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 3jsy_1_B DATA FIRST_RESID 9 DATA SEQUENCE MAPWKIEEVK TLKGLIKSKP VVAIVDMMDV PAPQLQEIRD KIRDKVKLRM DATA SEQUENCE SRNTLIIRAL KEAAEELNNP KLAELANYVE RGAAILVTDM NPFKLYKLLE DATA SEQUENCE ENKSPAPVRG GQIAPCDIKV EKGSTGMPPG PFLGELKSVG IPAAIEKGKI DATA SEQUENCE AIKEDKVVVK KGEVVSPKLA AVLDRLGIKP IKVGLNILAV YEDGIIYTPD DATA SEQUENCE VLKVD 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.232 176.300 -0.113 0.000 1.140 9 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 9 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 10 A N 1.847 124.588 122.820 -0.132 0.000 2.466 10 A HA 0.434 4.754 4.320 0.001 0.000 0.238 10 A C -2.018 175.495 177.584 -0.118 0.000 1.074 10 A CA -0.771 51.227 52.037 -0.065 0.000 0.774 10 A CB -0.464 18.570 19.000 0.055 0.000 1.015 10 A HN 0.612 nan 8.150 nan 0.000 0.498 11 P HA -0.187 nan 4.420 nan 0.000 0.216 11 P C 1.551 178.873 177.300 0.037 0.000 1.150 11 P CA 1.902 65.011 63.100 0.014 0.000 0.843 11 P CB -0.156 31.582 31.700 0.064 0.000 0.787 12 W N 0.907 122.206 121.300 -0.001 0.000 2.374 12 W HA -0.086 4.575 4.660 0.001 0.000 0.288 12 W C 1.135 177.654 176.519 -0.001 0.000 1.218 12 W CA 0.972 58.316 57.345 -0.001 0.000 1.245 12 W CB -1.313 28.147 29.460 -0.001 0.000 1.126 12 W HN -0.011 nan 8.180 nan 0.000 0.545 13 K N 0.753 120.653 120.400 -0.833 0.000 2.062 13 K HA -0.062 4.259 4.320 0.001 0.000 0.205 13 K C 2.189 178.585 176.600 -0.340 0.000 1.051 13 K CA 1.762 57.560 56.287 -0.815 0.000 0.941 13 K CB -0.299 31.652 32.500 -0.915 0.000 0.719 13 K HN 0.143 nan 8.250 nan 0.000 0.440 14 I N 1.464 121.896 120.570 -0.230 0.000 2.226 14 I HA -0.250 3.920 4.170 0.001 0.000 0.245 14 I C 2.238 178.312 176.117 -0.071 0.000 1.100 14 I CA 1.174 62.401 61.300 -0.122 0.000 1.374 14 I CB -0.218 37.734 38.000 -0.081 0.000 1.057 14 I HN 0.164 nan 8.210 nan 0.000 0.413 15 E N 0.664 120.842 120.200 -0.036 0.000 2.106 15 E HA -0.181 4.169 4.350 0.001 0.000 0.192 15 E C 2.081 178.687 176.600 0.010 0.000 0.984 15 E CA 0.913 57.318 56.400 0.007 0.000 0.806 15 E CB -0.185 29.545 29.700 0.051 0.000 0.750 15 E HN 0.470 nan 8.360 nan 0.000 0.458 16 E N 0.606 120.808 120.200 0.004 0.000 2.051 16 E HA -0.119 4.231 4.350 0.001 0.000 0.192 16 E C 2.356 178.945 176.600 -0.018 0.000 0.991 16 E CA 0.684 57.093 56.400 0.015 0.000 0.799 16 E CB -0.254 29.456 29.700 0.017 0.000 0.748 16 E HN 0.083 nan 8.360 nan 0.000 0.449 17 V N 1.906 121.787 119.914 -0.056 0.000 2.343 17 V HA -0.254 3.867 4.120 0.001 0.000 0.247 17 V C 2.580 178.655 176.094 -0.032 0.000 1.051 17 V CA 1.912 64.181 62.300 -0.052 0.000 1.036 17 V CB -0.487 31.291 31.823 -0.075 0.000 0.654 17 V HN 0.253 nan 8.190 nan 0.000 0.451 18 K N -0.153 120.231 120.400 -0.027 0.000 2.032 18 K HA -0.221 4.100 4.320 0.001 0.000 0.209 18 K C 2.153 178.750 176.600 -0.006 0.000 1.048 18 K CA 2.188 58.466 56.287 -0.016 0.000 0.927 18 K CB -0.333 32.160 32.500 -0.011 0.000 0.712 18 K HN 0.503 nan 8.250 nan 0.000 0.441 19 T N 1.881 116.436 114.554 0.001 0.000 2.777 19 T HA -0.079 4.271 4.350 0.001 0.000 0.266 19 T C 1.863 176.566 174.700 0.006 0.000 1.040 19 T CA 1.274 63.379 62.100 0.009 0.000 1.141 19 T CB -0.132 68.748 68.868 0.019 0.000 0.868 19 T HN 0.155 nan 8.240 nan 0.000 0.444 20 L N 0.489 121.714 121.223 0.003 0.000 2.042 20 L HA -0.131 4.209 4.340 0.001 0.000 0.210 20 L C 2.648 179.515 176.870 -0.005 0.000 1.076 20 L CA 1.466 56.306 54.840 0.001 0.000 0.749 20 L CB -0.453 41.604 42.059 -0.003 0.000 0.893 20 L HN 0.215 nan 8.230 nan 0.000 0.432 21 K N -0.144 120.249 120.400 -0.011 0.000 2.057 21 K HA -0.116 4.204 4.320 0.001 0.000 0.207 21 K C 2.155 178.751 176.600 -0.007 0.000 1.049 21 K CA 1.279 57.557 56.287 -0.014 0.000 0.931 21 K CB -0.530 31.959 32.500 -0.018 0.000 0.714 21 K HN 0.400 nan 8.250 nan 0.000 0.440 22 G N 1.547 110.345 108.800 -0.002 0.000 2.422 22 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 22 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 22 G C 1.440 176.343 174.900 0.006 0.000 1.146 22 G CA 0.558 45.659 45.100 0.002 0.000 0.769 22 G HN 0.144 nan 8.290 nan 0.000 0.547 23 L N 0.615 121.842 121.223 0.007 0.000 2.027 23 L HA 0.156 4.496 4.340 0.001 0.000 0.206 23 L C 2.680 179.557 176.870 0.012 0.000 1.074 23 L CA 1.276 56.122 54.840 0.010 0.000 0.745 23 L CB -0.415 41.651 42.059 0.012 0.000 0.898 23 L HN 0.238 nan 8.230 nan 0.000 0.433 24 I N 0.406 120.979 120.570 0.005 0.000 2.264 24 I HA -0.300 3.871 4.170 0.001 0.000 0.248 24 I C 2.298 178.421 176.117 0.010 0.000 1.111 24 I CA 1.730 63.032 61.300 0.003 0.000 1.382 24 I CB -0.558 37.432 38.000 -0.017 0.000 1.060 24 I HN 0.372 nan 8.210 nan 0.000 0.418 25 K N 0.465 120.870 120.400 0.008 0.000 2.444 25 K HA 0.076 4.396 4.320 0.001 0.000 0.193 25 K C 1.601 178.214 176.600 0.021 0.000 1.024 25 K CA 0.658 56.953 56.287 0.014 0.000 1.077 25 K CB 0.161 32.666 32.500 0.007 0.000 0.833 25 K HN 0.112 nan 8.250 nan 0.000 0.517 26 S N 0.431 116.143 115.700 0.021 0.000 2.383 26 S HA 0.021 4.491 4.470 0.001 0.000 0.227 26 S C 0.391 175.007 174.600 0.027 0.000 1.026 26 S CA 0.976 59.189 58.200 0.021 0.000 0.981 26 S CB 0.103 63.314 63.200 0.018 0.000 0.818 26 S HN 0.308 nan 8.310 nan 0.000 0.472 27 K N -0.339 120.083 120.400 0.036 0.000 2.480 27 K HA 0.333 4.653 4.320 0.001 0.000 0.258 27 K C -2.383 174.254 176.600 0.061 0.000 0.990 27 K CA -1.921 54.390 56.287 0.041 0.000 0.857 27 K CB 0.777 33.298 32.500 0.035 0.000 1.384 27 K HN -0.185 nan 8.250 nan 0.000 0.446 28 P HA 0.012 nan 4.420 nan 0.000 0.225 28 P C 0.230 177.585 177.300 0.092 0.000 1.156 28 P CA 0.449 63.593 63.100 0.074 0.000 0.787 28 P CB 0.456 32.182 31.700 0.044 0.000 0.802 29 V N 1.233 121.191 119.914 0.075 0.000 2.409 29 V HA 0.268 4.389 4.120 0.001 0.000 0.291 29 V C -0.112 176.039 176.094 0.095 0.000 1.020 29 V CA -0.741 61.605 62.300 0.077 0.000 0.848 29 V CB 2.404 34.241 31.823 0.025 0.000 0.990 29 V HN -0.276 nan 8.190 nan 0.000 0.430 30 V N 4.180 124.184 119.914 0.150 0.000 2.444 30 V HA 0.851 4.972 4.120 0.001 0.000 0.294 30 V C 0.231 176.382 176.094 0.095 0.000 1.022 30 V CA -0.436 61.933 62.300 0.114 0.000 0.850 30 V CB 1.587 33.480 31.823 0.116 0.000 0.992 30 V HN 0.977 nan 8.190 nan 0.000 0.426 31 A N 5.888 128.738 122.820 0.049 0.000 2.356 31 A HA 0.931 5.251 4.320 0.001 0.000 0.323 31 A C -0.885 176.711 177.584 0.019 0.000 1.119 31 A CA -0.642 51.410 52.037 0.026 0.000 0.790 31 A CB 1.215 20.220 19.000 0.008 0.000 1.273 31 A HN 0.599 nan 8.150 nan 0.000 0.452 32 I N 2.602 123.176 120.570 0.006 0.000 2.339 32 I HA 0.444 4.615 4.170 0.001 0.000 0.290 32 I C 0.031 176.156 176.117 0.013 0.000 0.994 32 I CA -0.486 60.826 61.300 0.020 0.000 1.191 32 I CB 0.712 38.738 38.000 0.044 0.000 1.343 32 I HN 0.497 nan 8.210 nan 0.000 0.458 33 V N 2.244 122.169 119.914 0.019 0.000 2.769 33 V HA 0.612 4.733 4.120 0.001 0.000 0.312 33 V C -0.514 175.594 176.094 0.023 0.000 1.061 33 V CA -0.799 61.510 62.300 0.015 0.000 0.931 33 V CB 2.469 34.294 31.823 0.004 0.000 1.010 33 V HN 0.637 nan 