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 2o3t_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.285 176.300 -0.025 0.000 0.893 45 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 45 R CB 0.000 30.059 30.300 -0.401 0.000 0.687 46 W N 0.847 122.143 121.300 -0.006 0.000 3.220 46 W HA 0.447 5.097 4.660 -0.016 0.000 0.328 46 W C 0.106 176.619 176.519 -0.011 0.000 1.205 46 W CA -0.462 56.880 57.345 -0.005 0.000 1.773 46 W CB 0.405 29.863 29.460 -0.005 0.000 1.086 46 W HN -0.055 nan 8.180 nan 0.000 0.622 47 R N 1.980 122.247 120.500 -0.388 0.000 2.604 47 R HA 0.418 4.749 4.340 -0.015 0.000 0.287 47 R C -0.383 175.811 176.300 -0.177 0.000 0.970 47 R CA -0.678 55.275 56.100 -0.244 0.000 0.946 47 R CB 1.737 31.811 30.300 -0.377 0.000 1.127 47 R HN 0.137 nan 8.270 nan 0.000 0.473 48 Q N -0.206 119.525 119.800 -0.115 0.000 2.306 48 Q HA 0.261 4.592 4.340 -0.015 0.000 0.265 48 Q C 0.421 176.288 176.000 -0.222 0.000 1.022 48 Q CA -0.528 55.200 55.803 -0.124 0.000 0.853 48 Q CB 2.209 30.928 28.738 -0.032 0.000 1.327 48 Q HN 0.517 nan 8.270 nan 0.000 0.449 49 T N 0.326 114.655 114.554 -0.375 0.000 2.857 49 T HA -0.051 4.290 4.350 -0.015 0.000 0.266 49 T C -0.200 173.984 174.700 -0.860 0.000 1.048 49 T CA 1.256 62.882 62.100 -0.791 0.000 1.139 49 T CB 0.061 68.220 68.868 -1.181 0.000 0.874 49 T HN 0.439 nan 8.240 nan 0.000 0.455 50 W N -0.717 120.571 121.300 -0.020 0.000 2.850 50 W HA 0.532 5.180 4.660 -0.021 0.000 0.349 50 W C 1.091 177.609 176.519 -0.003 0.000 1.133 50 W CA -0.969 56.368 57.345 -0.013 0.000 1.117 50 W CB 1.263 30.709 29.460 -0.024 0.000 1.442 50 W HN -0.342 nan 8.180 nan 0.000 0.575 51 S N 0.044 115.922 115.700 0.295 0.000 2.503 51 S HA 0.150 4.611 4.470 -0.015 0.000 0.217 51 S C 0.663 175.340 174.600 0.128 0.000 0.999 51 S CA 0.166 58.462 58.200 0.161 0.000 0.914 51 S CB -0.080 63.198 63.200 0.130 0.000 0.782 51 S HN 0.540 nan 8.310 nan 0.000 0.520 52 G N 2.172 111.051 108.800 0.132 0.000 2.504 52 G HA2 0.504 4.455 3.960 -0.015 0.000 0.288 52 G HA3 0.504 4.455 3.960 -0.015 0.000 0.288 52 G C -3.032 171.910 174.900 0.069 0.000 1.182 52 G CA -1.546 43.598 45.100 0.073 0.000 0.894 52 G HN 0.045 nan 8.290 nan 0.000 0.521 53 P HA 0.157 nan 4.420 nan 0.000 0.268 53 P C 0.725 178.045 177.300 0.033 0.000 1.208 53 P CA 0.155 63.282 63.100 0.045 0.000 0.777 53 P CB 0.725 32.446 31.700 0.034 0.000 0.875 54 G N 1.119 109.954 108.800 0.059 0.000 2.563 54 G HA2 0.263 4.214 3.960 -0.015 0.000 0.283 54 G HA3 0.263 4.214 3.960 -0.015 0.000 0.283 54 G C -0.490 174.420 174.900 0.017 0.000 1.309 54 G CA -0.343 44.788 45.100 0.052 0.000 1.022 54 G HN 0.380 nan 8.290 nan 0.000 0.501 55 T N 0.918 115.453 114.554 -0.032 0.000 2.940 55 T HA 0.253 4.594 4.350 -0.015 0.000 0.309 55 T C 0.765 175.555 174.700 0.150 0.000 1.056 55 T CA 0.308 62.350 62.100 -0.097 0.000 1.137 55 T CB 0.379 69.028 68.868 -0.366 0.000 0.976 55 T HN 0.447 nan 8.240 nan 0.000 0.547 56 T N 4.606 119.252 114.554 0.154 0.000 2.934 56 T HA 0.092 4.433 4.350 -0.015 0.000 0.306 56 T C 0.797 175.713 174.700 0.361 0.000 1.042 56 T CA -0.339 61.911 62.100 0.250 0.000 1.145 56 T CB 0.124 69.163 68.868 0.286 0.000 0.982 56 T HN 0.579 nan 8.240 nan 0.000 0.544 57 K N 2.996 123.543 120.400 0.244 0.000 2.527 57 K HA 0.047 4.358 4.320 -0.015 0.000 0.278 57 K C 0.176 176.869 176.600 0.155 0.000 0.981 57 K CA -0.212 56.162 56.287 0.146 0.000 1.009 57 K CB 0.288 32.805 32.500 0.028 0.000 0.895 57 K HN 0.611 nan 8.250 nan 0.000 0.493 58 R N 0.628 121.183 120.500 0.093 0.000 3.641 58 R HA -0.237 4.094 4.340 -0.015 0.000 0.286 58 R C 0.553 176.913 176.300 0.099 0.000 1.153 58 R CA 0.665 56.800 56.100 0.058 0.000 0.775 58 R CB -2.163 28.126 30.300 -0.018 0.000 1.215 58 R HN 0.786 nan 8.270 nan 0.000 0.474 59 F N 1.722 121.741 119.950 0.115 0.000 2.091 59 F HA -0.132 4.387 4.527 -0.013 0.000 0.299 59 F C -0.697 174.940 175.800 -0.273 0.000 1.103 59 F CA 1.903 59.902 58.000 -0.002 0.000 1.228 59 F CB -0.649 38.418 39.000 0.113 0.000 0.984 59 F HN 0.033 nan 8.300 nan 0.000 0.477 60 P HA -0.163 nan 4.420 nan 0.000 0.215 60 P C 1.239 177.956 177.300 -0.972 0.000 1.157 60 P CA 2.175 64.575 63.100 -1.166 0.000 0.868 60 P CB -0.050 31.316 31.700 -0.557 0.000 0.788 61 E N -1.127 118.777 120.200 -0.492 0.000 2.077 61 E HA -0.123 4.218 4.350 -0.015 0.000 0.193 61 E C 1.973 178.372 176.600 -0.335 0.000 0.989 61 E CA 1.620 57.810 56.400 -0.351 0.000 0.800 61 E CB -1.181 28.404 29.700 -0.192 0.000 0.746 61 E HN 0.215 nan 8.360 nan 0.000 0.452 62 T N 0.227 114.584 114.554 -0.328 0.000 2.737 62 T HA -0.118 4.223 4.350 -0.015 0.000 0.265 62 T C 2.032 176.528 174.700 -0.339 0.000 1.038 62 T CA 1.185 63.127 62.100 -0.262 0.000 1.144 62 T CB -0.280 68.484 68.868 -0.173 0.000 0.866 62 T HN -0.030 nan 8.240 nan 0.000 0.434 63 V N 1.336 120.885 119.914 -0.607 0.000 2.295 63 V HA -0.100 4.011 4.120 -0.015 0.000 0.246 63 V C 2.414 178.318 176.094 -0.315 0.000 1.049 63 V CA 1.267 63.242 62.300 -0.542 0.000 1.024 63 V CB -0.650 30.647 31.823 -0.877 0.000 0.648 63 V HN 0.297 nan 8.190 nan 0.000 0.447 64 L N 0.611 121.577 121.223 -0.427 0.000 2.042 64 L HA -0.128 4.203 4.340 -0.015 0.000 0.210 64 L C 2.461 179.259 176.870 -0.121 0.000 1.076 64 L CA 2.346 57.042 54.840 -0.241 0.000 0.749 64 L CB -0.797 41.069 42.059 -0.322 0.000 0.893 64 L HN 0.251 nan 8.230 nan 0.000 0.432 65 A N -0.794 121.946 122.820 -0.134 0.000 1.930 65 A HA -0.198 4.113 4.320 -0.015 0.000 0.217 65 A C 2.402 180.006 177.584 0.033 0.000 1.175 65 A CA 1.614 53.621 52.037 -0.050 0.000 0.627 65 A CB -0.499 18.465 19.000 -0.060 0.000 0.815 65 A HN 0.466 nan 8.150 nan 0.000 0.443 66 R N -1.296 119.234 120.500 0.049 0.000 2.081 66 R HA -0.140 4.191 4.340 -0.015 0.000 0.235 66 R C 2.357 178.821 176.300 0.273 0.000 1.131 66 R CA 1.368 57.609 56.100 0.235 0.000 0.960 66 R CB -0.860 29.552 30.300 0.187 0.000 0.856 66 R HN 0.657 nan 8.270 nan 0.000 0.436 67 c N 0.370 119.052 118.600 0.136 0.000 2.432 67 c HA -0.082 4.480 4.570 -0.015 0.000 0.277 67 c C 2.622 176.776 174.090 0.106 0.000 1.249 67 c CA 0.736 57.133 56.329 0.114 0.000 1.725 67 c CB -0.737 41.814 42.510 0.069 0.000 2.028 67 c HN 0.291 nan 8.230 nan 0.000 0.477 68 V N 1.110 121.064 119.914 0.068 0.000 2.287 68 V HA -0.240 3.871 4.120 -0.015 0.000 0.248 68 V C 2.590 178.718 176.094 0.056 0.000 1.053 68 V CA 2.488 64.816 62.300 0.047 0.000 1.027 68 V CB -0.834 31.000 31.823 0.019 0.000 0.646 68 V HN 0.628 nan 8.190 nan 0.000 0.447 69 K N -1.060 119.393 120.400 0.088 0.000 2.097 69 K HA -0.229 4.082 4.320 -0.015 0.000 0.205 69 K C 2.229 178.843 