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 3d1o_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 QDAWLHFHCE 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 -0.000 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 -0.004 0.000 0.612 35 V N 3.918 123.833 119.914 0.002 0.000 2.407 35 V HA 0.373 4.494 4.120 0.001 0.000 0.278 35 V C 1.686 177.792 176.094 0.019 0.000 1.037 35 V CA -0.250 62.058 62.300 0.013 0.000 0.900 35 V CB 1.372 33.205 31.823 0.016 0.000 0.983 35 V HN 1.047 nan 8.190 nan 0.000 0.459 36 T N 2.701 117.270 114.554 0.026 0.000 2.732 36 T HA -0.000 4.350 4.350 0.001 0.000 0.261 36 T C 0.482 175.210 174.700 0.047 0.000 1.040 36 T CA 1.074 63.192 62.100 0.030 0.000 1.145 36 T CB 0.033 68.918 68.868 0.027 0.000 0.866 36 T HN 0.623 nan 8.240 nan 0.000 0.427 37 E N 1.498 121.741 120.200 0.072 0.000 2.241 37 E HA 0.355 4.706 4.350 0.001 0.000 0.263 37 E C -2.580 174.102 176.600 0.137 0.000 0.882 37 E CA -2.288 54.177 56.400 0.109 0.000 0.769 37 E CB 1.958 31.752 29.700 0.156 0.000 1.185 37 E HN 0.231 nan 8.360 nan 0.000 0.415 38 P HA 0.178 nan 4.420 nan 0.000 0.276 38 P C 0.158 177.481 177.300 0.039 0.000 1.252 38 P CA -0.545 62.591 63.100 0.060 0.000 0.802 38 P CB 0.877 32.578 31.700 0.002 0.000 1.035 39 V N 1.116 121.010 119.914 -0.032 0.000 2.720 39 V HA 0.215 4.336 4.120 0.001 0.000 0.307 39 V C 1.788 177.735 176.094 -0.246 0.000 1.071 39 V CA 2.123 64.252 62.300 -0.285 0.000 1.199 39 V CB -0.399 31.308 31.823 -0.193 0.000 0.900 39 V HN 1.129 nan 8.190 nan 0.000 0.494 40 G N 4.014 112.602 108.800 -0.354 0.000 2.213 40 G HA2 -0.213 3.748 3.960 0.001 0.000 0.226 40 G HA3 -0.213 3.748 3.960 0.001 0.000 0.226 40 G C 0.540 175.508 174.900 0.114 0.000 0.992 40 G CA 0.215 45.294 45.100 -0.035 0.000 0.632 40 G HN 0.807 nan 8.290 nan 0.000 0.511 41 S N 0.086 115.809 115.700 0.039 0.000 2.941 41 S HA 0.379 4.850 4.470 0.001 0.000 0.251 41 S C 1.140 175.889 174.600 0.249 0.000 1.029 41 S CA -0.298 57.986 58.200 0.140 0.000 1.062 41 S CB 0.065 63.329 63.200 0.107 0.000 0.977 41 S HN 0.333 nan 8.310 nan 0.000 0.552 42 Y N 2.116 122.516 120.300 0.166 0.000 2.193 42 Y HA -0.156 4.395 4.550 0.001 0.000 0.285 42 Y C 2.594 178.632 175.900 0.230 0.000 1.166 42 Y CA 0.410 58.609 58.100 0.164 0.000 1.181 42 Y CB -1.118 37.415 38.460 0.121 0.000 0.976 42 Y HN 0.463 nan 8.280 nan 0.000 0.520 43 A N 0.288 123.372 122.820 0.440 0.000 2.024 43 A HA -0.225 4.095 4.320 0.001 0.000 0.220 43 A C 2.310 179.902 177.584 0.014 0.000 1.164 43 A CA 1.431 53.569 52.037 0.168 0.000 0.643 43 A CB -0.636 18.294 19.000 -0.117 0.000 0.806 43 A HN 0.442 nan 8.150 nan 0.000 0.451 44 R N -0.517 120.020 120.500 0.062 0.000 2.241 44 R HA -0.062 4.279 4.340 0.001 0.000 0.224 44 R C 2.088 178.418 176.300 0.050 0.000 1.101 44 R CA 0.875 56.991 56.100 0.027 0.000 0.995 44 R CB -0.370 29.959 30.300 0.048 0.000 0.870 44 R HN 0.523 nan 8.270 nan 0.000 0.463 45 A N 0.979 123.855 122.820 0.094 0.000 2.119 45 A HA -0.031 4.290 4.320 0.001 0.000 0.216 45 A C 0.524 178.173 177.584 0.108 0.000 1.152 45 A CA 0.438 52.530 52.037 0.091 0.000 0.708 45 A CB 0.104 19.158 19.000 0.090 0.000 0.805 45 A HN 0.113 nan 8.150 nan 0.000 0.460 46 E N 0.681 120.950 120.200 0.113 0.000 2.373 46 E HA 0.187 4.538 4.350 0.001 0.000 0.263 46 E C -0.495 176.212 176.600 0.177 0.000 1.073 46 E CA -0.178 56.334 56.400 0.187 0.000 0.894 46 E CB 0.495 30.280 29.700 0.143 0.000 1.008 46 E HN 0.354 nan 8.360 nan 0.000 0.420 47 R N 2.857 123.532 120.500 0.292 0.000 2.198 47 R HA 0.178 4.519 4.340 0.001 0.000 0.339 47 R C -1.839 174.637 176.300 0.294 0.000 1.020 47 R CA -1.709 54.511 56.100 0.201 0.000 0.864 47 R CB 0.501 30.863 30.300 0.104 0.000 1.105 47 R HN 0.218 nan 8.270 nan 0.000 0.463 48 P HA -0.261 nan 4.420 nan 0.000 0.216 48 P C 1.236 178.642 177.300 0.177 0.000 1.150 48 P CA 1.188 64.421 63.100 0.222 0.000 0.843 48 P CB 0.201 31.959 31.700 0.096 0.000 0.787 49 Q N -0.686 119.159 119.800 0.074 0.000 2.364 49 Q HA -0.168 4.172 4.340 0.001 0.000 0.209 49 Q C 0.411 176.358 176.000 -0.089 0.000 0.977 49 Q CA 1.470 57.278 55.803 0.008 0.000 0.885 49 Q CB -0.934 27.801 28.738 -0.005 0.000 0.941 49 Q HN 0.292 nan 8.270 nan 0.000 0.464 50 D N -0.348 119.916 120.400 -0.227 0.000 2.339 50 D HA 0.121 4.762 4.640 0.001 0.000 0.217 50 D C -0.277 175.494 176.300 -0.882 0.000 1.050 50 D CA 0.152 53.806 54.000 -0.575 0.000 0.856 50 D CB 0.064 40.395 40.800 -0.781 0.000 0.922 50 D HN 0.288 nan 8.370 nan 0.000 0.518 51 F N 0.671 120.633 119.950 0.019 0.000 2.810 51 F HA 0.229 4.756 4.527 0.001 0.000 0.353 51 F C 0.544 176.341 175.800 -0.005 0.000 1.227 51 F CA -0.732 57.269 58.000 0.002 0.000 1.210 51 F CB 0.301 39.357 39.000 0.092 0.000 1.039 51 F HN -0.354 nan 8.300 nan 0.000 0.509 52 E N 1.139 121.398 120.200 0.098 0.000 2.415 52 E HA 0.258 4.609 4.350 0.001 0.000 0.262 52 E C 0.880 177.502 176.600 0.036 0.000 1.038 52 E CA -0.162 56.294 56.400 0.092 0.000 0.921 52 E CB 0.759 30.514 29.700 0.092 0.000 0.950 52 E HN 0.379 nan 8.360 nan 0.000 0.438 53 G N 1.467 110.225 108.800 -0.070 0.000 2.414 53 G HA2 0.138 4.098 3.960 0.001 0.000 0.236 53 G HA3 0.138 4.098 3.960 0.001 0.000 0.236 53 G C -0.033 174.482 174.900 -0.642 0.000 1.293 53 G CA -0.133 44.573 45.100 -0.657 0.000 0.869 53 G HN 0.633 nan 8.290 nan 0.000 0.556 54 F N -0.074 119.247 119.950 -1.048 0.000 2.974 54 F HA 0.601 5.129 4.527 0.001 0.000 0.357 54 F C -0.401 174.928 175.800 -0.785 0.000 1.114 54 F CA -0.806 56.795 58.000 -0.665 0.000 1.099 54 F CB 0.170 39.016 39.000 -0.257 0.000 1.205 54 F HN 0.569 nan 8.300 nan 0.000 0.535 55 V N 0.144 119.067 119.914 -1.651 0.000 3.108 55 V HA 0.287 4.408 4.120 0.001 0.000 0.287 55 V C -1.885 173.858 176.094 -0.584 0.000 1.436 55 V CA -1.175 60.670 62.300 -0.758 0.000 1.001 55 V CB 1.628 33.232 31.823 -0.365 0.000 1.141 55 V HN 0.277 nan 8.190 nan 0.000 0.443 56 W N 5.573 126.885 121.300 0.019 0.000 2.546 56 W HA 0.468 5.128 4.660 0.001 0.000 0.323 56 W C 0.843 177.282 176.519 -0.133 0.000 1.272 56 W CA -0.178 57.215 57.345 0.081 0.000 1.404 56 W CB 0.414 29.951 29.460 0.128 0.000 1.411 56 W HN 0.394 nan 8.180 nan 0.000 0.480 57 R N 3.475 124.030 120.500 0.090 0.000 2.390 57 R HA 0.186 4.526 4.340 0.001 0.000 0.291 57 R C -0.390 175.892 176.300 -0.031 0.000 1.070 57 R CA -0.910 55.143 56.100 -0.077 0.000 1.014 57 R CB 0.806 31.002 30.300 -0.174 0.000 1.007 57 R HN 0.420 nan 8.270 nan 0.000 0.466 58 L N 4.999 126.170 121.223 -0.088 0.000 2.456 58 L HA 0.057 4.398 4.340 0.001 0.000 0.277 58 L C 0.470 177.297 176.870 -0.071 0.000 1.124 58 L CA 0.621 55.418 54.840 -0.073 0.000 0.880 58 L CB 0.654 42.667 42.059 -0.077 0.000 1.192 58 L HN 0.628 nan 8.230 nan 0.000 0.463 59 D N 2.929 123.288 120.400 -0.069 0.000 2.234 59 D HA 0.002 4.642 4.640 0.001 0.000 0.205 59 D C 0.203 176.472 176.300 -0.053 0.000 0.962 59 D CA 0.916 54.870 54.000 -0.075 0.000 0.855 59 D CB 0.185 40.914 40.800 -0.118 0.000 0.951 59 D HN 0.548 nan 8.370 nan 0.000 0.500 60 N N 0.314 118.993 118.700 -0.034 0.000 2.521 60 N HA -0.036 4.705 4.740 0.001 0.000 0.269 60 N C -0.875 174.641 175.510 0.009 0.000 1.079 60 N CA -0.227 52.823 53.050 0.001 0.000 0.980 60 N CB 1.909 40.413 38.487 0.027 0.000 1.667 60 N HN -0.264 nan 8.380 nan 0.000 0.498 61 D N 1.634 122.041 120.400 0.011 0.000 2.363 61 D HA 0.126 4.767 4.640 0.001 0.000 0.226 61 D C 1.213 177.525 176.300 0.020 0.000 1.020 61 D CA 0.959 54.965 54.000 0.010 0.000 0.892 61 D CB -0.348 40.456 40.800 0.007 0.000 0.900 61 D HN 0.859 nan 8.370 nan 0.000 0.531 62 G N 0.532 109.351 108.800 0.033 0.000 2.168 62 G HA2 -0.379 3.582 3.960 0.001 0.000 0.257 62 G HA3 -0.379 3.582 3.960 0.001 0.000 0.257 62 G C 1.183 176.097 174.900 0.024 0.000 0.997 62 G CA 0.650 45.772 45.100 0.037 0.000 0.708 62 G HN 0.336 nan 8.290 nan 0.000 0.520 63 K N -0.008 120.405 120.400 0.022 0.000 2.167 63 K HA 0.060 4.381 4.320 0.001 0.000 0.203 63 K C 1.140 177.748 176.600 0.013 0.000 1.052 63 K CA 0.694 56.990 56.287 0.015 0.000 0.956 63 K CB 0.087 32.596 32.500 0.015 0.000 0.735 63 K HN 0.579 nan 8.250 nan 0.000 0.451 64 E N -0.096 120.116 120.200 0.019 0.000 2.283 64 E HA 0.241 4.592 4.350 0.001 0.000 0.267 64 E C 0.823 177.423 176.600 -0.000 0.000 1.045 64 E CA -0.119 56.289 56.400 0.013 0.000 0.884 64 E CB 1.267 30.983 29.700 0.027 0.000 1.106 64 E HN -0.016 nan 8.360 nan 0.000 0.408 65 A N 2.066 124.875 122.820 -0.019 0.000 2.014 65 A HA 0.017 4.338 4.320 0.001 0.000 0.218 65 A C 0.914 178.451 177.584 -0.078 0.000 1.163 65 A CA 0.992 53.000 52.037 -0.048 0.000 0.652 65 A CB 0.020 18.985 19.000 -0.059 0.000 0.808 65 A HN 0.436 nan 8.150 nan 0.000 0.449 66 L N -0.578 120.606 121.223 -0.065 0.000 2.309 66 L HA 0.407 4.748 4.340 0.001 0.000 0.261 66 L C -2.419 174.460 176.870 0.014 0.000 1.021 66 L CA -2.671 52.106 54.840 -0.105 0.000 0.823 66 L CB 2.258 44.194 42.059 -0.205 0.000 1.366 66 L HN -0.046 nan 8.230 nan 0.000 0.423 67 P HA 0.120 nan 4.420 nan 0.000 0.272 67 P C -0.971 176.457 177.300 0.212 0.000 1.240 67 P CA -0.523 62.696 63.100 0.197 0.000 0.791 67 P CB 0.575 32.483 31.700 0.348 0.000 0.978 68 R N 1.093 121.712 120.500 0.198 0.000 2.707 68 R HA 0.120 4.461 4.340 0.001 0.000 0.270 68 R C 0.954 177.397 176.300 0.239 0.000 1.083 68 R CA -0.263 55.949 56.100 0.186 0.000 1.182 68 R CB -0.904 29.479 30.300 0.138 0.000 1.084 68 R HN 0.575 nan 8.270 nan 0.000 0.528 69 N N 0.013 118.837 118.700 0.207 0.000 2.693 69 N HA -0.259 4.482 4.740 0.001 0.000 0.249 69 N C -0.448 175.208 175.510 0.244 0.000 1.119 69 N CA 0.692 53.860 53.050 0.197 0.000 0.717 69 N CB -1.297 37.294 38.487 0.174 0.000 1.071 69 N HN 0.451 nan 8.380 nan 0.000 0.555 70 F N 2.279 122.328 119.950 0.164 0.000 2.538 70 F HA 0.176 4.703 4.527 0.001 0.000 0.371 70 F C 1.097 177.004 175.800 0.179 0.000 1.087 70 F CA 0.031 58.151 58.000 0.199 0.000 1.250 70 F CB 0.507 39.603 39.000 0.160 0.000 1.110 70 F HN 0.139 nan 8.300 nan 0.000 0.570 71 R N 3.046 123.158 120.500 -0.646 0.000 2.664 71 R HA 0.577 4.918 4.340 0.001 0.000 0.266 71 R C -1.624 174.453 176.300 -0.372 0.000 1.046 71 R CA -0.802 55.063 56.100 -0.392 0.000 0.885 71 R CB 1.268 31.507 30.300 -0.101 0.000 1.254 71 R HN 0.654 nan 8.270 nan 0.000 0.465 72 T N -2.008 112.468 114.554 -0.130 0.000 2.916 72 T HA 0.284 4.635 4.350 0.001 0.000 0.292 72 T C 0.930 175.702 174.700 0.120 0.000 1.064 72 T CA -0.260 61.910 62.100 0.116 0.000 1.011 72 T CB 1.785 70.862 68.868 0.348 0.000 1.152 72 T HN 0.654 nan 8.240 nan 0.000 0.510 73 S N 0.205 115.983 115.700 0.131 0.000 2.547 73 S HA 0.111 4.582 4.470 0.001 0.000 0.235 73 S C 1.890 176.550 174.600 0.100 0.000 0.980 73 S CA 0.307 58.548 58.200 0.068 0.000 0.941 73 S CB -0.643 62.546 63.200 -0.017 0.000 0.763 73 S HN 1.044 nan 8.310 nan 0.000 0.532 74 A N 0.977 123.901 122.820 0.174 0.000 2.238 74 A HA 0.240 4.561 4.320 0.001 0.000 