0.291 0.000 0.866 266 T HN 0.354 nan 8.240 nan 0.000 0.444 267 D N 0.916 121.340 120.400 0.041 0.000 2.117 267 D HA -0.044 4.567 4.640 -0.047 0.000 0.197 267 D C 2.107 178.446 176.300 0.065 0.000 0.987 267 D CA 1.095 55.125 54.000 0.049 0.000 0.829 267 D CB -0.219 40.607 40.800 0.045 0.000 0.961 267 D HN 0.351 nan 8.370 nan 0.000 0.460 268 M N -0.460 119.198 119.600 0.096 0.000 2.117 268 M HA -0.131 4.321 4.480 -0.047 0.000 0.262 268 M C 2.402 178.735 176.300 0.055 0.000 1.065 268 M CA 0.948 56.328 55.300 0.134 0.000 1.114 268 M CB -0.155 32.593 32.600 0.247 0.000 1.361 268 M HN 0.043 nan 8.290 nan 0.000 0.408 269 L N -0.243 120.983 121.223 0.004 0.000 2.027 269 L HA -0.204 4.107 4.340 -0.047 0.000 0.206 269 L C 2.533 179.395 176.870 -0.013 0.000 1.074 269 L CA 1.368 56.144 54.840 -0.108 0.000 0.745 269 L CB -0.498 41.269 42.059 -0.487 0.000 0.898 269 L HN 0.263 nan 8.230 nan 0.000 0.433 270 K N 0.142 120.560 120.400 0.030 0.000 2.243 270 K HA -0.011 4.281 4.320 -0.047 0.000 0.201 270 K C 0.056 176.690 176.600 0.057 0.000 1.051 270 K CA 0.737 57.087 56.287 0.105 0.000 0.970 270 K CB 0.261 32.843 32.500 0.137 0.000 0.755 270 K HN 0.323 nan 8.250 nan 0.000 0.465 271 N N 1.030 119.757 118.700 0.045 0.000 2.696 271 N HA 0.115 4.826 4.740 -0.047 0.000 0.308 271 N C -2.311 173.227 175.510 0.048 0.000 1.915 271 N CA -1.085 51.988 53.050 0.039 0.000 0.906 271 N CB 1.537 40.048 38.487 0.039 0.000 1.284 271 N HN 0.073 nan 8.380 nan 0.000 0.488 272 P HA -0.177 nan 4.420 nan 0.000 0.223 272 P C 0.990 178.301 177.300 0.017 0.000 1.144 272 P CA 1.194 64.294 63.100 0.000 0.000 0.783 272 P CB 0.293 31.964 31.700 -0.048 0.000 0.771 273 S N -1.709 114.008 115.700 0.029 0.000 2.558 273 S HA 0.071 4.513 4.470 -0.047 0.000 0.217 273 S C 0.846 175.488 174.600 0.070 0.000 0.975 273 S CA -0.294 57.928 58.200 0.037 0.000 0.912 273 S CB -0.863 62.348 63.200 0.019 0.000 0.776 273 S HN -0.113 nan 8.310 nan 0.000 0.526 274 V N 3.877 123.844 119.914 0.088 0.000 2.614 274 V HA 0.356 4.448 4.120 -0.047 0.000 0.291 274 V C 0.902 177.076 176.094 0.134 0.000 1.049 274 V CA -0.338 62.019 62.300 0.095 0.000 1.038 274 V CB 1.023 32.896 31.823 0.084 0.000 0.980 274 V HN 0.648 nan 8.190 nan 0.000 0.481 275 S N 4.679 120.436 115.700 0.094 0.000 2.579 275 S HA 0.131 4.573 4.470 -0.047 0.000 0.275 275 S C 0.935 175.513 174.600 -0.038 0.000 1.345 275 S CA -0.385 57.848 58.200 0.056 0.000 1.031 275 S CB 0.752 63.973 63.200 0.036 0.000 0.892 275 S HN 0.634 nan 8.310 nan 0.000 0.529 276 L N 2.000 123.042 121.223 -0.301 0.000 2.013 276 L HA -0.091 4.221 4.340 -0.047 0.000 0.212 276 L C 2.514 179.299 176.870 -0.141 0.000 1.073 276 L CA 2.251 56.808 54.840 -0.472 0.000 0.753 276 L CB -1.116 40.444 42.059 -0.832 0.000 0.890 276 L HN 0.998 nan 8.230 nan 0.000 0.432 