8.190 nan 0.000 0.433 34 D N 3.920 124.333 120.400 0.022 0.000 2.316 34 D HA 0.373 5.013 4.640 0.001 0.000 0.245 34 D C 0.634 176.944 176.300 0.016 0.000 1.171 34 D CA -0.436 53.579 54.000 0.025 0.000 0.856 34 D CB 1.492 42.309 40.800 0.029 0.000 1.090 34 D HN 0.529 nan 8.370 nan 0.000 0.476 35 M N 2.779 122.390 119.600 0.018 0.000 2.441 35 M HA 0.121 4.602 4.480 0.001 0.000 0.244 35 M C 0.089 176.397 176.300 0.012 0.000 1.122 35 M CA 0.076 55.384 55.300 0.013 0.000 1.041 35 M CB -0.355 32.254 32.600 0.015 0.000 1.438 35 M HN 0.344 nan 8.290 nan 0.000 0.484 36 M N 1.258 120.868 119.600 0.016 0.000 2.245 36 M HA 0.069 4.549 4.480 0.001 0.000 0.344 36 M C 0.422 176.729 176.300 0.011 0.000 1.170 36 M CA 0.689 55.997 55.300 0.014 0.000 1.135 36 M CB -0.159 32.452 32.600 0.018 0.000 1.574 36 M HN 0.196 nan 8.290 nan 0.000 0.452 37 D N 0.468 120.873 120.400 0.009 0.000 3.059 37 D HA -0.128 4.512 4.640 0.001 0.000 0.220 37 D C -0.780 175.522 176.300 0.004 0.000 1.169 37 D CA 0.575 54.580 54.000 0.007 0.000 0.902 37 D CB -1.137 39.668 40.800 0.008 0.000 1.116 37 D HN 0.409 nan 8.370 nan 0.000 0.417 38 V N 1.196 121.112 119.914 0.003 0.000 2.277 38 V HA 0.310 4.430 4.120 0.001 0.000 0.269 38 V C -1.768 174.326 176.094 -0.000 0.000 1.036 38 V CA -1.264 61.036 62.300 -0.000 0.000 0.821 38 V CB 1.364 33.186 31.823 -0.001 0.000 1.052 38 V HN -0.100 nan 8.190 nan 0.000 0.462 39 P HA 0.198 nan 4.420 nan 0.000 0.269 39 P C 0.987 178.285 177.300 -0.003 0.000 1.215 39 P CA -0.029 63.069 63.100 -0.002 0.000 0.780 39 P CB 0.923 32.622 31.700 -0.003 0.000 0.898 40 A N 4.448 127.265 122.820 -0.004 0.000 1.903 40 A HA -0.168 4.152 4.320 0.001 0.000 0.219 40 A C -0.423 177.158 177.584 -0.005 0.000 1.191 40 A CA 2.030 54.064 52.037 -0.005 0.000 0.638 40 A CB -2.528 16.469 19.000 -0.006 0.000 0.823 40 A HN 0.505 nan 8.150 nan 0.000 0.451 41 P HA -0.140 nan 4.420 nan 0.000 0.215 41 P C 1.318 178.615 177.300 -0.006 0.000 1.153 41 P CA 1.487 64.584 63.100 -0.006 0.000 0.853 41 P CB -0.077 31.619 31.700 -0.007 0.000 0.788 42 Q N -1.067 118.729 119.800 -0.006 0.000 2.119 42 Q HA -0.095 4.245 4.340 0.001 0.000 0.201 42 Q C 2.037 178.033 176.000 -0.007 0.000 0.972 42 Q CA 0.912 56.711 55.803 -0.007 0.000 0.847 42 Q CB -1.323 27.411 28.738 -0.006 0.000 0.903 42 Q HN 0.132 nan 8.270 nan 0.000 0.433 43 L N 0.420 121.639 121.223 -0.006 0.000 2.046 43 L HA -0.228 4.112 4.340 0.001 0.000 0.208 43 L C 2.196 179.062 176.870 -0.006 0.000 1.077 43 L CA 1.941 56.777 54.840 -0.006 0.000 0.747 43 L CB -0.704 41.353 42.059 -0.003 0.000 0.896 43 L HN 0.208 nan 8.230 nan 0.000 0.432 44 Q N 0.039 119.836 119.800 -0.006 0.000 2.050 44 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 44 Q C 2.082 178.078 176.000 -0.006 0.000 0.980 44 Q CA 2.195 57.995 55.803 -0.005 0.000 0.840 44 Q CB -0.232 28.503 28.738 -0.005 0.000 0.898 44 Q HN 0.660 nan 8.270 nan 0.000 0.424 45 E N -0.345 119.851 120.200 -0.007 0.000 2.077 45 E HA -0.176 4.175 4.350 0.001 0.000 0.193 45 E C 2.062 178.656 176.600 -0.010 0.000 0.989 45 E CA 1.394 57.790 56.400 -0.008 0.000 0.800 45 E CB -0.208 29.487 29.700 -0.008 0.000 0.746 45 E HN 0.446 nan 8.360 nan 0.000 0.452 46 I N 0.916 121.480 120.570 -0.011 0.000 2.179 46 I HA -0.264 3.907 4.170 0.001 0.000 0.242 46 I C 2.477 178.587 176.117 -0.012 0.000 1.088 46 I CA 0.868 62.160 61.300 -0.014 0.000 1.357 46 I CB -0.239 37.752 38.000 -0.017 0.000 1.051 46 I HN 0.016 nan 8.210 nan 0.000 0.409 47 R N 0.804 121.298 120.500 -0.009 0.000 2.103 47 R HA -0.191 4.150 4.340 0.001 0.000 0.242 47 R C 1.744 178.040 176.300 -0.006 0.000 1.142 47 R CA 1.569 57.664 56.100 -0.007 0.000 0.960 47 R CB -1.034 29.264 30.300 -0.004 0.000 0.858 47 R HN 0.405 nan 8.270 nan 0.000 0.439 48 D N 0.658 121.055 120.400 -0.006 0.000 2.178 48 D HA -0.101 4.540 4.640 0.001 0.000 0.201 48 D C 1.667 177.963 176.300 -0.006 0.000 0.980 48 D CA 1.110 55.106 54.000 -0.006 0.000 0.842 48 D CB 0.002 40.799 40.800 -0.005 0.000 0.948 48 D HN 0.287 nan 8.370 nan 0.000 0.472 49 K N -0.002 120.393 120.400 -0.009 0.000 2.228 49 K HA 0.077 4.397 4.320 0.001 0.000 0.202 49 K C 1.930 178.524 176.600 -0.010 0.000 1.051 49 K CA 0.596 56.877 56.287 -0.010 0.000 0.960 49 K CB 0.384 32.877 32.500 -0.013 0.000 0.743 49 K HN 0.311 nan 8.250 nan 0.000 0.458 50 I N -1.977 118.587 120.570 -0.010 0.000 4.240 50 I HA 0.109 4.279 4.170 0.001 0.000 0.331 50 I C 1.548 177.661 176.117 -0.006 0.000 1.381 50 I CA -0.360 60.934 61.300 -0.010 0.000 1.136 50 I CB 0.253 38.244 38.000 -0.015 0.000 1.137 50 I HN -0.127 nan 8.210 nan 0.000 0.411 51 R N 0.540 121.038 120.500 -0.005 0.000 2.193 51 R HA -0.069 4.272 4.340 0.001 0.000 0.229 51 R C 0.623 176.922 176.300 -0.001 0.000 1.110 51 R CA 1.569 57.668 56.100 -0.002 0.000 0.988 51 R CB -0.811 29.488 30.300 -0.001 0.000 0.871 51 R HN 0.275 nan 8.270 nan 0.000 0.458 52 D N 0.774 121.173 120.400 -0.001 0.000 2.355 52 D HA -0.004 4.636 4.640 0.001 0.000 0.218 52 D C 0.908 177.209 176.300 0.001 0.000 1.004 52 D CA 0.905 54.905 54.000 0.000 0.000 0.880 52 D CB 0.347 41.146 40.800 -0.000 0.000 0.911 52 D HN 0.431 nan 8.370 nan 0.000 0.528 53 K N -0.446 119.954 120.400 -0.000 0.000 2.425 53 K HA 0.155 4.476 4.320 0.001 0.000 0.201 53 K C 0.512 177.113 176.600 0.001 0.000 1.128 53 K CA 0.087 56.374 56.287 0.000 0.000 1.000 53 K CB 1.986 34.485 32.500 -0.002 0.000 0.961 53 K HN -0.006 nan 8.250 nan 0.000 0.555 54 V N -1.649 118.265 119.914 0.001 0.000 3.181 54 V HA 0.625 4.746 4.120 0.001 0.000 0.308 54 V C -1.684 174.412 176.094 0.004 0.000 1.214 54 V CA -1.073 61.229 62.300 0.002 0.000 1.053 54 V CB 2.366 34.189 31.823 -0.001 0.000 1.069 54 V HN -0.199 nan 8.190 nan 0.000 0.441 55 K N 2.060 122.464 120.400 0.007 0.000 2.471 55 K HA 0.715 5.036 4.320 0.001 0.000 0.252 55 K C -1.491 175.115 176.600 0.010 0.000 0.938 55 K CA -0.473 55.819 56.287 0.008 0.000 0.796 55 K CB 1.525 34.031 32.500 0.010 0.000 1.161 55 K HN 1.082 nan 8.250 nan 0.000 0.425 56 L N 1.168 122.396 121.223 0.009 0.000 2.323 56 L HA 0.826 5.166 4.340 0.001 0.000 0.265 56 L C -1.007 175.872 176.870 0.014 0.000 1.012 56 L CA -0.642 54.204 54.840 0.011 0.000 0.820 56 L CB 1.962 44.026 42.059 0.008 0.000 1.334 56 L HN 0.555 nan 8.230 nan 0.000 0.427 57 R N 2.459 122.969 120.500 0.017 0.000 2.515 57 R HA 0.698 5.038 4.340 0.001 0.000 0.291 57 R C -1.651 174.665 176.300 0.026 0.000 1.046 57 R CA -0.452 55.661 56.100 0.022 0.000 0.914 57 R CB 1.419 31.733 30.300 0.022 0.000 1.191 57 R HN 0.916 nan 8.270 nan 0.000 0.435 58 M N 2.263 121.881 119.600 0.030 0.000 2.277 58 M HA 0.520 5.001 4.480 0.001 0.000 0.350 58 M C -0.341 175.989 176.300 0.051 0.000 1.180 58 M CA -0.194 55.127 55.300 0.036 0.000 1.103 58 M CB 1.993 34.612 32.600 0.031 0.000 1.577 58 M HN 0.704 nan 8.290 nan 0.000 0.459 59 S N 1.102 116.837 115.700 0.059 0.000 2.615 59 S HA 0.483 4.954 4.470 0.001 0.000 0.268 59 S C -1.287 173.364 174.600 0.085 0.000 1.146 59 S CA -0.952 57.299 58.200 0.085 0.000 0.818 59 S CB 1.463 64.707 63.200 0.072 0.000 1.111 59 S HN 0.733 