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 2vh2_1_A DATA FIRST_RESID 57 DATA SEQUENCE PLSKLVVTGE RHYTTNDDIR QAILSLGAPG TFMTQDVNII QQQIERLPWI DATA SEQUENCE QQASVRKQWP DELKIHLVEY VPFARWNDLH MVDEQGRSFS VPSERVGKQK DATA SEQUENCE LPLLYGPEGS EQDVLEGYRA INKVLAANKY QLKMVAMSAR HSWQLALDND DATA SEQUENCE VRLELGRDDR MGRLQRFIEL YPMLQXQPDK RVSYVDLRYE TGAAIGWAPV DATA SEQUENCE FIG 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.333 177.300 0.055 0.000 1.155 57 P CA 0.000 63.126 63.100 0.043 0.000 0.800 57 P CB 0.000 31.726 31.700 0.043 0.000 0.726 58 L N 0.409 121.667 121.223 0.060 0.000 2.183 58 L HA 0.754 5.094 4.340 -0.000 0.000 0.253 58 L C 0.302 177.237 176.870 0.108 0.000 1.048 58 L CA -0.786 54.096 54.840 0.070 0.000 0.890 58 L CB 1.874 43.959 42.059 0.044 0.000 1.476 58 L HN 0.359 nan 8.230 nan 0.000 0.455 59 S N -0.379 115.390 115.700 0.114 0.000 2.621 59 S HA 0.527 4.997 4.470 -0.000 0.000 0.302 59 S C -0.854 173.807 174.600 0.102 0.000 1.093 59 S CA -0.940 57.374 58.200 0.190 0.000 1.017 59 S CB 1.887 65.246 63.200 0.265 0.000 1.077 59 S HN 0.238 nan 8.310 nan 0.000 0.517 60 K N 1.012 121.490 120.400 0.130 0.000 2.098 60 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 60 K C -1.113 175.510 176.600 0.039 0.000 0.999 60 K CA -0.568 55.761 56.287 0.070 0.000 0.924 60 K CB 0.502 33.044 32.500 0.070 0.000 1.028 60 K HN 0.350 nan 8.250 nan 0.000 0.466 61 L N 1.248 122.477 121.223 0.011 0.000 2.377 61 L HA 0.267 4.607 4.340 -0.000 0.000 0.270 61 L C -0.451 176.414 176.870 -0.007 0.000 0.991 61 L CA -0.577 54.254 54.840 -0.015 0.000 0.851 61 L CB 1.537 43.577 42.059 -0.031 0.000 1.218 61 L HN 0.139 nan 8.230 nan 0.000 0.420 62 V N 4.398 124.308 119.914 -0.006 0.000 2.313 62 V HA 0.238 4.358 4.120 -0.000 0.000 0.252 62 V C 0.263 176.353 176.094 -0.007 0.000 1.112 62 V CA -0.485 61.814 62.300 -0.001 0.000 0.984 62 V CB 0.768 32.594 31.823 0.005 0.000 1.157 62 V HN 0.449 nan 8.190 nan 0.000 0.493 63 V N 4.279 124.185 119.914 -0.013 0.000 2.465 63 V HA 0.650 4.769 4.120 -0.000 0.000 0.279 63 V C 0.469 176.542 176.094 -0.034 0.000 1.045 63 V CA -0.278 62.007 62.300 -0.025 0.000 0.938 63 V CB 1.504 33.309 31.823 -0.031 0.000 0.986 63 V HN 0.903 nan 8.190 nan 0.000 0.467 64 T N 0.890 115.407 114.554 -0.062 0.000 2.921 64 T HA 0.887 5.237 4.350 -0.000 0.000 0.297 64 T C -0.215 174.261 174.700 -0.374 0.000 1.013 64 T CA 0.021 62.063 62.100 -0.096 0.000 0.990 64 T CB 1.635 70.542 68.868 0.064 0.000 1.023 64 T HN 1.764 nan 8.240 nan 0.000 0.447 65 G N 1.543 110.179 108.800 -0.273 0.000 2.369 65 G HA2 0.208 4.168 3.960 -0.000 0.000 0.307 65 G HA3 0.208 4.168 3.960 -0.000 0.000 0.307 65 G C -1.370 173.452 174.900 -0.130 0.000 1.327 65 G CA -1.009 43.897 45.100 -0.323 0.000 0.963 65 G HN 0.776 nan 8.290 nan 0.000 0.590 66 E N 0.879 121.034 120.200 -0.075 0.000 1.852 66 E HA 0.159 4.509 4.350 -0.000 0.000 0.276 66 E C 0.281 176.898 176.600 0.028 0.000 1.163 66 E CA -0.216 56.176 56.400 -0.013 0.000 1.117 66 E CB 0.078 29.793 29.700 0.026 0.000 1.124 66 E HN 0.298 nan 8.360 nan 0.000 0.458 67 R N 1.384 121.887 120.500 0.006 0.000 2.606 67 R HA -0.013 4.327 4.340 -0.000 0.000 0.276 67 R C 0.784 177.105 176.300 0.035 0.000 1.416 67 R CA 0.256 56.388 56.100 0.052 0.000 1.064 67 R CB -0.200 30.113 30.300 0.022 0.000 1.117 67 R HN 0.504 nan 8.270 nan 0.000 0.543 68 H N 0.488 119.535 119.070 -0.038 0.000 2.476 68 H HA 0.044 4.600 4.556 0.000 0.000 0.292 68 H C 0.584 175.700 175.328 -0.353 0.000 1.019 68 H CA 0.821 56.720 56.048 -0.248 0.000 1.330 68 H CB 0.509 30.018 29.762 -0.422 0.000 1.451 68 H HN 0.541 nan 8.280 nan 0.000 0.535 69 Y N -0.630 119.802 120.300 0.220 0.000 2.483 69 Y HA 0.233 4.783 4.550 0.000 0.000 0.258 69 Y C 0.355 176.344 175.900 0.148 0.000 1.083 69 Y CA -0.055 58.048 58.100 0.006 0.000 1.283 69 Y CB 0.718 38.915 38.460 -0.440 0.000 1.178 69 Y HN -0.050 nan 8.280 nan 0.000 0.515 70 T N 1.603 116.454 114.554 0.496 0.000 2.728 70 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 70 T C 0.139 174.979 174.700 0.233 0.000 0.940 70 T CA -0.242 62.139 62.100 0.468 0.000 1.013 70 T CB 0.798 69.917 68.868 0.417 0.000 0.912 70 T HN -0.052 nan 8.240 nan 0.000 0.484 71 T N 3.515 118.194 114.554 0.208 0.000 2.882 71 T HA 0.135 4.485 4.350 -0.000 0.000 0.287 71 T C 1.712 176.466 174.700 0.089 0.000 0.992 71 T CA -0.803 61.367 62.100 0.117 0.000 1.076 71 T CB 0.859 69.789 68.868 0.103 0.000 0.961 71 T HN 0.713 nan 8.240 nan 0.000 0.490 72 N N 2.586 121.317 118.700 0.052 0.000 2.069 72 N HA -0.252 4.488 4.740 -0.000 0.000 0.196 72 N C 1.412 176.939 175.510 0.029 0.000 1.024 72 N CA 1.666 54.733 53.050 0.029 0.000 0.869 72 N CB -0.238 38.258 38.487 0.017 0.000 1.035 72 N HN 0.654 nan 8.380 nan 0.000 0.434 73 D N 0.254 120.677 120.400 0.039 0.000 2.219 73 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 73 D C 0.496 176.826 176.300 0.050 0.000 0.970 73 D CA 0.823 54.845 54.000 0.037 0.000 0.851 73 D CB -0.299 40.524 40.800 0.038 0.000 0.943 73 D HN 0.237 nan 8.370 nan 0.000 0.488 74 D N -0.382 120.067 120.400 0.082 0.000 2.309 74 D HA -0.064 4.576 4.640 -0.000 0.000 0.212 74 D C 1.834 178.163 176.300 0.048 0.000 0.968 74 D CA 0.571 54.638 54.000 0.112 0.000 0.882 74 D CB 0.173 41.104 40.800 0.219 0.000 0.918 74 D HN 0.420 nan 8.370 nan 0.000 0.503 75 I N -0.829 119.753 120.570 0.021 0.000 2.681 75 I HA 0.014 4.184 4.170 -0.000 0.000 0.247 75 I C 2.291 178.394 176.117 -0.023 0.000 1.091 75 I CA -0.089 61.199 61.300 -0.019 0.000 1.442 75 I CB -0.075 37.907 38.000 -0.031 0.000 1.219 75 I HN -0.233 nan 8.210 nan 0.000 0.451 76 R N 0.924 121.415 120.500 -0.015 0.000 2.154 76 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 76 R C 1.969 178.262 176.300 -0.011 0.000 1.155 76 R CA 1.505 57.595 56.100 -0.018 0.000 0.979 76 R CB -0.010 30.286 30.300 -0.007 0.000 0.869 76 R HN 0.324 nan 8.270 nan 0.000 0.452 77 Q N -1.176 118.625 119.800 0.001 0.000 2.444 77 Q HA 0.079 4.419 4.340 -0.000 0.000 0.206 77 Q C 1.223 177.222 176.000 -0.002 0.000 0.948 77 Q CA 0.929 56.735 55.803 0.006 0.000 0.946 77 Q CB 1.046 29.798 28.738 0.022 0.000 1.027 77 Q HN 0.460 nan 8.270 nan 0.000 0.513 78 A N -0.376 122.434 122.820 -0.017 0.000 2.085 78 A HA 0.047 4.367 4.320 -0.000 0.000 0.208 78 A C 1.874 179.434 177.584 -0.039 0.000 1.191 78 A CA 0.072 52.090 52.037 -0.031 0.000 0.799 78 A CB 0.044 19.012 19.000 -0.053 0.000 0.877 78 A HN 0.235 nan 8.150 nan 0.000 0.473 79 I N -0.586 119.957 120.570 -0.044 0.000 2.193 79 I HA -0.084 4.086 4.170 -0.000 0.000 0.240 79 I C 1.960 178.055 176.117 -0.037 0.000 1.084 79 I CA 0.930 62.198 61.300 -0.053 0.000 1.365 79 I CB -0.220 37.737 38.000 -0.071 0.000 1.064 79 I HN 0.234 nan 8.210 nan 0.000 0.410 80 L N 0.409 121.616 121.223 -0.027 0.000 2.351 80 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 80 L C 2.359 179.223 176.870 -0.010 0.000 1.127 80 L CA 1.516 56.347 54.840 -0.014 0.000 0.786 80 L CB -0.971 41.084 42.059 -0.007 0.000 0.914 80 L HN 0.214 nan 8.230 nan 0.000 0.443 81 S N -0.663 115.029 115.700 -0.013 0.000 2.528 