277 K N -0.892 119.466 120.400 -0.071 0.000 2.032 277 K HA -0.221 4.071 4.320 -0.047 0.000 0.209 277 K C 1.809 178.514 176.600 0.174 0.000 1.048 277 K CA 1.907 58.227 56.287 0.055 0.000 0.927 277 K CB -0.217 32.242 32.500 -0.068 0.000 0.712 277 K HN 0.400 nan 8.250 nan 0.000 0.441 278 D N 0.738 121.219 120.400 0.136 0.000 2.117 278 D HA -0.140 4.472 4.640 -0.047 0.000 0.197 278 D C 1.975 178.386 176.300 0.185 0.000 0.987 278 D CA 0.891 55.007 54.000 0.192 0.000 0.829 278 D CB -0.036 40.843 40.800 0.132 0.000 0.961 278 D HN 0.216 nan 8.370 nan 0.000 0.460 279 I N 0.917 121.561 120.570 0.123 0.000 2.179 279 I HA -0.219 3.922 4.170 -0.047 0.000 0.242 279 I C 2.553 178.746 176.117 0.128 0.000 1.088 279 I CA 0.834 62.199 61.300 0.108 0.000 1.357 279 I CB -0.934 37.114 38.000 0.081 0.000 1.051 279 I HN 0.067 nan 8.210 nan 0.000 0.409 280 L N -0.927 120.370 121.223 0.125 0.000 2.056 280 L HA -0.242 4.069 4.340 -0.047 0.000 0.207 280 L C 2.731 179.750 176.870 0.248 0.000 1.078 280 L CA 1.564 56.455 54.840 0.086 0.000 0.749 280 L CB -0.911 41.102 42.059 -0.075 0.000 0.901 280 L HN 0.130 nan 8.230 nan 0.000 0.433 281 Y N 0.777 121.217 120.300 0.234 0.000 2.145 281 Y HA -0.255 4.267 4.550 -0.047 0.000 0.286 281 Y C 2.970 178.983 175.900 0.188 0.000 1.145 281 Y CA 1.747 60.006 58.100 0.266 0.000 1.148 281 Y CB -0.145 38.477 38.460 0.270 0.000 0.981 281 Y HN 0.172 nan 8.280 nan 0.000 0.507 282 R N -0.217 120.463 120.500 0.301 0.000 2.115 282 R HA -0.143 4.168 4.340 -0.047 0.000 0.230 282 R C 1.652 178.022 176.300 0.117 0.000 1.111 282 R CA 1.332 57.536 56.100 0.174 0.000 0.976 282 R CB -0.476 29.901 30.300 0.129 0.000 0.870 282 R HN 0.270 nan 8.270 nan 0.000 0.445 283 Q N 0.391 120.264 119.800 0.122 0.000 2.230 283 Q HA -0.138 4.174 4.340 -0.047 0.000 0.202 283 Q C 1.971 178.026 176.000 0.092 0.000 0.963 283 Q CA 1.424 57.281 55.803 0.090 0.000 0.866 283 Q CB -0.389 28.402 28.738 0.087 0.000 0.931 283 Q HN 0.663 nan 8.270 nan 0.000 0.452 284 H N 0.770 119.846 119.070 0.009 0.000 2.363 284 H HA 0.003 4.533 4.556 -0.045 0.000 0.301 284 H C 0.999 176.314 175.328 -0.022 0.000 1.074 284 H CA 0.980 56.991 56.048 -0.062 0.000 1.354 284 H CB 0.515 30.176 29.762 -0.168 0.000 1.397 284 H HN 0.269 nan 8.280 nan 0.000 0.516 285 E N 0.774 120.874 120.200 -0.168 0.000 2.418 285 E HA -0.068 4.253 4.350 -0.047 0.000 0.197 285 E C 1.966 178.495 176.600 -0.119 0.000 1.026 285 E CA 0.763 57.043 56.400 -0.201 0.000 0.862 285 E CB 0.063 29.752 29.700 -0.018 0.000 0.799 285 E HN 0.698 nan 8.360 nan 0.000 0.518 286 I N -4.320 116.212 120.570 -0.063 0.000 3.793 286 I HA 0.357 4.498 4.170 -0.047 0.000 0.315 286 I C 1.167 177.264 176.117 -0.033 0.000 1.275 286 I CA 0.406 61.691 61.300 -0.026 0.000 1.214 286 I CB 0.504 38.510 38.000 0.011 0.000 1.018 286 