nan 8.310 nan 0.000 0.465 60 R N 1.791 122.362 120.500 0.118 0.000 2.590 60 R HA 0.124 4.464 4.340 0.001 0.000 0.274 60 R C 1.361 177.693 176.300 0.053 0.000 1.061 60 R CA 0.117 56.277 56.100 0.100 0.000 1.081 60 R CB 0.189 30.579 30.300 0.150 0.000 0.984 60 R HN 0.744 nan 8.270 nan 0.000 0.448 61 N N 1.747 120.473 118.700 0.043 0.000 2.223 61 N HA -0.152 4.588 4.740 0.001 0.000 0.185 61 N C 0.893 176.410 175.510 0.011 0.000 1.016 61 N CA 1.816 54.883 53.050 0.028 0.000 0.863 61 N CB -0.528 37.976 38.487 0.028 0.000 0.983 61 N HN 0.405 nan 8.380 nan 0.000 0.429 62 T N 1.663 116.220 114.554 0.006 0.000 2.788 62 T HA 0.037 4.388 4.350 0.001 0.000 0.268 62 T C 1.987 176.665 174.700 -0.036 0.000 1.044 62 T CA 1.028 63.119 62.100 -0.016 0.000 1.139 62 T CB -0.167 68.689 68.868 -0.020 0.000 0.867 62 T HN 0.188 nan 8.240 nan 0.000 0.454 63 L N -0.017 121.181 121.223 -0.041 0.000 2.109 63 L HA 0.084 4.425 4.340 0.001 0.000 0.207 63 L C 2.418 179.267 176.870 -0.035 0.000 1.086 63 L CA 0.941 55.743 54.840 -0.063 0.000 0.760 63 L CB -0.546 41.464 42.059 -0.082 0.000 0.910 63 L HN 0.237 nan 8.230 nan 0.000 0.437 64 I N 0.104 120.667 120.570 -0.012 0.000 2.226 64 I HA -0.305 3.866 4.170 0.001 0.000 0.245 64 I C 2.452 178.563 176.117 -0.010 0.000 1.100 64 I CA 1.526 62.824 61.300 -0.004 0.000 1.374 64 I CB -0.177 37.831 38.000 0.013 0.000 1.057 64 I HN 0.169 nan 8.210 nan 0.000 0.413 65 I N 0.402 120.966 120.570 -0.010 0.000 2.179 65 I HA -0.311 3.859 4.170 0.001 0.000 0.242 65 I C 2.792 178.893 176.117 -0.026 0.000 1.088 65 I CA 1.355 62.647 61.300 -0.014 0.000 1.357 65 I CB -0.365 37.627 38.000 -0.013 0.000 1.051 65 I HN 0.185 nan 8.210 nan 0.000 0.409 66 R N 1.226 121.705 120.500 -0.035 0.000 2.081 66 R HA -0.166 4.175 4.340 0.001 0.000 0.235 66 R C 2.343 178.618 176.300 -0.041 0.000 1.131 66 R CA 1.619 57.694 56.100 -0.042 0.000 0.960 66 R CB -0.282 29.985 30.300 -0.055 0.000 0.856 66 R HN 0.346 nan 8.270 nan 0.000 0.436 67 A N 0.786 123.582 122.820 -0.039 0.000 1.933 67 A HA -0.115 4.205 4.320 0.001 0.000 0.218 67 A C 2.163 179.724 177.584 -0.039 0.000 1.175 67 A CA 1.233 53.249 52.037 -0.036 0.000 0.628 67 A CB -0.502 18.481 19.000 -0.029 0.000 0.814 67 A HN 0.365 nan 8.150 nan 0.000 0.444 68 L N -0.794 120.406 121.223 -0.039 0.000 2.056 68 L HA -0.186 4.154 4.340 0.001 0.000 0.207 68 L C 2.601 179.435 176.870 -0.060 0.000 1.078 68 L CA 1.650 56.458 54.840 -0.053 0.000 0.749 68 L CB -0.362 41.671 42.059 -0.043 0.000 0.901 68 L HN 0.342 nan 8.230 nan 0.000 0.433 69 K N -0.124 120.248 120.400 -0.047 0.000 2.057 69 K HA -0.171 4.150 4.320 0.001 0.000 0.206 69 K C 1.996 178.570 176.600 -0.044 0.000 1.050 69 K CA 1.381 57.641 56.287 -0.045 0.000 0.935 69 K CB -0.079 32.399 32.500 -0.036 0.000 0.715 69 K HN 0.369 nan 8.250 nan 0.000 0.439 70 E N 0.538 120.714 120.200 -0.041 0.000 2.072 70 E HA -0.137 4.214 4.350 0.001 0.000 0.191 70 E C 2.076 178.653 176.600 -0.038 0.000 0.985 70 E CA 0.878 57.256 56.400 -0.037 0.000 0.801 70 E CB -0.066 29.613 29.700 -0.035 0.000 0.750 70 E HN 0.301 nan 8.360 nan 0.000 0.452 71 A N 1.638 124.431 122.820 -0.045 0.000 1.902 71 A HA -0.117 4.203 4.320 0.001 0.000 0.217 71 A C 2.407 179.956 177.584 -0.059 0.000 1.181 71 A CA 1.639 53.648 52.037 -0.047 0.000 0.623 71 A CB -0.617 18.351 19.000 -0.053 0.000 0.818 71 A HN 0.286 nan 8.150 nan 0.000 0.443 72 A N -0.302 122.472 122.820 -0.077 0.000 1.908 72 A HA -0.178 4.142 4.320 0.001 0.000 0.218 72 A C 1.983 179.537 177.584 -0.051 0.000 1.181 72 A CA 2.203 54.187 52.037 -0.088 0.000 0.627 72 A CB -0.491 18.451 19.000 -0.097 0.000 0.818 72 A HN 0.547 nan 8.150 nan 0.000 0.445 73 E N 0.272 120.449 120.200 -0.040 0.000 2.051 73 E HA -0.173 4.178 4.350 0.001 0.000 0.192 73 E C 1.887 178.475 176.600 -0.020 0.000 0.991 73 E CA 1.840 58.224 56.400 -0.026 0.000 0.799 73 E CB -0.272 29.413 29.700 -0.024 0.000 0.748 73 E HN 0.727 nan 8.360 nan 0.000 0.449 74 E N -0.339 119.848 120.200 -0.022 0.000 2.152 74 E HA -0.080 4.270 4.350 0.001 0.000 0.192 74 E C 1.878 178.472 176.600 -0.010 0.000 0.983 74 E CA 0.759 57.151 56.400 -0.015 0.000 0.818 74 E CB -0.022 29.668 29.700 -0.015 0.000 0.758 74 E HN 0.301 nan 8.360 nan 0.000 0.467 75 L N 0.731 121.946 121.223 -0.014 0.000 2.558 75 L HA 0.050 4.390 4.340 0.001 0.000 0.225 75 L C -0.034 176.840 176.870 0.006 0.000 1.128 75 L CA -0.155 54.684 54.840 -0.002 0.000 0.868 75 L CB -0.173 41.882 42.059 -0.007 0.000 1.006 75 L HN 0.094 nan 8.230 nan 0.000 0.454 76 N N 1.104 119.803 118.700 -0.001 0.000 2.735 76 N HA -0.185 4.556 4.740 0.001 0.000 0.248 76 N C -0.556 174.964 175.510 0.016 0.000 1.083 76 N CA 0.650 53.703 53.050 0.006 0.000 0.703 76 N CB -1.508 36.986 38.487 0.011 0.000 1.005 76 N HN 0.334 nan 8.380 nan 0.000 0.550 77 N N -0.117 118.585 118.700 0.003 0.000 2.904 77 N HA 0.244 4.985 4.740 0.001 0.000 0.257 77 N C -1.751 173.741 175.510 -0.031 0.000 1.363 77 N CA -1.181 51.878 53.050 0.016 0.000 0.856 77 N CB 1.338 39.833 38.487 0.013 0.000 1.166 77 N HN 0.057 nan 8.380 nan 0.000 0.499 78 P HA -0.137 nan 4.420 nan 0.000 0.216 78 P C 1.464 178.752 177.300 -0.019 0.000 1.150 78 P CA 1.089 64.179 63.100 -0.016 0.000 0.837 78 P CB 0.621 32.323 31.700 0.002 0.000 0.786 79 K N -0.403 120.013 120.400 0.027 0.000 2.209 79 K HA -0.123 4.197 4.320 0.001 0.000 0.204 79 K C 1.800 178.386 176.600 -0.024 0.000 1.048 79 K CA 0.719 57.048 56.287 0.069 0.000 0.940 79 K CB -1.237 31.380 32.500 0.195 0.000 0.729 79 K HN -0.028 nan 8.250 nan 0.000 0.451 80 L N 0.231 121.288 121.223 -0.277 0.000 2.127 80 L HA -0.080 4.260 4.340 0.001 0.000 0.211 80 L C 1.870 178.595 176.870 -0.242 0.000 1.089 80 L CA 2.113 56.594 54.840 -0.598 0.000 0.757 80 L CB -0.902 40.706 42.059 -0.751 0.000 0.899 80 L HN 0.200 nan 8.230 nan 0.000 0.434 81 A N -1.183 121.556 122.820 -0.135 0.000 2.121 81 A HA -0.209 4.111 4.320 0.001 0.000 0.218 81 A C 2.252 179.823 177.584 -0.022 0.000 1.154 81 A CA 1.326 53.322 52.037 -0.068 0.000 0.679 81 A CB -0.654 18.315 19.000 -0.051 0.000 0.795 81 A HN 0.635 nan 8.150 nan 0.000 0.458 82 E N -0.034 120.168 120.200 0.002 0.000 2.268 82 E HA -0.087 4.264 4.350 0.001 0.000 0.195 82 E C 1.603 178.286 176.600 0.138 0.000 0.995 82 E CA 0.397 56.833 56.400 0.059 0.000 0.836 82 E CB -0.202 29.549 29.700 0.085 0.000 0.763 82 E HN 0.665 nan 8.360 nan 0.000 0.491 83 L N 0.251 121.547 121.223 0.122 0.000 2.191 83 L HA -0.165 4.176 4.340 0.001 0.000 0.212 83 L C 2.508 179.498 176.870 0.200 0.000 1.103 83 L CA 0.792 55.753 54.840 0.201 0.000 0.769 83 L CB -0.465 41.643 42.059 0.081 0.000 0.908 83 L HN 0.241 nan 8.230 nan 0.000 0.438 84 A N 0.225 123.096 122.820 0.084 0.000 2.024 84 A HA -0.215 4.106 4.320 0.001 0.000 0.220 84 A C 1.852 179.446 177.584 0.017 0.000 1.164 84 A CA 1.654 53.716 52.037 0.041 0.000 0.643 84 A CB -0.500 18.502 19.000 0.003 0.000 0.806 84 A HN 0.463 nan 8.150 nan 0.000 0.451 85 N N -1.347 117.336 118.700 -0.028 0.000 2.519 85 N HA -0.112 4.629 4.740 0.001 0.000 0.186 85 N C 0.490 175.799 175.510 -0.336 0.000 1.062 85 N