0.210 74 A C 0.230 177.884 177.584 0.116 0.000 1.179 74 A CA -0.202 51.932 52.037 0.162 0.000 0.827 74 A CB -0.110 19.029 19.000 0.231 0.000 0.856 74 A HN 0.382 nan 8.150 nan 0.000 0.488 75 D N 0.784 121.243 120.400 0.099 0.000 2.382 75 D HA 0.434 5.075 4.640 0.001 0.000 0.240 75 D C 0.509 176.840 176.300 0.052 0.000 1.146 75 D CA 0.557 54.600 54.000 0.071 0.000 0.897 75 D CB 0.822 41.653 40.800 0.053 0.000 1.197 75 D HN 0.305 nan 8.370 nan 0.000 0.432 76 A N 1.564 124.410 122.820 0.043 0.000 2.407 76 A HA 0.311 4.632 4.320 0.001 0.000 0.248 76 A C 0.291 177.888 177.584 0.021 0.000 1.082 76 A CA -0.467 51.589 52.037 0.031 0.000 0.785 76 A CB 0.070 19.087 19.000 0.028 0.000 1.020 76 A HN 0.529 nan 8.150 nan 0.000 0.489 77 L N 2.163 123.396 121.223 0.018 0.000 2.397 77 L HA 0.311 4.652 4.340 0.001 0.000 0.271 77 L C 0.801 177.672 176.870 0.002 0.000 1.148 77 L CA 0.070 54.917 54.840 0.012 0.000 0.825 77 L CB 0.245 42.320 42.059 0.027 0.000 1.117 77 L HN 0.818 nan 8.230 nan 0.000 0.456 78 R N 1.500 121.987 120.500 -0.020 0.000 2.875 78 R HA 0.691 5.032 4.340 0.001 0.000 0.251 78 R C -0.411 175.878 176.300 -0.018 0.000 1.123 78 R CA -0.981 55.106 56.100 -0.021 0.000 1.064 78 R CB 1.187 31.465 30.300 -0.037 0.000 1.205 78 R HN 0.702 nan 8.270 nan 0.000 0.503 79 A N 2.547 125.364 122.820 -0.005 0.000 2.498 79 A HA 0.215 4.536 4.320 0.001 0.000 0.239 79 A C -1.868 175.721 177.584 0.007 0.000 1.068 79 A CA -0.852 51.193 52.037 0.014 0.000 0.766 79 A CB -0.517 18.490 19.000 0.012 0.000 1.003 79 A HN 0.435 nan 8.150 nan 0.000 0.497 80 P HA 0.142 nan 4.420 nan 0.000 0.271 80 P C -0.486 176.905 177.300 0.152 0.000 1.218 80 P CA -0.167 63.025 63.100 0.153 0.000 0.780 80 P CB 0.553 32.297 31.700 0.073 0.000 0.901 81 E N 1.617 122.019 120.200 0.337 0.000 2.384 81 E HA -0.023 4.328 4.350 0.001 0.000 0.266 81 E C 1.352 177.901 176.600 -0.084 0.000 1.012 81 E CA -0.212 56.255 56.400 0.112 0.000 0.901 81 E CB 0.548 30.354 29.700 0.175 0.000 0.967 81 E HN 0.329 nan 8.360 nan 0.000 0.435 82 K N 3.082 123.378 120.400 -0.174 0.000 2.152 82 K HA -0.208 4.113 4.320 0.001 0.000 0.206 82 K C 1.804 178.102 176.600 -0.503 0.000 1.048 82 K CA 1.388 57.497 56.287 -0.297 0.000 0.933 82 K CB -0.138 32.220 32.500 -0.237 0.000 0.721 82 K HN 0.477 nan 8.250 nan 0.000 0.447 83 K N 0.081 120.177 120.400 -0.506 0.000 2.360 83 K HA -0.092 4.229 4.320 0.001 0.000 0.201 83 K C 1.514 177.766 176.600 -0.581 0.000 1.046 83 K CA 1.252 57.205 56.287 -0.557 0.000 0.945 83 K CB -0.276 31.842 32.500 -0.636 0.000 0.750 83 K HN 0.061 nan 8.250 nan 0.000 0.464 84 F N 1.021 120.712 119.950 -0.431 0.000 2.789 84 F HA 0.126 4.654 4.527 0.002 0.000 0.300 84 F C 0.016 175.703 175.800 -0.188 0.000 1.132 84 F CA -0.218 57.495 58.000 -0.478 0.000 1.404 84 F CB -0.216 38.234 39.000 -0.917 0.000 1.114 84 F HN 0.113 nan 8.300 nan 0.000 0.584 85 H N 0.934 119.951 119.070 -0.088 0.000 2.604 85 H HA -0.146 4.410 4.556 0.001 0.000 0.321 85 H C 0.136 175.419 175.328 -0.075 0.000 1.132 85 H CA 0.287 56.304 56.048 -0.051 0.000 1.129 85 H CB -1.714 28.049 29.762 0.001 0.000 1.526 85 H HN 0.283 nan 8.280 nan 0.000 0.415 86 L N -0.023 121.141 121.223 -0.098 0.000 2.440 86 L HA 0.293 4.634 4.340 0.001 0.000 0.262 86 L C 1.144 178.050 176.870 0.060 0.000 1.072 86 L CA -0.705 54.071 54.840 -0.106 0.000 0.798 86 L CB 0.621 42.412 42.059 -0.447 0.000 1.307 86 L HN 0.050 nan 8.230 nan 0.000 0.475 87 D N 0.155 120.681 120.400 0.210 0.000 2.422 87 D HA 0.250 4.891 4.640 0.001 0.000 0.227 87 D C 0.650 177.088 176.300 0.230 0.000 1.190 87 D CA -0.143 53.971 54.000 0.191 0.000 0.905 87 D CB 1.619 42.515 40.800 0.160 0.000 1.034 87 D HN 0.560 nan 8.370 nan 0.000 0.507 88 A N 3.547 126.448 122.820 0.135 0.000 2.076 88 A HA -0.048 4.272 4.320 0.001 0.000 0.220 88 A C 1.935 179.583 177.584 0.106 0.000 1.160 88 A CA 1.613 53.718 52.037 0.113 0.000 0.653 88 A CB -0.143 18.891 19.000 0.057 0.000 0.801 88 A HN 0.577 nan 8.150 nan 0.000 0.455 89 A N -2.150 120.731 122.820 0.102 0.000 2.178 89 A HA 0.259 4.580 4.320 0.001 0.000 0.211 89 A C 0.770 178.394 177.584 0.066 0.000 1.157 89 A CA -0.116 51.962 52.037 0.067 0.000 0.780 89 A CB -0.364 18.668 19.000 0.053 0.000 0.828 89 A HN 0.496 nan 8.150 nan 0.000 0.476 90 Y N 0.559 120.846 120.300 -0.022 0.000 2.442 90 Y HA 0.351 4.901 4.550 0.001 0.000 0.330 90 Y C -0.284 175.565 175.900 -0.085 0.000 1.129 90 Y CA -0.099 57.935 58.100 -0.111 0.000 1.365 90 Y CB 0.730 39.013 38.460 -0.295 0.000 1.233 90 Y HN -0.076 nan 8.280 nan 0.000 0.529 91 V N 9.529 128.965 119.914 -0.797 0.000 2.293 91 V HA 0.286 4.407 4.120 0.001 0.000 0.275 91 V C -1.997 173.652 176.094 -0.741 0.000 1.021 91 V CA -1.785 60.198 62.300 -0.528 0.000 0.815 91 V CB 0.708 32.348 31.823 -0.305 0.000 1.025 91 V HN 0.722 nan 8.190 nan 0.000 0.448 92 P HA 0.122 nan 4.420 nan 0.000 0.272 92 P C 0.011 177.249 177.300 -0.103 0.000 1.223 92 P CA 0.013 63.014 63.100 -0.166 0.000 0.784 92 P CB 0.968 32.753 31.700 0.142 0.000 0.923 93 S N 1.393 117.070 115.700 -0.039 0.000 2.549 93 S HA 0.084 4.555 4.470 0.001 0.000 0.283 93 S C 0.979 175.584 174.600 0.010 0.000 1.320 93 S CA -0.396 57.792 58.200 -0.020 0.000 1.058 93 S CB -0.142 63.062 63.200 0.006 0.000 0.882 93 S HN 0.308 nan 8.310 nan 0.000 0.498 94 R N 1.691 122.193 120.500 0.003 0.000 2.359 94 R HA 0.144 4.484 4.340 0.001 0.000 0.231 94 R C -0.162 176.147 176.300 0.014 0.000 0.913 94 R CA -0.241 55.868 56.100 0.015 0.000 1.075 94 R CB 0.049 30.356 30.300 0.012 0.000 1.087 94 R HN 0.604 nan 8.270 nan 0.000 0.515 95 E N 0.811 121.018 120.200 0.012 0.000 2.694 95 E HA -0.063 4.287 4.350 0.001 0.000 0.250 95 E C 1.069 177.674 176.600 0.009 0.000 0.963 95 E CA 1.386 57.792 56.400 0.010 0.000 0.949 95 E CB 0.104 29.812 29.700 0.013 0.000 0.911 95 E HN 0.439 nan 8.360 nan 0.000 0.500 96 G N 4.175 112.974 108.800 -0.002 0.000 2.205 96 G HA2 -0.368 3.593 3.960 0.001 0.000 0.261 96 G HA3 -0.368 3.593 3.960 0.001 0.000 0.261 96 G C 1.054 175.931 174.900 -0.037 0.000 0.980 96 G CA 0.584 45.672 45.100 -0.019 0.000 0.632 96 G HN 0.547 nan 8.290 nan 0.000 0.533 97 M N 0.011 119.602 119.600 -0.015 0.000 2.175 97 M HA 0.022 4.503 4.480 0.001 0.000 0.264 97 M C 1.880 178.162 176.300 -0.030 0.000 1.063 97 M CA 1.877 57.168 55.300 -0.016 0.000 1.119 97 M CB -0.263 32.347 32.600 0.016 0.000 1.377 97 M HN 0.088 nan 8.290 nan 0.000 0.415 98 D N 0.460 120.852 120.400 -0.012 0.000 2.264 98 D HA -0.027 4.613 4.640 0.001 0.000 0.208 98 D C 1.589 177.842 176.300 -0.078 0.000 0.966 98 D CA 1.039 55.051 54.000 0.020 0.000 0.864 98 D CB 0.066 40.897 40.800 0.051 0.000 0.933 98 D HN 0.330 nan 8.370 nan 0.000 0.499 99 A N -0.153 122.534 122.820 -0.222 0.000 2.303 99 A HA 0.117 4.437 4.320 0.001 0.000 0.217 99 A C 1.794 178.911 177.584 -0.779 0.000 1.205 99 A CA -0.153 51.564 52.037 -0.532 0.000 0.875 99 A CB -0.065 18.795 19.000 -0.234 0.000 0.910 99 A HN 0.146 nan 8.150 nan 0.000 0.501 100 L N 0.037 121.004 121.223 -0.427 0.000 2.012 100 L HA -0.127 4.214 4.340 0.001 0.000 0.210 100 L C 0.733 177.392 176.870 -0.353 0.000 1.073 100 L CA 2.531 57.202 54.840 -0.282 0.000 0.748 100 L CB -1.049 40.928 42.059 -0.137 0.000 0.891 100 L HN 0.704 nan 8.230 nan 0.000 0.431 101 H N -1.220 117.579 119.070 -0.451 0.000 2.819 101 H HA -0.129 4.428 4.556 0.001 0.000 0.315 101 H C -0.127 174.231 175.328 -1.617 0.000 1.242 101 H CA 0.361 55.713 56.048 -1.160 0.000 1.157 101 H CB -1.938 27.540 29.762 -0.473 0.000 1.451 101 H HN 0.555 nan 8.280 nan 0.000 0.430 102 I N -2.045 117.935 120.570 -0.983 0.000 2.892 102 I HA 0.829 5.000 4.170 0.001 0.000 0.306 102 I C -0.004 176.076 176.117 -0.062 0.000 1.078 102 I CA -0.728 60.270 61.300 -0.503 0.000 1.032 102 I CB 2.658 40.683 38.000 0.041 0.000 1.229 102 I HN 0.127 nan 8.210 nan 0.000 0.435 103 S N 1.697 117.571 115.700 0.290 0.000 2.638 103 S HA 0.978 5.449 4.470 0.001 0.000 0.274 103 S C -0.548 174.162 174.600 0.184 0.000 1.157 103 S CA -0.467 57.961 58.200 0.378 0.000 0.826 103 S CB 1.498 65.154 63.200 0.760 0.000 1.139 103 S HN 1.321 nan 8.310 nan 0.000 0.474 104 G N -0.307 108.532 108.800 0.066 0.000 2.704 104 G HA2 0.790 4.751 3.960 0.001 0.000 0.293 104 G HA3 0.790 4.751 3.960 0.001 0.000 0.293 104 G C -0.926 174.083 174.900 0.182 0.000 1.421 104 G CA -0.176 44.933 45.100 0.015 0.000 0.870 104 G HN 1.820 nan 8.290 nan 0.000 0.492 105 S N -1.235 114.627 115.700 0.271 0.000 2.643 105 S HA 0.765 5.236 4.470 0.001 0.000 0.266 105 S C 0.037 174.873 174.600 0.394 0.000 1.130 105 S CA 0.209 58.672 58.200 0.437 0.000 0.817 105 S CB 0.859 64.496 63.200 0.727 0.000 1.107 105 S HN 2.065 nan 8.310 nan 0.000 0.471 106 S N 1.315 117.221 115.700 0.344 0.000 2.640 106 S HA 0.779 5.249 4.470 0.001 0.000 0.262 106 S C 0.853 175.600 174.600 0.245 0.000 1.232 106 S CA -0.272 58.078 58.200 0.249 0.000 0.988 106 S CB -0.138 63.167 63.200 0.176 0.000 1.034 106 S HN 1.913 nan 8.310 nan 0.000 0.569 107 A N 0.102 122.950 122.820 0.046 0.000 2.366 107 A HA 0.627 4.948 4.320 0.001 0.000 0.250 107 A C -0.168 177.264 177.584 -0.253 0.000 1.099 107 A CA -0.428 51.412 52.037 -0.329 0.000 0.794 107 A CB -0.665 18.170 19.000 -0.276 0.000 1.056 107 A HN 1.220 nan 8.150 nan 0.000 0.499 108 F N -2.621 117.359 119.950 0.050 0.000 2.686 108 F HA 0.625 5.153 4.527 0.001 0.000 0.311 108 F C 0.214 176.102 175.800 0.147 0.000 1.128 108 F CA -0.565 57.474 58.000 0.065 0.000 0.946 108 F CB 0.612 39.622 39.000 0.015 0.000 1.336 108 F HN 0.676 nan 8.300 nan 0.000 0.457 109 T N -2.178 112.576 114.554 0.333 0.000 2.788 109 T HA 0.381 4.732 4.350 0.001 0.000 0.287 109 T C -2.245 172.605 174.700 0.251 0.000 1.007 109 T CA -1.580 60.691 62.100 0.285 0.000 1.005 109 T CB 1.311 70.264 68.868 0.143 0.000 1.012 109 T HN 0.432 nan 8.240 nan 0.000 0.530 110 P HA -0.004 nan 4.420 nan 0.000 0.217 110 P C 1.639 178.903 177.300 -0.060 0.000 1.150 110 P CA 1.341 64.394 63.100 -0.079 0.000 0.832 110 P CB -0.279 31.303 31.700 -0.196 0.000 0.787 111 A N -0.319 122.482 122.820 -0.033 0.000 1.902 111 A HA -0.260 4.061 4.320 0.001 0.000 0.217 111 A C 2.237 179.778 177.584 -0.072 0.000 1.181 111 A CA 1.582 53.586 52.037 -0.055 0.000 0.623 111 A CB -1.335 17.642 19.000 -0.037 0.000 0.818 111 A HN 0.179 nan 8.150 nan 0.000 0.443 112 Q N -1.146 118.638 119.800 -0.028 0.000 2.124 112 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 112 Q C 2.051 177.936 176.000 -0.192 0.000 0.977 112 Q CA 1.448 57.214 55.803 -0.062 0.000 0.850 112 Q CB -0.330 28.438 28.738 0.051 0.000 0.901 112 Q HN 0.574 nan 8.270 nan 0.000 0.429 113 L N 1.229 122.307 121.223 -0.242 0.000 2.083 113 L HA -0.182 4.158 4.340 0.001 0.000 0.209 113 L C 1.904 178.559 176.870 -0.358 0.000 1.083 113 L CA 1.793 56.325 54.840 -0.514 0.000 0.752 113 L CB -0.236 41.452 42.059 -0.618 0.000 0.899 113 L HN 0.012 nan 8.230 nan 0.000 0.433 114 K N -0.513 119.743 