I HN 0.038 nan 8.210 nan 0.000 0.439 287 G N 0.738 109.491 108.800 -0.079 0.000 2.205 287 G HA2 -0.112 3.820 3.960 -0.047 0.000 0.180 287 G HA3 -0.112 3.820 3.960 -0.047 0.000 0.180 287 G C 0.396 175.317 174.900 0.034 0.000 1.004 287 G CA -0.390 44.690 45.100 -0.034 0.000 0.670 287 G HN 0.747 nan 8.290 nan 0.000 0.496 288 G N -0.651 108.178 108.800 0.049 0.000 2.532 288 G HA2 0.638 4.570 3.960 -0.047 0.000 0.291 288 G HA3 0.638 4.570 3.960 -0.047 0.000 0.291 288 G C -0.119 174.922 174.900 0.235 0.000 1.349 288 G CA -0.709 44.474 45.100 0.139 0.000 1.038 288 G HN 0.534 nan 8.290 nan 0.000 0.518 289 F N -0.902 119.062 119.950 0.024 0.000 2.403 289 F HA 0.493 4.992 4.527 -0.047 0.000 0.320 289 F C -0.256 175.315 175.800 -0.381 0.000 1.176 289 F CA -0.693 57.224 58.000 -0.138 0.000 1.206 289 F CB 0.957 39.770 39.000 -0.312 0.000 1.235 289 F HN 0.368 nan 8.300 nan 0.000 0.565 290 Y N 4.075 123.244 120.300 -1.884 0.000 2.342 290 Y HA 0.244 4.766 4.550 -0.048 0.000 0.338 290 Y C -0.777 174.435 175.900 -1.147 0.000 0.965 290 Y CA -0.664 56.446 58.100 -1.650 0.000 1.159 290 Y CB 0.441 37.285 38.460 -2.693 0.000 1.157 290 Y HN 0.652 nan 8.280 nan 0.000 0.486 291 Y N 4.543 124.325 120.300 -0.864 0.000 2.495 291 Y HA 0.287 4.810 4.550 -0.045 0.000 0.293 291 Y C 1.191 176.771 175.900 -0.532 0.000 1.186 291 Y CA -0.129 57.734 58.100 -0.395 0.000 1.266 291 Y CB 0.285 38.681 38.460 -0.107 0.000 1.101 291 Y HN 0.760 nan 8.280 nan 0.000 0.517 292 G N -0.223 107.920 108.800 -1.094 0.000 2.613 292 G HA2 0.289 4.221 3.960 -0.047 0.000 0.303 292 G HA3 0.289 4.221 3.960 -0.047 0.000 0.303 292 G C -0.826 174.133 174.900 0.097 0.000 1.312 292 G CA -0.737 44.077 45.100 -0.478 0.000 1.036 292 G HN 0.153 nan 8.290 nan 0.000 0.513 293 E N -0.592 119.739 120.200 0.219 0.000 2.384 293 E HA 0.408 4.730 4.350 -0.047 0.000 0.266 293 E C -0.804 176.056 176.600 0.433 0.000 1.012 293 E CA 0.500 57.049 56.400 0.248 0.000 0.901 293 E CB 0.683 30.459 29.700 0.127 0.000 0.967 293 E HN 0.398 nan 8.360 nan 0.000 0.435 294 F N 0.147 120.179 119.950 0.136 0.000 2.719 294 F HA 0.440 4.935 4.527 -0.053 0.000 0.309 294 F C -2.880 172.942 175.800 0.036 0.000 1.138 294 F CA -2.577 55.492 58.000 0.116 0.000 0.943 294 F CB 0.831 39.971 39.000 0.235 0.000 1.304 294 F HN 0.137 nan 8.300 nan 0.000 0.445 295 P HA 0.288 nan 4.420 nan 0.000 0.273 295 P C -0.381 176.746 177.300 -0.288 0.000 1.319 295 P CA 0.286 63.256 63.100 -0.218 0.000 0.885 295 P CB 0.639 32.209 31.700 -0.217 0.000 1.015 296 I N 3.447 123.709 120.570 -0.515 0.000 2.533 296 I HA 0.096 4.237 4.170 -0.047 0.000 0.284 296 I C 0.906 176.925 176.117 -0.163 0.000 1.109 296 I CA 0.335 61.370 61.300 -0.443 0.000 1.412 296 I CB 0.178 37.925 38.000 -0.421 0.000 1.396 296 I HN 0.178 nan 8.210 nan 0.000 0.543 297 