176.600 0.024 0.000 1.050 69 K CA 1.719 58.054 56.287 0.079 0.000 0.938 69 K CB -0.335 32.257 32.500 0.153 0.000 0.718 69 K HN 0.518 nan 8.250 nan 0.000 0.442 70 Y N 1.571 121.809 120.300 -0.104 0.000 2.145 70 Y HA -0.255 4.287 4.550 -0.014 0.000 0.286 70 Y C 2.376 178.234 175.900 -0.069 0.000 1.145 70 Y CA 2.469 60.420 58.100 -0.249 0.000 1.148 70 Y CB -0.427 37.806 38.460 -0.378 0.000 0.981 70 Y HN 0.278 nan 8.280 nan 0.000 0.507 71 T N -2.613 112.003 114.554 0.103 0.000 2.995 71 T HA -0.115 4.226 4.350 -0.015 0.000 0.269 71 T C 1.524 176.205 174.700 -0.033 0.000 1.091 71 T CA 1.390 63.520 62.100 0.050 0.000 1.128 71 T CB -0.321 68.576 68.868 0.048 0.000 0.891 71 T HN 0.466 nan 8.240 nan 0.000 0.492 72 E N 0.926 121.095 120.200 -0.052 0.000 2.047 72 E HA 0.031 4.372 4.350 -0.015 0.000 0.191 72 E C 2.083 178.598 176.600 -0.141 0.000 0.987 72 E CA 1.114 57.471 56.400 -0.072 0.000 0.799 72 E CB -0.247 29.423 29.700 -0.050 0.000 0.752 72 E HN 0.536 nan 8.360 nan 0.000 0.449 73 I N -0.085 120.342 120.570 -0.238 0.000 2.353 73 I HA -0.166 3.995 4.170 -0.015 0.000 0.248 73 I C 0.466 176.242 176.117 -0.568 0.000 1.119 73 I CA 0.919 61.972 61.300 -0.410 0.000 1.417 73 I CB -0.007 37.672 38.000 -0.534 0.000 1.078 73 I HN 0.032 nan 8.210 nan 0.000 0.421 74 H N 0.347 119.212 119.070 -0.340 0.000 2.632 74 H HA 0.195 4.742 4.556 -0.015 0.000 0.258 74 H C -1.890 173.358 175.328 -0.134 0.000 1.278 74 H CA -1.641 54.233 56.048 -0.290 0.000 1.352 74 H CB 0.612 30.047 29.762 -0.545 0.000 1.418 74 H HN -0.062 nan 8.280 nan 0.000 0.513 75 P HA -0.217 nan 4.420 nan 0.000 0.219 75 P C 1.566 178.906 177.300 0.066 0.000 1.146 75 P CA 0.951 64.063 63.100 0.019 0.000 0.808 75 P CB 0.418 32.121 31.700 0.005 0.000 0.779 76 E N -0.751 119.503 120.200 0.090 0.000 2.409 76 E HA -0.130 4.211 4.350 -0.015 0.000 0.198 76 E C 1.058 177.780 176.600 0.204 0.000 1.024 76 E CA 1.064 57.540 56.400 0.127 0.000 0.861 76 E CB -0.630 29.130 29.700 0.101 0.000 0.788 76 E HN 0.235 nan 8.360 nan 0.000 0.521 77 M N 0.442 120.125 119.600 0.139 0.000 2.404 77 M HA 0.230 4.701 4.480 -0.015 0.000 0.271 77 M C 1.182 177.386 176.300 -0.159 0.000 1.128 77 M CA -0.017 55.294 55.300 0.020 0.000 0.982 77 M CB 0.079 32.760 32.600 0.134 0.000 1.445 77 M HN 0.034 nan 8.290 nan 0.000 0.495 78 R N 0.106 120.598 120.500 -0.015 0.000 2.316 78 R HA -0.060 4.271 4.340 -0.015 0.000 0.202 78 R C 1.784 178.062 176.300 -0.038 0.000 1.029 78 R CA 0.692 56.777 56.100 -0.025 0.000 1.018 78 R CB -0.297 30.016 30.300 0.023 0.000 0.888 78 R HN 0.542 nan 8.270 nan 0.000 0.471 79 H N -1.174 117.919 119.070 0.039 0.000 2.561 79 H HA 0.057 4.604 4.556 -0.015 0.000 0.278 79 H C 0.331 175.679 175.328 0.034 0.000 1.014 79 H CA 0.202 56.269 56.048 0.031 0.000 1.211 79 H CB -0.322 29.456 29.762 0.026 0.000 1.365 79 H HN -0.100 nan 8.280 nan 0.000 0.594 80 V N 2.192 121.888 119.914 -0.363 0.000 2.583 80 V HA -0.007 4.104 4.120 -0.015 0.000 0.287 80 V C -0.087 175.974 176.094 -0.055 0.000 1.051 80 V CA -0.180 61.996 62.300 -0.206 0.000 1.010 80 V CB 1.401 33.074 31.823 -0.249 0.000 0.988 80 V HN 0.342 nan 8.190 nan 0.000 0.478 81 D N 3.040 123.437 120.400 -0.005 0.000 2.359 81 D HA 0.239 4.870 4.640 -0.015 0.000 0.230 81 D C 0.786 177.107 176.300 0.034 0.000 1.118 81 D CA -0.327 53.684 