120.400 -0.240 0.000 2.063 114 K HA -0.168 4.153 4.320 0.001 0.000 0.208 114 K C 1.900 178.372 176.600 -0.214 0.000 1.048 114 K CA 1.495 57.662 56.287 -0.199 0.000 0.928 114 K CB -0.307 32.105 32.500 -0.147 0.000 0.713 114 K HN 0.418 nan 8.250 nan 0.000 0.442 115 N N 0.737 119.305 118.700 -0.219 0.000 2.120 115 N HA -0.130 4.611 4.740 0.001 0.000 0.188 115 N C 1.914 177.232 175.510 -0.319 0.000 1.024 115 N CA 0.836 53.745 53.050 -0.234 0.000 0.852 115 N CB -0.433 37.924 38.487 -0.217 0.000 1.003 115 N HN -0.055 nan 8.380 nan 0.000 0.424 116 V N 1.622 121.293 119.914 -0.405 0.000 2.261 116 V HA -0.218 3.903 4.120 0.001 0.000 0.246 116 V C 2.430 178.298 176.094 -0.376 0.000 1.047 116 V CA 1.881 63.877 62.300 -0.507 0.000 1.015 116 V CB -0.993 30.463 31.823 -0.612 0.000 0.642 116 V HN 0.301 nan 8.190 nan 0.000 0.446 117 A N -0.044 122.579 122.820 -0.329 0.000 1.883 117 A HA -0.181 4.140 4.320 0.001 0.000 0.217 117 A C 2.433 179.880 177.584 -0.229 0.000 1.186 117 A CA 2.357 54.238 52.037 -0.259 0.000 0.624 117 A CB -0.928 17.943 19.000 -0.214 0.000 0.822 117 A HN 0.600 nan 8.150 nan 0.000 0.444 118 A N -0.242 122.454 122.820 -0.207 0.000 1.908 118 A HA -0.202 4.119 4.320 0.001 0.000 0.218 118 A C 2.148 179.623 177.584 -0.182 0.000 1.181 118 A CA 2.156 54.090 52.037 -0.173 0.000 0.627 118 A CB -0.480 18.431 19.000 -0.149 0.000 0.818 118 A HN 0.604 nan 8.150 nan 0.000 0.445 119 K N -0.270 120.006 120.400 -0.208 0.000 2.057 119 K HA -0.037 4.284 4.320 0.001 0.000 0.206 119 K C 1.795 178.258 176.600 -0.228 0.000 1.050 119 K CA 1.358 57.534 56.287 -0.185 0.000 0.935 119 K CB -0.298 32.084 32.500 -0.197 0.000 0.715 119 K HN 0.475 nan 8.250 nan 0.000 0.439 120 L N 0.483 121.517 121.223 -0.315 0.000 2.217 120 L HA -0.062 4.279 4.340 0.001 0.000 0.211 120 L C 2.555 179.145 176.870 -0.468 0.000 1.107 120 L CA 0.584 55.090 54.840 -0.558 0.000 0.783 120 L CB -0.320 41.311 42.059 -0.714 0.000 0.919 120 L HN 0.143 nan 8.230 nan 0.000 0.442 121 R N 1.095 121.420 120.500 -0.292 0.000 2.193 121 R HA -0.155 4.185 4.340 0.001 0.000 0.229 121 R C 1.831 178.028 176.300 -0.171 0.000 1.110 121 R CA 1.315 57.292 56.100 -0.204 0.000 0.988 121 R CB -0.327 29.883 30.300 -0.150 0.000 0.871 121 R HN 0.405 nan 8.270 nan 0.000 0.458 122 E N -0.185 119.911 120.200 -0.172 0.000 2.347 122 E HA -0.106 4.245 4.350 0.001 0.000 0.196 122 E C 1.048 177.578 176.600 -0.116 0.000 1.008 122 E CA 0.838 57.166 56.400 -0.119 0.000 0.852 122 E CB 0.134 29.777 29.700 -0.095 0.000 0.783 122 E HN 0.360 nan 8.360 nan 0.000 0.505 123 K N -0.066 120.216 120.400 -0.196 0.000 2.358 123 K HA 0.103 4.423 4.320 0.001 0.000 0.197 123 K C 0.474 177.008 176.600 -0.111 0.000 1.025 123 K CA 0.210 56.410 56.287 -0.145 0.000 1.104 123 K CB 1.179 33.525 32.500 -0.256 0.000 0.855 123 K HN -0.115 nan 8.250 nan 0.000 0.531 124 T N -1.843 112.630 114.554 -0.135 0.000 2.802 124 T HA 0.473 4.824 4.350 0.001 0.000 0.311 124 T C -1.296 173.369 174.700 -0.058 0.000 1.405 124 T CA -0.429 61.622 62.100 -0.081 0.000 1.016 124 T CB 1.795 70.643 68.868 -0.033 0.000 1.352 124 T HN -0.065 nan 8.240 nan 0.000 0.498 125 A N 1.058 123.862 122.820 -0.028 0.000 2.508 125 A HA 0.694 5.014 4.320 0.001 0.000 0.257 125 A C 0.963 178.546 177.584 -0.003 0.000 1.226 125 A CA 0.460 52.485 52.037 -0.019 0.000 0.947 125 A CB -0.240 18.753 19.000 -0.011 0.000 1.079 125 A HN 1.026 nan 8.150 nan 0.000 0.531 126 G N 0.551 109.361 108.800 0.018 0.000 2.511 126 G HA2 0.545 4.506 3.960 0.001 0.000 0.316 126 G HA3 0.545 4.506 3.960 0.001 0.000 0.316 126 G C -2.722 172.209 174.900 0.051 0.000 1.210 126 G CA -1.737 43.390 45.100 0.045 0.000 0.969 126 G HN 0.094 nan 8.290 nan 0.000 0.492 127 P HA 0.177 nan 4.420 nan 0.000 0.268 127 P C -0.585 176.768 177.300 0.088 0.000 1.204 127 P CA 0.229 63.330 63.100 0.001 0.000 0.768 127 P CB 1.120 32.793 31.700 -0.045 0.000 0.842 128 I N 3.769 124.344 120.570 0.008 0.000 2.330 128 I HA 0.228 4.399 4.170 0.001 0.000 0.289 128 I C -0.038 176.124 176.117 0.075 0.000 1.001 128 I CA -0.824 60.555 61.300 0.132 0.000 1.193 128 I CB 0.450 38.463 38.000 0.022 0.000 1.345 128 I HN 0.263 nan 8.210 nan 0.000 0.461 129 Y N 3.693 124.125 120.300 0.220 0.000 2.320 129 Y HA 0.202 4.753 4.550 0.001 0.000 0.334 129 Y C 0.343 176.375 175.900 0.220 0.000 1.055 129 Y CA -0.695 57.536 58.100 0.219 0.000 1.143 129 Y CB 0.922 39.542 38.460 0.267 0.000 1.193 129 Y HN 0.463 nan 8.280 nan 0.000 0.477 130 D N 3.025 123.633 120.400 0.347 0.000 2.393 130 D HA 0.198 4.839 4.640 0.001 0.000 0.232 130 D C -1.109 175.348 176.300 0.261 0.000 1.192 130 D CA -0.148 54.072 54.000 0.367 0.000 0.882 130 D CB 0.551 41.596 40.800 0.409 0.000 1.038 130 D HN 0.218 nan 8.370 nan 0.000 0.499 131 V N 4.765 124.777 119.914 0.164 0.000 2.304 131 V HA 0.119 4.240 4.120 0.001 0.000 0.262 131 V C 0.364 176.405 176.094 -0.088 0.000 1.061 131 V CA -0.804 61.464 62.300 -0.052 0.000 0.872 131 V CB 0.778 32.460 31.823 -0.235 0.000 1.077 131 V HN 0.514 nan 8.190 nan 0.000 0.480 132 D N 4.837 125.112 120.400 -0.209 0.000 2.352 132 D HA 0.179 4.820 4.640 0.001 0.000 0.245 132 D C 0.633 176.695 176.300 -0.398 0.000 1.224 132 D CA -0.014 53.825 54.000 -0.268 0.000 0.879 132 D CB 1.148 41.969 40.800 0.034 0.000 1.057 132 D HN 0.476 nan 8.370 nan 0.000 0.491 133 L N 3.671 124.592 121.223 -0.502 0.000 2.685 133 L HA 0.226 4.567 4.340 0.001 0.000 0.233 133 L C 0.895 177.572 176.870 -0.321 0.000 1.173 133 L CA -0.117 54.446 54.840 -0.461 0.000 0.961 133 L CB -0.029 41.731 42.059 -0.497 0.000 1.217 133 L HN 0.032 nan 8.230 nan 0.000 0.478 134 R N 0.657 120.999 120.500 -0.263 0.000 2.221 134 R HA 0.100 4.441 4.340 0.001 0.000 0.327 134 R C 0.846 177.119 176.300 -0.044 0.000 1.033 134 R CA -0.138 55.853 56.100 -0.180 0.000 0.887 134 R CB 1.374 31.468 30.300 -0.344 0.000 1.057 134 R HN 0.165 nan 8.270 nan 0.000 0.455 135 Q N 2.632 122.397 119.800 -0.058 0.000 2.137 135 Q HA -0.086 4.255 4.340 0.001 0.000 0.198 135 Q C 0.176 176.198 176.000 0.038 0.000 0.960 135 Q CA 0.824 56.611 55.803 -0.027 0.000 0.847 135 Q CB 0.367 29.067 28.738 -0.063 0.000 0.915 135 Q HN 0.569 nan 8.270 nan 0.000 0.448 136 E N 1.380 121.610 120.200 0.051 0.000 2.442 136 E HA 0.000 4.351 4.350 0.001 0.000 0.262 136 E C -0.826 175.911 176.600 0.229 0.000 1.004 136 E CA 0.186 56.649 56.400 0.105 0.000 0.928 136 E CB 0.621 30.369 29.700 0.080 0.000 0.937 136 E HN 0.003 nan 8.360 nan 0.000 0.446 137 S N 3.708 119.528 115.700 0.199 0.000 2.516 137 S HA 0.122 4.593 4.470 0.001 0.000 0.282 137 S C 0.161 174.954 174.600 0.322 0.000 1.286 137 S CA -0.271 58.049 58.200 0.199 0.000 1.066 137 S CB -0.147 63.134 63.200 0.135 0.000 0.884 137 S HN 0.664 nan 8.310 nan 0.000 0.491 138 H N 0.080 119.229 119.070 0.132 0.000 2.990 138 H HA 0.866 5.423 4.556 0.001 0.000 0.343 138 H C 0.006 175.342 175.328 0.014 0.000 1.270 138 H CA -0.824 55.287 56.048 0.104 0.000 1.118 138 H CB 1.243 31.014 29.762 0.016 0.000 1.861 138 H HN 0.757 nan 8.280 nan 0.000 0.544 139 G N -0.412 108.301 108.800 -0.145 0.000 2.356 139 G HA2 0.347 4.308 3.960 0.001 0.000 0.281 139 G HA3 0.347 4.308 3.960 0.001 0.000 0.281 139 G C -2.391 172.111 174.900 -0.663 0.000 1.246 139 G CA -0.897 44.026 45.100 -0.294 0.000 0.889 139 G HN 0.493 nan 8.290 nan 0.000 0.486 140 Y N -0.695 119.546 120.300 -0.098 0.000 2.373 140 Y HA 0.694 5.244 4.550 0.001 0.000 0.336 140 Y C -0.621 175.176 175.900 -0.171 0.000 0.979 140 Y CA -0.870 57.164 58.100 -0.110 0.000 1.080 140 Y CB 2.318 40.741 38.460 -0.061 0.000 1.190 140 Y HN 0.327 nan 8.280 nan 0.000 0.446 141 L N 4.438 125.593 121.223 -0.114 0.000 2.294 141 L HA 0.386 4.727 4.340 0.001 0.000 0.283 141 L C -0.200 176.618 176.870 -0.087 0.000 1.015 141 L CA -0.794 53.940 54.840 -0.175 0.000 0.831 141 L CB 0.822 42.674 42.059 -0.345 0.000 1.217 141 L HN 0.693 nan 8.230 nan 0.000 0.420 142 D N 3.693 124.055 120.400 -0.063 0.000 2.701 142 D HA -0.217 4.424 4.640 0.001 0.000 0.235 142 D C 1.289 177.587 176.300 -0.002 0.000 1.155 142 D CA 1.363 55.343 54.000 -0.034 0.000 0.649 142 D CB -0.801 39.976 40.800 -0.038 0.000 1.050 142 D HN 1.071 nan 8.370 nan 0.000 0.425 143 G N -0.885 107.936 108.800 0.035 0.000 2.184 143 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 143 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 143 G C 0.422 175.412 174.900 0.150 0.000 0.975 143 G CA 0.341 45.486 45.100 0.076 0.000 0.642 143 G HN 0.556 nan 8.290 nan 0.000 0.536 144 I N 3.268 123.888 120.570 0.083 0.000 2.325 144 I HA 0.287 4.458 4.170 0.001 0.000 0.291 144 I C -1.695 174.410 176.117 -0.019 0.000 1.019 144 I CA -2.335 58.989 61.300 0.040 0.000 1.302 144 I CB 1.386 39.365 38.000 -0.036 0.000 1.401 144 I HN -0.089 nan 8.210 nan 0.000 0.485 145 P HA 0.102 nan 4.420 nan 0.000 0.270 145 P C -0.721 176.436 177.300 -0.239 0.000 1.242 145 P CA 0.079 62.977 63.100 -0.337 0.000 0.768 145 P CB 0.888 32.497 31.700 -0.152 0.000 0.820 146 V N 1.041 120.798 119.914 -0.262 0.000 3.040 146 V HA 0.898 5.019 4.120 0.001 0.000 0.312 146 V C -0.392 175.792 176.094 0.151 0.000 1.115 146 V CA -1.106 61.166 62.300 -0.048 0.000 0.998 146 V CB 1.964 33.731 31.823 -0.094 0.000 1.042 146 V HN 0.638 nan 8.190 nan 0.000 0.433 147 S N 1.179 117.070 115.700 0.318 0.000 2.569 147 S HA 0.542 5.013 4.470 0.001 0.000 0.280 147 S C -1.038 173.812 174.600 0.418 0.000 1.111 147 S CA -0.569 57.865 58.200 0.391 0.000 0.887 147 S CB 2.022 65.343 63.200 0.202 0.000 1.095 147 S HN 1.262 nan 8.310 nan 0.000 0.476 148 W N 3.824 125.134 121.300 0.016 0.000 2.507 148 W HA 0.329 4.990 4.660 0.001 0.000 0.334 148 W C -1.564 174.850 176.519 -0.175 0.000 1.165 148 W CA -0.544 56.601 57.345 -0.333 0.000 1.460 148 W CB 0.303 29.449 29.460 -0.524 0.000 1.404 148 W HN 0.818 nan 8.180 nan 0.000 0.435 149 Y N 5.581 125.445 120.300 -0.728 0.000 2.326 149 Y HA 0.527 5.078 4.550 0.001 0.000 0.337 149 Y C 0.254 175.587 175.900 -0.946 0.000 1.023 149 Y CA 0.014 57.715 58.100 -0.666 0.000 1.143 149 Y CB 0.931 39.053 38.460 -0.562 0.000 1.183 149 Y HN 0.372 nan 8.280 nan 0.000 0.485 150 G N 4.464 112.640 108.800 -1.040 0.000 2.568 150 G HA2 0.325 4.286 3.960 0.001 0.000 0.313 150 G HA3 0.325 4.286 3.960 0.001 0.000 0.313 150 G C -1.213 173.257 174.900 -0.717 0.000 1.227 150 G CA -0.986 43.761 45.100 -0.590 0.000 0.979 150 G HN 0.680 nan 8.290 nan 0.000 0.486 151 E N 0.168 120.309 120.200 -0.098 0.000 2.502 151 E HA 0.045 4.396 4.350 0.001 0.000 0.261 151 E C 0.230 176.639 176.600 -0.318 0.000 0.974 151 E CA 0.406 56.757 56.400 -0.082 0.000 0.936 151 E CB 0.586 30.331 29.700 0.076 0.000 0.926 151 E HN 0.570 nan 8.360 nan 0.000 0.459 152 R N 1.839 122.095 120.500 -0.408 0.000 3.989 152 R HA -0.236 4.104 4.340 0.001 0.000 0.377 152 R C -0.181 175.836 176.300 -0.472 0.000 1.158 152 R CA 0.831 56.509 56.100 -0.704 0.000 1.035 152 R CB -1.400 27.760 30.300 -1.900 0.000 1.557 152 