81 S HA -0.002 4.468 4.470 -0.000 0.000 0.244 81 S C 0.500 175.095 174.600 -0.009 0.000 0.982 81 S CA 0.475 58.669 58.200 -0.009 0.000 0.953 81 S CB -0.236 62.956 63.200 -0.013 0.000 0.754 81 S HN 0.117 nan 8.310 nan 0.000 0.529 82 L N 1.232 122.449 121.223 -0.011 0.000 2.343 82 L HA 0.435 4.775 4.340 -0.000 0.000 0.278 82 L C 0.623 177.491 176.870 -0.004 0.000 0.996 82 L CA -0.203 54.632 54.840 -0.008 0.000 0.831 82 L CB 0.545 42.596 42.059 -0.013 0.000 1.232 82 L HN 0.009 nan 8.230 nan 0.000 0.413 83 G N 3.070 111.871 108.800 0.001 0.000 2.563 83 G HA2 0.416 4.376 3.960 -0.000 0.000 0.295 83 G HA3 0.416 4.376 3.960 -0.000 0.000 0.295 83 G C 0.109 175.014 174.900 0.008 0.000 0.874 83 G CA 0.178 45.281 45.100 0.005 0.000 1.642 83 G HN 0.782 nan 8.290 nan 0.000 0.483 84 A N 4.532 127.358 122.820 0.010 0.000 2.686 84 A HA 0.608 4.928 4.320 -0.000 0.000 0.299 84 A C -2.572 175.026 177.584 0.023 0.000 1.151 84 A CA -0.976 51.071 52.037 0.016 0.000 0.851 84 A CB 1.101 20.110 19.000 0.014 0.000 1.448 84 A HN 0.466 nan 8.150 nan 0.000 0.404 85 P HA 0.406 nan 4.420 nan 0.000 0.265 85 P C 0.838 178.171 177.300 0.055 0.000 1.187 85 P CA 1.787 64.909 63.100 0.036 0.000 0.766 85 P CB 0.692 32.412 31.700 0.033 0.000 0.820 86 G N 1.527 110.371 108.800 0.073 0.000 2.754 86 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 86 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 86 G C 0.861 175.847 174.900 0.143 0.000 1.121 86 G CA -0.035 45.136 45.100 0.119 0.000 0.954 86 G HN 0.460 nan 8.290 nan 0.000 0.511 87 T N 0.085 114.700 114.554 0.101 0.000 2.824 87 T HA -0.349 4.001 4.350 -0.000 0.000 0.259 87 T C 1.809 176.438 174.700 -0.119 0.000 1.024 87 T CA 2.426 64.510 62.100 -0.026 0.000 1.164 87 T CB -0.275 68.533 68.868 -0.100 0.000 0.836 87 T HN 0.507 nan 8.240 nan 0.000 0.485 88 F N 0.610 120.591 119.950 0.050 0.000 2.754 88 F HA 0.297 4.824 4.527 0.000 0.000 0.297 88 F C 2.187 178.059 175.800 0.119 0.000 1.122 88 F CA 0.185 58.230 58.000 0.075 0.000 1.400 88 F CB -0.691 38.398 39.000 0.148 0.000 1.117 88 F HN 0.198 nan 8.300 nan 0.000 0.587 89 M N -0.521 119.229 119.600 0.250 0.000 2.108 89 M HA -0.077 4.403 4.480 -0.000 0.000 0.261 89 M C 0.579 176.952 176.300 0.122 0.000 1.066 89 M CA 1.478 56.882 55.300 0.173 0.000 1.107 89 M CB -1.400 31.269 32.600 0.114 0.000 1.356 89 M HN -0.151 nan 8.290 nan 0.000 0.406 90 T N 2.219 116.815 114.554 0.071 0.000 2.834 90 T HA 0.177 4.527 4.350 -0.000 0.000 0.298 90 T C -0.212 174.504 174.700 0.027 0.000 0.966 90 T CA -0.483 61.636 62.100 0.032 0.000 1.141 90 T CB 0.904 69.768 68.868 -0.006 0.000 0.905 90 T HN 0.413 nan 8.240 nan 0.000 0.535 91 Q N 2.965 122.785 119.800 0.034 0.000 2.333 91 Q HA -0.054 4.286 4.340 -0.000 0.000 0.299 91 Q C 1.317 177.313 176.000 -0.007 0.000 1.067 91 Q CA 0.384 56.206 55.803 0.031 0.000 0.943 91 Q CB 0.500 29.255 28.738 0.028 0.000 1.233 91 Q HN 0.756 nan 8.270 nan 0.000 0.401 92 D N 2.943 123.334 120.400 -0.015 0.000 2.194 92 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 92 D C 1.163 177.439 176.300 -0.040 0.000 0.964 92 D CA 1.150 55.121 54.000 -0.048 0.000 0.846 92 D CB -0.145 40.616 40.800 -0.065 0.000 0.962 92 D HN 0.438 nan 8.370 nan 0.000 0.490 93 V N 0.747 120.648 119.914 -0.023 0.000 3.026 93 V HA -0.189 3.931 4.120 -0.000 0.000 0.265 93 V C 2.052 178.129 176.094 -0.028 0.000 1.121 93 V CA 1.613 63.898 62.300 -0.024 0.000 1.142 93 V CB -1.372 30.443 31.823 -0.013 0.000 0.730 93 V HN 0.149 nan 8.190 nan 0.000 0.503 94 N N 0.215 118.898 118.700 -0.028 0.000 2.333 94 N HA 0.023 4.763 4.740 -0.000 0.000 0.183 94 N C 1.667 177.150 175.510 -0.045 0.000 1.030 94 N CA 0.742 53.774 53.050 -0.030 0.000 0.867 94 N CB -0.020 38.454 38.487 -0.021 0.000 1.027 94 N HN 0.230 nan 8.380 nan 0.000 0.435 95 I N 1.513 122.049 120.570 -0.056 0.000 2.118 95 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 95 I C 2.030 178.103 176.117 -0.074 0.000 1.070 95 I CA 1.133 62.388 61.300 -0.074 0.000 1.327 95 I CB -1.218 36.723 38.000 -0.100 0.000 1.034 95 I HN 0.217 nan 8.210 nan 0.000 0.405 96 I N 0.499 121.027 120.570 -0.069 0.000 2.176 96 I HA -0.468 3.702 4.170 -0.000 0.000 0.219 96 I C 2.724 178.799 176.117 -0.070 0.000 0.989 96 I CA 2.155 63.413 61.300 -0.070 0.000 1.312 96 I CB -0.782 37.182 38.000 -0.059 0.000 1.024 96 I HN 0.295 nan 8.210 nan 0.000 0.381 97 Q N 0.320 120.086 119.800 -0.057 0.000 2.221 97 Q HA -0.405 3.935 4.340 -0.000 0.000 0.220 97 Q C 1.844 177.811 176.000 -0.056 0.000 1.057 97 Q CA 3.137 58.910 55.803 -0.050 0.000 0.949 97 Q CB -0.361 28.355 28.738 -0.037 0.000 1.077 97 Q HN 0.531 nan 8.270 nan 0.000 0.436 98 Q N -0.213 119.551 119.800 -0.059 0.000 1.813 98 Q HA -0.225 4.115 4.340 -0.000 0.000 0.261 98 Q C 2.085 178.032 176.000 -0.087 0.000 0.975 98 Q CA 2.085 57.851 55.803 -0.063 0.000 0.881 98 Q CB -0.562 28.140 28.738 -0.059 0.000 0.924 98 Q HN 0.565 nan 8.270 nan 0.000 0.425 99 Q N -0.422 119.318 119.800 -0.100 0.000 2.182 99 Q HA -0.232 4.108 4.340 -0.000 0.000 0.213 99 Q C 1.977 177.877 176.000 -0.167 0.000 1.000 99 Q CA 2.135 57.855 55.803 -0.137 0.000 0.889 99 Q CB -0.484 28.178 28.738 -0.127 0.000 0.932 99 Q HN 0.666 nan 8.270 nan 0.000 0.415 100 I N 0.955 121.445 120.570 -0.133 0.000 2.614 100 I HA -0.144 4.026 4.170 -0.000 0.000 0.258 100 I C 0.351 176.396 176.117 -0.120 0.000 1.189 100 I CA 0.697 61.916 61.300 -0.136 0.000 1.462 100 I CB -0.421 37.517 38.000 -0.103 0.000 1.092 100 I HN 0.346 nan 8.210 nan 0.000 0.442 101 E N 2.273 122.414 120.200 -0.099 0.000 2.311 101 E HA -0.125 4.225 4.350 -0.000 0.000 0.247 101 E C -0.030 176.517 176.600 -0.089 0.000 1.215 101 E CA -0.316 56.042 56.400 -0.070 0.000 0.957 101 E CB 0.063 29.728 29.700 -0.058 0.000 1.020 101 E HN 0.092 nan 8.360 nan 0.000 0.461 102 R N 3.204 123.672 120.500 -0.053 0.000 3.058 102 R HA -0.177 4.163 4.340 -0.000 0.000 0.231 102 R C 0.388 176.635 176.300 -0.087 0.000 0.791 102 R CA 0.561 56.648 56.100 -0.022 0.000 1.034 102 R CB -0.005 30.352 30.300 0.095 0.000 0.950 102 R HN 0.681 nan 8.270 nan 0.000 0.386 103 L N 5.879 126.953 121.223 -0.248 0.000 2.629 103 L HA 0.133 4.473 4.340 -0.000 0.000 0.230 103 L C -1.126 175.786 176.870 0.071 0.000 1.151 103 L CA -0.443 54.203 54.840 -0.324 0.000 0.924 103 L CB 0.011 41.485 42.059 -0.975 0.000 1.137 103 L HN 0.553 nan 8.230 nan 0.000 0.457 104 P HA -0.009 nan 4.420 nan 0.000 0.254 104 P C 0.446 177.929 177.300 0.306 0.000 1.620 104 P CA -0.215 62.976 63.100 0.151 0.000 1.050 104 P CB -0.416 31.356 31.700 0.120 0.000 1.539 105 W N -0.620 120.774 121.300 0.156 0.000 3.278 105 W HA 0.431 5.091 4.660 -0.000 0.000 0.308 105 W C -0.399 176.250 176.519 0.217 0.000 1.253 105 W CA -0.482 56.991 57.345 0.213 0.000 1.759 105 W CB -0.498 29.015 29.460 0.088 0.000 1.093 105 W HN -0.322 nan 8.180 nan 0.000 0.648 106 I N 2.519 122.951 120.570 -0.230 0.000 2.365 106 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 106 I C 1.804 177.672 176.117 -0.415 0.000 1.004 106 I CA -0.233 60.865 61.300 -0.336 0.000 1.311 106 I CB 1.544 39.299 38.000 -0.408 