54.000 0.019 0.000 0.844 81 D CB 1.039 41.858 40.800 0.032 0.000 1.059 81 D HN 0.554 nan 8.370 nan 0.000 0.493 82 c N 2.884 121.506 118.600 0.037 0.000 2.422 82 c HA -0.095 4.466 4.570 -0.015 0.000 0.279 82 c C 2.359 176.511 174.090 0.104 0.000 1.305 82 c CA 0.348 56.713 56.329 0.060 0.000 1.757 82 c CB -0.668 41.868 42.510 0.044 0.000 1.962 82 c HN 0.751 nan 8.230 nan 0.000 0.499 83 Q N 1.420 121.275 119.800 0.092 0.000 2.084 83 Q HA -0.125 4.207 4.340 -0.015 0.000 0.202 83 Q C 2.226 178.310 176.000 0.140 0.000 0.978 83 Q CA 2.224 58.108 55.803 0.134 0.000 0.844 83 Q CB -0.351 28.443 28.738 0.093 0.000 0.898 83 Q HN 0.604 nan 8.270 nan 0.000 0.426 84 S N -0.847 114.905 115.700 0.086 0.000 2.368 84 S HA -0.108 4.353 4.470 -0.015 0.000 0.225 84 S C 1.913 176.553 174.600 0.067 0.000 1.030 84 S CA 1.133 59.368 58.200 0.058 0.000 0.999 84 S CB -0.369 62.856 63.200 0.042 0.000 0.844 84 S HN 0.264 nan 8.310 nan 0.000 0.459 85 V N 1.505 121.477 119.914 0.097 0.000 2.287 85 V HA -0.210 3.901 4.120 -0.015 0.000 0.248 85 V C 1.955 178.173 176.094 0.206 0.000 1.053 85 V CA 1.767 64.141 62.300 0.124 0.000 1.027 85 V CB -0.731 31.163 31.823 0.117 0.000 0.646 85 V HN 0.744 nan 8.190 nan 0.000 0.447 86 W N 1.217 122.545 121.300 0.047 0.000 2.358 86 W HA -0.206 4.445 4.660 -0.015 0.000 0.303 86 W C 2.044 178.594 176.519 0.052 0.000 1.208 86 W CA 1.818 59.181 57.345 0.029 0.000 1.274 86 W CB -0.200 29.229 29.460 -0.051 0.000 1.138 86 W HN 0.348 nan 8.180 nan 0.000 0.515 87 D N 0.775 121.062 120.400 -0.188 0.000 2.144 87 D HA -0.146 4.485 4.640 -0.015 0.000 0.199 87 D C 2.359 178.502 176.300 -0.261 0.000 0.984 87 D CA 1.962 55.773 54.000 -0.315 0.000 0.834 87 D CB -0.753 39.977 40.800 -0.117 0.000 0.955 87 D HN 0.214 nan 8.370 nan 0.000 0.465 88 A N 0.207 122.961 122.820 -0.109 0.000 1.929 88 A HA -0.132 4.179 4.320 -0.015 0.000 0.216 88 A C 2.009 179.581 177.584 -0.019 0.000 1.176 88 A CA 0.630 52.632 52.037 -0.058 0.000 0.628 88 A CB -0.707 18.292 19.000 -0.002 0.000 0.816 88 A HN 0.148 nan 8.150 nan 0.000 0.444 89 F N 0.792 120.640 119.950 -0.170 0.000 2.084 89 F HA -0.089 4.429 4.527 -0.016 0.000 0.296 89 F C 2.162 177.833 175.800 -0.216 0.000 1.111 89 F CA 1.818 59.766 58.000 -0.087 0.000 1.224 89 F CB -0.573 38.392 39.000 -0.059 0.000 0.991 89 F HN 0.232 nan 8.300 nan 0.000 0.471 90 K N -0.244 119.859 120.400 -0.496 0.000 2.074 90 K HA -0.154 4.158 4.320 -0.015 0.000 0.209 90 K C 2.261 178.471 176.600 -0.650 0.000 1.048 90 K CA 1.538 57.301 56.287 -0.872 0.000 0.926 90 K CB -0.872 30.879 32.500 -1.248 0.000 0.713 90 K HN 0.389 nan 8.250 nan 0.000 0.444 91 G N -0.044 108.519 108.800 -0.395 0.000 2.470 91 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.220 91 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.220 91 G C 1.444 176.211 174.900 -0.222 0.000 1.121 91 G CA 0.790 45.722 45.100 -0.280 0.000 0.766 91 G HN 0.431 nan 8.290 nan 0.000 0.553 92 A N 0.376 123.091 122.820 -0.176 0.000 2.015 92 A HA 0.241 4.552 4.320 -0.015 0.000 0.219 92 A C 1.896 179.422 177.584 -0.097 0.000 1.163 92 A CA 1.598 53.484 52.037 -0.251 0.000 0.646 92 A CB -0.299 18.334 19.000 -0.611 0.000 0.806 92 A HN 0.884 nan 8.150 nan 0.000 0.448 93 F N -3.431 116.462 119.950 -0.095 0.000 2.883 93 F HA 0.488 5.006 4.527 -0.016 0.000 