R HN 0.843 nan 8.270 nan 0.000 0.551 153 D N -1.984 118.139 120.400 -0.462 0.000 2.800 153 D HA -0.179 4.462 4.640 0.001 0.000 0.232 153 D C -0.597 175.719 176.300 0.026 0.000 1.137 153 D CA 1.415 55.255 54.000 -0.266 0.000 0.718 153 D CB -0.731 40.143 40.800 0.123 0.000 1.084 153 D HN 0.503 nan 8.370 nan 0.000 0.432 154 W N -0.005 121.115 121.300 -0.300 0.000 2.817 154 W HA 0.705 5.366 4.660 0.002 0.000 0.433 154 W C 1.651 178.100 176.519 -0.117 0.000 0.838 154 W CA -0.187 57.017 57.345 -0.235 0.000 2.356 154 W CB -0.836 28.357 29.460 -0.445 0.000 1.216 154 W HN 0.258 nan 8.180 nan 0.000 0.793 155 A N 0.593 123.440 122.820 0.045 0.000 2.125 155 A HA -0.164 4.157 4.320 0.001 0.000 0.219 155 A C 1.628 179.262 177.584 0.085 0.000 1.156 155 A CA 1.495 53.556 52.037 0.041 0.000 0.671 155 A CB -0.065 18.909 19.000 -0.043 0.000 0.794 155 A HN 0.141 nan 8.150 nan 0.000 0.459 156 N N -0.788 117.944 118.700 0.053 0.000 2.200 156 N HA 0.162 4.902 4.740 0.001 0.000 0.224 156 N C -0.235 175.256 175.510 -0.032 0.000 1.179 156 N CA -0.359 52.705 53.050 0.024 0.000 0.877 156 N CB 0.195 38.693 38.487 0.018 0.000 1.072 156 N HN 0.385 nan 8.380 nan 0.000 0.519 157 L N 0.758 121.944 121.223 -0.062 0.000 2.578 157 L HA 0.192 4.533 4.340 0.001 0.000 0.279 157 L C 1.386 178.189 176.870 -0.110 0.000 1.227 157 L CA 1.270 55.994 54.840 -0.195 0.000 0.900 157 L CB -0.057 41.827 42.059 -0.290 0.000 1.144 157 L HN 0.475 nan 8.230 nan 0.000 0.496 158 G N 2.648 111.367 108.800 -0.134 0.000 2.205 158 G HA2 -0.294 3.667 3.960 0.001 0.000 0.261 158 G HA3 -0.294 3.667 3.960 0.001 0.000 0.261 158 G C 0.524 175.404 174.900 -0.033 0.000 0.980 158 G CA 0.506 45.565 45.100 -0.070 0.000 0.632 158 G HN 0.645 nan 8.290 nan 0.000 0.533 159 K N 1.487 121.869 120.400 -0.030 0.000 2.185 159 K HA 0.509 4.830 4.320 0.001 0.000 0.271 159 K C 1.165 177.761 176.600 -0.007 0.000 1.013 159 K CA 0.234 56.517 56.287 -0.007 0.000 0.943 159 K CB 1.111 33.608 32.500 -0.004 0.000 0.998 159 K HN 0.467 nan 8.250 nan 0.000 0.468 160 S N 0.676 116.386 115.700 0.017 0.000 2.596 160 S HA -0.088 4.383 4.470 0.001 0.000 0.260 160 S C 1.284 175.897 174.600 0.022 0.000 1.336 160 S CA -0.315 57.901 58.200 0.027 0.000 0.993 160 S CB 1.128 64.364 63.200 0.059 0.000 0.923 160 S HN 0.776 nan 8.310 nan 0.000 0.567 161 Q N 0.121 119.933 119.800 0.020 0.000 2.096 161 Q HA -0.264 4.076 4.340 0.001 0.000 0.204 161 Q C 2.011 178.013 176.000 0.003 0.000 0.982 161 Q CA 2.237 58.036 55.803 -0.005 0.000 0.850 161 Q CB -0.498 28.231 28.738 -0.016 0.000 0.901 161 Q HN 0.990 nan 8.270 nan 0.000 0.422 162 H N 0.032 119.083 119.070 -0.031 0.000 2.319 162 H HA -0.130 4.427 4.556 0.001 0.000 0.299 162 H C 1.634 176.937 175.328 -0.042 0.000 1.092 162 H CA 2.334 58.363 56.048 -0.031 0.000 1.302 162 H CB 0.103 29.856 29.762 -0.015 0.000 1.373 162 H HN 0.417 nan 8.280 nan 0.000 0.497 163 E N -0.173 120.033 120.200 0.011 0.000 2.106 163 E HA -0.130 4.221 4.350 0.001 0.000 0.192 163 E C 2.426 178.965 176.600 -0.101 0.000 0.984 163 E CA 0.713 57.087 56.400 -0.043 0.000 0.806 163 E CB -0.156 29.567 29.700 0.038 0.000 0.750 163 E HN 0.616 nan 8.360 nan 0.000 0.458 164 A N 0.996 123.774 122.820 -0.070 0.000 1.908 164 A HA -0.183 4.137 4.320 0.001 0.000 0.218 164 A C 2.078 179.600 177.584 -0.105 0.000 1.181 164 A CA 1.225 53.224 52.037 -0.063 0.000 0.627 164 A CB -0.428 18.549 19.000 -0.039 0.000 0.818 164 A HN 0.106 nan 8.150 nan 0.000 0.445 165 L N -0.650 120.486 121.223 -0.146 0.000 2.156 165 L HA -0.003 4.338 4.340 0.001 0.000 0.208 165 L C 2.903 179.615 176.870 -0.262 0.000 1.095 165 L CA 1.615 56.352 54.840 -0.172 0.000 0.770 165 L CB -0.915 41.050 42.059 -0.156 0.000 0.914 165 L HN 0.392 nan 8.230 nan 0.000 0.439 166 A N -0.855 121.746 122.820 -0.365 0.000 1.898 166 A HA -0.239 4.081 4.320 0.001 0.000 0.216 166 A C 2.193 179.409 177.584 -0.614 0.000 1.181 166 A CA 1.685 53.400 52.037 -0.537 0.000 0.620 166 A CB -0.689 18.013 19.000 -0.497 0.000 0.819 166 A HN 0.485 nan 8.150 nan 0.000 0.442 167 D N -0.314 119.894 120.400 -0.320 0.000 2.104 167 D HA -0.242 4.398 4.640 0.001 0.000 0.194 167 D C 1.850 178.058 176.300 -0.154 0.000 0.994 167 D CA 1.746 55.635 54.000 -0.186 0.000 0.830 167 D CB -0.194 40.558 40.800 -0.080 0.000 0.959 167 D HN 0.660 nan 8.370 nan 0.000 0.452 168 E N 0.162 120.282 120.200 -0.133 0.000 2.038 168 E HA -0.212 4.139 4.350 0.001 0.000 0.195 168 E C 2.484 179.049 176.600 -0.058 0.000 1.000 168 E CA 0.875 57.234 56.400 -0.067 0.000 0.803 168 E CB 0.048 29.697 29.700 -0.085 0.000 0.750 168 E HN 0.204 nan 8.360 nan 0.000 0.448 169 R N -0.855 119.566 120.500 -0.132 0.000 2.081 169 R HA -0.141 4.200 4.340 0.001 0.000 0.235 169 R C 2.370 178.713 176.300 0.071 0.000 1.131 169 R CA 1.868 57.930 56.100 -0.064 0.000 0.960 169 R CB -0.404 29.828 30.300 -0.114 0.000 0.856 169 R HN 0.494 nan 8.270 nan 0.000 0.436 170 H N -0.610 118.454 119.070 -0.010 0.000 2.326 170 H HA -0.035 4.522 4.556 0.001 0.000 0.301 170 H C 2.310 177.651 175.328 0.022 0.000 1.081 170 H CA 0.933 56.988 56.048 0.012 0.000 1.334 170 H CB 0.093 29.842 29.762 -0.021 0.000 1.385 170 H HN 0.097 nan 8.280 nan 0.000 0.504 171 R N 0.486 121.044 120.500 0.097 0.000 2.096 171 R HA -0.089 4.252 4.340 0.001 0.000 0.235 171 R C 2.347 178.766 176.300 0.200 0.000 1.127 171 R CA 0.870 56.993 56.100 0.039 0.000 0.968 171 R CB -0.111 30.096 30.300 -0.155 0.000 0.861 171 R HN 0.280 nan 8.270 nan 0.000 0.440 172 L N -0.658 120.672 121.223 0.178 0.000 2.005 172 L HA -0.216 4.125 4.340 0.001 0.000 0.207 172 L C 2.750 179.648 176.870 0.046 0.000 1.072 172 L CA 1.413 56.307 54.840 0.090 0.000 0.744 172 L CB -0.760 41.322 42.059 0.038 0.000 0.895 172 L HN 0.368 nan 8.230 nan 0.000 0.433 173 H N 0.416 119.489 119.070 0.005 0.000 2.352 173 H HA -0.172 4.385 4.556 0.002 0.000 0.299 173 H C 2.051 177.367 175.328 -0.020 0.000 1.097 173 H CA 1.489 57.526 56.048 -0.017 0.000 1.311 173 H CB 0.355 30.121 29.762 0.007 0.000 1.377 173 H HN 0.345 nan 8.280 nan 0.000 0.504 174 A N 0.746 123.536 122.820 -0.051 0.000 2.125 174 A HA -0.012 4.309 4.320 0.001 0.000 0.219 174 A C 2.551 180.075 177.584 -0.100 0.000 1.156 174 A CA 1.243 53.221 52.037 -0.098 0.000 0.671 174 A CB -0.685 18.308 19.000 -0.011 0.000 0.794 174 A HN 0.578 nan 8.150 nan 0.000 0.459 175 A N -0.850 121.926 122.820 -0.074 0.000 2.016 175 A HA 0.278 4.599 4.320 0.001 0.000 0.217 175 A C 1.007 178.492 177.584 -0.165 0.000 1.162 175 A CA 0.230 52.221 52.037 -0.077 0.000 0.662 175 A CB -0.461 18.456 19.000 -0.139 0.000 0.812 175 A HN 0.580 nan 8.150 nan 0.000 0.450 176 L N 0.916 121.979 121.223 -0.267 0.000 2.601 176 L HA 0.023 4.363 4.340 0.001 0.000 0.277 176 L C 0.377 177.034 176.870 -0.355 0.000 1.219 176 L CA 1.084 55.684 54.840 -0.401 0.000 0.915 176 L CB -0.784 40.964 42.059 -0.518 0.000 1.160 176 L HN 0.581 nan 8.230 nan 0.000 0.494 177 H N 1.510 120.534 119.070 -0.076 0.000 2.992 177 H HA -0.158 4.399 4.556 0.001 0.000 0.266 177 H C -0.117 175.189 175.328 -0.038 0.000 1.200 177 H CA 0.957 56.974 56.048 -0.051 0.000 1.135 177 H CB -1.294 28.438 29.762 -0.049 0.000 1.282 177 H HN 0.480 nan 8.280 nan 0.000 0.351 178 K N 0.247 120.665 120.400 0.031 0.000 2.281 178 K HA 0.500 4.821 4.320 0.001 0.000 0.242 178 K C 0.104 176.730 176.600 0.042 0.000 0.971 178 K CA -0.449 55.860 56.287 0.037 0.000 0.834 178 K CB 1.338 33.853 32.500 0.024 0.000 1.181 178 K HN 0.001 nan 8.250 nan 0.000 0.435 179 T N 1.457 116.049 114.554 0.062 0.000 2.761 179 T HA 0.410 4.761 4.350 0.001 0.000 0.296 179 T C -0.375 174.396 174.700 0.119 0.000 0.934 179 T CA -0.606 61.540 62.100 0.077 0.000 1.091 179 T CB 0.052 68.966 68.868 0.076 0.000 0.896 179 T HN 0.372 nan 8.240 nan 0.000 0.515 180 V N 1.771 121.762 119.914 0.127 0.000 3.001 180 V HA 0.722 4.843 4.120 0.001 0.000 0.314 180 V C -1.426 174.833 176.094 0.275 0.000 1.099 180 V CA -1.338 61.093 62.300 0.218 0.000 0.989 180 V CB 1.861 33.760 31.823 0.126 0.000 1.040 180 V HN 0.674 nan 8.190 nan 0.000 0.434 181 Y N 3.402 123.840 120.300 0.231 0.000 2.331 181 Y HA 0.785 5.336 4.550 0.002 0.000 0.338 181 Y C -0.633 175.411 175.900 0.239 0.000 0.976 181 Y CA -1.816 56.398 58.100 0.191 0.000 1.137 181 Y CB 1.275 39.843 38.460 0.181 0.000 1.172 181 Y HN 0.710 nan 8.280 nan 0.000 0.478 182 I N 6.281 126.703 120.570 -0.246 0.000 2.389 182 I HA 0.739 4.910 4.170 0.001 0.000 0.288 182 I C -0.640 175.212 176.117 -0.442 0.000 0.999 182 I CA -0.692 60.458 61.300 -0.250 0.000 1.129 182 I CB 1.316 39.252 38.000 -0.107 0.000 1.288 182 I HN 0.770 nan 8.210 nan 0.000 0.444 183 A N 8.426 130.977 122.820 -0.448 0.000 2.539 183 A HA 0.906 5.227 4.320 0.001 0.000 0.296 183 A C -2.916 174.551 177.584 -0.196 0.000 1.073 183 A CA -1.443 50.388 52.037 -0.343 0.000 0.700 183 A CB 2.038 20.759 19.000 -0.466 0.000 1.296 183 A HN 0.372 nan 8.150 nan 0.000 0.405 184 P HA 0.468 nan 4.420 nan 0.000 0.279 184 P C -0.804 176.428 177.300 -0.114 0.000 1.252 184 P CA -0.270 62.764 63.100 -0.109 0.000 0.811 184 P CB 0.783 32.444 31.700 -0.064 0.000 1.035 185 L N 0.856 121.990 121.223 -0.149 0.000 2.334 185 L HA 0.530 4.871 4.340 0.001 0.000 0.277 185 L C 1.421 178.249 176.870 -0.070 0.000 1.075 185 L CA -0.026 54.732 54.840 -0.136 0.000 0.804 185 L CB 0.974 42.886 42.059 -0.245 0.000 1.174 185 L HN 0.577 nan 8.230 nan 0.000 0.438 186 G N 2.127 110.902 108.800 -0.042 0.000 3.267 186 G HA2 0.267 4.228 3.960 0.001 0.000 0.200 186 G HA3 0.267 4.228 3.960 0.001 0.000 0.200 186 G C -0.493 174.384 174.900 -0.039 0.000 1.603 186 G CA -0.535 44.542 45.100 -0.037 0.000 0.753 186 G HN 0.434 nan 8.290 nan 0.000 0.755 187 K N 0.724 121.062 120.400 -0.103 0.000 2.401 187 K HA 0.234 4.555 4.320 0.001 0.000 0.278 187 K C -0.127 176.365 176.600 -0.180 0.000 1.018 187 K CA 0.321 56.496 56.287 -0.186 0.000 0.981 187 K CB 0.099 32.363 32.500 -0.393 0.000 0.933 187 K HN 0.738 nan 8.250 nan 0.000 0.477 188 H N 1.187 120.283 119.070 0.043 0.000 3.047 188 H HA -0.172 4.385 4.556 0.001 0.000 0.263 188 H C -0.340 175.033 175.328 0.075 0.000 1.168 188 H CA 0.303 56.383 56.048 0.053 0.000 1.152 188 H CB -0.739 29.047 29.762 0.040 0.000 1.278 188 H HN 0.667 nan 8.280 nan 0.000 0.339 189 K N -1.123 119.370 120.400 0.155 0.000 3.117 189 K HA -0.138 4.183 4.320 0.001 0.000 0.269 189 K C -0.514 176.177 176.600 0.152 0.000 1.098 189 K CA 0.990 57.351 56.287 0.123 0.000 0.785 189 K CB -1.318 31.297 32.500 0.193 0.000 1.242 189 K HN 0.488 nan 8.250 nan 0.000 0.491 190 L N 0.108 121.399 121.223 0.114 0.000 2.333 190 L HA 0.452 4.793 4.340 0.001 0.000 0.269 190 L C -2.087 174.837 176.870 0.090 0.000 1.010 190 L CA -2.435 52.496 54.840 0.151 0.000 0.818 190 L CB 1.618 43.748 42.059 0.119 0.000 1.306 190 L HN -0.206 nan 8.230 nan 0.000 0.430 191 P HA -0.024 nan 4.420 nan 0.000 0.264 191 P C -1.155 176.212 177.300 0.112 0.000 1.179 191 P CA 0.359 63.538 