0.000 1.401 106 I HN 0.100 nan 8.210 nan 0.000 0.491 107 Q N 4.952 124.329 119.800 -0.705 0.000 1.984 107 Q HA 0.008 4.348 4.340 -0.000 0.000 0.196 107 Q C 0.003 175.760 176.000 -0.404 0.000 0.975 107 Q CA 1.341 56.597 55.803 -0.911 0.000 0.827 107 Q CB 0.402 28.576 28.738 -0.940 0.000 0.894 107 Q HN 0.791 nan 8.270 nan 0.000 0.438 108 Q N -1.143 118.487 119.800 -0.283 0.000 2.353 108 Q HA 0.715 5.055 4.340 -0.000 0.000 0.275 108 Q C -1.898 174.029 176.000 -0.122 0.000 1.029 108 Q CA -0.674 55.029 55.803 -0.167 0.000 0.848 108 Q CB 1.984 30.645 28.738 -0.129 0.000 1.390 108 Q HN 0.133 nan 8.270 nan 0.000 0.401 109 A N 1.528 124.293 122.820 -0.091 0.000 2.479 109 A HA 0.893 5.213 4.320 -0.000 0.000 0.296 109 A C -1.056 176.511 177.584 -0.028 0.000 1.121 109 A CA -0.718 51.290 52.037 -0.049 0.000 0.743 109 A CB 2.424 21.373 19.000 -0.086 0.000 1.323 109 A HN 0.620 nan 8.150 nan 0.000 0.415 110 S N -0.323 115.384 115.700 0.011 0.000 2.557 110 S HA 0.633 5.103 4.470 -0.000 0.000 0.291 110 S C -0.870 173.716 174.600 -0.023 0.000 1.116 110 S CA -0.434 57.756 58.200 -0.017 0.000 0.992 110 S CB 1.526 64.705 63.200 -0.035 0.000 1.028 110 S HN 0.755 nan 8.310 nan 0.000 0.484 111 V N 3.870 123.754 119.914 -0.050 0.000 2.680 111 V HA 0.780 4.900 4.120 -0.000 0.000 0.309 111 V C -0.277 175.770 176.094 -0.077 0.000 1.052 111 V CA -1.014 61.245 62.300 -0.069 0.000 0.908 111 V CB 1.713 33.482 31.823 -0.091 0.000 1.001 111 V HN 0.964 nan 8.190 nan 0.000 0.431 112 R N 2.274 122.718 120.500 -0.094 0.000 2.561 112 R HA 0.599 4.939 4.340 -0.000 0.000 0.266 112 R C -1.535 174.669 176.300 -0.160 0.000 1.091 112 R CA -1.042 54.991 56.100 -0.112 0.000 0.927 112 R CB 2.040 32.290 30.300 -0.084 0.000 1.240 112 R HN 0.696 nan 8.270 nan 0.000 0.449 113 K N 2.587 122.831 120.400 -0.260 0.000 2.159 113 K HA 0.274 4.594 4.320 -0.000 0.000 0.266 113 K C -0.638 175.669 176.600 -0.488 0.000 0.975 113 K CA -1.022 55.064 56.287 -0.335 0.000 0.865 113 K CB 1.679 33.921 32.500 -0.430 0.000 1.087 113 K HN 0.425 nan 8.250 nan 0.000 0.446 114 Q N 2.262 121.901 119.800 -0.268 0.000 2.296 114 Q HA 0.063 4.403 4.340 -0.000 0.000 0.257 114 Q C 0.009 175.847 176.000 -0.271 0.000 0.942 114 Q CA -0.038 55.636 55.803 -0.216 0.000 0.939 114 Q CB 0.913 29.613 28.738 -0.063 0.000 1.198 114 Q HN 0.796 nan 8.270 nan 0.000 0.429 115 W N 3.350 124.636 121.300 -0.025 0.000 2.392 115 W HA -0.114 4.546 4.660 -0.000 0.000 0.279 115 W C -0.529 175.879 176.519 -0.184 0.000 1.225 115 W CA 0.291 57.562 57.345 -0.124 0.000 1.233 115 W CB -1.104 28.306 29.460 -0.083 0.000 1.122 115 W HN 0.697 nan 8.180 nan 0.000 0.561 116 P HA -0.278 nan 4.420 nan 0.000 0.216 116 P C 0.971 178.229 177.300 -0.070 0.000 1.167 116 P CA 2.588 65.698 63.100 0.016 0.000 0.933 116 P CB 0.036 31.744 31.700 0.013 0.000 0.793 117 D N -3.589 116.730 120.400 -0.134 0.000 3.531 117 D HA -0.038 4.602 4.640 -0.000 0.000 0.443 117 D C -0.603 175.742 176.300 0.074 0.000 0.722 117 D CA 0.048 53.907 54.000 -0.235 0.000 0.931 117 D CB -0.182 40.572 40.800 -0.077 0.000 1.666 117 D HN 0.370 nan 8.370 nan 0.000 0.244 118 E N 1.135 121.422 120.200 0.145 0.000 2.191 118 E HA 0.509 4.859 4.350 -0.000 0.000 0.274 118 E C -0.612 176.166 176.600 0.296 0.000 0.948 118 E CA -0.901 55.656 56.400 0.260 0.000 0.802 118 E CB 2.573 32.332 29.700 0.099 0.000 1.137 118 E HN 0.065 nan 8.360 nan 0.000 0.397 119 L N 3.013 124.324 121.223 0.146 0.000 2.264 119 L HA 0.247 4.587 4.340 -0.000 0.000 0.287 119 L C -0.419 176.411 176.870 -0.067 0.000 1.039 119 L CA -0.992 53.803 54.840 -0.076 0.000 0.829 119 L CB 0.770 42.627 42.059 -0.337 0.000 1.211 119 L HN 0.520 nan 8.230 nan 0.000 0.427 120 K N 5.364 125.728 120.400 -0.060 0.000 2.220 120 K HA 0.295 4.615 4.320 -0.000 0.000 0.283 120 K C -0.910 175.667 176.600 -0.038 0.000 1.098 120 K CA -0.057 56.206 56.287 -0.039 0.000 0.928 120 K CB -0.118 32.362 32.500 -0.033 0.000 1.214 120 K HN 0.343 nan 8.250 nan 0.000 0.442 121 I N 4.627 125.179 120.570 -0.031 0.000 2.336 121 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 121 I C -0.178 175.957 176.117 0.031 0.000 0.991 121 I CA -0.454 60.834 61.300 -0.021 0.000 1.227 121 I CB 1.220 39.188 38.000 -0.053 0.000 1.366 121 I HN 0.530 nan 8.210 nan 0.000 0.466 122 H N 7.576 126.609 119.070 -0.062 0.000 2.646 122 H HA 0.636 5.192 4.556 -0.000 0.000 0.328 122 H C -1.738 173.553 175.328 -0.061 0.000 0.998 122 H CA -0.858 55.158 56.048 -0.052 0.000 1.225 122 H CB 1.214 30.948 29.762 -0.048 0.000 1.457 122 H HN 0.444 nan 8.280 nan 0.000 0.505 123 L N 3.566 124.632 121.223 -0.261 0.000 2.341 123 L HA 0.655 4.995 4.340 -0.000 0.000 0.267 123 L C -0.466 176.256 176.870 -0.247 0.000 1.009 123 L CA -1.403 53.337 54.840 -0.166 0.000 0.819 123 L CB 1.385 43.367 42.059 -0.129 0.000 1.323 123 L HN 0.266 nan 8.230 nan 0.000 0.425 124 V N -1.727 118.108 119.914 -0.132 0.000 2.398 124 V HA 0.581 4.701 4.120 -0.000 0.000 0.282 124 V C 0.022 176.041 176.094 -0.125 0.000 1.014 124 V CA -0.517 61.719 62.300 -0.106 0.000 0.838 124 V CB 0.373 32.165 31.823 -0.053 0.000 1.018 124 V HN 0.884 nan 8.190 nan 0.000 0.432 125 E N 2.777 122.961 120.200 -0.027 0.000 2.563 125 E HA 0.224 4.574 4.350 -0.000 0.000 0.260 125 E C -1.012 175.549 176.600 -0.065 0.000 1.391 125 E CA -0.044 56.390 56.400 0.057 0.000 1.079 125 E CB 0.614 30.526 29.700 0.355 0.000 0.984 125 E HN 0.769 nan 8.360 nan 0.000 0.563 126 Y N -0.236 119.986 120.300 -0.130 0.000 2.320 126 Y HA 0.240 4.790 4.550 0.000 0.000 0.324 126 Y C 0.031 175.789 175.900 -0.237 0.000 1.190 126 Y CA -0.598 57.239 58.100 -0.439 0.000 1.215 126 Y CB 1.519 39.191 38.460 -1.313 0.000 1.221 126 Y HN 0.134 nan 8.280 nan 0.000 0.486 127 V N 7.342 127.294 119.914 0.063 0.000 2.334 127 V HA 0.354 4.474 4.120 -0.000 0.000 0.267 127 V C -2.249 174.028 176.094 0.305 0.000 1.040 127 V CA -2.518 59.883 62.300 0.168 0.000 0.866 127 V CB 0.580 32.475 31.823 0.119 0.000 1.019 127 V HN 0.555 nan 8.190 nan 0.000 0.468 128 P HA 0.093 nan 4.420 nan 0.000 0.271 128 P C -0.396 177.123 177.300 0.364 0.000 1.216 128 P CA 0.212 63.595 63.100 0.472 0.000 0.771 128 P CB 1.000 32.902 31.700 0.338 0.000 0.864 129 F N 2.054 122.093 119.950 0.147 0.000 2.880 129 F HA 0.550 5.077 4.527 -0.000 0.000 0.346 129 F C -0.277 175.580 175.800 0.094 0.000 1.054 129 F CA 0.134 58.190 58.000 0.093 0.000 1.151 129 F CB 0.873 39.909 39.000 0.061 0.000 1.066 129 F HN 0.522 nan 8.300 nan 0.000 0.566 130 A N 0.905 123.741 122.820 0.026 0.000 2.581 130 A HA 0.523 4.843 4.320 -0.000 0.000 0.294 130 A C -1.312 176.279 177.584 0.012 0.000 1.035 130 A CA -0.865 51.155 52.037 -0.028 0.000 0.684 130 A CB 0.867 19.884 19.000 0.028 0.000 1.282 130 A HN 0.077 nan 8.150 nan 0.000 0.417 131 R N 0.818 121.307 120.500 -0.019 0.000 2.410 131 R HA 0.198 4.538 4.340 -0.000 0.000 0.288 131 R C 0.463 176.779 176.300 0.028 0.000 1.051 131 R CA -0.441 55.629 56.100 -0.049 0.000 1.021 131 R CB 1.094 31.317 30.300 -0.129 0.000 1.032 131 R HN 0.940 nan 8.270 nan 0.000 0.481 132 W N 3.513 124.692 121.300 -0.202 0.000 2.480 132 W