0.351 93 F C 0.063 175.873 175.800 0.016 0.000 0.970 93 F CA -1.110 56.895 58.000 0.009 0.000 1.130 93 F CB 0.269 39.378 39.000 0.182 0.000 1.015 93 F HN -0.178 nan 8.300 nan 0.000 0.585 94 I N 2.668 122.806 120.570 -0.720 0.000 2.648 94 I HA 0.049 4.211 4.170 -0.015 0.000 0.284 94 I C 1.141 177.138 176.117 -0.200 0.000 1.153 94 I CA 0.834 61.844 61.300 -0.484 0.000 1.426 94 I CB 0.559 38.238 38.000 -0.535 0.000 1.381 94 I HN 0.588 nan 8.210 nan 0.000 0.571 95 S N 2.659 118.293 115.700 -0.110 0.000 2.929 95 S HA -0.187 4.274 4.470 -0.015 0.000 0.271 95 S C 0.374 174.958 174.600 -0.028 0.000 1.295 95 S CA 0.995 59.135 58.200 -0.100 0.000 1.277 95 S CB -1.006 62.112 63.200 -0.136 0.000 1.557 95 S HN 0.693 nan 8.310 nan 0.000 0.666 96 K N 1.376 121.819 120.400 0.072 0.000 2.110 96 K HA 0.336 4.647 4.320 -0.015 0.000 0.263 96 K C 0.083 176.877 176.600 0.324 0.000 0.975 96 K CA -0.765 55.645 56.287 0.205 0.000 0.895 96 K CB 0.549 33.138 32.500 0.148 0.000 1.060 96 K HN 0.254 nan 8.250 nan 0.000 0.448 97 H N 4.914 124.219 119.070 0.391 0.000 3.046 97 H HA 0.012 4.561 4.556 -0.013 0.000 0.303 97 H C -1.776 173.632 175.328 0.134 0.000 1.002 97 H CA -1.332 54.883 56.048 0.279 0.000 1.460 97 H CB 0.984 30.785 29.762 0.065 0.000 1.493 97 H HN 0.362 nan 8.280 nan 0.000 0.559 98 P HA -0.010 nan 4.420 nan 0.000 0.247 98 P C 0.502 177.740 177.300 -0.104 0.000 1.225 98 P CA 0.356 63.401 63.100 -0.092 0.000 0.768 98 P CB -0.244 31.277 31.700 -0.299 0.000 1.020 99 c N -0.810 117.926 118.600 0.226 0.000 2.974 99 c HA 0.262 4.824 4.570 -0.015 0.000 0.282 99 c C 1.068 175.191 174.090 0.055 0.000 1.292 99 c CA -0.020 56.356 56.329 0.078 0.000 1.710 99 c CB -0.847 41.719 42.510 0.093 0.000 2.036 99 c HN 0.184 nan 8.230 nan 0.000 0.629 100 D N 0.612 121.080 120.400 0.114 0.000 2.571 100 D HA 0.227 4.858 4.640 -0.015 0.000 0.239 100 D C 0.300 176.646 176.300 0.077 0.000 1.267 100 D CA 0.070 54.106 54.000 0.060 0.000 0.823 100 D CB 0.320 41.152 40.800 0.054 0.000 1.056 100 D HN 0.248 nan 8.370 nan 0.000 0.494 101 I N 1.792 122.415 120.570 0.088 0.000 2.575 101 I HA 0.145 4.306 4.170 -0.015 0.000 0.285 101 I C 1.262 177.442 176.117 0.106 0.000 1.085 101 I CA 0.055 61.419 61.300 0.107 0.000 1.403 101 I CB 0.779 38.871 38.000 0.155 0.000 1.409 101 I HN -0.093 nan 8.210 nan 0.000 0.557 102 T N 0.922 115.537 114.554 0.102 0.000 2.930 102 T HA 0.399 4.740 4.350 -0.015 0.000 0.290 102 T C 0.764 175.556 174.700 0.153 0.000 1.052 102 T CA -0.756 61.404 62.100 0.100 0.000 1.017 102 T CB 2.171 71.075 68.868 0.060 0.000 1.137 102 T HN 0.565 nan 8.240 nan 0.000 0.511 103 E N 0.157 120.438 120.200 0.135 0.000 2.110 103 E HA -0.192 4.150 4.350 -0.015 0.000 0.193 103 E C 1.695 178.374 176.600 0.131 0.000 0.988 103 E CA 1.310 57.801 56.400 0.152 0.000 0.804 103 E CB -0.040 29.709 29.700 0.082 0.000 0.745 103 E HN 0.805 nan 8.360 nan 0.000 0.458 104 E N 1.526 121.773 120.200 0.077 0.000 2.160 104 E HA -0.199 4.142 4.350 -0.015 0.000 0.195 104 E C 1.439 178.057 176.600 0.030 0.000 0.991 104 E CA 1.302 57.730 56.400 0.047 0.000 0.810 104 E CB -0.094 29.623 29.700 0.028 0.000 0.742 104 E HN 0.142 nan 8.360 nan 0.000 0.466 105 D N -0.773 119.633 120.400 0.010 0.000 2.182 105 D HA -0.184 4.447 4.640 -0.015 0.000 0.201 105 D C 1.062 177.258 