CA 1.145 54.066 53.050 -0.215 0.000 0.910 85 N CB -0.371 37.900 38.487 -0.360 0.000 0.958 85 N HN 0.737 nan 8.380 nan 0.000 0.445 86 Y N -0.804 119.501 120.300 0.007 0.000 2.481 86 Y HA 0.252 4.802 4.550 0.001 0.000 0.247 86 Y C 0.646 176.553 175.900 0.012 0.000 1.151 86 Y CA -0.255 57.853 58.100 0.013 0.000 1.238 86 Y CB 0.648 39.120 38.460 0.020 0.000 1.179 86 Y HN -0.245 nan 8.280 nan 0.000 0.524 87 V N 3.731 123.718 119.914 0.122 0.000 2.149 87 V HA 0.021 4.141 4.120 0.001 0.000 0.245 87 V C 0.323 176.447 176.094 0.049 0.000 1.349 87 V CA -0.667 61.681 62.300 0.081 0.000 1.289 87 V CB -1.366 30.491 31.823 0.057 0.000 1.401 87 V HN 0.287 nan 8.190 nan 0.000 0.501 88 E N 4.110 124.343 120.200 0.054 0.000 2.392 88 E HA 0.328 4.679 4.350 0.001 0.000 0.256 88 E C -0.132 176.489 176.600 0.036 0.000 1.145 88 E CA -0.954 55.468 56.400 0.037 0.000 0.929 88 E CB 0.927 30.650 29.700 0.039 0.000 0.998 88 E HN 0.455 nan 8.360 nan 0.000 0.442 89 R N 0.372 120.890 120.500 0.030 0.000 2.504 89 R HA 0.115 4.455 4.340 0.001 0.000 0.291 89 R C 0.843 177.162 176.300 0.033 0.000 0.974 89 R CA 1.279 57.398 56.100 0.032 0.000 1.077 89 R CB -0.048 30.270 30.300 0.029 0.000 0.926 89 R HN 0.955 nan 8.270 nan 0.000 0.407 90 G N 1.093 109.914 108.800 0.035 0.000 2.176 90 G HA2 -0.282 3.679 3.960 0.001 0.000 0.232 90 G HA3 -0.282 3.679 3.960 0.001 0.000 0.232 90 G C 0.184 175.104 174.900 0.033 0.000 0.986 90 G CA -0.109 45.010 45.100 0.032 0.000 0.643 90 G HN 0.858 nan 8.290 nan 0.000 0.522 91 A N -0.133 122.710 122.820 0.038 0.000 2.351 91 A HA 0.956 5.277 4.320 0.001 0.000 0.257 91 A C 0.632 178.237 177.584 0.036 0.000 1.087 91 A CA 1.017 53.078 52.037 0.039 0.000 0.798 91 A CB 0.983 20.014 19.000 0.051 0.000 1.033 91 A HN 2.100 nan 8.150 nan 0.000 0.488 92 A N 1.068 123.906 122.820 0.031 0.000 2.430 92 A HA 0.707 5.028 4.320 0.001 0.000 0.300 92 A C -0.477 177.122 177.584 0.026 0.000 1.124 92 A CA -0.611 51.443 52.037 0.028 0.000 0.766 92 A CB 0.809 19.822 19.000 0.022 0.000 1.328 92 A HN 0.658 nan 8.150 nan 0.000 0.424 93 I N 1.246 121.830 120.570 0.023 0.000 2.396 93 I HA 0.358 4.529 4.170 0.001 0.000 0.292 93 I C -0.455 175.673 176.117 0.018 0.000 0.999 93 I CA -0.054 61.259 61.300 0.021 0.000 1.310 93 I CB 1.038 39.049 38.000 0.018 0.000 1.404 93 I HN 0.613 nan 8.210 nan 0.000 0.496 94 L N 8.139 129.373 121.223 0.018 0.000 2.381 94 L HA 0.643 4.983 4.340 0.001 0.000 0.274 94 L C -0.795 176.087 176.870 0.020 0.000 0.988 94 L CA -0.569 54.280 54.840 0.015 0.000 0.824 94 L CB 1.838 43.902 42.059 0.008 0.000 1.263 94 L HN 0.431 nan 8.230 nan 0.000 0.410 95 V N 1.154 121.080 119.914 0.019 0.000 2.815 95 V HA 0.929 5.049 4.120 0.001 0.000 0.314 95 V C -0.499 175.607 176.094 0.019 0.000 1.064 95 V CA -0.137 62.178 62.300 0.025 0.000 0.952 95 V CB 1.763 33.603 31.823 0.028 0.000 1.020 95 V HN 0.890 nan 8.190 nan 0.000 0.439 96 T N 0.177 114.744 114.554 0.022 0.000 2.749 96 T HA 0.345 4.696 4.350 0.001 0.000 0.310 96 T C -0.501 174.209 174.700 0.017 0.000 1.496 96 T CA -0.047 62.062 62.100 0.015 0.000 1.006 96 T CB 2.154 71.027 68.868 0.007 0.000 1.457 96 T HN 0.828 nan 8.240 nan 0.000 0.497 97 D N 1.066 121.474 120.400 0.013 0.000 2.327 97 D HA 0.124 4.764 4.640 0.001 0.000 0.205 97 D C 1.182 177.487 176.300 0.009 0.000 0.989 97 D CA 0.372 54.380 54.000 0.013 0.000 0.873 97 D CB 0.138 40.945 40.800 0.012 0.000 0.955 97 D HN 0.664 nan 8.370 nan 0.000 0.515 98 M N 1.608 121.211 119.600 0.005 0.000 2.242 98 M HA 0.182 4.662 4.480 0.001 0.000 0.344 98 M C 0.069 176.365 176.300 -0.006 0.000 1.140 98 M CA -0.762 54.540 55.300 0.003 0.000 1.160 98 M CB 0.649 33.252 32.600 0.005 0.000 1.491 98 M HN -0.292 nan 8.290 nan 0.000 0.459 99 N N 2.768 121.467 118.700 -0.002 0.000 2.415 99 N HA 0.233 4.974 4.740 0.001 0.000 0.248 99 N C -2.431 173.032 175.510 -0.078 0.000 1.271 99 N CA -1.231 51.803 53.050 -0.025 0.000 0.913 99 N CB -0.254 38.244 38.487 0.018 0.000 1.129 99 N HN 0.384 nan 8.380 nan 0.000 0.444 100 P HA -0.093 nan 4.420 nan 0.000 0.216 100 P C 0.710 177.786 177.300 -0.374 0.000 1.150 100 P CA 1.391 64.254 63.100 -0.396 0.000 0.837 100 P CB -0.078 31.121 31.700 -0.834 0.000 0.786 101 F N 0.122 119.953 119.950 -0.198 0.000 2.146 101 F HA -0.083 4.444 4.527 0.001 0.000 0.298 101 F C 2.180 177.977 175.800 -0.005 0.000 1.096 101 F CA 1.339 59.276 58.000 -0.105 0.000 1.275 101 F CB -0.907 38.012 39.000 -0.135 0.000 1.008 101 F HN -0.179 nan 8.300 nan 0.000 0.480 102 K N -0.026 120.460 120.400 0.143 0.000 2.097 102 K HA -0.157 4.163 4.320 0.001 0.000 0.205 102 K C 2.010 178.644 176.600 0.056 0.000 1.050 102 K CA 1.167 57.506 56.287 0.087 0.000 0.938 102 K CB -0.586 31.945 32.500 0.051 0.000 0.718 102 K HN 0.184 nan 8.250 nan 0.000 0.442 103 L N 0.510 121.749 121.223 0.026 0.000 2.046 103 L HA -0.201 4.140 4.340 0.001 0.000 0.208 103 L C 2.246 179.128 176.870 0.019 0.000 1.077 103 L CA 1.571 56.414 54.840 0.005 0.000 0.747 103 L CB -0.646 41.400 42.059 -0.021 0.000 0.896 103 L HN 0.141 nan 8.230 nan 0.000 0.432 104 Y N 0.389 120.647 120.300 -0.070 0.000 2.128 104 Y HA -0.292 4.259 4.550 0.000 0.000 0.284 104 Y C 2.314 178.204 175.900 -0.017 0.000 1.154 104 Y CA 2.055 60.124 58.100 -0.053 0.000 1.149 104 Y CB -0.075 38.344 38.460 -0.068 0.000 0.976 104 Y HN 0.124 nan 8.280 nan 0.000 0.505 105 K N 0.102 120.573 120.400 0.118 0.000 2.057 105 K HA -0.180 4.141 4.320 0.001 0.000 0.207 105 K C 2.092 178.661 176.600 -0.051 0.000 1.049 105 K CA 1.388 57.700 56.287 0.041 0.000 0.931 105 K CB -1.099 31.460 32.500 0.097 0.000 0.714 105 K HN 0.400 nan 8.250 nan 0.000 0.440 106 L N 1.425 122.627 121.223 -0.036 0.000 2.012 106 L HA -0.144 4.196 4.340 0.001 0.000 0.210 106 L C 2.128 178.949 176.870 -0.081 0.000 1.073 106 L CA 1.497 56.311 54.840 -0.044 0.000 0.748 106 L CB -0.416 41.626 42.059 -0.027 0.000 0.891 106 L HN 0.067 nan 8.230 nan 0.000 0.431 107 L N -0.950 120.198 121.223 -0.126 0.000 2.217 107 L HA -0.095 4.245 4.340 0.001 0.000 0.211 107 L C 2.514 179.272 176.870 -0.187 0.000 1.107 107 L CA 0.585 55.337 54.840 -0.146 0.000 0.783 107 L CB -0.665 41.301 42.059 -0.155 0.000 0.919 107 L HN 0.289 nan 8.230 nan 0.000 0.442 108 E N 0.500 120.539 120.200 -0.268 0.000 2.152 108 E HA -0.166 4.185 4.350 0.001 0.000 0.192 108 E C 1.830 178.361 176.600 -0.116 0.000 0.983 108 E CA 0.970 57.230 56.400 -0.234 0.000 0.818 108 E CB 0.068 29.588 29.700 -0.300 0.000 0.758 108 E HN 0.571 nan 8.360 nan 0.000 0.467 109 E N 0.158 120.305 120.200 -0.089 0.000 2.435 109 E HA -0.002 4.349 4.350 0.001 0.000 0.195 109 E C 0.022 176.597 176.600 -0.042 0.000 1.029 109 E CA 0.112 56.483 56.400 -0.049 0.000 0.865 109 E CB 0.037 29.718 29.700 -0.032 0.000 0.833 109 E HN 0.112 nan 8.360 nan 0.000 0.510 110 N N 1.245 119.914 118.700 -0.052 0.000 2.886 110 N HA 0.125 4.866 4.740 0.001 0.000 0.285 110 N C -0.928 174.558 175.510 -0.040 0.000 1.706 110 N CA -0.138 52.889 53.050 -0.039 0.000 0.904 110 N CB 0.818 39.283 38.487 -0.035 0.000 1.224 110 N HN -0.092 nan 8.380 nan 0.000 0.488 111 K N -0.156 