HA -0.069 4.591 4.660 0.000 0.000 0.299 132 W C 0.261 176.604 176.519 -0.294 0.000 1.187 132 W CA 0.699 57.940 57.345 -0.174 0.000 1.347 132 W CB 0.419 29.844 29.460 -0.059 0.000 1.121 132 W HN 0.582 nan 8.180 nan 0.000 0.533 133 N N -1.400 117.074 118.700 -0.375 0.000 3.342 133 N HA 0.017 4.757 4.740 -0.000 0.000 0.211 133 N C 0.192 175.440 175.510 -0.437 0.000 1.380 133 N CA 0.490 53.213 53.050 -0.545 0.000 1.192 133 N CB -0.043 38.204 38.487 -0.399 0.000 1.060 133 N HN -0.126 nan 8.380 nan 0.000 0.743 134 D N -0.616 119.675 120.400 -0.181 0.000 2.249 134 D HA 0.258 4.898 4.640 -0.000 0.000 0.371 134 D C 0.481 176.757 176.300 -0.040 0.000 1.055 134 D CA 0.133 54.078 54.000 -0.093 0.000 0.897 134 D CB 1.640 42.436 40.800 -0.007 0.000 1.466 134 D HN 0.037 nan 8.370 nan 0.000 0.516 135 L N 0.682 121.906 121.223 0.001 0.000 3.122 135 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 135 L C -0.058 176.926 176.870 0.190 0.000 1.222 135 L CA 0.103 54.981 54.840 0.064 0.000 1.028 135 L CB 0.485 42.588 42.059 0.073 0.000 1.386 135 L HN -0.108 nan 8.230 nan 0.000 0.578 136 H N -0.562 118.454 119.070 -0.089 0.000 2.995 136 H HA 0.760 5.316 4.556 0.000 0.000 0.305 136 H C -0.745 174.447 175.328 -0.226 0.000 1.510 136 H CA -0.486 55.497 56.048 -0.107 0.000 1.376 136 H CB 1.858 31.667 29.762 0.078 0.000 1.918 136 H HN -0.165 nan 8.280 nan 0.000 0.709 137 M N 0.394 119.799 119.600 -0.325 0.000 2.605 137 M HA 0.384 4.864 4.480 -0.000 0.000 0.281 137 M C -1.856 174.061 176.300 -0.639 0.000 1.166 137 M CA -0.511 54.459 55.300 -0.550 0.000 0.875 137 M CB 2.554 34.617 32.600 -0.894 0.000 1.732 137 M HN 0.320 nan 8.290 nan 0.000 0.504 138 V N 1.377 121.135 119.914 -0.261 0.000 3.130 138 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 138 V C -1.988 174.278 176.094 0.287 0.000 1.158 138 V CA -0.308 61.993 62.300 0.001 0.000 1.029 138 V CB 2.571 34.362 31.823 -0.053 0.000 1.057 138 V HN 0.976 nan 8.190 nan 0.000 0.436 139 D N 1.026 121.612 120.400 0.309 0.000 2.423 139 D HA 0.372 5.012 4.640 -0.000 0.000 0.235 139 D C 0.630 176.993 176.300 0.105 0.000 1.011 139 D CA -0.571 53.607 54.000 0.296 0.000 0.963 139 D CB 1.172 42.122 40.800 0.250 0.000 1.349 139 D HN 0.514 nan 8.370 nan 0.000 0.508 140 E N -0.373 119.732 120.200 -0.159 0.000 2.197 140 E HA -0.321 4.029 4.350 -0.000 0.000 0.205 140 E C 1.433 177.892 176.600 -0.235 0.000 1.029 140 E CA 1.788 57.855 56.400 -0.554 0.000 0.828 140 E CB -0.040 29.270 29.700 -0.651 0.000 0.737 140 E HN 0.454 nan 8.360 nan 0.000 0.464 141 Q N -1.152 118.586 119.800 -0.104 0.000 2.079 141 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 141 Q C 1.566 177.549 176.000 -0.028 0.000 0.974 141 Q CA 1.629 57.401 55.803 -0.053 0.000 0.840 141 Q CB 0.087 28.821 28.738 -0.007 0.000 0.898 141 Q HN 0.471 nan 8.270 nan 0.000 0.430 142 G N -0.892 107.908 108.800 0.000 0.000 2.164 142 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.154 142 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.154 142 G C -0.350 174.523 174.900 -0.045 0.000 1.014 142 G CA -0.467 44.621 45.100 -0.020 0.000 0.683 142 G HN 0.125 nan 8.290 nan 0.000 0.500 143 R N 1.158 121.663 120.500 0.009 0.000 2.410 143 R HA 0.564 4.904 4.340 -0.000 0.000 0.288 143 R C 0.678 176.950 176.300 -0.047 0.000 1.051 143 R CA 0.372 56.464 56.100 -0.013 0.000 1.021 143 R CB 1.046 31.397 30.300 0.085 0.000 1.032 143 R HN 0.394 nan 8.270 nan 0.000 0.481 144 S N 2.688 118.315 115.700 -0.122 0.000 2.554 144 S HA 0.666 5.136 4.470 -0.000 0.000 0.278 144 S C -0.409 174.118 174.600 -0.121 0.000 1.242 144 S CA -0.715 57.383 58.200 -0.171 0.000 1.051 144 S CB 0.530 63.610 63.200 -0.200 0.000 0.986 144 S HN 0.520 nan 8.310 nan 0.000 0.502 145 F N -1.301 118.382 119.950 -0.445 0.000 2.773 145 F HA 0.812 5.339 4.527 0.000 0.000 0.314 145 F C -0.459 175.109 175.800 -0.387 0.000 1.160 145 F CA -0.850 56.884 58.000 -0.442 0.000 0.920 145 F CB 0.574 39.196 39.000 -0.629 0.000 1.323 145 F HN 0.730 nan 8.300 nan 0.000 0.457 146 S N 0.607 116.183 115.700 -0.207 0.000 2.921 146 S HA 0.957 5.427 4.470 -0.000 0.000 0.315 146 S C -0.903 173.627 174.600 -0.116 0.000 1.087 146 S CA -0.382 57.636 58.200 -0.303 0.000 0.877 146 S CB 1.528 64.567 63.200 -0.269 0.000 1.340 146 S HN 2.308 nan 8.310 nan 0.000 0.622 147 V N 0.539 120.352 119.914 -0.169 0.000 2.782 147 V HA 0.390 4.510 4.120 -0.000 0.000 0.249 147 V C -3.223 172.752 176.094 -0.197 0.000 1.793 147 V CA -1.214 60.923 62.300 -0.273 0.000 0.874 147 V CB 0.833 32.321 31.823 -0.557 0.000 1.347 147 V HN 0.941 nan 8.190 nan 0.000 0.465 148 P HA 0.267 nan 4.420 nan 0.000 0.266 148 P C 0.329 177.580 177.300 -0.080 0.000 1.195 148 P CA 0.147 63.195 63.100 -0.087 0.000 0.768 148 P CB 0.564 32.229 31.700 -0.058 0.000 0.838 149 S N 0.634 116.306 115.700 -0.047 0.000 3.054 149 S HA -0.029 4.441 4.470 -0.000 0.000 0.243 149 S C 0.655 175.242 174.600 -0.022 0.000 1.013 149 S CA 0.231 58.411 58.200 -0.034 0.000 1.119 149 S CB -0.782 62.405 63.200 -0.020 0.000 0.838 149 S HN 0.496 nan 8.310 nan 0.000 0.505 150 E N 1.565 121.749 120.200 -0.027 0.000 4.416 150 E HA 0.233 4.583 4.350 -0.000 0.000 0.416 150 E C 0.385 176.985 176.600 0.000 0.000 1.099 150 E CA -0.759 55.634 56.400 -0.012 0.000 2.560 150 E CB 0.260 29.952 29.700 -0.013 0.000 1.873 150 E HN 0.056 nan 8.360 nan 0.000 0.726 151 R N 1.581 122.087 120.500 0.009 0.000 3.710 151 R HA 0.047 4.387 4.340 -0.000 0.000 0.201 151 R C 0.358 176.681 176.300 0.040 0.000 1.641 151 R CA 0.260 56.372 56.100 0.019 0.000 1.390 151 R CB -0.452 29.857 30.300 0.015 0.000 1.341 151 R HN 0.343 nan 8.270 nan 0.000 0.728 152 V N -2.423 117.523 119.914 0.054 0.000 3.570 152 V HA 0.314 4.434 4.120 -0.000 0.000 0.193 152 V C 1.020 177.179 176.094 0.108 0.000 1.386 152 V CA 0.384 62.756 62.300 0.120 0.000 1.285 152 V CB -0.651 31.279 31.823 0.179 0.000 1.237 152 V HN 0.318 nan 8.190 nan 0.000 0.553 153 G N 2.210 111.046 108.800 0.059 0.000 2.404 153 G HA2 0.417 4.377 3.960 -0.000 0.000 0.289 153 G HA3 0.417 4.377 3.960 -0.000 0.000 0.289 153 G C -0.194 174.724 174.900 0.031 0.000 1.074 153 G CA 0.570 45.692 45.100 0.037 0.000 1.210 153 G HN 0.565 nan 8.290 nan 0.000 0.434 154 K N 1.285 121.708 120.400 0.038 0.000 2.956 154 K HA 0.290 4.610 4.320 -0.000 0.000 0.239 154 K C -0.750 175.870 176.600 0.033 0.000 1.253 154 K CA -0.491 55.814 56.287 0.031 0.000 0.963 154 K CB 0.209 32.729 32.500 0.033 0.000 1.297 154 K HN 0.692 nan 8.250 nan 0.000 0.566 155 Q N 1.923 121.739 119.800 0.026 0.000 2.776 155 Q HA 0.228 4.567 4.340 -0.000 0.000 0.248 155 Q C -1.366 174.645 176.000 0.019 0.000 0.990 155 Q CA -0.811 55.008 55.803 0.027 0.000 0.953 155 Q CB 0.741 29.501 28.738 0.036 0.000 1.801 155 Q HN 0.100 nan 8.270 nan 0.000 0.448 156 K N 2.699 123.110 120.400 0.019 0.000 2.351 156 K HA 0.251 4.571 4.320 -0.000 0.000 0.287 156 K C -0.803 175.800 176.600 0.004 0.000 1.068 156 K CA 0.195 56.489 56.287 0.012 0.000 0.998 156 K CB 0.206 32.716 32.500 0.017 0.000 0.968 156 K HN 0.469 nan 8.250 nan 0.000 0.464 157 L N 5.641 126.860 121.223 -0.008 0.000 2.406 157 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 157 L C -2.508 174.338 176.870 -0.039 0.000 0.980 157 L CA -2.172 52.651 54.840 -0.028 0.000 0.831 157 L CB 1.922 43.968 42.059 -0.021 0.000 1.253 157 L HN 0.400 nan 8.230 nan 0.000 0.406 158 P HA 0.005 nan 4.420 nan 0.000 0.263 158 P C -1.016 176.262 177.300 -0.037 0.000 1.162 158 P CA 0.301 63.380 63.100 -0.036 0.000 0.758 158 P CB 0.382 32.113 31.700 0.052 0.000 0.773 159 L N 4.619 125.815 121.223 -0.045 0.000 2.282 159 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 159 L C -0.294 176.557 176.870 -0.033 0.000 1.033 159 L CA 0.025 54.824 54.840 -0.069 0.000 0.807 159 L CB 0.874 42.935 42.059 0.003 0.000 1.209 159 L HN 0.175 nan 8.230 nan 0.000 0.423 160 L N 4.504 125.682 121.223 -0.075 0.000 2.381 160 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 160 L C -0.721 176.059 176.870 -0.150 0.000 0.988 160 L CA -0.239 54.642 54.840 0.067 0.000 0.824 160 L CB 1.306 43.535 42.059 0.282 0.000 1.263 160 L HN 0.309 nan 8.230 nan 0.000 0.410 161 Y N 0.989 121.194 120.300 -0.158 0.000 2.650 161 Y HA 0.945 5.495 4.550 0.000 0.000 0.331 161 Y C 0.852 176.435 175.900 -0.529 0.000 1.082 161 Y CA -0.624 57.234 58.100 -0.403 0.000 1.171 161 Y CB 2.244 40.530 38.460 -0.290 0.000 1.326 161 Y HN 0.633 nan 8.280 nan 0.000 0.513 162 G N -0.023 108.488 108.800 -0.483 0.000 2.341 162 G HA2 0.328 4.288 3.960 -0.000 0.000 0.293 162 G HA3 0.328 4.288 3.960 -0.000 0.000 0.293 162 G C -3.234 171.425 174.900 -0.401 0.000 1.298 162 G CA -1.110 43.735 45.100 -0.426 0.000 0.868 162 G HN 0.402 nan 8.290 nan 0.000 0.540 163 P HA 0.334 nan 4.420 nan 0.000 0.279 163 P C -0.574 176.729 177.300 0.005 0.000 1.282 163 P CA -0.341 62.694 63.100 -0.109 0.000 0.788 163 P CB 1.150 32.812 31.700 -0.063 0.000 1.139 164 E N -0.716 119.508 120.200 0.039 0.000 2.316 164 E HA 0.338 4.688 4.350 -0.000 0.000 0.275 164 E C 0.428 177.128 176.600 0.167 0.000 1.029 164 E CA 0.022 56.501 56.400 0.132 0.000 0.871 164 E CB -0.381 29.359 29.700 0.067 0.000 1.022 164 E HN 0.779 nan 8.360 nan 0.000 0.418 165 G N 3.211 112.148 108.800 0.229 0.000 2.248 165 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.263 165 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.263 165 G C 0.230 175.230 174.900 0.166 0.000 1.082 165 G CA 0.503 45.695 45.100 0.154 0.000 0.863 165 G HN 0.697 nan 8.290 nan 0.000 0.495 166 S N -2.354 113.504 115.700 0.264 0.000 3.053 166 S HA 0.303 4.773 4.470 -0.000 0.000 0.255 166 S C 1.065 175.818 174.600 0.256 0.000 0.976 166 S CA 0.706 59.057 58.200 0.251 0.000 1.159 166 S CB 0.391 63.754 63.200 0.271 0.000 1.110 166 S HN 0.390 nan 8.310 nan 0.000 0.633 167 E N 2.533 122.715 120.200 -0.029 0.000 2.086 167 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 167 E C 1.960 178.425 176.600 -0.225 0.000 1.027 167 E CA 2.386 58.388 56.400 -0.663 0.000 0.830 167 E CB -0.297 28.910 29.700 -0.822 0.000 0.751 167 E HN 0.673 nan 8.360 nan 0.000 0.456 168 Q N 0.181 119.931 119.800 -0.083 0.000 2.096 168 Q HA -0.136 4.204 4.340 -0.000 0.000 0.197 168 Q C 1.866 177.919 176.000 0.089 0.000 0.964 168 Q CA 0.898 56.701 55.803 -0.001 0.000 0.838 168 Q CB 0.009 28.744 28.738 -0.005 0.000 0.906 168 Q HN 0.310 nan 8.270 nan 0.000 0.444 169 D N 0.414 120.885 120.400 0.119 0.000 2.133 169 D HA -0.172 4.468 4.640 -0.000 0.000 0.192 169 D C 1.977 178.451 176.300 0.290 0.000 1.001 169 D CA 1.375 55.477 54.000 0.170 0.000 0.844 169 D CB 0.096 40.989 40.800 0.155 0.000 0.944 169 D HN 0.067 nan 8.370 nan 0.000 0.447 170 V N 0.996 121.119 119.914 0.348 0.000 2.270 170 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 170 V C 2.531 178.871 176.094 0.411 0.000 1.043 170 V CA 0.968 63.560 62.300 0.487 0.000 1.014 170 V CB -0.505 31.664 31.823 0.577 0.000 0.645 170 V HN 0.121 nan 8.190 nan 0.000 0.447 171 L N 0.183 121.586 121.223 0.300 0.000 2.043 171 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 171 L C 2.515 179.502 176.870 0.195 0.000 1.075 171 L CA 1.915 56.907 54.840 0.253 0.000 0.752 171 L CB -0.917 41.231 42.059 0.149 0.000 0.891 171 L HN 0.309 nan 8.230 nan 0.000 0.432 172 E N -0.243 120.047 120.200 0.149 0.000 2.086 172 E HA -0.257 4.093 4.350 -0.000 0.000 0.205 172 E C 1.917 178.572 176.600 0.092 0.000 1.027 172 E CA 1.563 58.020 56.400 0.096 0.000 0.830 172 E CB -0.719 29.034 29.700 0.088 0.000 0.751 172 E HN 0.656 nan 8.360 nan 0.000 0.456 173 G N 0.098 108.973 108.800 0.125 0.000 2.575 173 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.215 173 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.215 173 G C 1.537 176.520 174.900 0.139 0.000 1.262 173 G CA 0.990 46.103 45.100 0.023 0.000 0.807 173 G HN 0.460 nan 8.290 nan 0.000 0.567 174 Y N 1.555 121.906 120.300 0.085 0.000 2.029 174 Y HA -0.393 4.157 4.550 -0.000 0.000 0.269 174 Y C 3.044 179.006 175.900 0.103 0.000 1.201 174 Y CA 2.430 60.591 58.100 0.102 0.000 1.115 174 Y CB -0.198 38.355 38.460 0.155 0.000 0.945 174 Y HN 0.225 nan 8.280 nan 0.000 0.497 175 R N 0.645 121.217 120.500 0.121 0.000 2.133 175 R HA -0.282 4.058 4.340 -0.000 0.000 0.245 175 R C 2.230 178.561 176.300 0.051 0.000 1.137 175 R CA 2.049 58.144 56.100 -0.008 0.000 0.947 175 R CB -0.700 29.593 30.300 -0.012 0.000 0.865 175 R HN 0.491 nan 8.270 nan 0.000 0.437 176 A N -0.160 122.697 122.820 0.061 0.000 2.016 176 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 176 A C 2.029 179.646 177.584 0.055 0.000 1.162 176 A CA 0.952 53.012 52.037 0.038 0.000 0.662 176 A CB -0.121 18.883 19.000 0.006 0.000 0.812 176 A HN 0.371 nan 8.150 nan 0.000 0.450 177 I N -0.433 120.194 120.570 0.094 0.000 2.480 177 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 177 I C 2.175 178.384 176.117 0.153 0.000 1.124 177 I CA 0.881 62.234 61.300 0.090 0.000 1.444 177 I CB -0.296 37.736 38.000 0.055 0.000 1.098 177 I HN 0.311 nan 8.210 nan 0.000 0.428 178 N N 1.431 120.299 118.700 0.280 0.000 2.037 178 N HA -0.263 4.477 4.740 -0.000 0.000 0.196 178 N C 1.784 177.398 175.510 0.173 0.000 1.034 178 N CA 1.679 54.920 53.050 0.318 0.000 0.861 178 N CB -0.046 38.690 38.487 0.414 0.000 1.039 178 N HN 0.088 nan 8.380 nan 0.000 0.427 179 K N -0.171 120.302 120.400 0.121 0.000 2.097 179 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 179 K C 2.008 178.648 176.600 0.066 0.000 1.052 179 K CA 1.772 58.104 56.287 0.075 0.000 0.932 179 K CB -0.898 31.631 32.500 0.049 0.000 0.716 179 K HN 0.175 nan 8.250 nan 0.000 0.455 180 V N 1.686 121.643 119.914 0.072 0.000 2.261 180 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 180 V C 2.426 178.569 176.094 0.081 0.000 1.047 180 V CA 1.706 64.047 62.300 0.068 0.000 1.015 180 V CB -0.545 31.324 31.823 0.076 0.000 0.642 180 V HN 0.223 nan 8.190 nan 0.000 0.446 181 L N 0.235 121.531 121.223 0.121 0.000 2.291 181 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 181 L C 2.582 179.506 176.870 0.090 0.000 1.120 181 L CA 1.081 56.018 54.840 0.162 0.000 0.799 181 L CB -0.707 41.468 42.059 0.193 0.000 0.925 181 L HN 0.334 nan 8.230 nan 0.000 0.446 182 A