K N 5.085 125.440 120.400 -0.075 0.000 2.541 297 K HA 0.465 4.757 4.320 -0.047 0.000 0.250 297 K C -0.681 175.908 176.600 -0.018 0.000 0.950 297 K CA -0.534 55.730 56.287 -0.037 0.000 0.805 297 K CB 1.557 34.045 32.500 -0.020 0.000 1.166 297 K HN 0.700 nan 8.250 nan 0.000 0.430 298 T N -0.130 114.419 114.554 -0.008 0.000 2.930 298 T HA 0.572 4.894 4.350 -0.047 0.000 0.290 298 T C -0.485 174.216 174.700 0.002 0.000 1.052 298 T CA -1.025 61.077 62.100 0.003 0.000 1.017 298 T CB 1.087 69.955 68.868 0.001 0.000 1.137 298 T HN 0.404 nan 8.240 nan 0.000 0.511 299 K N 1.800 122.203 120.400 0.006 0.000 2.295 299 K HA 0.136 4.427 4.320 -0.047 0.000 0.270 299 K C 1.260 177.873 176.600 0.023 0.000 1.011 299 K CA -0.327 55.970 56.287 0.016 0.000 0.953 299 K CB 0.606 33.121 32.500 0.025 0.000 0.956 299 K HN 0.766 nan 8.250 nan 0.000 0.477 300 D N 2.692 123.111 120.400 0.031 0.000 2.170 300 D HA -0.268 4.343 4.640 -0.047 0.000 0.193 300 D C 0.849 177.189 176.300 0.066 0.000 1.004 300 D CA 1.519 55.544 54.000 0.042 0.000 0.860 300 D CB 0.029 40.854 40.800 0.041 0.000 0.931 300 D HN 0.326 nan 8.370 nan 0.000 0.448 301 K N 0.357 120.803 120.400 0.077 0.000 2.362 301 K HA -0.043 4.248 4.320 -0.047 0.000 0.200 301 K C 0.825 177.519 176.600 0.155 0.000 1.046 301 K CA 0.574 56.934 56.287 0.121 0.000 0.952 301 K CB 0.046 32.619 32.500 0.122 0.000 0.753 301 K HN 0.323 nan 8.250 nan 0.000 0.466 302 D N -0.351 120.076 120.400 0.044 0.000 2.402 302 D HA 0.015 4.627 4.640 -0.047 0.000 0.216 302 D C 1.235 177.380 176.300 -0.258 0.000 1.128 302 D CA 0.136 54.045 54.000 -0.153 0.000 0.833 302 D CB 0.478 41.185 40.800 -0.156 0.000 0.971 302 D HN 0.061 nan 8.370 nan 0.000 0.503 303 S N 0.431 116.110 115.700 -0.036 0.000 2.440 303 S HA -0.151 4.290 4.470 -0.047 0.000 0.238 303 S C 1.975 176.597 174.600 0.036 0.000 1.010 303 S CA 0.244 58.446 58.200 0.003 0.000 0.972 303 S CB -0.862 62.375 63.200 0.061 0.000 0.774 303 S HN 0.571 nan 8.310 nan 0.000 0.501 304 W N 2.062 123.403 121.300 0.069 0.000 2.421 304 W HA 0.085 4.721 4.660 -0.040 0.000 0.270 304 W C 1.137 177.761 176.519 0.176 0.000 1.233 304 W CA 0.664 58.070 57.345 0.101 0.000 1.226 304 W CB -0.630 28.880 29.460 0.083 0.000 1.121 304 W HN 0.315 nan 8.180 nan 0.000 0.579 305 K N 0.691 120.723 120.400 -0.613 0.000 2.296 305 K HA -0.046 4.245 4.320 -0.047 0.000 0.200 305 K C 2.112 178.688 176.600 -0.041 0.000 1.048 305 K CA 1.697 57.646 56.287 -0.563 0.000 0.966 305 K CB -0.326 31.670 32.500 -0.840 0.000 0.754 305 K HN -0.022 nan 8.250 nan 0.000 0.466 306 T N 2.431 117.023 114.554 0.062 0.000 2.624 306 T HA -0.239 4.082 4.350 -0.047 0.000 0.268 306 T C 1.789 176.568 174.700 0.132 0.000 1.041 306 T CA 2.123 64.319 62.100 0.160 0.000 1.159 306 T CB -0.224 68.686 68.868 0.069 0.000 0.863 306 T HN 