120.222 120.400 -0.036 0.000 2.416 111 K HA 0.603 4.923 4.320 0.001 0.000 0.244 111 K C -0.299 176.289 176.600 -0.021 0.000 1.044 111 K CA -0.841 55.427 56.287 -0.031 0.000 0.972 111 K CB 1.377 33.858 32.500 -0.033 0.000 1.286 111 K HN 0.065 nan 8.250 nan 0.000 0.500 112 S N 0.532 116.222 115.700 -0.017 0.000 2.540 112 S HA 0.449 4.919 4.470 0.001 0.000 0.275 112 S C -2.882 171.713 174.600 -0.009 0.000 1.123 112 S CA -1.664 56.529 58.200 -0.012 0.000 0.907 112 S CB 1.430 64.624 63.200 -0.011 0.000 1.081 112 S HN 0.167 nan 8.310 nan 0.000 0.476 113 P HA 0.429 nan 4.420 nan 0.000 0.268 113 P C -1.265 176.034 177.300 -0.002 0.000 1.204 113 P CA -0.039 63.059 63.100 -0.003 0.000 0.768 113 P CB 0.768 32.467 31.700 -0.002 0.000 0.842 114 A N 4.473 127.292 122.820 -0.001 0.000 2.556 114 A HA 0.762 5.082 4.320 0.001 0.000 0.294 114 A C -2.891 174.695 177.584 0.003 0.000 1.091 114 A CA -2.060 49.977 52.037 0.000 0.000 0.704 114 A CB 0.817 19.816 19.000 -0.001 0.000 1.300 114 A HN 0.251 nan 8.150 nan 0.000 0.406 115 P HA 0.218 nan 4.420 nan 0.000 0.269 115 P C -0.016 177.289 177.300 0.008 0.000 1.209 115 P CA -0.001 63.104 63.100 0.008 0.000 0.776 115 P CB 0.707 32.411 31.700 0.007 0.000 0.876 116 V N 4.471 124.392 119.914 0.011 0.000 2.924 116 V HA 0.138 4.259 4.120 0.001 0.000 0.305 116 V C 0.476 176.577 176.094 0.012 0.000 1.073 116 V CA -0.116 62.190 62.300 0.011 0.000 1.098 116 V CB 0.207 32.038 31.823 0.012 0.000 1.000 116 V HN 0.429 nan 8.190 nan 0.000 0.484 117 R N 4.083 124.589 120.500 0.011 0.000 2.486 117 R HA 0.504 4.845 4.340 0.001 0.000 0.286 117 R C 0.337 176.644 176.300 0.012 0.000 0.999 117 R CA -0.113 55.993 56.100 0.011 0.000 0.993 117 R CB 1.201 31.506 30.300 0.009 0.000 1.084 117 R HN 0.932 nan 8.270 nan 0.000 0.487 118 G N -0.147 108.660 108.800 0.012 0.000 2.340 118 G HA2 0.311 4.272 3.960 0.001 0.000 0.245 118 G HA3 0.311 4.272 3.960 0.001 0.000 0.245 118 G C 0.944 175.851 174.900 0.011 0.000 1.294 118 G CA 0.424 45.531 45.100 0.012 0.000 0.896 118 G HN 0.781 nan 8.290 nan 0.000 0.522 119 G N 0.678 109.484 108.800 0.010 0.000 2.184 119 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 119 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 119 G C 0.603 175.508 174.900 0.010 0.000 0.975 119 G CA 0.761 45.866 45.100 0.010 0.000 0.642 119 G HN 0.986 nan 8.290 nan 0.000 0.536 120 Q N 0.433 120.239 119.800 0.010 0.000 2.340 120 Q HA 0.465 4.806 4.340 0.001 0.000 0.249 120 Q C 0.450 176.456 176.000 0.010 0.000 0.957 120 Q CA -0.744 55.065 55.803 0.010 0.000 0.882 120 Q CB 0.294 29.038 28.738 0.010 0.000 1.235 120 Q HN 0.224 nan 8.270 nan 0.000 0.439 121 I N 3.130 123.706 120.570 0.010 0.000 2.452 121 I HA 0.082 4.253 4.170 0.001 0.000 0.287 121 I C 0.311 176.434 176.117 0.010 0.000 1.079 121 I CA 0.040 61.346 61.300 0.010 0.000 1.387 121 I CB 0.064 38.070 38.000 0.011 0.000 1.404 121 I HN 0.695 nan 8.210 nan 0.000 0.522 122 A N 10.443 133.268 122.820 0.009 0.000 2.545 122 A HA 0.239 4.560 4.320 0.001 0.000 0.253 122 A C -1.323 176.267 177.584 0.010 0.000 1.074 122 A CA -0.692 51.351 52.037 0.009 0.000 0.760 122 A CB -0.404 18.601 19.000 0.009 0.000 1.005 122 A HN 0.620 nan 8.150 nan 0.000 0.506 123 P HA 0.100 nan 4.420 nan 0.000 0.249 123 P C -0.021 177.284 177.300 0.009 0.000 1.229 123 P CA 0.603 63.709 63.100 0.010 0.000 0.788 123 P CB -0.696 31.010 31.700 0.010 0.000 1.072 124 C N -3.825 115.480 119.300 0.009 0.000 3.259 124 C HA 0.472 4.933 4.460 0.001 0.000 0.344 124 C C -1.097 173.897 174.990 0.007 0.000 1.401 124 C CA -1.171 57.851 59.018 0.008 0.000 1.219 124 C CB 0.515 28.259 27.740 0.007 0.000 1.521 124 C HN -0.156 nan 8.230 nan 0.000 0.455 125 D N 0.998 121.402 120.400 0.007 0.000 2.425 125 D HA 0.498 5.138 4.640 0.001 0.000 0.247 125 D C -0.239 176.065 176.300 0.007 0.000 1.147 125 D CA 0.605 54.609 54.000 0.006 0.000 0.879 125 D CB 0.532 41.335 40.800 0.005 0.000 1.179 125 D HN 0.545 nan 8.370 nan 0.000 0.456 126 I N 2.775 123.349 120.570 0.007 0.000 2.378 126 I HA 0.271 4.442 4.170 0.001 0.000 0.291 126 I C 0.403 176.524 176.117 0.007 0.000 0.992 126 I CA -0.624 60.681 61.300 0.008 0.000 1.154 126 I CB 1.106 39.111 38.000 0.010 0.000 1.315 126 I HN -0.017 nan 8.210 nan 0.000 0.448 127 K N 5.293 125.698 120.400 0.008 0.000 2.385 127 K HA 0.731 5.052 4.320 0.001 0.000 0.248 127 K C -0.999 175.607 176.600 0.010 0.000 0.955 127 K CA -0.863 55.428 56.287 0.007 0.000 0.816 127 K CB 3.004 35.508 32.500 0.006 0.000 1.250 127 K HN 0.417 nan 8.250 nan 0.000 0.434 128 V N -1.779 118.140 119.914 0.008 0.000 2.850 128 V HA 0.514 4.635 4.120 0.001 0.000 0.315 128 V C -0.574 175.525 176.094 0.008 0.000 1.064 128 V CA -0.827 61.480 62.300 0.011 0.000 0.979 128 V CB 1.585 33.413 31.823 0.008 0.000 1.039 128 V HN 0.723 nan 8.190 nan 0.000 0.452 129 E N 1.795 122.002 120.200 0.011 0.000 2.191 129 E HA 0.405 4.756 4.350 0.001 0.000 0.274 129 E C -0.853 175.752 176.600 0.008 0.000 0.948 129 E CA -1.002 55.404 56.400 0.009 0.000 0.802 129 E CB 2.088 31.794 29.700 0.010 0.000 1.137 129 E HN 0.848 nan 8.360 nan 0.000 0.397 130 K N 0.778 121.181 120.400 0.005 0.000 2.380 130 K HA 0.499 4.819 4.320 0.001 0.000 0.267 130 K C 0.342 176.946 176.600 0.007 0.000 0.990 130 K CA -0.132 56.157 56.287 0.004 0.000 0.946 130 K CB 0.502 33.003 32.500 0.001 0.000 0.937 130 K HN 0.688 nan 8.250 nan 0.000 0.491 131 G N 0.077 108.882 108.800 0.008 0.000 2.355 131 G HA2 -0.075 3.885 3.960 0.001 0.000 0.619 131 G HA3 -0.075 3.885 3.960 0.001 0.000 0.619 131 G C -1.005 173.905 174.900 0.017 0.000 1.337 131 G CA -0.465 44.642 45.100 0.011 0.000 0.993 131 G HN 0.692 nan 8.290 nan 0.000 0.599 132 S N -1.060 114.651 115.700 0.018 0.000 2.560 132 S HA 0.422 4.892 4.470 0.001 0.000 0.284 132 S C 1.939 176.560 174.600 0.035 0.000 1.327 132 S CA 1.218 59.433 58.200 0.025 0.000 1.055 132 S CB 0.534 63.746 63.200 0.021 0.000 0.868 132 S HN 1.948 nan 8.310 nan 0.000 0.506 133 T N 1.612 116.198 114.554 0.052 0.000 3.081 133 T HA 0.313 4.663 4.350 0.001 0.000 0.250 133 T C 1.530 176.262 174.700 0.052 0.000 1.100 133 T CA 0.668 62.810 62.100 0.070 0.000 1.038 133 T CB -0.373 68.574 68.868 0.132 0.000 0.962 133 T HN 1.550 nan 8.240 nan 0.000 0.516 134 G N 1.548 110.373 108.800 0.041 0.000 2.184 134 G HA2 -0.273 3.687 3.960 0.001 0.000 0.264 134 G HA3 -0.273 3.687 3.960 0.001 0.000 0.264 134 G C 0.041 174.959 174.900 0.030 0.000 0.975 134 G CA 0.440 45.557 45.100 0.028 0.000 0.642 134 G HN 0.597 nan 8.290 nan 0.000 0.536 135 M N 2.194 121.824 119.600 0.050 0.000 2.274 135 M HA 0.396 4.876 4.480 0.001 0.000 0.344 135 M C -1.821 174.513 176.300 0.057 0.000 1.161 135 M CA -1.921 53.409 55.300 0.051 0.000 1.126 135 M CB 1.056 33.707 32.600 0.084 0.000 1.522 135 M HN -0.038 nan 8.290 nan 0.000 0.461 136 P HA 0.228 nan 4.420 nan 0.000 0.272 136 P C -2.679 174.654 177.300 0.055 0.000 1.223 136 P CA -1.228 61.895 63.100 0.038 0.000 0.784 136 P CB -0.670 31.044 31.700 0.023 0.000 0.923 137 P HA 0.286 nan 4.420 nan 0.000 0.266 137 P C 0.336 177.666 177.300 0.050 