N 0.153 123.019 122.820 0.077 0.000 2.016 182 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 182 A C 2.582 180.163 177.584 -0.005 0.000 1.162 182 A CA 1.187 53.254 52.037 0.050 0.000 0.662 182 A CB -0.425 18.620 19.000 0.075 0.000 0.812 182 A HN 0.338 nan 8.150 nan 0.000 0.450 183 A N 0.508 123.320 122.820 -0.014 0.000 1.873 183 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 183 A C 1.188 178.700 177.584 -0.120 0.000 1.193 183 A CA 1.720 53.729 52.037 -0.048 0.000 0.629 183 A CB -0.573 18.406 19.000 -0.035 0.000 0.826 183 A HN 0.631 nan 8.150 nan 0.000 0.447 184 N N -1.595 116.976 118.700 -0.215 0.000 2.538 184 N HA 0.348 5.088 4.740 -0.000 0.000 0.292 184 N C 0.080 175.331 175.510 -0.432 0.000 1.262 184 N CA -0.484 52.303 53.050 -0.439 0.000 0.976 184 N CB 0.349 38.337 38.487 -0.832 0.000 1.161 184 N HN 0.199 nan 8.380 nan 0.000 0.598 185 K N 0.912 120.985 120.400 -0.544 0.000 3.225 185 K HA 0.063 4.383 4.320 -0.000 0.000 0.282 185 K C -0.923 175.653 176.600 -0.040 0.000 1.060 185 K CA 0.125 56.268 56.287 -0.241 0.000 1.186 185 K CB -0.430 31.986 32.500 -0.140 0.000 1.214 185 K HN 0.429 nan 8.250 nan 0.000 0.428 186 Y N 0.733 121.011 120.300 -0.037 0.000 2.575 186 Y HA 0.242 4.792 4.550 0.000 0.000 0.326 186 Y C -0.447 175.461 175.900 0.014 0.000 0.979 186 Y CA -1.356 56.735 58.100 -0.016 0.000 1.286 186 Y CB 1.022 39.474 38.460 -0.014 0.000 1.093 186 Y HN 0.052 nan 8.280 nan 0.000 0.501 187 Q N 3.683 123.577 119.800 0.158 0.000 2.472 187 Q HA 0.235 4.575 4.340 -0.000 0.000 0.227 187 Q C 0.002 176.044 176.000 0.069 0.000 1.156 187 Q CA -0.314 55.549 55.803 0.099 0.000 0.924 187 Q CB 1.059 29.842 28.738 0.075 0.000 1.354 187 Q HN 0.681 nan 8.270 nan 0.000 0.525 188 L N 2.521 123.775 121.223 0.052 0.000 2.615 188 L HA -0.125 4.215 4.340 -0.000 0.000 0.284 188 L C 1.009 177.838 176.870 -0.068 0.000 1.237 188 L CA 0.734 55.556 54.840 -0.029 0.000 0.905 188 L CB 0.540 42.536 42.059 -0.105 0.000 1.149 188 L HN 0.607 nan 8.230 nan 0.000 0.499 189 K N 4.416 124.779 120.400 -0.061 0.000 2.334 189 K HA 0.137 4.457 4.320 -0.000 0.000 0.195 189 K C -0.101 176.460 176.600 -0.066 0.000 1.045 189 K CA 0.504 56.763 56.287 -0.047 0.000 1.004 189 K CB 0.361 32.851 32.500 -0.015 0.000 0.837 189 K HN 0.747 nan 8.250 nan 0.000 0.510 190 M N -2.089 117.455 119.600 -0.093 0.000 2.790 190 M HA 0.366 4.846 4.480 -0.000 0.000 0.272 190 M C -2.067 174.190 176.300 -0.071 0.000 1.168 190 M CA -0.846 54.420 55.300 -0.056 0.000 0.829 190 M CB 2.153 34.786 32.600 0.055 0.000 1.675 190 M HN -0.284 nan 8.290 nan 0.000 0.505 191 V N 1.156 121.076 119.914 0.010 0.000 2.737 191 V HA 0.937 5.057 4.120 -0.000 0.000 0.298 191 V C -1.120 175.077 176.094 0.171 0.000 1.163 191 V CA -0.138 62.206 62.300 0.074 0.000 0.925 191 V CB 1.417 33.275 31.823 0.058 0.000 1.037 191 V HN 1.308 nan 8.190 nan 0.000 0.433 192 A N 5.714 128.615 122.820 0.136 0.000 2.393 192 A HA 0.968 5.288 4.320 -0.000 0.000 0.306 192 A C -0.865 176.656 177.584 -0.105 0.000 1.050 192 A CA -0.571 51.492 52.037 0.044 0.000 0.724 192 A CB 2.056 21.029 19.000 -0.045 0.000 1.248 192 A HN 0.999 nan 8.150 nan 0.000 0.424 193 M N 2.805 122.219 119.600 -0.311 0.000 2.243 193 M HA 0.530 5.010 4.480 -0.000 0.000 0.324 193 M C -0.316 175.732 176.300 -0.420 0.000 1.031 193 M CA -0.248 54.636 55.300 -0.692 0.000 0.949 193 M CB 1.632 33.499 32.600 -1.221 0.000 1.615 193 M HN 0.742 nan 8.290 nan 0.000 0.430 194 S N 2.737 118.216 115.700 -0.368 0.000 2.681 194 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 194 S C 1.220 175.690 174.600 -0.217 0.000 1.209 194 S CA 0.276 58.329 58.200 -0.246 0.000 0.988 194 S CB 1.316 64.395 63.200 -0.201 0.000 1.006 194 S HN 0.888 nan 8.310 nan 0.000 0.558 195 A N 2.517 125.225 122.820 -0.185 0.000 1.863 195 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 195 A C 1.690 179.078 177.584 -0.326 0.000 1.233 195 A CA 2.045 53.965 52.037 -0.194 0.000 0.655 195 A CB -1.013 17.894 19.000 -0.156 0.000 0.839 195 A HN 0.853 nan 8.150 nan 0.000 0.454 196 R N -0.710 119.620 120.500 -0.283 0.000 2.386 196 R HA 0.084 4.424 4.340 -0.000 0.000 0.216 196 R C -0.496 175.633 176.300 -0.286 0.000 1.119 196 R CA 0.502 56.399 56.100 -0.339 0.000 1.158 196 R CB -0.612 29.583 30.300 -0.176 0.000 1.057 196 R HN 0.643 nan 8.270 nan 0.000 0.489 197 H N -1.617 117.353 119.070 -0.166 0.000 2.904 197 H HA -0.142 4.414 4.556 0.000 0.000 0.333 197 H C -0.775 174.390 175.328 -0.272 0.000 1.271 197 H CA 0.506 56.406 56.048 -0.247 0.000 1.183 197 H CB -2.026 27.723 29.762 -0.022 0.000 1.519 197 H HN 0.221 nan 8.280 nan 0.000 0.441 198 S N 0.676 116.216 115.700 -0.267 0.000 2.601 198 S HA 0.407 4.877 4.470 -0.000 0.000 0.312 198 S C 0.221 174.671 174.600 -0.251 0.000 1.107 198 S CA -0.816 57.289 58.200 -0.158 0.000 1.129 198 S CB 0.306 63.446 63.200 -0.100 0.000 0.982 198 S HN 0.347 nan 8.310 nan 0.000 0.469 199 W N 2.798 124.093 121.300 -0.009 0.000 1.924 199 W HA 0.599 5.259 4.660 -0.000 0.000 0.363 199 W C 0.733 177.211 176.519 -0.067 0.000 1.435 199 W CA -0.269 57.059 57.345 -0.029 0.000 1.497 199 W CB 0.211 29.660 29.460 -0.019 0.000 1.263 199 W HN 0.673 nan 8.180 nan 0.000 0.667 200 Q N 0.178 120.083 119.800 0.175 0.000 2.959 200 Q HA 0.506 4.846 4.340 -0.000 0.000 0.288 200 Q C -1.570 174.439 176.000 0.015 0.000 0.911 200 Q CA -0.612 55.206 55.803 0.025 0.000 0.800 200 Q CB 1.105 29.811 28.738 -0.053 0.000 1.645 200 Q HN 0.721 nan 8.270 nan 0.000 0.454 201 L N -2.075 119.118 121.223 -0.050 0.000 2.966 201 L HA 1.043 5.383 4.340 -0.000 0.000 0.290 201 L C -1.821 174.997 176.870 -0.087 0.000 0.933 201 L CA -0.678 54.126 54.840 -0.060 0.000 1.053 201 L CB 0.957 42.978 42.059 -0.062 0.000 1.631 201 L HN 0.878 nan 8.230 nan 0.000 0.350 202 A N 0.313 123.080 122.820 -0.087 0.000 2.594 202 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 202 A C -1.466 176.081 177.584 -0.061 0.000 1.056 202 A CA -0.497 51.495 52.037 -0.075 0.000 0.693 202 A CB 1.482 20.452 19.000 -0.050 0.000 1.278 202 A HN 0.553 nan 8.150 nan 0.000 0.408 203 L N 0.792 121.989 121.223 -0.043 0.000 2.874 203 L HA 0.391 4.731 4.340 -0.000 0.000 0.229 203 L C 1.899 178.781 176.870 0.020 0.000 1.200 203 L CA -0.032 54.803 54.840 -0.007 0.000 0.976 203 L CB 0.172 42.224 42.059 -0.011 0.000 1.887 203 L HN 1.099 nan 8.230 nan 0.000 0.543 204 D N 0.271 120.702 120.400 0.053 0.000 2.108 204 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 204 D C 0.641 176.970 176.300 0.048 0.000 0.995 204 D CA 1.214 55.249 54.000 0.059 0.000 0.834 204 D CB 0.129 40.982 40.800 0.087 0.000 0.967 204 D HN 0.526 nan 8.370 nan 0.000 0.446 205 N N 0.582 119.317 118.700 0.057 0.000 2.297 205 N HA -0.099 4.641 4.740 -0.000 0.000 0.232 205 N C 0.052 175.583 175.510 0.035 0.000 1.311 205 N CA 0.306 53.388 53.050 0.053 0.000 0.897 205 N CB 0.526 39.055 38.487 0.070 0.000 1.137 205 N HN -0.053 nan 8.380 nan 0.000 0.449 206 D N 0.175 120.594 120.400 0.031 0.000 2.346 206 D HA -0.043 4.597 4.640 -0.000 0.000 0.248 206 D C -0.245 176.064 176.300 0.015 0.000 1.173 206 D CA 