0.452 nan 8.240 nan 0.000 0.434 307 K N 0.320 120.729 120.400 0.016 0.000 2.283 307 K HA -0.064 4.228 4.320 -0.047 0.000 0.202 307 K C 1.798 178.407 176.600 0.015 0.000 1.048 307 K CA 1.288 57.559 56.287 -0.026 0.000 0.948 307 K CB -0.488 31.912 32.500 -0.167 0.000 0.742 307 K HN 0.411 nan 8.250 nan 0.000 0.458 308 Y N -0.213 120.205 120.300 0.197 0.000 2.337 308 Y HA -0.095 4.427 4.550 -0.048 0.000 0.293 308 Y C 1.719 177.693 175.900 0.124 0.000 1.123 308 Y CA 0.660 58.863 58.100 0.171 0.000 1.201 308 Y CB -0.100 38.440 38.460 0.133 0.000 1.011 308 Y HN -0.044 nan 8.280 nan 0.000 0.545 309 Y N 0.076 120.548 120.300 0.287 0.000 2.200 309 Y HA -0.171 4.355 4.550 -0.040 0.000 0.290 309 Y C 2.328 178.353 175.900 0.208 0.000 1.137 309 Y CA 1.035 59.295 58.100 0.268 0.000 1.163 309 Y CB -0.430 38.170 38.460 0.232 0.000 0.988 309 Y HN -0.035 nan 8.280 nan 0.000 0.518 310 R N -0.078 120.591 120.500 0.282 0.000 2.096 310 R HA -0.187 4.124 4.340 -0.047 0.000 0.235 310 R C 2.156 178.532 176.300 0.127 0.000 1.127 310 R CA 1.541 57.737 56.100 0.160 0.000 0.968 310 R CB -0.371 29.993 30.300 0.107 0.000 0.861 310 R HN 0.442 nan 8.270 nan 0.000 0.440 311 E N 1.504 121.785 120.200 0.135 0.000 2.077 311 E HA -0.208 4.114 4.350 -0.047 0.000 0.193 311 E C 1.630 178.205 176.600 -0.043 0.000 0.989 311 E CA 1.350 57.744 56.400 -0.010 0.000 0.800 311 E CB 0.171 29.848 29.700 -0.040 0.000 0.746 311 E HN 0.218 nan 8.360 nan 0.000 0.452 312 K N 0.229 120.715 120.400 0.144 0.000 2.063 312 K HA -0.143 4.148 4.320 -0.047 0.000 0.208 312 K C 2.182 178.790 176.600 0.013 0.000 1.048 312 K CA 1.531 57.909 56.287 0.152 0.000 0.928 312 K CB -0.160 32.665 32.500 0.542 0.000 0.713 312 K HN 0.227 nan 8.250 nan 0.000 0.442 313 I N 0.465 121.122 120.570 0.145 0.000 2.163 313 I HA -0.287 3.854 4.170 -0.047 0.000 0.243 313 I C 2.169 178.259 176.117 -0.044 0.000 1.085 313 I CA 1.105 62.462 61.300 0.095 0.000 1.347 313 I CB -0.250 37.829 38.000 0.131 0.000 1.044 313 I HN -0.044 nan 8.210 nan 0.000 0.408 314 V N 0.306 120.173 119.914 -0.079 0.000 2.427 314 V HA -0.256 3.836 4.120 -0.047 0.000 0.248 314 V C 2.457 178.429 176.094 -0.204 0.000 1.051 314 V CA 1.415 63.653 62.300 -0.103 0.000 1.048 314 V CB -0.399 31.373 31.823 -0.085 0.000 0.666 314 V HN 0.364 nan 8.190 nan 0.000 0.456 315 M N -1.071 118.254 119.600 -0.459 0.000 2.254 315 M HA -0.040 4.412 4.480 -0.047 0.000 0.265 315 M C 2.186 178.050 176.300 -0.727 0.000 1.066 315 M CA 1.503 56.329 55.300 -0.790 0.000 1.123 315 M CB -0.897 30.590 32.600 -1.856 0.000 1.388 315 M HN 0.220 nan 8.290 nan 0.000 0.425 316 I N 0.408 120.581 120.570 -0.661 0.000 2.208 316 I HA -0.269 3.872 4.170 -0.047 0.000 0.245 316 I C 2.063 178.173 176.117 -0.012 0.000 1.097 316 I CA 1.547 62.673 61.300 -0.290 0.000 1.363 316 I CB -0.980 36.908 38.000 -0.186 0.000 1.051 316 I HN 0.391 nan 8.210 nan 0.000 0.413 317 E N 0.014 120.207 120.200 -0.013 0.000 2.106 317 E HA -0.276 4.045 4.350 -0.047 0.000 0.192 317 E C 2.120 178.849 176.600 0.215 0.000 0.984 317 E CA 0.949 57.407 56.400 0.097 0.000 0.806 317 E CB -0.088 29.645 29.700 0.055 0.000 0.750 317 E HN 0.344 nan 8.360 nan 0.000 0.458 318 Q N 0.112 120.036 119.800 0.206 0.000 2.119 318 Q HA -0.149 4.162 4.340 -0.047 0.000 0.201 318 Q C 1.690 178.015 176.000 0.541 0.000 0.972 318 Q CA 1.198 57.243 55.803 0.403 0.000 0.847 318 Q CB -0.248 28.732 28.738 0.403 0.000 0.903 318 Q HN 0.290 nan 8.270 nan 0.000 0.433 319 F N -0.702 119.402 119.950 0.257 0.000 2.186 319 F HA -0.185 4.313 4.527 -0.048 0.000 0.299 319 F C 1.916 177.769 175.800 0.088 0.000 1.090 319 F CA 1.417 59.438 58.000 0.035 0.000 1.307 319 F CB -0.466 38.387 39.000 -0.245 0.000 1.019 319 F HN 0.250 nan 8.300 nan 0.000 0.489 320 Y N 1.048 121.381 120.300 0.056 0.000 2.181 320 Y HA -0.215 4.308 4.550 -0.045 0.000 0.288 320 Y C 2.531 178.363 175.900 -0.112 0.000 1.146 320 Y CA 1.862 59.938 58.100 -0.040 0.000 1.164 320 Y CB -0.334 38.144 38.460 0.031 0.000 0.982 320 Y HN -0.069 nan 8.280 nan 0.000 0.515 321 R N -1.181 119.321 120.500 0.002 0.000 2.096 321 R HA -0.226 4.086 4.340 -0.047 0.000 0.235 321 R C 2.126 178.187 176.300 -0.398 0.000 1.127 321 R CA 1.723 57.780 56.100 -0.073 0.000 0.968 321 R CB -0.904 29.548 30.300 0.253 0.000 0.861 321 R HN 0.498 nan 8.270 nan 0.000 0.440 322 Y N 1.483 121.322 120.300 -0.769 0.000 2.145 322 Y HA -0.231 4.291 4.550 -0.048 0.000 0.286 322 Y C 2.103 177.508 175.900 -0.824 0.000 1.145 322 Y CA 1.304 58.614 58.100 -1.316 0.000 1.148 322 Y CB -0.335 37.548 38.460 -0.961 0.000 0.981 322 Y HN -0.250 nan 8.280 nan 0.000 0.507 323 V N 0.751 120.188 119.914 -0.795 0.000 2.295 323 V HA -0.315 3.776 4.120 -0.047 0.000 0.246 323 V C 2.425 178.154 176.094 -0.609 0.000 1.049 323 V CA 2.186 64.105 62.300 -0.634 0.000 1.024 323 V CB -0.720 30.807 31.823 -0.493 0.000 0.648 323 V HN 0.416 nan 8.190 nan 0.000 0.447 324 Q N -0.058 119.369 119.800 -0.623 0.000 2.124 324 Q HA -0.212 4.100 4.340 -0.047 0.000 0.202 324 Q C 2.143 177.889 176.000 -0.423 0.000 0.977 324 Q CA 1.615 57.118 55.803 -0.500 0.000 0.850 324 Q CB -0.310 28.126 28.738 -0.504 0.000 0.901 324 Q HN 0.726 nan 8.270 nan 0.000 0.429 325 E N -0.083 119.836 120.200 -0.469 0.000 2.299 325 E HA -0.054 4.268 4.350 -0.047 0.000 0.193 325 E C 0.748 177.065 176.600 -0.472 0.000 0.998 325 E CA 0.518 56.695 56.400 -0.372 0.000 0.851 325 E CB 0.108 29.667 29.700 -0.235 0.000 0.795 325 E HN 0.384 nan 8.360 nan 0.000 0.492 326 N N -0.086 118.164 118.700 -0.750 0.000 2.171 326 N HA 0.016 4.728 4.740 -0.047 0.000 0.212 326 N C 1.239 176.089 175.510 -1.101 0.000 1.184 