176.300 -0.173 0.000 0.986 105 D CA 1.042 54.984 54.000 -0.097 0.000 0.847 105 D CB -0.201 40.507 40.800 -0.153 0.000 0.942 105 D HN 0.419 nan 8.370 nan 0.000 0.467 106 Y N 0.527 120.856 120.300 0.048 0.000 2.466 106 Y HA 0.045 4.586 4.550 -0.016 0.000 0.272 106 Y C 2.297 178.186 175.900 -0.018 0.000 1.169 106 Y CA -0.115 57.998 58.100 0.022 0.000 1.285 106 Y CB 0.378 38.847 38.460 0.017 0.000 1.078 106 Y HN -0.177 nan 8.280 nan 0.000 0.523 107 Q N 0.460 120.318 119.800 0.097 0.000 2.061 107 Q HA -0.152 4.179 4.340 -0.015 0.000 0.204 107 Q C -0.621 175.399 176.000 0.034 0.000 0.984 107 Q CA 1.651 57.486 55.803 0.053 0.000 0.846 107 Q CB -1.565 27.191 28.738 0.031 0.000 0.902 107 Q HN 0.387 nan 8.270 nan 0.000 0.421 108 P HA -0.161 nan 4.420 nan 0.000 0.215 108 P C 1.584 178.895 177.300 0.019 0.000 1.157 108 P CA 0.880 63.986 63.100 0.010 0.000 0.874 108 P CB -0.156 31.538 31.700 -0.010 0.000 0.790 109 L N -1.596 119.647 121.223 0.034 0.000 2.046 109 L HA -0.149 4.182 4.340 -0.015 0.000 0.208 109 L C 2.138 179.012 176.870 0.007 0.000 1.077 109 L CA 2.059 56.915 54.840 0.027 0.000 0.747 109 L CB -1.157 40.926 42.059 0.040 0.000 0.896 109 L HN -0.112 nan 8.230 nan 0.000 0.432 110 M N -0.673 118.933 119.600 0.009 0.000 2.149 110 M HA -0.226 4.245 4.480 -0.015 0.000 0.261 110 M C 2.225 178.524 176.300 -0.003 0.000 1.064 110 M CA 1.669 56.956 55.300 -0.021 0.000 1.102 110 M CB -1.080 31.506 32.600 -0.024 0.000 1.369 110 M HN 0.275 nan 8.290 nan 0.000 0.408 111 K N 0.150 120.557 120.400 0.010 0.000 2.025 111 K HA -0.034 4.278 4.320 -0.015 0.000 0.207 111 K C 2.095 178.713 176.600 0.030 0.000 1.049 111 K CA 0.966 57.263 56.287 0.017 0.000 0.933 111 K CB -0.229 32.281 32.500 0.016 0.000 0.714 111 K HN 0.256 nan 8.250 nan 0.000 0.438 112 L N -0.010 121.231 121.223 0.030 0.000 2.083 112 L HA -0.111 4.220 4.340 -0.015 0.000 0.209 112 L C 2.173 179.069 176.870 0.043 0.000 1.083 112 L CA 1.244 56.110 54.840 0.042 0.000 0.752 112 L CB -0.462 41.617 42.059 0.034 0.000 0.899 112 L HN 0.340 nan 8.230 nan 0.000 0.433 113 G N -1.118 107.693 108.800 0.017 0.000 3.181 113 G HA2 -0.018 3.933 3.960 -0.015 0.000 0.219 113 G HA3 -0.018 3.933 3.960 -0.015 0.000 0.219 113 G C 0.514 175.423 174.900 0.014 0.000 1.182 113 G CA -0.198 44.900 45.100 -0.003 0.000 0.791 113 G HN 0.157 nan 8.290 nan 0.000 0.537 114 T N 0.785 115.365 114.554 0.042 0.000 2.849 114 T HA 0.169 4.510 4.350 -0.015 0.000 0.289 114 T C -0.064 174.678 174.700 0.070 0.000 1.010 114 T CA 0.901 63.029 62.100 0.046 0.000 1.161 114 T CB 0.599 69.493 68.868 0.042 0.000 0.989 114 T HN 0.490 nan 8.240 nan 0.000 0.523 115 Q N 2.127 121.955 119.800 0.046 0.000 2.313 115 Q HA 0.312 4.643 4.340 -0.015 0.000 0.260 115 Q C -1.577 174.439 176.000 0.027 0.000 0.972 115 Q CA -0.601 55.230 55.803 0.046 0.000 0.886 115 Q CB 1.529 30.286 28.738 0.030 0.000 1.373 115 Q HN 0.572 nan 8.270 nan 0.000 0.416 116 T N 3.330 117.888 114.554 0.006 0.000 2.801 116 T HA 0.431 4.772 4.350 -0.015 0.000 0.306 116 T C -0.062 174.602 174.700 -0.060 0.000 1.020 116 T CA -0.467 61.624 62.100 -0.014 0.000 0.948 116 T CB 0.593 69.453 68.868 -0.014 0.000 0.962 116 T HN 0.460 nan 8.240 nan 0.000 0.465 117 V N 2.073 121.938 119.914 -0.083 0.000 2.743 117 V HA 0.630 4.741 4.120 -0.015 0.000 0.301 117 V