0.132 54.143 54.000 0.018 0.000 0.878 206 D CB -0.296 40.516 40.800 0.019 0.000 0.919 206 D HN 0.246 nan 8.370 nan 0.000 0.513 207 V N 1.632 121.558 119.914 0.020 0.000 2.420 207 V HA -0.033 4.087 4.120 -0.000 0.000 0.274 207 V C 0.809 176.894 176.094 -0.015 0.000 1.003 207 V CA -0.194 62.116 62.300 0.017 0.000 1.092 207 V CB 0.069 31.917 31.823 0.043 0.000 1.002 207 V HN 0.099 nan 8.190 nan 0.000 0.473 208 R N 5.173 125.675 120.500 0.004 0.000 3.151 208 R HA 0.359 4.699 4.340 -0.000 0.000 0.283 208 R C -0.775 175.468 176.300 -0.095 0.000 1.140 208 R CA -0.221 55.857 56.100 -0.037 0.000 1.162 208 R CB 0.254 30.541 30.300 -0.022 0.000 1.121 208 R HN 0.650 nan 8.270 nan 0.000 0.552 209 L N 2.101 123.248 121.223 -0.127 0.000 3.630 209 L HA 0.117 4.457 4.340 -0.000 0.000 0.241 209 L C -1.606 175.173 176.870 -0.151 0.000 0.991 209 L CA -0.105 54.612 54.840 -0.205 0.000 1.324 209 L CB 1.245 43.101 42.059 -0.338 0.000 1.874 209 L HN 0.785 nan 8.230 nan 0.000 0.683 210 E N 3.890 124.009 120.200 -0.135 0.000 2.338 210 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 210 E C 0.380 176.930 176.600 -0.083 0.000 1.029 210 E CA -0.426 55.907 56.400 -0.111 0.000 0.872 210 E CB 2.219 31.830 29.700 -0.149 0.000 1.015 210 E HN 0.387 nan 8.360 nan 0.000 0.417 211 L N 1.318 122.535 121.223 -0.011 0.000 2.672 211 L HA 0.138 4.478 4.340 -0.000 0.000 0.236 211 L C 1.189 178.102 176.870 0.072 0.000 1.092 211 L CA 1.170 56.022 54.840 0.020 0.000 0.887 211 L CB -0.641 41.450 42.059 0.054 0.000 1.168 211 L HN 0.839 nan 8.230 nan 0.000 0.502 212 G N 1.856 110.708 108.800 0.088 0.000 2.596 212 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.258 212 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.258 212 G C 0.819 175.832 174.900 0.189 0.000 1.207 212 G CA 0.436 45.592 45.100 0.093 0.000 0.954 212 G HN 0.344 nan 8.290 nan 0.000 0.551 213 R N -1.038 119.573 120.500 0.185 0.000 3.071 213 R HA 0.362 4.702 4.340 -0.000 0.000 0.138 213 R C 1.439 177.863 176.300 0.208 0.000 0.826 213 R CA 0.833 57.068 56.100 0.224 0.000 1.659 213 R CB -0.235 30.139 30.300 0.122 0.000 1.678 213 R HN 0.505 nan 8.270 nan 0.000 0.514 214 D N 1.698 122.173 120.400 0.126 0.000 2.256 214 D HA -0.055 4.585 4.640 -0.000 0.000 0.279 214 D C -0.478 175.858 176.300 0.060 0.000 1.209 214 D CA 0.370 54.425 54.000 0.092 0.000 0.946 214 D CB -0.110 40.731 40.800 0.067 0.000 0.914 214 D HN 0.108 nan 8.370 nan 0.000 0.278 215 D N -0.317 120.105 120.400 0.038 0.000 2.349 215 D HA 0.033 4.673 4.640 -0.000 0.000 0.266 215 D C 0.704 176.997 176.300 -0.013 0.000 1.293 215 D CA 0.353 54.361 54.000 0.013 0.000 0.926 215 D CB 0.471 41.283 40.800 0.019 0.000 1.090 215 D HN 0.171 nan 8.370 nan 0.000 0.502 216 R N 3.756 124.221 120.500 -0.058 0.000 2.142 216 R HA 0.097 4.437 4.340 -0.000 0.000 0.204 216 R C 1.967 178.201 176.300 -0.109 0.000 1.059 216 R CA 0.011 56.035 56.100 -0.127 0.000 1.055 216 R CB -0.080 30.046 30.300 -0.290 0.000 0.976 216 R HN 0.552 nan 8.270 nan 0.000 0.483 217 M N 0.125 119.672 119.600 -0.088 0.000 2.064 217 M HA -0.027 4.453 4.480 -0.000 0.000 0.260 217 M C 1.947 178.235 176.300 -0.020 0.000 1.073 217 M CA 2.296 57.562 55.300 -0.057 0.000 1.124 217 M CB -0.454 32.119 32.600 -0.045 0.000 1.326 217 M HN 0.296 nan 8.290 nan 0.000 0.410 218 G N 0.200 108.995 108.800 -0.009 0.000 2.545 218 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 218 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 218 G C 1.506 176.418 174.900 0.021 0.000 1.218 218 G CA 1.300 46.406 45.100 0.010 0.000 0.787 218 G HN 0.559 nan 8.290 nan 0.000 0.571 219 R N -0.233 120.276 120.500 0.014 0.000 2.154 219 R HA -0.127 4.213 4.340 -0.000 0.000 0.248 219 R C 2.423 178.743 176.300 0.033 0.000 1.155 219 R CA 1.649 57.763 56.100 0.024 0.000 0.979 219 R CB -0.324 29.981 30.300 0.008 0.000 0.869 219 R HN 0.397 nan 8.270 nan 0.000 0.452 220 L N 0.824 122.056 121.223 0.015 0.000 2.095 220 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 220 L C 2.369 179.296 176.870 0.095 0.000 1.080 220 L CA 1.762 56.622 54.840 0.034 0.000 0.759 220 L CB -0.603 41.450 42.059 -0.010 0.000 0.914 220 L HN 0.251 nan 8.230 nan 0.000 0.439 221 Q N -0.295 119.548 119.800 0.071 0.000 2.181 221 Q HA -0.288 4.052 4.340 -0.000 0.000 0.205 221 Q C 2.333 178.396 176.000 0.105 0.000 0.980 221 Q CA 1.691 57.541 55.803 0.079 0.000 0.862 221 Q CB -0.133 28.635 28.738 0.050 0.000 0.905 221 Q HN 0.567 nan 8.270 nan 0.000 0.429 222 R N -0.323 120.244 120.500 0.112 0.000 2.127 222 R HA -0.239 4.101 4.340 -0.000 0.000 0.228 222 R C 2.048 178.458 176.300 0.184 0.000 1.125 222 R CA 1.963 58.140 56.100 0.128 0.000 0.904 222 R CB -0.825 29.549 30.300 0.123 0.000 0.831 222 R HN 0.331 nan 8.270 nan 0.000 0.431 223 F N 1.874 121.859 119.950 0.058 0.000 2.053 223 F HA -0.372 4.155 4.527 -0.000 0.000 0.295 223 F C 2.096 177.973 175.800 0.129 0.000 1.102 223 F CA 2.167 60.217 58.000 0.083 0.000 1.225 223 F CB -0.590 38.444 39.000 0.056 0.000 0.961 223 F HN 0.141 nan 8.300 nan 0.000 0.495 224 I N 0.280 120.934 120.570 0.141 0.000 2.113 224 I HA -0.368 3.802 4.170 -0.000 0.000 0.242 224 I C 2.346 178.466 176.117 0.004 0.000 1.057 224 I CA 2.140 63.469 61.300 0.048 0.000 1.314 224 I CB -1.921 36.128 38.000 0.082 0.000 1.022 224 I HN 0.403 nan 8.210 nan 0.000 0.408 225 E N 1.021 121.243 120.200 0.036 0.000 1.992 225 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 225 E C 0.420 177.037 176.600 0.028 0.000 1.007 225 E CA 0.775 57.194 56.400 0.033 0.000 0.857 225 E CB -0.102 29.624 29.700 0.044 0.000 0.796 225 E HN 0.242 nan 8.360 nan 0.000 0.486 226 L N 1.305 122.547 121.223 0.032 0.000 2.600 226 L HA 0.004 4.344 4.340 -0.000 0.000 0.278 226 L C 0.047 176.910 176.870 -0.011 0.000 1.139 226 L CA 0.905 55.757 54.840 0.020 0.000 0.933 226 L CB 0.170 42.251 42.059 0.036 0.000 1.266 226 L HN 0.367 nan 8.230 nan 0.000 0.471 227 Y N 2.450 122.663 120.300 -0.145 0.000 2.579 227 Y HA 0.103 4.653 4.550 -0.000 0.000 0.291 227 Y C -1.533 174.316 175.900 -0.084 0.000 1.029 227 Y CA -0.097 57.882 58.100 -0.202 0.000 0.989 227 Y CB -0.315 37.919 38.460 -0.377 0.000 1.392 227 Y HN 0.433 nan 8.280 nan 0.000 0.557 228 P HA -0.085 nan 4.420 nan 0.000 0.231 228 P C 0.521 177.843 177.300 0.037 0.000 1.154 228 P CA 1.476 64.659 63.100 0.138 0.000 0.762 228 P CB -0.430 31.326 31.700 0.094 0.000 0.790 229 M N -2.468 117.108 119.600 -0.040 0.000 3.242 229 M HA 0.182 4.662 4.480 -0.000 0.000 0.250 229 M C -0.273 175.992 176.300 -0.058 0.000 1.239 229 M CA 0.301 55.577 55.300 -0.039 0.000 1.205 229 M CB -0.464 32.118 32.600 -0.030 0.000 1.189 229 M HN -0.103 nan 8.290 nan 0.000 0.531 230 L N 1.332 122.518 121.223 -0.062 0.000 2.934 230 L HA 0.240 4.580 4.340 -0.000 0.000 0.233 230 L C 1.084 177.974 176.870 0.034 0.000 1.358 230 L CA -0.122 54.701 54.840 -0.029 0.000 1.233 230 L CB -0.313 41.721 42.059 -0.041 0.000 1.594 230 L HN 0.618 nan 8.230 nan 0.000 0.439 234 P HA -0.105 nan 4.420 nan 0.000 0.215 234 P C 0.310 177.631 177.300 0.035 0.000 1.157 234 P CA 1.269 64.389 63.100 0.033 