0.000 1.195 137 P CA 0.831 63.958 63.100 0.045 0.000 0.768 137 P CB 0.055 31.772 31.700 0.028 0.000 0.838 138 G N 2.771 111.608 108.800 0.062 0.000 2.321 138 G HA2 0.225 4.185 3.960 0.001 0.000 0.296 138 G HA3 0.225 4.185 3.960 0.001 0.000 0.296 138 G C -2.588 172.360 174.900 0.080 0.000 1.287 138 G CA -0.707 44.431 45.100 0.064 0.000 0.846 138 G HN 0.119 nan 8.290 nan 0.000 0.508 139 P HA 0.034 nan 4.420 nan 0.000 0.225 139 P C 1.499 178.875 177.300 0.126 0.000 1.148 139 P CA 0.454 63.601 63.100 0.080 0.000 0.779 139 P CB 0.057 31.798 31.700 0.070 0.000 0.780 140 F N 0.467 120.416 119.950 -0.001 0.000 2.269 140 F HA -0.141 4.387 4.527 0.001 0.000 0.301 140 F C 1.816 177.616 175.800 -0.000 0.000 1.082 140 F CA 0.764 58.763 58.000 -0.000 0.000 1.360 140 F CB -0.836 38.164 39.000 -0.001 0.000 1.041 140 F HN -0.188 nan 8.300 nan 0.000 0.512 141 L N 0.535 121.720 121.223 -0.063 0.000 2.012 141 L HA -0.012 4.329 4.340 0.001 0.000 0.210 141 L C 2.513 179.287 176.870 -0.160 0.000 1.073 141 L CA 2.364 57.114 54.840 -0.150 0.000 0.748 141 L CB -1.580 40.448 42.059 -0.051 0.000 0.891 141 L HN 0.155 nan 8.230 nan 0.000 0.431 142 G N -1.445 107.305 108.800 -0.083 0.000 2.432 142 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 142 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 142 G C 1.496 176.343 174.900 -0.087 0.000 1.135 142 G CA 0.750 45.810 45.100 -0.066 0.000 0.767 142 G HN 0.561 nan 8.290 nan 0.000 0.550 143 E N -0.082 120.055 120.200 -0.104 0.000 2.077 143 E HA -0.061 4.290 4.350 0.001 0.000 0.193 143 E C 2.464 178.951 176.600 -0.188 0.000 0.989 143 E CA 0.526 56.872 56.400 -0.090 0.000 0.800 143 E CB -0.182 29.538 29.700 0.034 0.000 0.746 143 E HN 0.443 nan 8.360 nan 0.000 0.452 144 L N 0.679 121.669 121.223 -0.387 0.000 2.017 144 L HA -0.215 4.126 4.340 0.001 0.000 0.208 144 L C 2.578 179.341 176.870 -0.178 0.000 1.073 144 L CA 1.588 56.218 54.840 -0.351 0.000 0.745 144 L CB -0.306 41.469 42.059 -0.473 0.000 0.894 144 L HN 0.052 nan 8.230 nan 0.000 0.432 145 K N -0.211 120.100 120.400 -0.149 0.000 2.103 145 K HA -0.172 4.148 4.320 0.001 0.000 0.207 145 K C 2.221 178.783 176.600 -0.065 0.000 1.048 145 K CA 1.693 57.926 56.287 -0.090 0.000 0.930 145 K CB -0.298 32.158 32.500 -0.073 0.000 0.716 145 K HN 0.399 nan 8.250 nan 0.000 0.444 146 S N 0.592 116.255 115.700 -0.063 0.000 2.474 146 S HA -0.065 4.406 4.470 0.001 0.000 0.235 146 S C 1.690 176.272 174.600 -0.029 0.000 0.997 146 S CA 0.898 59.076 58.200 -0.037 0.000 0.949 146 S CB -0.267 62.917 63.200 -0.026 0.000 0.766 146 S HN 0.181 nan 8.310 nan 0.000 0.517 147 V N -2.922 116.969 119.914 -0.039 0.000 3.214 147 V HA 0.739 4.859 4.120 0.001 0.000 0.330 147 V C 1.168 177.246 176.094 -0.027 0.000 1.403 147 V CA -0.136 62.149 62.300 -0.024 0.000 1.143 147 V CB -0.798 31.016 31.823 -0.015 0.000 1.098 147 V HN 0.707 nan 8.190 nan 0.000 0.463 148 G N 1.209 109.988 108.800 -0.034 0.000 2.137 148 G HA2 -0.218 3.742 3.960 0.001 0.000 0.237 148 G HA3 -0.218 3.742 3.960 0.001 0.000 0.237 148 G C -0.194 174.686 174.900 -0.034 0.000 1.002 148 G CA 0.300 45.382 45.100 -0.029 0.000 0.702 148 G HN 0.637 nan 8.290 nan 0.000 0.515 149 I N 2.450 122.989 120.570 -0.051 0.000 2.328 149 I HA 0.284 4.454 4.170 0.001 0.000 0.287 149 I C -1.801 174.278 176.117 -0.064 0.000 1.012 149 I CA -2.454 58.813 61.300 -0.056 0.000 1.195 149 I CB 1.637 39.594 38.000 -0.071 0.000 1.350 149 I HN -0.103 nan 8.210 nan 0.000 0.464 150 P HA 0.196 nan 4.420 nan 0.000 0.267 150 P C -0.784 176.485 177.300 -0.051 0.000 1.209 150 P CA 0.112 63.186 63.100 -0.043 0.000 0.763 150 P CB 1.157 32.840 31.700 -0.029 0.000 0.816 151 A N 2.417 125.202 122.820 -0.058 0.000 2.606 151 A HA 0.859 5.180 4.320 0.001 0.000 0.293 151 A C -1.435 176.120 177.584 -0.048 0.000 1.082 151 A CA -0.284 51.716 52.037 -0.062 0.000 0.685 151 A CB 1.807 20.744 19.000 -0.106 0.000 1.284 151 A HN 0.641 nan 8.150 nan 0.000 0.408 152 A N 0.361 123.160 122.820 -0.035 0.000 2.599 152 A HA 0.678 4.999 4.320 0.001 0.000 0.290 152 A C -1.458 176.119 177.584 -0.012 0.000 1.101 152 A CA -0.543 51.480 52.037 -0.023 0.000 0.674 152 A CB 0.600 19.590 19.000 -0.017 0.000 1.277 152 A HN 0.880 nan 8.150 nan 0.000 0.419 153 I N 1.557 122.124 120.570 -0.006 0.000 2.396 153 I HA 0.323 4.494 4.170 0.001 0.000 0.289 153 I C 0.056 176.174 176.117 0.003 0.000 1.056 153 I CA 0.470 61.772 61.300 0.003 0.000 1.365 153 I CB -0.023 37.980 38.000 0.005 0.000 1.407 153 I HN 0.641 nan 8.210 nan 0.000 0.509 154 E N 6.107 126.310 120.200 0.006 0.000 2.246 154 E HA 0.330 4.681 4.350 0.001 0.000 0.266 154 E C -0.586 176.018 176.600 0.008 0.000 0.880 154 E CA -0.879 55.524 56.400 0.005 0.000 0.762 154 E CB 1.661 31.363 29.700 0.004 0.000 1.180 154 E HN 0.324 nan 8.360 nan 0.000 0.416 155 K N 1.315 121.718 120.400 0.006 0.000 3.077 155 K HA -0.283 4.038 4.320 0.001 0.000 0.264 155 K C 0.651 177.256 176.600 0.009 0.000 1.008 155 K CA 0.592 56.883 56.287 0.007 0.000 0.740 155 K CB -1.619 30.885 32.500 0.007 0.000 1.273 155 K HN 1.109 nan 8.250 nan 0.000 0.477 156 G N -0.691 108.115 108.800 0.010 0.000 2.168 156 G HA2 -0.332 3.629 3.960 0.001 0.000 0.263 156 G HA3 -0.332 3.629 3.960 0.001 0.000 0.263 156 G C -0.071 174.839 174.900 0.017 0.000 0.977 156 G CA 0.939 46.046 45.100 0.012 0.000 0.659 156 G HN 0.232 nan 8.290 nan 0.000 0.533 157 K N -0.445 119.966 120.400 0.019 0.000 2.444 157 K HA 0.617 4.938 4.320 0.001 0.000 0.252 157 K C 0.350 176.969 176.600 0.032 0.000 0.993 157 K CA -1.143 55.160 56.287 0.028 0.000 0.847 157 K CB 1.621 34.137 32.500 0.027 0.000 1.340 157 K HN 0.150 nan 8.250 nan 0.000 0.446 158 I N 1.837 122.437 120.570 0.050 0.000 2.533 158 I HA 0.133 4.304 4.170 0.001 0.000 0.284 158 I C 0.234 176.375 176.117 0.041 0.000 1.109 158 I CA 0.003 61.333 61.300 0.050 0.000 1.412 158 I CB 0.764 38.823 38.000 0.100 0.000 1.396 158 I HN 0.483 nan 8.210 nan 0.000 0.543 159 A N 7.660 130.490 122.820 0.016 0.000 2.386 159 A HA 0.706 5.027 4.320 0.001 0.000 0.311 159 A C -0.510 177.071 177.584 -0.005 0.000 1.068 159 A CA -0.653 51.392 52.037 0.012 0.000 0.743 159 A CB 1.009 20.015 19.000 0.009 0.000 1.258 159 A HN 0.642 nan 8.150 nan 0.000 0.429 160 I N 2.429 122.999 120.570 -0.000 0.000 2.452 160 I HA 0.073 4.243 4.170 0.001 0.000 0.287 160 I C 1.121 177.232 176.117 -0.010 0.000 1.079 160 I CA -0.075 61.218 61.300 -0.012 0.000 1.387 160 I CB 1.183 39.181 38.000 -0.002 0.000 1.404 160 I HN 0.845 nan 8.210 nan 0.000 0.522 161 K N 5.129 125.518 120.400 -0.017 0.000 2.211 161 K HA -0.080 4.240 4.320 0.001 0.000 0.203 161 K C 0.229 176.823 176.600 -0.009 0.000 1.050 161 K CA 0.996 57.275 56.287 -0.013 0.000 0.945 161 K CB 0.117 32.607 32.500 -0.017 0.000 0.732 161 K HN 0.728 nan 8.250 nan 0.000 0.451 162 E N -0.041 120.153 120.200 -0.009 0.000 2.423 162 E HA 0.168 4.518 4.350 0.001 0.000 0.280 162 E C -1.706 174.891 176.600 -0.005 0.000 1.030 162 E CA -0.971 55.425 56.400 -0.006 0.000 0.812 162 E CB 0.876 30.572 29.700 -0.007 0.000 1.313 162 E HN -0.219 nan 8.360 nan 0.000 0.456 