63.100 0.132 0.000 0.763 191 P CB 0.378 32.253 31.700 0.292 0.000 0.806 192 E N 2.067 122.317 120.200 0.083 0.000 2.317 192 E HA 0.434 4.785 4.350 0.001 0.000 0.270 192 E C 0.369 177.019 176.600 0.084 0.000 0.899 192 E CA -0.311 56.128 56.400 0.065 0.000 0.814 192 E CB 0.679 30.385 29.700 0.010 0.000 1.296 192 E HN 0.640 nan 8.360 nan 0.000 0.404 193 G N 2.918 111.792 108.800 0.123 0.000 2.550 193 G HA2 -0.034 3.926 3.960 0.001 0.000 0.277 193 G HA3 -0.034 3.926 3.960 0.001 0.000 0.277 193 G C 0.652 175.670 174.900 0.195 0.000 1.190 193 G CA -0.150 45.026 45.100 0.127 0.000 0.971 193 G HN 1.599 nan 8.290 nan 0.000 0.559 194 G N -1.022 107.848 108.800 0.116 0.000 2.445 194 G HA2 0.548 4.509 3.960 0.001 0.000 0.212 194 G HA3 0.548 4.509 3.960 0.001 0.000 0.212 194 G C -0.289 174.690 174.900 0.132 0.000 1.217 194 G CA 1.087 46.237 45.100 0.084 0.000 1.002 194 G HN 2.674 nan 8.290 nan 0.000 0.574 195 E N -2.446 117.844 120.200 0.150 0.000 2.423 195 E HA 0.652 5.003 4.350 0.001 0.000 0.280 195 E C -1.535 175.199 176.600 0.223 0.000 1.030 195 E CA -1.148 55.345 56.400 0.155 0.000 0.812 195 E CB 1.986 31.729 29.700 0.071 0.000 1.313 195 E HN 1.033 nan 8.360 nan 0.000 0.456 196 V N 1.043 121.062 119.914 0.174 0.000 2.656 196 V HA 0.729 4.850 4.120 0.001 0.000 0.307 196 V C -0.414 175.737 176.094 0.095 0.000 1.051 196 V CA -0.613 61.788 62.300 0.169 0.000 0.893 196 V CB 1.367 33.277 31.823 0.145 0.000 0.999 196 V HN 0.814 nan 8.190 nan 0.000 0.426 197 R N 2.933 123.480 120.500 0.078 0.000 2.692 197 R HA 0.601 4.942 4.340 0.001 0.000 0.269 197 R C -1.195 175.127 176.300 0.036 0.000 1.030 197 R CA -1.070 55.056 56.100 0.044 0.000 0.882 197 R CB 2.122 32.434 30.300 0.020 0.000 1.250 197 R HN 0.572 nan 8.270 nan 0.000 0.465 198 R N 2.138 122.656 120.500 0.030 0.000 2.198 198 R HA 0.257 4.598 4.340 0.001 0.000 0.339 198 R C -0.609 175.700 176.300 0.016 0.000 1.020 198 R CA -0.498 55.620 56.100 0.031 0.000 0.864 198 R CB 1.130 31.456 30.300 0.043 0.000 1.105 198 R HN 0.476 nan 8.270 nan 0.000 0.463 199 V N 5.441 125.343 119.914 -0.019 0.000 2.540 199 V HA -0.056 4.065 4.120 0.001 0.000 0.297 199 V C 0.854 176.919 176.094 -0.049 0.000 1.024 199 V CA 0.366 62.626 62.300 -0.066 0.000 1.105 199 V CB 1.358 33.097 31.823 -0.140 0.000 0.938 199 V HN 0.828 nan 8.190 nan 0.000 0.482 200 Q N 2.783 122.562 119.800 -0.035 0.000 2.317 200 Q HA 0.275 4.615 4.340 0.001 0.000 0.220 200 Q C 0.476 176.438 176.000 -0.064 0.000 0.873 200 Q CA 0.392 56.197 55.803 0.003 0.000 0.936 200 Q CB 0.805 29.573 28.738 0.050 0.000 1.105 200 Q HN 0.738 nan 8.270 nan 0.000 0.520 201 K N 0.148 120.495 120.400 -0.088 0.000 2.501 201 K HA 0.532 4.853 4.320 0.001 0.000 0.252 201 K C -1.583 174.958 176.600 -0.098 0.000 0.934 201 K CA -0.422 55.816 56.287 -0.083 0.000 0.797 201 K CB 2.278 34.751 32.500 -0.045 0.000 1.270 201 K HN -0.227 nan 8.250 nan 0.000 0.431 202 V N 3.694 123.555 119.914 -0.089 0.000 2.638 202 V HA 0.443 4.564 4.120 0.001 0.000 0.306 202 V C -1.100 174.977 176.094 -0.028 0.000 1.052 202 V CA -0.672 61.581 62.300 -0.077 0.000 0.885 202 V CB 1.969 33.734 31.823 -0.096 0.000 0.999 202 V HN 0.823 nan 8.190 nan 0.000 0.424 203 Q N 1.395 121.203 119.800 0.013 0.000 2.377 203 Q HA 0.561 4.902 4.340 0.001 0.000 0.279 203 Q C -0.522 175.534 176.000 0.094 0.000 1.049 203 Q CA -0.799 55.023 55.803 0.032 0.000 0.825 203 Q CB 2.844 31.589 28.738 0.012 0.000 1.401 203 Q HN 0.897 nan 8.270 nan 0.000 0.404 204 T N -2.687 111.881 114.554 0.023 0.000 2.874 204 T HA 0.170 4.520 4.350 0.001 0.000 0.281 204 T C 0.882 175.622 174.700 0.067 0.000 0.994 204 T CA -0.527 61.574 62.100 0.001 0.000 1.015 204 T CB 1.322 70.126 68.868 -0.106 0.000 1.028 204 T HN 0.793 nan 8.240 nan 0.000 0.523 205 E N -0.105 120.149 120.200 0.090 0.000 2.150 205 E HA -0.215 4.136 4.350 0.001 0.000 0.193 205 E C 2.110 178.589 176.600 -0.202 0.000 0.985 205 E CA 0.917 57.460 56.400 0.238 0.000 0.814 205 E CB -0.066 29.916 29.700 0.469 0.000 0.752 205 E HN 0.810 nan 8.360 nan 0.000 0.466 206 Q N 0.547 119.936 119.800 -0.686 0.000 2.030 206 Q HA -0.257 4.083 4.340 0.001 0.000 0.204 206 Q C 1.862 177.662 176.000 -0.334 0.000 0.986 206 Q CA 2.103 57.348 55.803 -0.930 0.000 0.843 206 Q CB 0.019 28.266 28.738 -0.819 0.000 0.904 206 Q HN 0.360 nan 8.270 nan 0.000 0.420 207 E N -0.613 119.454 120.200 -0.221 0.000 2.085 207 E HA -0.187 4.164 4.350 0.001 0.000 0.194 207 E C 2.068 178.582 176.600 -0.143 0.000 0.994 207 E CA 1.501 57.816 56.400 -0.141 0.000 0.801 207 E CB -0.002 29.633 29.700 -0.109 0.000 0.743 207 E HN 0.207 nan 8.360 nan 0.000 0.453 208 V N 1.212 121.019 119.914 -0.180 0.000 2.407 208 V HA -0.267 3.854 4.120 0.001 0.000 0.248 208 V C 2.236 178.256 176.094 -0.123 0.000 1.055 208 V CA 1.793 63.954 62.300 -0.231 0.000 1.049 208 V CB -0.599 30.932 31.823 -0.487 0.000 0.662 208 V HN 0.332 nan 8.190 nan 0.000 0.455 209 A N -0.262 122.532 122.820 -0.043 0.000 1.873 209 A HA -0.212 4.109 4.320 0.001 0.000 0.215 209 A C 2.153 179.725 177.584 -0.021 0.000 1.186 209 A CA 1.688 53.740 52.037 0.025 0.000 0.616 209 A CB -0.468 18.659 19.000 0.212 0.000 0.823 209 A HN 0.596 nan 8.150 nan 0.000 0.442 210 E N -0.178 120.003 120.200 -0.032 0.000 2.153 210 E HA -0.105 4.246 4.350 0.001 0.000 0.194 210 E C 2.095 178.659 176.600 -0.060 0.000 0.988 210 E CA 0.875 57.253 56.400 -0.037 0.000 0.811 210 E CB -0.256 29.423 29.700 -0.035 0.000 0.746 210 E HN 0.618 nan 8.360 nan 0.000 0.466 211 A N 1.042 123.815 122.820 -0.079 0.000 2.066 211 A HA 0.099 4.419 4.320 0.001 0.000 0.218 211 A C 2.175 179.703 177.584 -0.093 0.000 1.157 211 A CA 1.099 53.084 52.037 -0.085 0.000 0.670 211 A CB -0.111 18.829 19.000 -0.100 0.000 0.804 211 A HN 0.241 nan 8.150 nan 0.000 0.453 212 A N -1.621 121.138 122.820 -0.102 0.000 2.251 212 A HA 0.433 4.754 4.320 0.001 0.000 0.209 212 A C 1.627 179.146 177.584 -0.108 0.000 1.187 212 A CA 1.020 52.985 52.037 -0.120 0.000 0.823 212 A CB -0.802 18.105 19.000 -0.154 0.000 0.846 212 A HN 1.770 nan 8.150 nan 0.000 0.486 213 G N -1.243 107.506 108.800 -0.086 0.000 2.137 213 G HA2 -0.232 3.729 3.960 0.001 0.000 0.237 213 G HA3 -0.232 3.729 3.960 0.001 0.000 0.237 213 G C -0.019 174.833 174.900 -0.081 0.000 1.002 213 G CA 0.498 45.550 45.100 -0.080 0.000 0.702 213 G HN 0.424 nan 8.290 nan 0.000 0.515 214 M N -0.314 119.247 119.600 -0.064 0.000 2.528 214 M HA 0.537 5.017 4.480 0.001 0.000 0.321 214 M C 0.835 177.113 176.300 -0.037 0.000 1.153 214 M CA -0.838 54.431 55.300 -0.052 0.000 0.951 214 M CB 1.755 34.350 32.600 -0.008 0.000 1.705 214 M HN 0.120 nan 8.290 nan 0.000 0.451 215 R N 0.553 120.963 120.500 -0.150 0.000 2.707 215 R HA 0.325 4.666 4.340 0.001 0.000 0.270 215 R C -1.325 175.060 176.300 0.141 0.000 1.083 215 R CA -0.151 55.857 56.100 -0.153 0.000 1.182 215 R CB 0.697 30.580 30.300 -0.696 0.000 1.084 215 R HN 0.567 nan 8.270 nan 0.000 0.528 216 Y N 1.189 121.577 120.300 0.147 0.000 2.391 216 Y HA 0.416 4.967 4.550 0.001 0.000 0.341 216 Y C -1.640 174.470 175.900 0.351 0.000 0.965 216 Y CA -1.184 57.059 58.100 0.237 0.000 1.067 216 Y CB 1.190 39.739 38.460 0.149 0.000 1.199 216 Y HN 0.465 nan 8.280 nan 0.000 0.450 217 F N 6.514 126.181 119.950 -0.473 0.000 2.557 217 F HA 0.601 5.129 4.527 0.001 0.000 0.316 217 F C -1.433 173.908 175.800 -0.765 0.000 1.141 217 F CA -0.823 56.856 58.000 -0.536 0.000 0.922 217 F CB 1.161 39.730 39.000 -0.718 0.000 1.194 217 F HN 0.527 nan 8.300 nan 0.000 0.443 218 R N 6.130 125.891 120.500 -1.232 0.000 2.338 218 R HA 0.700 5.041 4.340 0.001 0.000 0.317 218 R C -1.792 174.016 176.300 -0.820 0.000 0.968 218 R CA -0.376 55.228 56.100 -0.826 0.000 0.849 218 R CB 0.697 30.768 30.300 -0.381 0.000 1.128 218 R HN 0.699 nan 8.270 nan 0.000 0.448 219 I N 3.811 124.046 120.570 -0.559 0.000 2.448 219 I HA 0.364 4.535 4.170 0.001 0.000 0.281 219 I C -0.238 175.705 176.117 -0.290 0.000 1.027 219 I CA -0.892 60.160 61.300 -0.414 0.000 1.111 219 I CB 2.142 39.872 38.000 -0.450 0.000 1.236 219 I HN 0.775 nan 8.210 nan 0.000 0.452 220 A N 5.899 128.605 122.820 -0.190 0.000 2.906 220 A HA 0.641 4.962 4.320 0.001 0.000 0.289 220 A C 0.542 178.056 177.584 -0.117 0.000 1.675 220 A CA -0.189 51.773 52.037 -0.126 0.000 1.372 220 A CB -0.437 18.512 19.000 -0.085 0.000 1.091 220 A HN 0.715 nan 8.150 nan 0.000 0.579 221 A N 2.295 125.029 122.820 -0.142 0.000 2.301 221 A HA 0.627 4.948 4.320 0.001 0.000 0.312 221 A C 0.617 178.130 177.584 -0.119 0.000 1.182 221 A CA -0.313 51.651 52.037 -0.120 0.000 0.826 221 A CB 0.198 19.137 19.000 -0.100 0.000 1.134 221 A HN 0.554 nan 8.150 nan 0.000 0.501 222 T N 2.245 116.721 114.554 -0.130 0.000 2.870 222 T HA 0.120 4.471 4.350 0.001 0.000 0.300 222 T C 0.214 174.871 174.700 -0.073 0.000 0.989 222 T CA 0.176 62.191 62.100 -0.142 0.000 1.139 222 T CB 0.252 68.951 68.868 -0.282 0.000 0.920 222 T HN 0.705 nan 8.240 nan 0.000 0.537 223 D N 1.580 121.975 120.400 -0.009 0.000 2.472 223 D HA -0.068 4.573 4.640 0.001 0.000 0.237 223 D C 1.110 177.434 176.300 0.040 0.000 1.141 223 D CA 0.561 54.491 54.000 -0.117 0.000 0.875 223 D CB 0.286 40.953 40.800 -0.221 0.000 1.192 223 D HN 0.757 nan 8.370 nan 0.000 0.450 224 H N -1.183 117.952 119.070 0.108 0.000 3.898 224 H HA -0.203 4.353 4.556 0.001 0.000 0.171 224 H C 0.386 175.724 175.328 0.016 0.000 0.920 224 H CA 1.219 57.300 56.048 0.056 0.000 1.238 224 H CB -2.170 27.705 29.762 0.188 0.000 0.997 224 H HN 0.312 nan 8.280 nan 0.000 0.380 225 V N -4.215 115.763 119.914 0.108 0.000 3.126 225 V HA 0.510 4.631 4.120 0.001 0.000 0.314 225 V C 0.346 176.508 176.094 0.112 0.000 1.138 225 V CA -1.074 61.299 62.300 0.122 0.000 1.034 225 V CB 2.994 34.830 31.823 0.020 0.000 1.075 225 V HN 0.337 nan 8.190 nan 0.000 0.442 226 W N 2.473 123.803 121.300 0.050 0.000 2.223 226 W HA 0.352 5.012 4.660 0.001 0.000 0.334 226 W C -2.530 173.960 176.519 -0.048 0.000 1.334 226 W CA -1.125 56.203 57.345 -0.028 0.000 1.246 226 W CB 0.883 30.338 29.460 -0.008 0.000 1.184 226 W HN 0.504 nan 8.180 nan 0.000 0.563 227 P HA -0.022 nan 4.420 nan 0.000 0.269 227 P C -0.068 176.959 177.300 -0.456 0.000 1.209 227 P CA 0.504 63.178 63.100 -0.710 0.000 0.776 227 P CB 0.587 31.791 31.700 -0.827 0.000 0.876 228 T N 0.513 114.990 114.554 -0.128 0.000 2.813 228 T HA 0.161 4.512 4.350 0.001 0.000 0.297 228 T C -1.844 172.963 174.700 0.178 0.000 1.036 228 T CA -1.389 60.745 62.100 0.057 0.000 1.044 228 T CB -0.053 68.838 68.868 0.039 0.000 0.993 228 T HN 0.171 nan 8.240 nan 0.000 0.535 229 P HA -0.110 nan 4.420 nan 0.000 0.218 229 P C 1.637 179.107 177.300 0.285 0.000 1.148 229 P CA 0.884 64.206 63.100 0.370 0.000 0.822 229 P CB 0.062 31.852 31.700 0.150 0.000 0.784 230 E N -0.438 119.862 120.200 0.166 0.000 2.107 230 E HA -0.155 4.195 4.350 0.001 0.000 0.191 230 E C 1.538 178.222 176.600 0.139 0.000 0.982 230 E CA 1.093 57.575 56.400 0.138 