C -2.624 173.406 176.094 -0.106 0.000 1.057 117 V CA -2.913 59.249 62.300 -0.229 0.000 1.006 117 V CB 0.328 31.942 31.823 -0.348 0.000 1.024 117 V HN 0.461 nan 8.190 nan 0.000 0.473 118 P HA 0.099 nan 4.420 nan 0.000 0.260 118 P C 1.007 178.357 177.300 0.084 0.000 1.185 118 P CA 0.184 63.327 63.100 0.071 0.000 0.763 118 P CB 0.121 31.940 31.700 0.198 0.000 0.776 119 c N 1.629 120.248 118.600 0.031 0.000 2.432 119 c HA -0.065 4.496 4.570 -0.015 0.000 0.282 119 c C 1.554 175.652 174.090 0.014 0.000 1.388 119 c CA 0.551 56.876 56.329 -0.007 0.000 1.777 119 c CB -1.529 40.964 42.510 -0.028 0.000 1.882 119 c HN 0.561 nan 8.230 nan 0.000 0.520 120 N N 0.531 119.267 118.700 0.060 0.000 2.314 120 N HA 0.046 4.777 4.740 -0.015 0.000 0.200 120 N C 0.451 176.039 175.510 0.130 0.000 1.135 120 N CA 0.159 53.252 53.050 0.071 0.000 0.835 120 N CB -0.572 37.956 38.487 0.068 0.000 0.989 120 N HN 0.645 nan 8.380 nan 0.000 0.478 121 K N 0.474 120.982 120.400 0.180 0.000 2.792 121 K HA 0.377 4.688 4.320 -0.015 0.000 0.207 121 K C -0.540 176.234 176.600 0.291 0.000 1.103 121 K CA -0.220 56.214 56.287 0.245 0.000 1.048 121 K CB 0.864 33.557 32.500 0.322 0.000 0.777 121 K HN 0.104 nan 8.250 nan 0.000 0.468 122 I N 1.861 122.545 120.570 0.191 0.000 2.353 122 I HA 0.206 4.367 4.170 -0.015 0.000 0.293 122 I C -0.846 175.376 176.117 0.174 0.000 0.992 122 I CA -1.116 60.281 61.300 0.161 0.000 1.268 122 I CB 1.184 39.099 38.000 -0.141 0.000 1.387 122 I HN -0.015 nan 8.210 nan 0.000 0.478 123 L N 8.280 129.676 121.223 0.287 0.000 2.319 123 L HA 0.540 4.872 4.340 -0.015 0.000 0.281 123 L C -0.815 176.237 176.870 0.302 0.000 1.005 123 L CA -0.078 54.891 54.840 0.214 0.000 0.828 123 L CB 0.928 43.140 42.059 0.255 0.000 1.227 123 L HN 0.427 nan 8.230 nan 0.000 0.415 124 L N 4.778 126.078 121.223 0.128 0.000 2.400 124 L HA 0.673 5.004 4.340 -0.015 0.000 0.264 124 L C -0.693 176.182 176.870 0.009 0.000 1.061 124 L CA -0.675 54.205 54.840 0.066 0.000 0.799 124 L CB 1.437 43.494 42.059 -0.002 0.000 1.240 124 L HN 0.702 nan 8.230 nan 0.000 0.461 125 W N -0.374 120.843 121.300 -0.139 0.000 3.146 125 W HA 0.610 5.261 4.660 -0.014 0.000 0.319 125 W C -1.767 174.651 176.519 -0.167 0.000 1.258 125 W CA -0.844 56.388 57.345 -0.189 0.000 1.189 125 W CB 1.479 30.869 29.460 -0.118 0.000 1.412 125 W HN 0.410 nan 8.180 nan 0.000 0.567 126 S N 1.513 117.330 115.700 0.196 0.000 2.736 126 S HA 0.489 4.950 4.470 -0.015 0.000 0.285 126 S C 0.060 174.816 174.600 0.259 0.000 1.163 126 S CA -0.396 57.889 58.200 0.143 0.000 1.025 126 S CB 0.824 64.045 63.200 0.035 0.000 1.030 126 S HN 0.630 nan 8.310 nan 0.000 0.486 127 R N 1.428 122.131 120.500 0.339 0.000 3.953 127 R HA -0.183 4.148 4.340 -0.015 0.000 0.340 127 R C -0.165 176.172 176.300 0.062 0.000 1.195 127 R CA 1.329 57.529 56.100 0.167 0.000 0.929 127 R CB -2.037 28.301 30.300 0.063 0.000 1.402 127 R HN 0.619 nan 8.270 nan 0.000 0.540 128 I N -0.412 120.181 120.570 0.040 0.000 2.860 128 I HA 0.133 4.294 4.170 -0.015 0.000 0.331 128 I C 1.227 177.093 176.117 -0.417 0.000 1.447 128 I CA -0.419 60.806 61.300 -0.126 0.000 0.847 128 I CB 0.237 38.214 38.000 -0.039 0.000 1.938 128 I HN 0.199 nan 8.210 nan 0.000 0.564 129 K N -0.339 119.556 120.400 -0.842 0.000 2.148 129 K HA -0.146 4.165 4.320 -0.015 0.000 