163 D N 1.245 121.644 120.400 -0.002 0.000 2.424 163 D HA 0.235 4.875 4.640 0.001 0.000 0.244 163 D C -0.583 175.715 176.300 -0.002 0.000 1.134 163 D CA 0.604 54.604 54.000 -0.001 0.000 0.881 163 D CB 0.896 41.697 40.800 0.001 0.000 1.191 163 D HN 0.344 nan 8.370 nan 0.000 0.445 164 K N 0.893 121.292 120.400 -0.002 0.000 2.557 164 K HA 0.279 4.599 4.320 0.001 0.000 0.257 164 K C -1.587 175.013 176.600 -0.001 0.000 0.933 164 K CA -0.708 55.577 56.287 -0.003 0.000 0.820 164 K CB 1.614 34.110 32.500 -0.007 0.000 1.330 164 K HN 0.085 nan 8.250 nan 0.000 0.432 165 V N 5.291 125.204 119.914 -0.000 0.000 2.415 165 V HA 0.016 4.136 4.120 0.001 0.000 0.267 165 V C 1.294 177.388 176.094 -0.000 0.000 1.042 165 V CA -0.069 62.232 62.300 0.001 0.000 1.000 165 V CB 0.733 32.557 31.823 0.002 0.000 1.015 165 V HN 0.687 nan 8.190 nan 0.000 0.478 166 V N 3.549 123.464 119.914 0.001 0.000 3.354 166 V HA 0.319 4.440 4.120 0.001 0.000 0.258 166 V C 0.565 176.660 176.094 0.002 0.000 1.159 166 V CA 0.474 62.774 62.300 -0.000 0.000 1.125 166 V CB 0.694 32.517 31.823 0.000 0.000 0.774 166 V HN 0.519 nan 8.190 nan 0.000 0.464 167 V N 0.577 120.493 119.914 0.004 0.000 2.817 167 V HA 0.480 4.600 4.120 0.001 0.000 0.303 167 V C -0.830 175.267 176.094 0.005 0.000 1.151 167 V CA -0.919 61.384 62.300 0.004 0.000 0.929 167 V CB 2.292 34.118 31.823 0.006 0.000 1.030 167 V HN 0.472 nan 8.190 nan 0.000 0.427 168 K N 3.944 124.346 120.400 0.005 0.000 2.118 168 K HA 0.396 4.717 4.320 0.001 0.000 0.264 168 K C -0.188 176.415 176.600 0.006 0.000 1.000 168 K CA -0.626 55.664 56.287 0.005 0.000 0.929 168 K CB 1.068 33.571 32.500 0.004 0.000 1.021 168 K HN 0.670 nan 8.250 nan 0.000 0.463 169 K N 0.700 121.104 120.400 0.006 0.000 2.511 169 K HA -0.112 4.208 4.320 0.001 0.000 0.280 169 K C 0.662 177.267 176.600 0.008 0.000 1.008 169 K CA 1.311 57.602 56.287 0.007 0.000 1.050 169 K CB -0.063 32.442 32.500 0.008 0.000 0.889 169 K HN 0.820 nan 8.250 nan 0.000 0.484 170 G N 2.804 111.609 108.800 0.008 0.000 2.195 170 G HA2 -0.246 3.714 3.960 0.001 0.000 0.246 170 G HA3 -0.246 3.714 3.960 0.001 0.000 0.246 170 G C -0.289 174.616 174.900 0.008 0.000 0.984 170 G CA 0.203 45.308 45.100 0.008 0.000 0.633 170 G HN 0.664 nan 8.290 nan 0.000 0.525 171 E N -0.163 120.041 120.200 0.007 0.000 2.248 171 E HA 0.541 4.891 4.350 0.001 0.000 0.272 171 E C 0.095 176.700 176.600 0.007 0.000 1.008 171 E CA -0.685 55.719 56.400 0.007 0.000 0.856 171 E CB 2.728 32.432 29.700 0.005 0.000 1.120 171 E HN 0.192 nan 8.360 nan 0.000 0.397 172 V N 2.941 122.859 119.914 0.007 0.000 2.715 172 V HA 0.039 4.159 4.120 0.001 0.000 0.299 172 V C -0.451 175.648 176.094 0.008 0.000 1.054 172 V CA -0.155 62.149 62.300 0.008 0.000 1.077 172 V CB 1.114 32.941 31.823 0.007 0.000 0.972 172 V HN 0.349 nan 8.190 nan 0.000 0.484 173 V N 7.706 127.625 119.914 0.009 0.000 2.385 173 V HA 0.310 4.431 4.120 0.001 0.000 0.269 173 V C 0.553 176.653 176.094 0.010 0.000 1.043 173 V CA -0.010 62.296 62.300 0.010 0.000 0.906 173 V CB 1.284 33.114 31.823 0.011 0.000 0.995 173 V HN 1.102 nan 8.190 nan 0.000 0.467 174 S N 5.873 121.579 115.700 0.010 0.000 2.573 174 S HA 0.197 4.668 4.470 0.001 0.000 0.277 174 S C -1.598 173.010 174.600 0.013 0.000 1.346 174 S CA -0.688 57.518 58.200 0.010 0.000 1.034 174 S CB 0.924 64.129 63.200 0.009 0.000 0.879 174 S HN 0.525 nan 8.310 nan 0.000 0.528 175 P HA -0.096 nan 4.420 nan 0.000 0.215 175 P C 1.407 178.719 177.300 0.020 0.000 1.153 175 P CA 1.258 64.368 63.100 0.015 0.000 0.853 175 P CB 0.074 31.782 31.700 0.013 0.000 0.788 176 K N -0.600 119.812 120.400 0.020 0.000 2.097 176 K HA -0.132 4.189 4.320 0.001 0.000 0.205 176 K C 1.942 178.562 176.600 0.033 0.000 1.050 176 K CA 0.879 57.182 56.287 0.028 0.000 0.938 176 K CB -0.668 31.846 32.500 0.023 0.000 0.718 176 K HN -0.044 nan 8.250 nan 0.000 0.442 177 L N 1.006 122.243 121.223 0.024 0.000 2.046 177 L HA -0.093 4.248 4.340 0.001 0.000 0.208 177 L C 2.121 179.011 176.870 0.034 0.000 1.077 177 L CA 2.067 56.922 54.840 0.025 0.000 0.747 177 L CB -0.734 41.334 42.059 0.015 0.000 0.896 177 L HN 0.182 nan 8.230 nan 0.000 0.432 178 A N -0.503 122.334 122.820 0.029 0.000 1.933 178 A HA -0.074 4.247 4.320 0.001 0.000 0.218 178 A C 2.450 180.057 177.584 0.037 0.000 1.175 178 A CA 1.739 53.793 52.037 0.029 0.000 0.628 178 A CB -1.109 17.904 19.000 0.021 0.000 0.814 178 A HN 0.587 nan 8.150 nan 0.000 0.444 179 A N -0.604 122.241 122.820 0.042 0.000 1.898 179 A HA 0.028 4.348 4.320 0.001 0.000 0.216 179 A C 2.225 179.858 177.584 0.082 0.000 1.181 179 A CA 1.732 53.799 52.037 0.049 0.000 0.620 179 A CB -0.852 18.176 19.000 0.047 0.000 0.819 179 A HN 0.367 nan 8.150 nan 0.000 0.442 180 V N 0.159 120.143 119.914 0.116 0.000 2.307 180 V HA -0.238 3.882 4.120 0.001 0.000 0.245 180 V C 2.562 178.763 176.094 0.178 0.000 1.045 180 V CA 1.868 64.292 62.300 0.207 0.000 1.024 180 V CB -0.782 31.131 31.823 0.151 0.000 0.651 180 V HN 0.563 nan 8.190 nan 0.000 0.449 181 L N 0.036 121.319 121.223 0.101 0.000 2.042 181 L HA -0.218 4.122 4.340 0.001 0.000 0.210 181 L C 2.415 179.323 176.870 0.063 0.000 1.076 181 L CA 1.950 56.836 54.840 0.077 0.000 0.749 181 L CB -0.660 41.426 42.059 0.047 0.000 0.893 181 L HN 0.389 nan 8.230 nan 0.000 0.432 182 D N 0.142 120.570 120.400 0.047 0.000 2.117 182 D HA -0.210 4.430 4.640 0.001 0.000 0.198 182 D C 2.296 178.600 176.300 0.006 0.000 0.982 182 D CA 1.091 55.103 54.000 0.022 0.000 0.828 182 D CB 0.054 40.861 40.800 0.012 0.000 0.967 182 D HN 0.039 nan 8.370 nan 0.000 0.464 183 R N -0.377 120.127 120.500 0.007 0.000 2.152 183 R HA -0.004 4.336 4.340 0.001 0.000 0.232 183 R C 2.079 178.345 176.300 -0.057 0.000 1.117 183 R CA 0.683 56.733 56.100 -0.082 0.000 0.981 183 R CB -0.135 30.049 30.300 -0.192 0.000 0.870 183 R HN 0.258 nan 8.270 nan 0.000 0.451 184 L N -0.637 120.627 121.223 0.069 0.000 2.554 184 L HA 0.147 4.487 4.340 0.001 0.000 0.226 184 L C 1.181 178.076 176.870 0.041 0.000 1.137 184 L CA 0.595 55.492 54.840 0.094 0.000 0.863 184 L CB 0.186 42.332 42.059 0.145 0.000 0.985 184 L HN 0.566 nan 8.230 nan 0.000 0.451 185 G N 0.819 109.630 108.800 0.019 0.000 2.148 185 G HA2 -0.289 3.672 3.960 0.001 0.000 0.254 185 G HA3 -0.289 3.672 3.960 0.001 0.000 0.254 185 G C 0.267 175.176 174.900 0.015 0.000 0.981 185 G CA -0.164 44.941 45.100 0.009 0.000 0.670 185 G HN 0.300 nan 8.290 nan 0.000 0.528 186 I N 0.325 120.909 120.570 0.025 0.000 2.496 186 I HA 0.289 4.459 4.170 0.001 0.000 0.285 186 I C 0.602 176.728 176.117 0.016 0.000 1.080 186 I CA 0.357 61.671 61.300 0.022 0.000 1.404 186 I CB 0.934 38.951 38.000 0.029 0.000 1.403 186 I HN -0.013 nan 8.210 nan 0.000 0.539 187 K N 7.921 128.328 120.400 0.011 0.000 2.687 187 K HA 0.271 4.591 4.320 0.001 0.000 0.197 187 K C -2.145 174.459 176.600 0.007 0.000 1.049 187 K CA -1.106 55.185 56.287 0.008 0.000 1.030 187 K CB 1.395 33.898 32.500 0.004 0.000 1.261 187 K HN 0.363 nan 8.250 nan 0.000 0.565 188 P HA 0.049 nan 4.420 nan 0.000 0.261 188 P C 0.157 177.461 177.300 0.006 0.000 1.268 