0.000 0.809 230 E CB -1.565 28.187 29.700 0.087 0.000 0.756 230 E HN 0.407 nan 8.360 nan 0.000 0.459 231 N N 1.019 119.784 118.700 0.108 0.000 2.069 231 N HA -0.088 4.653 4.740 0.001 0.000 0.191 231 N C 2.147 177.779 175.510 0.203 0.000 1.031 231 N CA 1.337 54.454 53.050 0.112 0.000 0.852 231 N CB -0.131 38.397 38.487 0.068 0.000 1.018 231 N HN 0.105 nan 8.380 nan 0.000 0.423 232 I N 0.971 121.624 120.570 0.140 0.000 2.202 232 I HA -0.207 3.964 4.170 0.001 0.000 0.242 232 I C 1.505 177.751 176.117 0.216 0.000 1.091 232 I CA 0.976 62.327 61.300 0.084 0.000 1.368 232 I CB -0.278 37.552 38.000 -0.283 0.000 1.058 232 I HN 0.089 nan 8.210 nan 0.000 0.410 233 D N 0.650 121.215 120.400 0.275 0.000 2.158 233 D HA -0.229 4.412 4.640 0.001 0.000 0.197 233 D C 2.171 178.601 176.300 0.218 0.000 0.995 233 D CA 1.158 55.303 54.000 0.242 0.000 0.846 233 D CB -0.304 40.627 40.800 0.218 0.000 0.941 233 D HN 0.248 nan 8.370 nan 0.000 0.456 234 R N -0.553 120.091 120.500 0.240 0.000 2.081 234 R HA -0.149 4.191 4.340 0.001 0.000 0.235 234 R C 2.249 178.780 176.300 0.384 0.000 1.131 234 R CA 0.857 57.125 56.100 0.280 0.000 0.960 234 R CB -0.442 29.999 30.300 0.235 0.000 0.856 234 R HN 0.138 nan 8.270 nan 0.000 0.436 235 F N 1.354 121.470 119.950 0.277 0.000 2.134 235 F HA -0.112 4.416 4.527 0.002 0.000 0.299 235 F C 1.748 177.726 175.800 0.296 0.000 1.097 235 F CA 1.353 59.555 58.000 0.338 0.000 1.264 235 F CB -0.315 38.912 39.000 0.378 0.000 1.001 235 F HN -0.020 nan 8.300 nan 0.000 0.479 236 L N -0.230 120.979 121.223 -0.024 0.000 2.093 236 L HA -0.165 4.175 4.340 0.001 0.000 0.208 236 L C 2.746 179.566 176.870 -0.084 0.000 1.085 236 L CA 1.190 55.936 54.840 -0.157 0.000 0.755 236 L CB -1.382 40.652 42.059 -0.042 0.000 0.904 236 L HN 0.250 nan 8.230 nan 0.000 0.435 237 A N 0.004 122.839 122.820 0.026 0.000 1.930 237 A HA -0.252 4.069 4.320 0.001 0.000 0.217 237 A C 2.190 179.760 177.584 -0.024 0.000 1.175 237 A CA 1.295 53.352 52.037 0.033 0.000 0.627 237 A CB -0.744 18.316 19.000 0.100 0.000 0.815 237 A HN 0.426 nan 8.150 nan 0.000 0.443 238 F N -0.953 118.857 119.950 -0.233 0.000 2.102 238 F HA -0.226 4.301 4.527 0.002 0.000 0.298 238 F C 2.173 177.681 175.800 -0.486 0.000 1.105 238 F CA 2.120 59.824 58.000 -0.492 0.000 1.239 238 F CB -0.440 38.033 39.000 -0.878 0.000 0.991 238 F HN 0.349 nan 8.300 nan 0.000 0.474 239 Y N 1.487 121.357 120.300 -0.716 0.000 2.165 239 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 239 Y C 2.537 178.109 175.900 -0.546 0.000 1.155 239 Y CA 2.006 59.634 58.100 -0.787 0.000 1.164 239 Y CB -0.528 37.477 38.460 -0.759 0.000 0.978 239 Y HN -0.002 nan 8.280 nan 0.000 0.513 240 R N -0.744 119.594 120.500 -0.270 0.000 2.152 240 R HA -0.130 4.211 4.340 0.001 0.000 0.232 240 R C 2.112 178.234 176.300 -0.296 0.000 1.117 240 R CA 1.696 57.666 56.100 -0.217 0.000 0.981 240 R CB -0.484 29.768 30.300 -0.080 0.000 0.870 240 R HN 0.540 nan 8.270 nan 0.000 0.451 241 T N -1.953 112.378 114.554 -0.371 0.000 3.100 241 T HA 0.170 4.520 4.350 0.001 0.000 0.253 241 T C 0.744 175.210 174.700 -0.389 0.000 1.118 241 T CA -0.105 61.809 62.100 -0.309 0.000 1.058 241 T CB 0.018 68.739 68.868 -0.245 0.000 0.953 241 T HN -0.034 nan 8.240 nan 0.000 0.515 242 L N 3.458 124.326 121.223 -0.591 0.000 2.416 242 L HA 0.343 4.683 4.340 0.001 0.000 0.272 242 L C -1.511 175.168 176.870 -0.319 0.000 1.161 242 L CA -1.979 52.535 54.840 -0.544 0.000 0.845 242 L CB 0.099 41.701 42.059 -0.762 0.000 1.119 242 L HN 0.161 nan 8.230 nan 0.000 0.464 243 P HA 0.007 nan 4.420 nan 0.000 0.272 243 P C -0.243 176.997 177.300 -0.101 0.000 1.240 243 P CA -0.544 62.497 63.100 -0.099 0.000 0.791 243 P CB 0.623 32.307 31.700 -0.027 0.000 0.978 244 Q N 0.902 120.664 119.800 -0.063 0.000 2.224 244 Q HA -0.163 4.178 4.340 0.001 0.000 0.203 244 Q C 0.611 176.631 176.000 0.033 0.000 0.970 244 Q CA 1.702 57.480 55.803 -0.041 0.000 0.865 244 Q CB -0.602 28.126 28.738 -0.016 0.000 0.922 244 Q HN 0.422 nan 8.270 nan 0.000 0.445 245 D N 0.608 121.041 120.400 0.056 0.000 2.336 245 D HA 0.221 4.862 4.640 0.001 0.000 0.228 245 D C -0.119 176.258 176.300 0.129 0.000 1.120 245 D CA 0.067 54.134 54.000 0.112 0.000 0.839 245 D CB -0.037 40.808 40.800 0.074 0.000 0.932 245 D HN 0.396 nan 8.370 nan 0.000 0.509 246 A N 0.500 123.382 122.820 0.103 0.000 2.462 246 A HA 0.293 4.613 4.320 0.001 0.000 0.243 246 A C -0.420 177.304 177.584 0.235 0.000 1.076 246 A CA -0.568 51.574 52.037 0.174 0.000 0.773 246 A CB 0.284 19.331 19.000 0.078 0.000 1.010 246 A HN 0.451 nan 8.150 nan 0.000 0.493 247 W N 4.217 125.611 121.300 0.156 0.000 2.429 247 W HA 0.547 5.208 4.660 0.001 0.000 0.314 247 W C -1.869 174.769 176.519 0.198 0.000 1.062 247 W CA -0.838 56.605 57.345 0.163 0.000 1.211 247 W CB 1.204 30.725 29.460 0.102 0.000 1.305 247 W HN 0.524 nan 8.180 nan 0.000 0.476 248 L N 6.312 127.536 121.223 0.003 0.000 2.280 248 L HA 0.152 4.493 4.340 0.001 0.000 0.287 248 L C -0.466 176.406 176.870 0.004 0.000 1.023 248 L CA -0.815 54.017 54.840 -0.013 0.000 0.819 248 L CB 1.165 43.056 42.059 -0.280 0.000 1.212 248 L HN 0.380 nan 8.230 nan 0.000 0.420 249 H N 3.655 122.804 119.070 0.132 0.000 2.685 249 H HA 0.425 4.982 4.556 0.001 0.000 0.286 249 H C -0.970 174.415 175.328 0.096 0.000 1.102 249 H CA -0.411 55.779 56.048 0.236 0.000 1.254 249 H CB 0.377 30.345 29.762 0.342 0.000 1.397 249 H HN 0.234 nan 8.280 nan 0.000 0.473 250 F N 4.069 123.906 119.950 -0.189 0.000 2.375 250 F HA 0.321 4.849 4.527 0.001 0.000 0.333 250 F C 0.484 176.222 175.800 -0.103 0.000 1.104 250 F CA -0.045 57.878 58.000 -0.129 0.000 1.149 250 F CB 0.852 39.779 39.000 -0.121 0.000 1.190 250 F HN 0.768 nan 8.300 nan 0.000 0.533 251 H N -0.254 118.894 119.070 0.130 0.000 3.068 251 H HA 0.615 5.172 4.556 0.001 0.000 0.342 251 H C -1.033 174.329 175.328 0.056 0.000 1.284 251 H CA -1.544 54.589 56.048 0.142 0.000 1.181 251 H CB 0.847 30.818 29.762 0.347 0.000 1.898 251 H HN 0.785 nan 8.280 nan 0.000 0.540 252 C N 1.490 120.778 119.300 -0.020 0.000 4.337 252 C HA 0.621 5.082 4.460 0.001 0.000 0.261 252 C C 1.452 176.448 174.990 0.009 0.000 4.123 252 C CA 0.323 59.258 59.018 -0.138 0.000 1.751 252 C CB 0.949 28.620 27.740 -0.115 0.000 4.928 252 C HN 1.017 nan 8.230 nan 0.000 0.515 253 E N 1.164 121.339 120.200 -0.042 0.000 2.045 253 E HA 0.237 4.588 4.350 0.001 0.000 0.190 253 E C 1.982 178.598 176.600 0.026 0.000 0.968 253 E CA 1.738 58.121 56.400 -0.028 0.000 0.813 253 E CB -0.520 29.151 29.700 -0.047 0.000 0.780 253 E HN 0.749 nan 8.360 nan 0.000 0.455 254 A N -0.640 122.200 122.820 0.034 0.000 2.030 254 A HA 0.375 4.696 4.320 0.001 0.000 0.215 254 A C 1.795 179.442 177.584 0.105 0.000 1.164 254 A CA 1.008 53.086 52.037 0.068 0.000 0.697 254 A CB -0.439 18.602 19.000 0.067 0.000 0.827 254 A HN 0.634 nan 8.150 nan 0.000 0.457 255 G N -2.014 106.849 108.800 0.105 0.000 2.131 255 G HA2 -0.195 3.766 3.960 0.001 0.000 0.223 255 G HA3 -0.195 3.766 3.960 0.001 0.000 0.223 255 G C 0.613 175.588 174.900 0.125 0.000 0.990 255 G CA 0.502 45.687 45.100 0.141 0.000 0.671 255 G HN 0.731 nan 8.290 nan 0.000 0.521 256 V N -0.098 119.874 119.914 0.098 0.000 3.050 256 V HA 0.452 4.573 4.120 0.001 0.000 0.223 256 V C 2.870 178.997 176.094 0.055 0.000 1.162 256 V CA 2.018 64.386 62.300 0.114 0.000 1.247 256 V CB -1.060 30.845 31.823 0.136 0.000 1.125 256 V HN 0.530 nan 8.190 nan 0.000 0.508 257 G N 0.373 109.150 108.800 -0.038 0.000 2.604 257 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 257 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 257 G C 1.642 176.577 174.900 0.058 0.000 1.265 257 G CA 1.118 46.168 45.100 -0.083 0.000 0.804 257 G HN 0.377 nan 8.290 nan 0.000 0.579 258 R N -0.462 120.038 120.500 0.000 0.000 2.081 258 R HA -0.021 4.320 4.340 0.001 0.000 0.235 258 R C 2.950 179.275 176.300 0.042 0.000 1.131 258 R CA 1.656 57.760 56.100 0.006 0.000 0.960 258 R CB -0.748 29.525 30.300 -0.045 0.000 0.856 258 R HN 0.319 nan 8.270 nan 0.000 0.436 259 T N 0.223 114.788 114.554 0.019 0.000 2.652 259 T HA -0.152 4.198 4.350 0.001 0.000 0.267 259 T C 1.826 176.507 174.700 -0.031 0.000 1.039 259 T CA 2.021 64.126 62.100 0.008 0.000 1.153 259 T CB -0.327 68.585 68.868 0.072 0.000 0.863 259 T HN 0.337 nan 8.240 nan 0.000 0.428 260 T N 1.886 116.490 114.554 0.084 0.000 2.788 260 T HA 0.015 4.366 4.350 0.001 0.000 0.268 260 T C 2.371 177.121 174.700 0.082 0.000 1.044 260 T CA 1.033 63.223 62.100 0.149 0.000 1.139 260 T CB -0.530 68.529 68.868 0.318 0.000 0.867 260 T HN 0.426 nan 8.240 nan 0.000 0.454 261 A N 1.070 123.904 122.820 0.023 0.000 1.883 261 A HA -0.039 4.282 4.320 0.001 0.000 0.217 261 A C 1.954 179.106 177.584 -0.720 0.000 1.186 261 A CA 1.438 53.185 52.037 -0.482 0.000 0.624 261 A CB -1.029 17.549 19.000 -0.702 0.000 0.822 261 A HN 0.495 nan 8.150 nan 0.000 0.444 262 F N -0.664 118.843 119.950 -0.739 0.000 2.325 262 F HA -0.039 4.489 4.527 0.001 0.000 0.299 262 F C 2.507 177.630 175.800 -1.130 0.000 1.090 262 F CA 1.223 58.560 58.000 -1.105 0.000 1.392 262 F CB -0.340 37.813 39.000 -1.412 0.000 1.053 262 F HN 0.108 nan 8.300 nan 0.000 0.521 263 M N -0.756 118.409 119.600 -0.725 0.000 2.117 263 M HA -0.196 4.285 4.480 0.001 0.000 0.262 263 M C 2.209 178.378 176.300 -0.217 0.000 1.065 263 M CA 1.253 56.296 55.300 -0.430 0.000 1.114 263 M CB -0.573 31.927 32.600 -0.168 0.000 1.361 263 M HN -0.026 nan 8.290 nan 0.000 0.408 264 V N 0.571 120.366 119.914 -0.199 0.000 2.295 264 V HA -0.306 3.815 4.120 0.001 0.000 0.246 264 V C 2.362 178.383 176.094 -0.121 0.000 1.049 264 V CA 1.902 64.136 62.300 -0.110 0.000 1.024 264 V CB -0.527 31.235 31.823 -0.101 0.000 0.648 264 V HN 0.503 nan 8.190 nan 0.000 0.447 265 M N -0.558 118.852 119.600 -0.316 0.000 2.108 265 M HA -0.193 4.287 4.480 0.001 0.000 0.261 265 M C 2.226 178.521 176.300 -0.009 0.000 1.066 265 M CA 2.250 57.372 55.300 -0.296 0.000 1.107 265 M CB -0.761 31.321 32.600 -0.862 0.000 1.356 265 M HN 0.381 nan 8.290 nan 0.000 0.406 266 T N -0.321 114.223 114.554 -0.016 0.000 2.777 266 T HA -0.156 4.195 4.350 0.001 0.000 0.266 266 T C 1.463 176.205 174.700 0.071 0.000 1.040 266 T CA 1.404 63.577 62.100 0.121 0.000 1.141 266 T CB -0.351 68.704 68.868 0.312 0.000 0.868 266 T HN 0.350 nan 8.240 nan 0.000 0.444 267 D N 0.927 121.357 120.400 0.050 0.000 2.097 267 D HA -0.035 4.606 4.640 0.001 0.000 0.195 267 D C 2.110 178.455 176.300 0.074 0.000 0.989 267 D CA 1.090 55.124 54.000 0.057 0.000 0.827 267 D CB -0.197 40.632 40.800 0.049 0.000 0.966 267 D HN 0.341 nan 8.370 nan 0.000 0.456 268 M N -0.398 119.265 119.600 0.104 0.000 2.117 268 M HA -0.143 4.338 4.480 0.001 0.000 0.262 268 M C 2.407 178.746 176.300 0.065 0.000 1.065 268 M CA 0.993 56.379 55.300 0.143 0.000 1.114 268 M CB -0.159 32.597 32.600 0.259 0.000 1.361 268 M HN 0.033 nan 8.290 nan 0.000 0.408 269 L N -0.306 120.925 121.223 0.015 