0.000 0.859 234 P CB 0.577 32.292 31.700 0.024 0.000 0.786 235 D N 0.037 120.449 120.400 0.020 0.000 2.085 235 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 235 D C 1.143 177.460 176.300 0.029 0.000 0.981 235 D CA 1.010 55.022 54.000 0.019 0.000 0.834 235 D CB -0.496 40.301 40.800 -0.005 0.000 0.992 235 D HN 0.144 nan 8.370 nan 0.000 0.457 236 K N 1.131 121.532 120.400 0.001 0.000 2.315 236 K HA 0.164 4.484 4.320 -0.000 0.000 0.291 236 K C -0.591 176.110 176.600 0.167 0.000 1.074 236 K CA -0.202 56.090 56.287 0.009 0.000 0.936 236 K CB 0.395 32.782 32.500 -0.189 0.000 1.049 236 K HN -0.221 nan 8.250 nan 0.000 0.471 237 R N 2.684 123.349 120.500 0.276 0.000 2.599 237 R HA 0.277 4.617 4.340 -0.000 0.000 0.295 237 R C -1.054 175.396 176.300 0.250 0.000 0.963 237 R CA -0.689 55.557 56.100 0.242 0.000 0.883 237 R CB 1.794 32.176 30.300 0.136 0.000 1.171 237 R HN 0.327 nan 8.270 nan 0.000 0.450 238 V N 2.566 122.488 119.914 0.014 0.000 2.599 238 V HA -0.000 4.120 4.120 -0.000 0.000 0.300 238 V C 1.084 177.057 176.094 -0.201 0.000 1.034 238 V CA 0.677 62.757 62.300 -0.367 0.000 1.115 238 V CB 1.409 33.009 31.823 -0.372 0.000 0.934 238 V HN 0.915 nan 8.190 nan 0.000 0.485 239 S N 3.867 119.389 115.700 -0.297 0.000 2.539 239 S HA 0.298 4.768 4.470 -0.000 0.000 0.221 239 S C -0.255 174.382 174.600 0.061 0.000 0.987 239 S CA 0.142 58.308 58.200 -0.057 0.000 0.929 239 S CB -0.208 63.026 63.200 0.058 0.000 0.832 239 S HN 1.026 nan 8.310 nan 0.000 0.492 240 Y N -3.101 117.098 120.300 -0.168 0.000 2.993 240 Y HA 0.426 4.976 4.550 -0.000 0.000 0.413 240 Y C -2.231 173.566 175.900 -0.171 0.000 1.115 240 Y CA -1.565 56.444 58.100 -0.152 0.000 1.316 240 Y CB 0.297 38.677 38.460 -0.132 0.000 1.601 240 Y HN -0.242 nan 8.280 nan 0.000 0.503 241 V N 2.692 122.688 119.914 0.137 0.000 2.532 241 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 241 V C -1.142 175.004 176.094 0.087 0.000 1.036 241 V CA -0.581 61.756 62.300 0.063 0.000 0.876 241 V CB 1.394 33.249 31.823 0.053 0.000 1.012 241 V HN 0.823 nan 8.190 nan 0.000 0.432 242 D N 4.235 124.714 120.400 0.132 0.000 2.264 242 D HA 0.368 5.008 4.640 -0.000 0.000 0.250 242 D C -0.114 176.077 176.300 -0.183 0.000 1.113 242 D CA -0.255 53.691 54.000 -0.090 0.000 0.871 242 D CB 2.098 42.791 40.800 -0.178 0.000 1.167 242 D HN 0.327 nan 8.370 nan 0.000 0.447 243 L N 3.764 124.870 121.223 -0.195 0.000 2.906 243 L HA 0.240 4.580 4.340 -0.000 0.000 0.255 243 L C 1.854 178.621 176.870 -0.171 0.000 1.166 243 L CA -0.048 54.715 54.840 -0.128 0.000 0.977 243 L CB -0.052 41.979 42.059 -0.046 0.000 1.313 243 L HN 0.315 nan 8.230 nan 0.000 0.549 244 R N -0.988 119.323 120.500 -0.315 0.000 2.395 244 R HA -0.023 4.317 4.340 -0.000 0.000 0.202 244 R C -0.099 176.125 176.300 -0.128 0.000 1.088 244 R CA 0.480 56.447 56.100 -0.221 0.000 1.090 244 R CB -0.463 29.696 30.300 -0.234 0.000 0.876 244 R HN 0.169 nan 8.270 nan 0.000 0.477 245 Y N -0.308 120.006 120.300 0.024 0.000 2.684 245 Y HA 0.207 4.757 4.550 -0.000 0.000 0.373 245 Y C 1.657 177.572 175.900 0.024 0.000 1.291 245 Y CA -1.279 56.835 58.100 0.023 0.000 1.472 245 Y CB 0.202 38.678 38.460 0.026 0.000 1.618 245 Y HN -0.168 nan 8.280 nan 0.000 0.674 246 E N -1.957 118.379 120.200 0.228 0.000 2.550 246 E HA 0.056 4.406 4.350 -0.000 0.000 0.206 246 E C 1.295 177.951 176.600 0.092 0.000 0.845 246 E CA 0.639 57.112 56.400 0.121 0.000 1.461 246 E CB 0.325 30.077 29.700 0.087 0.000 1.452 246 E HN 0.674 nan 8.360 nan 0.000 0.780 247 T N -0.018 114.583 114.554 0.078 0.000 2.809 247 T HA 0.223 4.573 4.350 -0.000 0.000 0.260 247 T C 0.720 175.461 174.700 0.068 0.000 1.039 247 T CA 1.048 63.176 62.100 0.047 0.000 1.141 247 T CB 0.348 69.218 68.868 0.004 0.000 0.869 247 T HN 0.301 nan 8.240 nan 0.000 0.437 248 G N -0.399 108.466 108.800 0.109 0.000 2.570 248 G HA2 0.634 4.594 3.960 -0.000 0.000 0.310 248 G HA3 0.634 4.594 3.960 -0.000 0.000 0.310 248 G C -1.546 173.490 174.900 0.226 0.000 1.266 248 G CA -0.229 44.949 45.100 0.129 0.000 0.825 248 G HN 0.379 nan 8.290 nan 0.000 0.483 249 A N -1.210 121.728 122.820 0.198 0.000 2.298 249 A HA 0.936 5.256 4.320 -0.000 0.000 0.302 249 A C 0.135 177.888 177.584 0.281 0.000 1.177 249 A CA 0.150 52.322 52.037 0.226 0.000 0.912 249 A CB 1.150 20.237 19.000 0.145 0.000 1.331 249 A HN 2.260 nan 8.150 nan 0.000 0.504 250 A N 0.690 123.653 122.820 0.239 0.000 2.702 250 A HA 0.566 4.886 4.320 -0.000 0.000 0.305 250 A C -0.238 177.368 177.584 0.036 0.000 1.213 250 A CA -0.398 51.785 52.037 0.242 0.000 0.745 250 A CB -0.189 19.123 19.000 0.520 0.000 1.161 250 A HN 0.622 nan 8.150 nan 0.000 0.445 251 I N 1.343 121.830 120.570 -0.137 0.000 2.892 251 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 251 I C 1.035 176.695 176.117 -0.762 0.000 1.205 251 I CA 0.537 61.554 61.300 -0.473 0.000 1.409 251 I CB 1.003 38.672 38.000 -0.551 0.000 1.367 251 I HN 0.622 nan 8.210 nan 0.000 0.597 252 G N 4.870 112.874 108.800 -1.326 0.000 2.746 252 G HA2 0.448 4.408 3.960 -0.000 0.000 0.297 252 G HA3 0.448 4.408 3.960 -0.000 0.000 0.297 252 G C -1.596 172.645 174.900 -1.098 0.000 1.426 252 G CA -0.500 43.767 45.100 -1.387 0.000 0.989 252 G HN 0.506 nan 8.290 nan 0.000 0.520 253 W N 0.273 121.410 121.300 -0.270 0.000 2.578 253 W HA 0.664 5.324 4.660 -0.000 0.000 0.364 253 W C 0.190 176.692 176.519 -0.028 0.000 1.144 253 W CA -0.866 56.402 57.345 -0.128 0.000 1.242 253 W CB 2.437 31.846 29.460 -0.085 0.000 1.382 253 W HN 0.719 nan 8.180 nan 0.000 0.625 254 A N 2.587 125.559 122.820 0.253 0.000 2.269 254 A HA 0.501 4.821 4.320 -0.000 0.000 0.302 254 A C -2.172 175.501 177.584 0.148 0.000 1.266 254 A CA -1.321 50.818 52.037 0.170 0.000 0.894 254 A CB -0.195 18.885 19.000 0.134 0.000 1.147 254 A HN 0.198 nan 8.150 nan 0.000 0.537 255 P HA 0.157 nan 4.420 nan 0.000 0.258 255 P C 0.294 177.648 177.300 0.090 0.000 1.563 255 P CA -0.003 63.151 63.100 0.090 0.000 1.241 255 P CB -0.487 31.261 31.700 0.079 0.000 1.811 256 V N 0.128 120.093 119.914 0.084 0.000 3.237 256 V HA 0.313 4.433 4.120 -0.000 0.000 0.305 256 V C 0.018 176.194 176.094 0.137 0.000 1.096 256 V CA -0.321 62.045 62.300 0.110 0.000 1.130 256 V CB 0.238 32.113 31.823 0.086 0.000 1.048 256 V HN 0.153 nan 8.190 nan 0.000 0.484 257 F N 1.978 121.937 119.950 0.016 0.000 2.532 257 F HA 0.756 5.284 4.527 0.000 0.000 0.321 257 F C 0.362 176.167 175.800 0.007 0.000 1.089 257 F CA -1.518 56.489 58.000 0.011 0.000 0.926 257 F CB 1.764 40.771 39.000 0.011 0.000 1.168 257 F HN 0.496 nan 8.300 nan 0.000 0.459 258 I N 1.659 122.509 120.570 0.467 0.000 4.046 258 I HA 0.538 4.708 4.170 -0.000 0.000 0.285 258 I C 0.753 177.135 176.117 0.441 0.000 1.183 258 I CA 0.039 61.543 61.300 0.340 0.000 1.337 258 I CB 0.481 38.543 38.000 0.103 0.000 1.478 258 I HN 0.634 nan 8.210 nan 0.000 0.452 259 G N 0.000 108.971 108.800 0.284 0.000 5.446 259 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 259 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 259 G CA 0.000 nan 45.100 nan 0.000 0.502 259 G HN 0.000 nan 8.290 nan 0.000 0.925