188 P CA 0.123 63.227 63.100 0.008 0.000 0.833 188 P CB 0.039 31.745 31.700 0.010 0.000 1.231 189 I N -3.368 117.205 120.570 0.005 0.000 2.982 189 I HA 0.637 4.807 4.170 0.001 0.000 0.312 189 I C -0.575 175.543 176.117 0.001 0.000 1.041 189 I CA -1.338 59.965 61.300 0.004 0.000 1.053 189 I CB 1.786 39.789 38.000 0.005 0.000 1.248 189 I HN -0.445 nan 8.210 nan 0.000 0.471 190 K N 3.918 124.317 120.400 -0.001 0.000 2.358 190 K HA 0.514 4.834 4.320 0.001 0.000 0.260 190 K C -0.871 175.724 176.600 -0.008 0.000 0.956 190 K CA -0.599 55.685 56.287 -0.006 0.000 0.834 190 K CB 2.170 34.665 32.500 -0.009 0.000 1.102 190 K HN 0.669 nan 8.250 nan 0.000 0.431 191 V N -0.868 119.040 119.914 -0.010 0.000 2.581 191 V HA 0.994 5.114 4.120 0.001 0.000 0.303 191 V C 0.237 176.319 176.094 -0.019 0.000 1.041 191 V CA -0.586 61.708 62.300 -0.011 0.000 0.907 191 V CB 1.635 33.454 31.823 -0.007 0.000 0.994 191 V HN 0.764 nan 8.190 nan 0.000 0.442 192 G N 2.471 111.257 108.800 -0.024 0.000 2.727 192 G HA2 0.607 4.567 3.960 0.001 0.000 0.289 192 G HA3 0.607 4.567 3.960 0.001 0.000 0.289 192 G C -1.338 173.543 174.900 -0.032 0.000 1.418 192 G CA -1.235 43.843 45.100 -0.035 0.000 0.818 192 G HN 0.884 nan 8.290 nan 0.000 0.486 193 L N 2.093 123.292 121.223 -0.039 0.000 2.282 193 L HA 0.280 4.621 4.340 0.001 0.000 0.287 193 L C -0.393 176.453 176.870 -0.040 0.000 1.075 193 L CA -0.926 53.896 54.840 -0.030 0.000 0.839 193 L CB 0.321 42.364 42.059 -0.026 0.000 1.219 193 L HN 0.269 nan 8.230 nan 0.000 0.434 194 N N 4.107 122.794 118.700 -0.022 0.000 2.470 194 N HA 0.294 5.034 4.740 0.001 0.000 0.268 194 N C -0.076 175.437 175.510 0.004 0.000 1.136 194 N CA -0.080 52.962 53.050 -0.013 0.000 0.961 194 N CB 1.482 39.975 38.487 0.010 0.000 1.067 194 N HN 0.454 nan 8.380 nan 0.000 0.468 195 I N 2.962 123.540 120.570 0.013 0.000 2.471 195 I HA -0.035 4.135 4.170 0.001 0.000 0.286 195 I C 1.455 177.586 176.117 0.023 0.000 1.079 195 I CA -0.069 61.245 61.300 0.024 0.000 1.398 195 I CB 0.713 38.749 38.000 0.060 0.000 1.403 195 I HN 0.397 nan 8.210 nan 0.000 0.530 196 L N 6.449 127.668 121.223 -0.006 0.000 2.253 196 L HA 0.381 4.721 4.340 0.001 0.000 0.205 196 L C 0.746 177.477 176.870 -0.231 0.000 1.078 196 L CA 0.291 55.121 54.840 -0.016 0.000 0.805 196 L CB -0.081 42.020 42.059 0.070 0.000 0.963 196 L HN 0.746 nan 8.230 nan 0.000 0.459 197 A N -0.830 121.824 122.820 -0.276 0.000 2.597 197 A HA 0.661 4.981 4.320 0.001 0.000 0.292 197 A C -1.589 175.890 177.584 -0.174 0.000 1.057 197 A CA -0.435 51.345 52.037 -0.429 0.000 0.674 197 A CB 1.435 19.792 19.000 -1.071 0.000 1.278 197 A HN -0.220 nan 8.150 nan 0.000 0.416 198 V N 1.054 120.916 119.914 -0.087 0.000 2.760 198 V HA 0.545 4.666 4.120 0.001 0.000 0.309 198 V C -1.159 175.023 176.094 0.147 0.000 1.077 198 V CA -0.522 61.796 62.300 0.030 0.000 0.910 198 V CB 1.784 33.605 31.823 -0.003 0.000 1.008 198 V HN 0.998 nan 8.190 nan 0.000 0.424 199 Y N 3.157 123.480 120.300 0.038 0.000 2.377 199 Y HA 0.736 5.287 4.550 0.001 0.000 0.339 199 Y C -0.201 175.756 175.900 0.095 0.000 1.011 199 Y CA -0.237 57.897 58.100 0.056 0.000 1.093 199 Y CB 1.493 39.965 38.460 0.021 0.000 1.201 199 Y HN 0.767 nan 8.280 nan 0.000 0.455 200 E N 5.166 125.016 120.200 -0.583 0.000 2.311 200 E HA 0.159 4.509 4.350 0.001 0.000 0.281 200 E C -1.417 174.855 176.600 -0.546 0.000 0.905 200 E CA -0.583 55.566 56.400 -0.418 0.000 0.778 200 E CB 1.151 30.825 29.700 -0.043 0.000 1.240 200 E HN 0.770 nan 8.360 nan 0.000 0.410 201 D N 3.556 123.686 120.400 -0.450 0.000 2.697 201 D HA -0.205 4.436 4.640 0.001 0.000 0.235 201 D C 0.666 176.824 176.300 -0.237 0.000 1.167 201 D CA 2.458 56.329 54.000 -0.215 0.000 0.656 201 D CB -1.178 39.573 40.800 -0.080 0.000 1.025 201 D HN 0.999 nan 8.370 nan 0.000 0.419 202 G N -0.762 107.841 108.800 -0.328 0.000 2.184 202 G HA2 -0.294 3.667 3.960 0.001 0.000 0.264 202 G HA3 -0.294 3.667 3.960 0.001 0.000 0.264 202 G C 0.493 175.322 174.900 -0.118 0.000 0.975 202 G CA 0.369 45.444 45.100 -0.041 0.000 0.642 202 G HN 0.641 nan 8.290 nan 0.000 0.536 203 I N 1.202 121.555 120.570 -0.362 0.000 2.509 203 I HA 0.487 4.657 4.170 0.001 0.000 0.293 203 I C -0.082 175.786 176.117 -0.415 0.000 1.020 203 I CA -1.297 59.781 61.300 -0.370 0.000 1.088 203 I CB 1.763 39.468 38.000 -0.492 0.000 1.267 203 I HN -0.177 nan 8.210 nan 0.000 0.430 204 I N 5.823 126.202 120.570 -0.318 0.000 2.339 204 I HA 0.292 4.462 4.170 0.001 0.000 0.290 204 I C -0.759 175.127 176.117 -0.383 0.000 0.994 204 I CA -0.557 60.626 61.300 -0.196 0.000 1.191 204 I CB 0.862 38.859 38.000 -0.006 0.000 1.343 204 I HN 0.403 nan 8.210 nan 0.000 0.458 205 Y N 3.889 124.111 120.300 -0.129 0.000 2.341 205 Y HA 0.397 4.948 4.550 0.001 0.000 0.337 205 Y C 1.120 176.896 175.900 -0.206 0.000 1.014 205 Y CA -0.680 57.312 58.100 -0.180 0.000 1.111 205 Y CB 1.651 39.934 38.460 -0.295 0.000 1.194 205 Y HN 0.561 nan 8.280 nan 0.000 0.462 206 T N -0.257 114.281 114.554 -0.027 0.000 2.944 206 T HA 0.316 4.667 4.350 0.001 0.000 0.284 206 T C -2.152 172.512 174.700 -0.060 0.000 1.010 206 T CA -2.416 59.641 62.100 -0.071 0.000 1.025 206 T CB 1.796 70.662 68.868 -0.004 0.000 1.079 206 T HN 0.242 nan 8.240 nan 0.000 0.516 207 P HA -0.097 nan 4.420 nan 0.000 0.216 207 P C 0.966 178.214 177.300 -0.087 0.000 1.153 207 P CA 1.079 64.157 63.100 -0.036 0.000 0.858 207 P CB -0.037 31.691 31.700 0.046 0.000 0.789 208 D N -1.187 119.195 120.400 -0.030 0.000 2.149 208 D HA -0.109 4.532 4.640 0.001 0.000 0.198 208 D C 1.935 178.214 176.300 -0.035 0.000 0.990 208 D CA 0.969 54.955 54.000 -0.023 0.000 0.839 208 D CB -0.721 40.086 40.800 0.011 0.000 0.948 208 D HN 0.015 nan 8.370 nan 0.000 0.460 209 V N 0.519 120.422 119.914 -0.019 0.000 2.407 209 V HA -0.113 4.008 4.120 0.001 0.000 0.245 209 V C 2.477 178.586 176.094 0.026 0.000 1.041 209 V CA 0.799 63.127 62.300 0.047 0.000 1.040 209 V CB -0.276 31.619 31.823 0.119 0.000 0.671 209 V HN 0.185 nan 8.190 nan 0.000 0.455 210 L N -0.424 120.679 121.223 -0.200 0.000 2.201 210 L HA -0.148 4.192 4.340 0.001 0.000 0.212 210 L C 2.460 178.987 176.870 -0.571 0.000 1.105 210 L CA 1.379 55.957 54.840 -0.436 0.000 0.775 210 L CB -0.583 41.133 42.059 -0.573 0.000 0.913 210 L HN 0.293 nan 8.230 nan 0.000 0.440 211 K N -0.437 119.617 120.400 -0.576 0.000 2.147 211 K HA -0.111 4.209 4.320 0.001 0.000 0.205 211 K C 2.002 178.509 176.600 -0.155 0.000 1.049 211 K CA 1.008 57.007 56.287 -0.481 0.000 0.936 211 K CB -0.045 32.326 32.500 -0.214 0.000 0.722 211 K HN 0.126 nan 8.250 nan 0.000 0.446 212 V N 0.579 120.458 119.914 -0.059 0.000 2.331 212 V HA -0.130 3.990 4.120 0.001 0.000 0.242 212 V C 0.742 176.831 176.094 -0.008 0.000 1.034 212 V CA 0.784 63.078 62.300 -0.010 0.000 1.027 212 V CB -0.542 31.283 31.823 0.004 0.000 0.667 212 V HN 0.518 nan 8.190 nan 0.000 0.457 213 D N 0.000 120.414 120.400 0.024 0.000 6.856 213 D HA 0.000 4.640 4.640 0.001 0.000 0.175 213 D CA 0.000 53.888 54.000 -0.187 0.000 0.868 213 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683