0.000 2.017 269 L HA -0.215 4.125 4.340 0.001 0.000 0.208 269 L C 2.516 179.381 176.870 -0.008 0.000 1.073 269 L CA 1.406 56.182 54.840 -0.107 0.000 0.745 269 L CB -0.523 41.224 42.059 -0.520 0.000 0.894 269 L HN 0.251 nan 8.230 nan 0.000 0.432 270 K N -0.422 120.004 120.400 0.044 0.000 2.243 270 K HA 0.005 4.325 4.320 0.001 0.000 0.201 270 K C 0.245 176.885 176.600 0.067 0.000 1.051 270 K CA 0.685 57.044 56.287 0.119 0.000 0.970 270 K CB 0.378 32.968 32.500 0.150 0.000 0.755 270 K HN 0.234 nan 8.250 nan 0.000 0.465 271 N N 1.181 119.913 118.700 0.053 0.000 2.757 271 N HA 0.114 4.855 4.740 0.001 0.000 0.296 271 N C -2.390 173.153 175.510 0.054 0.000 1.874 271 N CA -0.989 52.088 53.050 0.045 0.000 0.885 271 N CB 1.520 40.032 38.487 0.043 0.000 1.242 271 N HN 0.144 nan 8.380 nan 0.000 0.488 272 P HA -0.112 nan 4.420 nan 0.000 0.223 272 P C 1.128 178.442 177.300 0.024 0.000 1.144 272 P CA 1.091 64.195 63.100 0.008 0.000 0.783 272 P CB 0.331 32.005 31.700 -0.043 0.000 0.771 273 S N -1.776 113.943 115.700 0.032 0.000 2.548 273 S HA 0.084 4.555 4.470 0.001 0.000 0.215 273 S C 0.824 175.466 174.600 0.070 0.000 0.976 273 S CA -0.331 57.892 58.200 0.039 0.000 0.908 273 S CB -0.862 62.349 63.200 0.019 0.000 0.781 273 S HN -0.125 nan 8.310 nan 0.000 0.519 274 V N 3.948 123.914 119.914 0.086 0.000 2.686 274 V HA 0.331 4.452 4.120 0.001 0.000 0.295 274 V C 0.921 177.087 176.094 0.121 0.000 1.055 274 V CA -0.306 62.048 62.300 0.090 0.000 1.050 274 V CB 0.969 32.841 31.823 0.082 0.000 0.984 274 V HN 0.659 nan 8.190 nan 0.000 0.482 275 S N 4.619 120.370 115.700 0.084 0.000 2.579 275 S HA 0.145 4.616 4.470 0.001 0.000 0.275 275 S C 0.931 175.503 174.600 -0.047 0.000 1.345 275 S CA -0.400 57.826 58.200 0.044 0.000 1.031 275 S CB 0.773 63.989 63.200 0.026 0.000 0.892 275 S HN 0.647 nan 8.310 nan 0.000 0.529 276 L N 1.785 122.830 121.223 -0.297 0.000 2.043 276 L HA -0.108 4.233 4.340 0.001 0.000 0.212 276 L C 2.499 179.283 176.870 -0.142 0.000 1.075 276 L CA 2.239 56.803 54.840 -0.459 0.000 0.752 276 L CB -1.023 40.554 42.059 -0.803 0.000 0.891 276 L HN 0.986 nan 8.230 nan 0.000 0.432 277 K N -0.943 119.412 120.400 -0.076 0.000 2.063 277 K HA -0.212 4.109 4.320 0.001 0.000 0.208 277 K C 1.744 178.446 176.600 0.170 0.000 1.048 277 K CA 1.859 58.176 56.287 0.050 0.000 0.928 277 K CB -0.200 32.260 32.500 -0.066 0.000 0.713 277 K HN 0.419 nan 8.250 nan 0.000 0.442 278 D N 0.791 121.267 120.400 0.127 0.000 2.144 278 D HA -0.122 4.519 4.640 0.001 0.000 0.200 278 D C 1.989 178.400 176.300 0.185 0.000 0.978 278 D CA 0.767 54.884 54.000 0.196 0.000 0.833 278 D CB -0.019 40.866 40.800 0.142 0.000 0.961 278 D HN 0.198 nan 8.370 nan 0.000 0.470 279 I N 1.040 121.681 120.570 0.119 0.000 2.163 279 I HA -0.226 3.945 4.170 0.001 0.000 0.243 279 I C 2.554 178.745 176.117 0.123 0.000 1.085 279 I CA 0.878 62.240 61.300 0.103 0.000 1.347 279 I CB -0.966 37.078 38.000 0.073 0.000 1.044 279 I HN 0.068 nan 8.210 nan 0.000 0.408 280 L N -1.005 120.289 121.223 0.118 0.000 2.017 280 L HA -0.254 4.086 4.340 0.001 0.000 0.208 280 L C 2.729 179.741 176.870 0.236 0.000 1.073 280 L CA 1.614 56.504 54.840 0.084 0.000 0.745 280 L CB -0.891 41.140 42.059 -0.047 0.000 0.894 280 L HN 0.140 nan 8.230 nan 0.000 0.432 281 Y N 0.699 121.134 120.300 0.225 0.000 2.145 281 Y HA -0.252 4.299 4.550 0.002 0.000 0.286 281 Y C 2.973 178.980 175.900 0.177 0.000 1.145 281 Y CA 1.818 60.064 58.100 0.243 0.000 1.148 281 Y CB -0.148 38.457 38.460 0.242 0.000 0.981 281 Y HN 0.166 nan 8.280 nan 0.000 0.507 282 R N -0.217 120.460 120.500 0.294 0.000 2.075 282 R HA -0.149 4.192 4.340 0.001 0.000 0.232 282 R C 1.719 178.086 176.300 0.112 0.000 1.126 282 R CA 1.411 57.613 56.100 0.171 0.000 0.963 282 R CB -0.607 29.771 30.300 0.131 0.000 0.858 282 R HN 0.259 nan 8.270 nan 0.000 0.435 283 Q N 0.427 120.296 119.800 0.115 0.000 2.224 283 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 283 Q C 2.022 178.070 176.000 0.081 0.000 0.970 283 Q CA 1.529 57.383 55.803 0.085 0.000 0.865 283 Q CB -0.459 28.331 28.738 0.086 0.000 0.922 283 Q HN 0.666 nan 8.270 nan 0.000 0.445 284 H N 0.823 119.891 119.070 -0.003 0.000 2.333 284 H HA -0.010 4.547 4.556 0.001 0.000 0.302 284 H C 1.137 176.441 175.328 -0.039 0.000 1.075 284 H CA 1.063 57.063 56.048 -0.080 0.000 1.348 284 H CB 0.484 30.131 29.762 -0.192 0.000 1.393 284 H HN 0.281 nan 8.280 nan 0.000 0.509 285 E N 0.779 120.850 120.200 -0.216 0.000 2.338 285 E HA -0.082 4.269 4.350 0.001 0.000 0.197 285 E C 2.081 178.602 176.600 -0.132 0.000 1.007 285 E CA 0.837 57.103 56.400 -0.224 0.000 0.849 285 E CB 0.028 29.715 29.700 -0.021 0.000 0.774 285 E HN 0.697 nan 8.360 nan 0.000 0.506 286 I N -3.941 116.586 120.570 -0.072 0.000 3.684 286 I HA 0.306 4.477 4.170 0.001 0.000 0.304 286 I C 1.143 177.233 176.117 -0.044 0.000 1.278 286 I CA 0.533 61.813 61.300 -0.034 0.000 1.272 286 I CB 0.353 38.356 38.000 0.005 0.000 1.029 286 I HN 0.044 nan 8.210 nan 0.000 0.458 287 G N 0.738 109.481 108.800 -0.095 0.000 2.164 287 G HA2 -0.098 3.863 3.960 0.001 0.000 0.154 287 G HA3 -0.098 3.863 3.960 0.001 0.000 0.154 287 G C 0.340 175.248 174.900 0.013 0.000 1.014 287 G CA -0.396 44.674 45.100 -0.050 0.000 0.683 287 G HN 0.760 nan 8.290 nan 0.000 0.500 288 G N -0.713 108.101 108.800 0.022 0.000 2.568 288 G HA2 0.648 4.609 3.960 0.001 0.000 0.293 288 G HA3 0.648 4.609 3.960 0.001 0.000 0.293 288 G C -0.121 174.902 174.900 0.204 0.000 1.347 288 G CA -0.832 44.339 45.100 0.119 0.000 1.039 288 G HN 0.552 nan 8.290 nan 0.000 0.523 289 F N -0.721 119.238 119.950 0.015 0.000 2.444 289 F HA 0.440 4.968 4.527 0.001 0.000 0.331 289 F C -0.161 175.412 175.800 -0.379 0.000 1.167 289 F CA -0.595 57.318 58.000 -0.146 0.000 1.262 289 F CB 0.794 39.589 39.000 -0.342 0.000 1.196 289 F HN 0.376 nan 8.300 nan 0.000 0.583 290 Y N 4.796 123.876 120.300 -2.034 0.000 2.353 290 Y HA 0.224 4.775 4.550 0.001 0.000 0.340 290 Y C -0.682 174.473 175.900 -1.242 0.000 0.972 290 Y CA -0.611 56.434 58.100 -1.758 0.000 1.157 290 Y CB 0.456 37.246 38.460 -2.783 0.000 1.157 290 Y HN 0.673 nan 8.280 nan 0.000 0.495 291 Y N 4.369 124.108 120.300 -0.936 0.000 2.493 291 Y HA 0.283 4.834 4.550 0.001 0.000 0.275 291 Y C 1.222 176.778 175.900 -0.574 0.000 1.183 291 Y CA -0.195 57.659 58.100 -0.410 0.000 1.258 291 Y CB 0.389 38.788 38.460 -0.101 0.000 1.108 291 Y HN 0.761 nan 8.280 nan 0.000 0.521 292 G N -0.139 107.935 108.800 -1.210 0.000 2.557 292 G HA2 0.262 4.223 3.960 0.001 0.000 0.302 292 G HA3 0.262 4.223 3.960 0.001 0.000 0.302 292 G C -0.856 174.057 174.900 0.022 0.000 1.311 292 G CA -0.664 44.108 45.100 -0.547 0.000 1.030 292 G HN 0.141 nan 8.290 nan 0.000 0.509 293 E N -0.750 119.561 120.200 0.185 0.000 2.392 293 E HA 0.429 4.780 4.350 0.001 0.000 0.264 293 E C -0.723 176.132 176.600 0.424 0.000 1.024 293 E CA 0.414 56.949 56.400 0.226 0.000 0.903 293 E CB 0.689 30.458 29.700 0.115 0.000 0.963 293 E HN 0.385 nan 8.360 nan 0.000 0.432 294 F N 0.289 120.326 119.950 0.146 0.000 2.741 294 F HA 0.480 5.008 4.527 0.001 0.000 0.311 294 F C -2.928 172.906 175.800 0.056 0.000 1.149 294 F CA -2.662 55.419 58.000 0.136 0.000 0.930 294 F CB 0.552 39.709 39.000 0.261 0.000 1.312 294 F HN 0.134 nan 8.300 nan 0.000 0.450 295 P HA 0.329 nan 4.420 nan 0.000 0.271 295 P C -0.409 176.739 177.300 -0.253 0.000 1.380 295 P CA 0.214 63.218 63.100 -0.160 0.000 0.992 295 P CB 0.161 31.774 31.700 -0.146 0.000 1.230 296 I N 3.189 123.430 120.570 -0.548 0.000 2.587 296 I HA 0.020 4.190 4.170 0.001 0.000 0.284 296 I C 0.978 177.011 176.117 -0.141 0.000 1.134 296 I CA 0.455 61.475 61.300 -0.467 0.000 1.410 296 I CB 0.165 37.908 38.000 -0.428 0.000 1.392 296 I HN 0.166 nan 8.210 nan 0.000 0.545 297 K N 5.736 126.115 120.400 -0.035 0.000 2.616 297 K HA 0.321 4.641 4.320 0.001 0.000 0.241 297 K C -0.392 176.208 176.600 -0.001 0.000 0.961 297 K CA -0.498 55.781 56.287 -0.013 0.000 0.942 297 K CB 1.000 33.503 32.500 0.004 0.000 1.153 297 K HN 0.688 nan 8.250 nan 0.000 0.452 298 T N -0.240 114.316 114.554 0.003 0.000 2.944 298 T HA 0.467 4.817 4.350 0.001 0.000 0.284 298 T C 0.008 174.710 174.700 0.004 0.000 1.010 298 T CA -0.883 61.224 62.100 0.011 0.000 1.025 298 T CB 1.141 70.016 68.868 0.011 0.000 1.079 298 T HN 0.349 nan 8.240 nan 0.000 0.516 299 K N 0.602 121.005 120.400 0.004 0.000 2.202 299 K HA 0.118 4.438 4.320 0.001 0.000 0.264 299 K C 0.906 177.513 176.600 0.012 0.000 1.010 299 K CA -0.509 55.784 56.287 0.010 0.000 0.940 299 K CB 0.483 32.995 32.500 0.019 0.000 0.983 299 K HN 0.624 nan 8.250 nan 0.000 0.475 300 D N 2.428 122.839 120.400 0.019 0.000 2.158 300 D HA -0.221 4.420 4.640 0.001 0.000 0.197 300 D C 1.412 177.740 176.300 0.046 0.000 0.995 300 D CA 1.667 55.682 54.000 0.026 0.000 0.846 300 D CB 0.203 41.015 40.800 0.021 0.000 0.941 300 D HN 0.555 nan 8.370 nan 0.000 0.456 301 K N 0.466 120.896 120.400 0.050 0.000 2.362 301 K HA -0.074 4.247 4.320 0.001 0.000 0.200 301 K C 0.659 177.342 176.600 0.138 0.000 1.046 301 K CA 1.054 57.391 56.287 0.084 0.000 0.952 301 K CB 0.263 32.804 32.500 0.068 0.000 0.753 301 K HN -0.082 nan 8.250 nan 0.000 0.466 302 D N 1.114 121.539 120.400 0.041 0.000 2.424 302 D HA 0.017 4.658 4.640 0.001 0.000 0.220 302 D C 0.952 177.106 176.300 -0.243 0.000 1.150 302 D CA 0.265 54.180 54.000 -0.142 0.000 0.831 302 D CB 0.852 41.551 40.800 -0.168 0.000 0.981 302 D HN 0.330 nan 8.370 nan 0.000 0.500 303 S N 0.268 115.952 115.700 -0.028 0.000 2.469 303 S HA -0.138 4.333 4.470 0.001 0.000 0.238 303 S C 1.936 176.560 174.600 0.040 0.000 0.998 303 S CA 0.104 58.306 58.200 0.004 0.000 0.957 303 S CB -0.800 62.434 63.200 0.056 0.000 0.764 303 S HN 0.564 nan 8.310 nan 0.000 0.514 304 W N 2.109 123.447 121.300 0.063 0.000 2.421 304 W HA 0.090 4.751 4.660 0.001 0.000 0.270 304 W C 1.161 177.791 176.519 0.185 0.000 1.233 304 W CA 0.622 58.028 57.345 0.103 0.000 1.226 304 W CB -0.651 28.858 29.460 0.082 0.000 1.121 304 W HN 0.308 nan 8.180 nan 0.000 0.579 305 K N 0.725 120.752 120.400 -0.622 0.000 2.155 305 K HA -0.068 4.252 4.320 0.001 0.000 0.203 305 K C 2.150 178.704 176.600 -0.076 0.000 1.052 305 K CA 1.908 57.831 56.287 -0.606 0.000 0.948 305 K CB -0.419 31.595 32.500 -0.810 0.000 0.728 305 K HN -0.019 nan 8.250 nan 0.000 0.448 306 T N 2.363 116.946 114.554 0.050 0.000 2.624 306 T HA -0.242 4.109 4.350 0.001 0.000 0.268 306 T C 1.814 176.589 174.700 0.125 0.000 1.041 306 T CA 2.179 64.370 62.100 0.152 0.000 1.159 306 T CB -0.234 68.674 68.868 0.068 0.000 0.863 306 T HN 0.448 nan 8.240 nan 0.000 0.434 307 K N 0.231 120.642 120.400 0.019 0.000 2.211 307 K HA -0.072 4.249 4.320 0.001 0.000 0.203 307 K C 1.840 178.449 176.600 0.015 0.000 1.050 307 K CA 1.296 57.567 56.287 -0.028 0.000 0.945 307 K CB -0.483 31.906 32.500 -0.184 0.000 0.732 307 K HN 0.407 nan 8.250 nan 0.000 0.451 308 Y N 0.117 120.529 120.300 