326 N CA -0.145 52.404 53.050 -0.836 0.000 0.888 326 N CB 0.426 38.291 38.487 -1.036 0.000 1.038 326 N HN 0.082 nan 8.380 nan 0.000 0.517 327 R N 0.731 120.637 120.500 -0.990 0.000 2.075 327 R HA 0.136 4.448 4.340 -0.047 0.000 0.232 327 R C 1.887 177.856 176.300 -0.552 0.000 1.126 327 R CA 1.404 56.946 56.100 -0.930 0.000 0.963 327 R CB -0.555 29.476 30.300 -0.448 0.000 0.858 327 R HN 0.068 nan 8.270 nan 0.000 0.435 328 A N 2.520 125.105 122.820 -0.391 0.000 1.940 328 A HA -0.211 4.080 4.320 -0.047 0.000 0.219 328 A C 1.538 178.993 177.584 -0.215 0.000 1.176 328 A CA 1.852 53.742 52.037 -0.245 0.000 0.631 328 A CB -0.519 18.367 19.000 -0.189 0.000 0.814 328 A HN 0.674 nan 8.150 nan 0.000 0.446 329 D N -2.464 117.781 120.400 -0.259 0.000 2.342 329 D HA 0.320 4.931 4.640 -0.047 0.000 0.221 329 D C 0.954 177.159 176.300 -0.159 0.000 1.101 329 D CA 0.610 54.506 54.000 -0.172 0.000 0.837 329 D CB -0.629 40.093 40.800 -0.130 0.000 0.938 329 D HN 0.805 nan 8.370 nan 0.000 0.508 330 G N 0.466 109.125 108.800 -0.235 0.000 2.160 330 G HA2 -0.351 3.581 3.960 -0.047 0.000 0.244 330 G HA3 -0.351 3.581 3.960 -0.047 0.000 0.244 330 G C 0.039 174.963 174.900 0.040 0.000 1.022 330 G CA -0.108 44.939 45.100 -0.088 0.000 0.741 330 G HN 0.281 nan 8.290 nan 0.000 0.508 331 Y N -2.077 118.174 120.300 -0.081 0.000 3.125 331 Y HA -0.265 4.256 4.550 -0.048 0.000 0.200 331 Y C 1.721 177.640 175.900 0.033 0.000 1.373 331 Y CA 1.360 59.434 58.100 -0.044 0.000 1.180 331 Y CB -2.152 36.312 38.460 0.008 0.000 1.381 331 Y HN 0.595 nan 8.280 nan 0.000 0.501 332 Q N -0.967 118.886 119.800 0.088 0.000 2.436 332 Q HA 0.013 4.325 4.340 -0.047 0.000 0.209 332 Q C 0.473 176.560 176.000 0.144 0.000 0.965 332 Q CA 1.233 57.097 55.803 0.102 0.000 0.910 332 Q CB 0.358 29.127 28.738 0.052 0.000 0.980 332 Q HN 0.435 nan 8.270 nan 0.000 0.491 333 T N 2.615 117.284 114.554 0.191 0.000 2.792 333 T HA 0.324 4.645 4.350 -0.047 0.000 0.280 333 T C -2.475 172.455 174.700 0.382 0.000 0.990 333 T CA -1.454 60.797 62.100 0.252 0.000 0.960 333 T CB 1.927 70.954 68.868 0.264 0.000 0.939 333 T HN 0.008 nan 8.240 nan 0.000 0.439 334 P HA 0.025 nan 4.420 nan 0.000 0.274 334 P C 0.923 178.389 177.300 0.277 0.000 1.246 334 P CA -0.723 62.574 63.100 0.328 0.000 0.795 334 P CB 1.127 32.963 31.700 0.227 0.000 1.006 335 W N 2.695 123.871 121.300 -0.208 0.000 2.318 335 W HA -0.244 4.387 4.660 -0.049 0.000 0.313 335 W C 1.741 178.245 176.519 -0.026 0.000 1.221 335 W CA 2.653 59.682 57.345 -0.526 0.000 1.266 335 W CB -1.071 28.111 29.460 -0.464 0.000 1.150 335 W HN 0.468 nan 8.180 nan 0.000 0.496 336 S N 0.728 116.416 115.700 -0.019 0.000 2.370 336 S HA -0.221 4.220 4.470 -0.047 0.000 0.226 336 S C 1.817 176.362 174.600 -0.092 0.000 1.033 336 S CA 1.810 59.928 58.200 -0.137 0.000 