0.187 0.000 2.263 308 Y HA -0.100 4.450 4.550 0.001 0.000 0.292 308 Y C 1.916 177.889 175.900 0.121 0.000 1.130 308 Y CA 1.027 59.229 58.100 0.170 0.000 1.179 308 Y CB -0.238 38.296 38.460 0.123 0.000 0.998 308 Y HN -0.013 nan 8.280 nan 0.000 0.532 309 Y N -0.026 120.447 120.300 0.289 0.000 2.145 309 Y HA -0.245 4.306 4.550 0.001 0.000 0.286 309 Y C 2.481 178.509 175.900 0.213 0.000 1.145 309 Y CA 1.065 59.323 58.100 0.265 0.000 1.148 309 Y CB -0.140 38.453 38.460 0.222 0.000 0.981 309 Y HN -0.053 nan 8.280 nan 0.000 0.507 310 R N 0.086 120.758 120.500 0.286 0.000 2.081 310 R HA -0.217 4.124 4.340 0.001 0.000 0.235 310 R C 2.144 178.520 176.300 0.127 0.000 1.131 310 R CA 1.706 57.904 56.100 0.163 0.000 0.960 310 R CB -0.482 29.884 30.300 0.110 0.000 0.856 310 R HN 0.471 nan 8.270 nan 0.000 0.436 311 E N 1.530 121.810 120.200 0.133 0.000 2.077 311 E HA -0.212 4.139 4.350 0.001 0.000 0.193 311 E C 1.697 178.277 176.600 -0.034 0.000 0.989 311 E CA 1.378 57.772 56.400 -0.009 0.000 0.800 311 E CB 0.139 29.813 29.700 -0.042 0.000 0.746 311 E HN 0.224 nan 8.360 nan 0.000 0.452 312 K N 0.222 120.716 120.400 0.155 0.000 2.063 312 K HA -0.147 4.174 4.320 0.001 0.000 0.208 312 K C 2.214 178.832 176.600 0.029 0.000 1.048 312 K CA 1.636 58.032 56.287 0.182 0.000 0.928 312 K CB -0.186 32.643 32.500 0.549 0.000 0.713 312 K HN 0.239 nan 8.250 nan 0.000 0.442 313 I N 0.538 121.201 120.570 0.156 0.000 2.208 313 I HA -0.283 3.888 4.170 0.001 0.000 0.245 313 I C 2.133 178.223 176.117 -0.046 0.000 1.097 313 I CA 1.080 62.440 61.300 0.099 0.000 1.363 313 I CB -0.193 37.883 38.000 0.127 0.000 1.051 313 I HN -0.038 nan 8.210 nan 0.000 0.413 314 V N 0.170 120.033 119.914 -0.085 0.000 2.453 314 V HA -0.227 3.893 4.120 0.001 0.000 0.247 314 V C 2.424 178.388 176.094 -0.216 0.000 1.048 314 V CA 1.308 63.541 62.300 -0.112 0.000 1.049 314 V CB -0.378 31.390 31.823 -0.091 0.000 0.672 314 V HN 0.352 nan 8.190 nan 0.000 0.457 315 M N -0.967 118.344 119.600 -0.481 0.000 2.200 315 M HA -0.038 4.443 4.480 0.001 0.000 0.265 315 M C 2.239 178.096 176.300 -0.738 0.000 1.066 315 M CA 1.495 56.313 55.300 -0.803 0.000 1.127 315 M CB -0.908 30.553 32.600 -1.898 0.000 1.379 315 M HN 0.212 nan 8.290 nan 0.000 0.420 316 I N 0.685 120.829 120.570 -0.709 0.000 2.151 316 I HA -0.296 3.875 4.170 0.001 0.000 0.243 316 I C 2.144 178.233 176.117 -0.047 0.000 1.080 316 I CA 1.732 62.829 61.300 -0.339 0.000 1.339 316 I CB -1.075 36.801 38.000 -0.207 0.000 1.039 316 I HN 0.399 nan 8.210 nan 0.000 0.409 317 E N -0.140 120.039 120.200 -0.035 0.000 2.077 317 E HA -0.279 4.072 4.350 0.001 0.000 0.193 317 E C 2.136 178.859 176.600 0.205 0.000 0.989 317 E CA 1.000 57.450 56.400 0.084 0.000 0.800 317 E CB -0.119 29.609 29.700 0.047 0.000 0.746 317 E HN 0.331 nan 8.360 nan 0.000 0.452 318 Q N 0.097 120.012 119.800 0.192 0.000 2.124 318 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 318 Q C 1.672 177.989 176.000 0.528 0.000 0.977 318 Q CA 1.219 57.258 55.803 0.393 0.000 0.850 318 Q CB -0.273 28.704 28.738 0.398 0.000 0.901 318 Q HN 0.303 nan 8.270 nan 0.000 0.429 319 F N -0.807 119.269 119.950 0.210 0.000 2.186 319 F HA -0.159 4.369 4.527 0.002 0.000 0.299 319 F C 1.920 177.759 175.800 0.064 0.000 1.090 319 F CA 1.272 59.265 58.000 -0.013 0.000 1.307 319 F CB -0.412 38.407 39.000 -0.302 0.000 1.019 319 F HN 0.242 nan 8.300 nan 0.000 0.489 320 Y N 1.061 121.377 120.300 0.026 0.000 2.181 320 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 320 Y C 2.520 178.337 175.900 -0.139 0.000 1.146 320 Y CA 1.823 59.886 58.100 -0.062 0.000 1.164 320 Y CB -0.371 38.099 38.460 0.017 0.000 0.982 320 Y HN -0.078 nan 8.280 nan 0.000 0.515 321 R N -1.105 119.360 120.500 -0.058 0.000 2.081 321 R HA -0.232 4.109 4.340 0.001 0.000 0.235 321 R C 2.127 178.140 176.300 -0.478 0.000 1.131 321 R CA 1.765 57.777 56.100 -0.147 0.000 0.960 321 R CB -0.914 29.511 30.300 0.207 0.000 0.856 321 R HN 0.498 nan 8.270 nan 0.000 0.436 322 Y N 1.489 121.320 120.300 -0.782 0.000 2.128 322 Y HA -0.260 4.291 4.550 0.001 0.000 0.284 322 Y C 2.123 177.528 175.900 -0.825 0.000 1.154 322 Y CA 1.451 58.798 58.100 -1.254 0.000 1.149 322 Y CB -0.446 37.492 38.460 -0.871 0.000 0.976 322 Y HN -0.244 nan 8.280 nan 0.000 0.505 323 V N 0.803 120.212 119.914 -0.841 0.000 2.287 323 V HA -0.333 3.788 4.120 0.001 0.000 0.248 323 V C 2.424 178.130 176.094 -0.647 0.000 1.053 323 V CA 2.240 64.141 62.300 -0.665 0.000 1.027 323 V CB -0.733 30.792 31.823 -0.497 0.000 0.646 323 V HN 0.441 nan 8.190 nan 0.000 0.447 324 Q N -0.196 119.202 119.800 -0.671 0.000 2.124 324 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 324 Q C 2.141 177.864 176.000 -0.462 0.000 0.977 324 Q CA 1.494 56.974 55.803 -0.538 0.000 0.850 324 Q CB -0.262 28.145 28.738 -0.553 0.000 0.901 324 Q HN 0.720 nan 8.270 nan 0.000 0.429 325 E N -0.094 119.789 120.200 -0.528 0.000 2.299 325 E HA 0.015 4.366 4.350 0.001 0.000 0.193 325 E C 1.056 177.343 176.600 -0.523 0.000 0.998 325 E CA 0.168 56.315 56.400 -0.422 0.000 0.851 325 E CB 0.266 29.781 29.700 -0.308 0.000 0.795 325 E HN 0.333 nan 8.360 nan 0.000 0.492 326 N N 0.545 118.763 118.700 -0.803 0.000 2.171 326 N HA 0.027 4.768 4.740 0.001 0.000 0.212 326 N C 1.427 176.272 175.510 -1.109 0.000 1.184 326 N CA -0.013 52.531 53.050 -0.843 0.000 0.888 326 N CB 0.596 38.469 38.487 -1.023 0.000 1.038 326 N HN 0.162 nan 8.380 nan 0.000 0.517 327 R N 1.042 120.908 120.500 -1.057 0.000 2.090 327 R HA 0.158 4.498 4.340 0.001 0.000 0.228 327 R C 2.034 177.965 176.300 -0.615 0.000 1.110 327 R CA 1.257 56.694 56.100 -1.106 0.000 0.973 327 R CB -0.455 29.508 30.300 -0.561 0.000 0.869 327 R HN -0.072 nan 8.270 nan 0.000 0.440 328 A N 2.498 125.065 122.820 -0.421 0.000 1.940 328 A HA -0.209 4.112 4.320 0.001 0.000 0.219 328 A C 1.522 178.969 177.584 -0.228 0.000 1.176 328 A CA 1.797 53.678 52.037 -0.261 0.000 0.631 328 A CB -0.544 18.336 19.000 -0.199 0.000 0.814 328 A HN 0.681 nan 8.150 nan 0.000 0.446 329 D N -2.142 118.098 120.400 -0.266 0.000 2.325 329 D HA 0.304 4.945 4.640 0.001 0.000 0.225 329 D C 0.980 177.180 176.300 -0.167 0.000 1.096 329 D CA 0.637 54.531 54.000 -0.177 0.000 0.844 329 D CB -0.700 40.020 40.800 -0.133 0.000 0.925 329 D HN 0.808 nan 8.370 nan 0.000 0.513 330 G N 0.455 109.104 108.800 -0.252 0.000 2.160 330 G HA2 -0.352 3.609 3.960 0.001 0.000 0.244 330 G HA3 -0.352 3.609 3.960 0.001 0.000 0.244 330 G C 0.048 174.956 174.900 0.013 0.000 1.022 330 G CA -0.095 44.939 45.100 -0.110 0.000 0.741 330 G HN 0.279 nan 8.290 nan 0.000 0.508 331 Y N -2.217 118.036 120.300 -0.078 0.000 3.234 331 Y HA -0.273 4.278 4.550 0.001 0.000 0.207 331 Y C 1.931 177.853 175.900 0.038 0.000 1.316 331 Y CA 1.046 59.125 58.100 -0.035 0.000 1.309 331 Y CB -2.065 36.408 38.460 0.021 0.000 1.408 331 Y HN 0.524 nan 8.280 nan 0.000 0.544 332 Q N -0.826 119.026 119.800 0.086 0.000 2.226 332 Q HA -0.053 4.288 4.340 0.001 0.000 0.204 332 Q C 0.660 176.745 176.000 0.142 0.000 0.975 332 Q CA 1.612 57.472 55.803 0.095 0.000 0.866 332 Q CB 0.128 28.895 28.738 0.048 0.000 0.915 332 Q HN 0.527 nan 8.270 nan 0.000 0.440 333 T N 3.346 118.013 114.554 0.188 0.000 2.792 333 T HA 0.355 4.706 4.350 0.001 0.000 0.280 333 T C -2.402 172.523 174.700 0.375 0.000 0.990 333 T CA -1.367 60.882 62.100 0.248 0.000 0.960 333 T CB 2.357 71.379 68.868 0.257 0.000 0.939 333 T HN 0.030 nan 8.240 nan 0.000 0.439 334 P HA 0.038 nan 4.420 nan 0.000 0.274 334 P C 0.896 178.330 177.300 0.222 0.000 1.256 334 P CA -0.763 62.518 63.100 0.302 0.000 0.795 334 P CB 1.143 32.969 31.700 0.210 0.000 1.038 335 W N 2.214 123.351 121.300 -0.271 0.000 2.318 335 W HA -0.241 4.419 4.660 0.001 0.000 0.313 335 W C 1.772 178.266 176.519 -0.041 0.000 1.221 335 W CA 2.659 59.675 57.345 -0.548 0.000 1.266 335 W CB -1.065 28.120 29.460 -0.457 0.000 1.150 335 W HN 0.457 nan 8.180 nan 0.000 0.496 336 S N 0.861 116.518 115.700 -0.071 0.000 2.359 336 S HA -0.237 4.234 4.470 0.001 0.000 0.224 336 S C 1.835 176.358 174.600 -0.128 0.000 1.035 336 S CA 1.914 60.011 58.200 -0.173 0.000 1.018 336 S CB -1.163 62.048 63.200 0.018 0.000 0.876 336 S HN 0.152 nan 8.310 nan 0.000 0.448 337 V N 0.406 120.327 119.914 0.010 0.000 2.261 337 V HA -0.138 3.983 4.120 0.001 0.000 0.246 337 V C 2.194 178.341 176.094 0.087 0.000 1.047 337 V CA 1.928 64.261 62.300 0.055 0.000 1.015 337 V CB -1.164 30.732 31.823 0.122 0.000 0.642 337 V HN 0.732 nan 8.190 nan 0.000 0.446 338 W N 0.418 121.707 121.300 -0.019 0.000 2.338 338 W HA -0.236 4.425 4.660 0.001 0.000 0.304 338 W C 2.186 178.698 176.519 -0.010 0.000 1.212 338 W CA 1.893 59.277 57.345 0.064 0.000 1.264 338 W CB -0.314 29.241 29.460 0.158 0.000 1.142 338 W HN 0.217 nan 8.180 nan 0.000 0.512 339 L N 1.667 122.810 121.223 -0.133 0.000 2.083 339 L HA -0.165 4.175 4.340 0.001 0.000 0.209 339 L C 2.281 178.950 176.870 -0.335 0.000 1.083 339 L CA 2.082 56.664 54.840 -0.431 0.000 0.752 339 L CB -1.008 40.551 42.059 -0.834 0.000 0.899 339 L HN -0.060 nan 8.230 nan 0.000 0.433 340 K N -0.899 119.360 120.400 -0.235 0.000 2.148 340 K HA -0.077 4.244 4.320 0.001 0.000 0.204 340 K C 1.950 178.425 176.600 -0.209 0.000 1.050 340 K CA 1.423 57.602 56.287 -0.179 0.000 0.942 340 K CB -0.094 32.337 32.500 -0.114 0.000 0.724 340 K HN 0.579 nan 8.250 nan 0.000 0.446 341 S N -0.579 114.976 115.700 -0.241 0.000 2.548 341 S HA -0.001 4.470 4.470 0.001 0.000 0.215 341 S C 0.204 174.390 174.600 -0.690 0.000 0.976 341 S CA 0.010 57.990 58.200 -0.367 0.000 0.908 341 S CB -0.073 62.941 63.200 -0.309 0.000 0.781 341 S HN 0.265 nan 8.310 nan 0.000 0.519 342 H N 1.722 120.406 119.070 -0.644 0.000 2.439 342 H HA 0.480 5.036 4.556 0.001 0.000 0.230 342 H C -3.075 171.937 175.328 -0.527 0.000 1.420 342 H CA -1.892 53.720 56.048 -0.726 0.000 1.305 342 H CB 0.142 29.021 29.762 -1.472 0.000 1.667 342 H HN 0.285 nan 8.280 nan 0.000 0.515 343 P HA 0.080 nan 4.420 nan 0.000 0.266 343 P C 0.086 177.320 177.300 -0.109 0.000 1.195 343 P CA -0.032 62.966 63.100 -0.171 0.000 0.768 343 P CB 0.820 32.440 31.700 -0.133 0.000 0.838 344 A N 3.141 125.914 122.820 -0.078 0.000 2.351 344 A HA 0.532 4.853 4.320 0.001 0.000 0.257 344 A C -0.051 177.510 177.584 -0.038 0.000 1.087 344 A CA -0.059 51.955 52.037 -0.038 0.000 0.798 344 A CB 0.022 18.995 19.000 -0.045 0.000 1.033 344 A HN 0.521 nan 8.150 nan 0.000 0.488 345 K N 0.927 121.316 120.400 -0.019 0.000 2.316 345 K HA 0.763 5.084 4.320 0.001 0.000 0.251 345 K C -0.065 176.537 176.600 0.004 0.000 0.934 345 K CA 0.029 56.312 56.287 -0.006 0.000 0.802 345 K CB 1.171 33.669 32.500 -0.002 0.000 1.171 345 K HN 0.838 nan 8.250 nan 0.000 0.426 346 A N 0.000 122.838 122.820 0.030 0.000 2.254 346 A HA 0.000 4.321 4.320 0.001 0.000 0.244 346 A CA 0.000 52.067 52.037 0.050 0.000 0.836 346 A CB 0.000 19.054 19.000 0.090 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486