1.011 336 S CB -1.051 62.174 63.200 0.042 0.000 0.852 336 S HN 0.142 nan 8.310 nan 0.000 0.457 337 V N 0.198 120.137 119.914 0.042 0.000 2.307 337 V HA -0.091 4.000 4.120 -0.047 0.000 0.245 337 V C 2.168 178.332 176.094 0.117 0.000 1.045 337 V CA 1.784 64.131 62.300 0.079 0.000 1.024 337 V CB -1.055 30.849 31.823 0.136 0.000 0.651 337 V HN 0.741 nan 8.190 nan 0.000 0.449 338 W N 0.375 121.681 121.300 0.009 0.000 2.363 338 W HA -0.199 4.432 4.660 -0.049 0.000 0.296 338 W C 2.128 178.648 176.519 0.002 0.000 1.212 338 W CA 1.672 59.075 57.345 0.096 0.000 1.260 338 W CB -0.173 29.416 29.460 0.215 0.000 1.131 338 W HN 0.222 nan 8.180 nan 0.000 0.530 339 L N 1.567 122.744 121.223 -0.078 0.000 2.141 339 L HA -0.114 4.198 4.340 -0.047 0.000 0.209 339 L C 2.225 178.914 176.870 -0.301 0.000 1.094 339 L CA 1.979 56.592 54.840 -0.379 0.000 0.763 339 L CB -0.817 40.755 42.059 -0.813 0.000 0.908 339 L HN -0.098 nan 8.230 nan 0.000 0.437 340 K N -0.908 119.365 120.400 -0.210 0.000 2.148 340 K HA -0.059 4.232 4.320 -0.047 0.000 0.204 340 K C 1.988 178.468 176.600 -0.200 0.000 1.050 340 K CA 1.376 57.564 56.287 -0.164 0.000 0.942 340 K CB -0.068 32.370 32.500 -0.102 0.000 0.724 340 K HN 0.560 nan 8.250 nan 0.000 0.446 341 S N -0.489 115.067 115.700 -0.239 0.000 2.528 341 S HA -0.008 4.433 4.470 -0.047 0.000 0.219 341 S C 0.266 174.443 174.600 -0.705 0.000 0.985 341 S CA 0.080 58.052 58.200 -0.379 0.000 0.914 341 S CB -0.093 62.909 63.200 -0.331 0.000 0.776 341 S HN 0.267 nan 8.310 nan 0.000 0.526 342 H N 2.282 120.987 119.070 -0.609 0.000 2.379 342 H HA 0.441 4.969 4.556 -0.048 0.000 0.229 342 H C -2.856 172.174 175.328 -0.495 0.000 1.423 342 H CA -1.860 53.776 56.048 -0.687 0.000 1.375 342 H CB 0.457 29.401 29.762 -1.364 0.000 1.592 342 H HN 0.318 nan 8.280 nan 0.000 0.507 343 P HA 0.112 nan 4.420 nan 0.000 0.269 343 P C 0.106 177.346 177.300 -0.100 0.000 1.209 343 P CA -0.127 62.877 63.100 -0.160 0.000 0.776 343 P CB 1.183 32.807 31.700 -0.127 0.000 0.876 344 A N 3.296 126.074 122.820 -0.069 0.000 2.322 344 A HA 0.424 4.715 4.320 -0.047 0.000 0.269 344 A C 0.038 177.604 177.584 -0.029 0.000 1.094 344 A CA -0.113 51.905 52.037 -0.031 0.000 0.807 344 A CB 0.011 18.987 19.000 -0.040 0.000 1.047 344 A HN 0.419 nan 8.150 nan 0.000 0.487 345 K N 0.736 121.129 120.400 -0.010 0.000 2.270 345 K HA 0.636 4.928 4.320 -0.047 0.000 0.255 345 K C 0.300 176.907 176.600 0.013 0.000 0.936 345 K CA 0.062 56.351 56.287 0.003 0.000 0.809 345 K CB 1.815 34.318 32.500 0.006 0.000 1.131 345 K HN 0.885 nan 8.250 nan 0.000 0.427 346 A N 0.000 122.844 122.820 0.040 0.000 2.254 346 A HA 0.000 4.292 4.320 -0.047 0.000 0.244 346 A CA 0.000 52.075 52.037 0.063 0.000 0.836 346 A CB 0.000 19.073 19.000 0.122 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486