0.204 129 K C 1.383 177.384 176.600 -0.999 0.000 1.050 129 K CA 1.531 56.850 56.287 -1.614 0.000 0.942 129 K CB -0.104 31.076 32.500 -2.201 0.000 0.724 129 K HN 0.380 nan 8.250 nan 0.000 0.446 130 D N 1.417 121.500 120.400 -0.528 0.000 2.092 130 D HA -0.181 4.450 4.640 -0.015 0.000 0.193 130 D C 1.907 178.116 176.300 -0.152 0.000 0.994 130 D CA 1.032 54.874 54.000 -0.263 0.000 0.828 130 D CB -0.036 40.675 40.800 -0.149 0.000 0.963 130 D HN 0.282 nan 8.370 nan 0.000 0.450 131 L N 0.335 121.481 121.223 -0.127 0.000 2.056 131 L HA -0.123 4.208 4.340 -0.015 0.000 0.207 131 L C 2.467 179.376 176.870 0.065 0.000 1.078 131 L CA 1.277 56.120 54.840 0.006 0.000 0.749 131 L CB -0.464 41.610 42.059 0.025 0.000 0.901 131 L HN -0.008 nan 8.230 nan 0.000 0.433 132 A N -0.750 122.021 122.820 -0.082 0.000 1.908 132 A HA -0.283 4.028 4.320 -0.015 0.000 0.218 132 A C 1.906 179.612 177.584 0.204 0.000 1.181 132 A CA 1.852 53.903 52.037 0.022 0.000 0.627 132 A CB -0.986 17.890 19.000 -0.206 0.000 0.818 132 A HN 0.622 nan 8.150 nan 0.000 0.445 133 H N -1.238 117.830 119.070 -0.003 0.000 2.363 133 H HA -0.083 4.464 4.556 -0.015 0.000 0.301 133 H C 2.388 177.770 175.328 0.089 0.000 1.074 133 H CA 1.159 57.236 56.048 0.049 0.000 1.354 133 H CB 0.024 29.776 29.762 -0.017 0.000 1.397 133 H HN 0.600 nan 8.280 nan 0.000 0.516 134 Q N 0.094 120.017 119.800 0.206 0.000 2.135 134 Q HA -0.175 4.156 4.340 -0.015 0.000 0.204 134 Q C 1.907 178.007 176.000 0.167 0.000 0.981 134 Q CA 1.486 57.378 55.803 0.150 0.000 0.856 134 Q CB -0.088 28.721 28.738 0.119 0.000 0.902 134 Q HN 0.440 nan 8.270 nan 0.000 0.425 135 F N 1.053 121.066 119.950 0.104 0.000 2.084 135 F HA -0.202 4.316 4.527 -0.015 0.000 0.296 135 F C 2.472 178.316 175.800 0.074 0.000 1.111 135 F CA 1.742 59.806 58.000 0.106 0.000 1.224 135 F CB -0.376 38.766 39.000 0.236 0.000 0.991 135 F HN 0.060 nan 8.300 nan 0.000 0.471 136 T N -2.081 112.533 114.554 0.099 0.000 3.072 136 T HA -0.114 4.228 4.350 -0.015 0.000 0.266 136 T C 1.653 176.311 174.700 -0.070 0.000 1.127 136 T CA 0.696 62.763 62.100 -0.055 0.000 1.107 136 T CB -0.317 68.630 68.868 0.131 0.000 0.910 136 T HN 0.315 nan 8.240 nan 0.000 0.513 137 Q N 0.379 120.169 119.800 -0.017 0.000 2.297 137 Q HA 0.094 4.425 4.340 -0.015 0.000 0.204 137 Q C 2.320 178.270 176.000 -0.084 0.000 0.962 137 Q CA 0.767 56.559 55.803 -0.018 0.000 0.879 137 Q CB -0.078 28.674 28.738 0.022 0.000 0.947 137 Q HN 0.551 nan 8.270 nan 0.000 0.462 138 V N 0.014 119.830 119.914 -0.164 0.000 2.521 138 V HA -0.009 4.102 4.120 -0.015 0.000 0.239 138 V C 1.092 177.017 176.094 -0.282 0.000 1.053 138 V CA 0.573 62.752 62.300 -0.203 0.000 1.073 138 V CB 0.020 31.714 31.823 -0.215 0.000 0.746 138 V HN 0.181 nan 8.190 nan 0.000 0.476 139 Q N 1.216 120.727 119.800 -0.482 0.000 3.026 139 Q HA 0.129 4.460 4.340 -0.015 0.000 0.258 139 Q C 1.083 176.859 176.000 -0.373 0.000 1.388 139 Q CA 0.034 55.537 55.803 -0.499 0.000 1.000 139 Q CB 0.051 28.242 28.738 -0.911 0.000 1.634 139 Q HN 0.374 nan 8.270 nan 0.000 0.571 140 R N 0.649 121.004 120.500 -0.241 0.000 2.377 140 R HA -0.132 4.200 4.340 -0.015 0.000 0.207 140 R C 0.534 176.664 176.300 -0.283 0.000 1.075 140 R CA 0.528 56.516 56.100 -0.186 0.000 1.035 140 R CB 0.371 30.628 30.300 -0.071 0.000 0.857 140 R HN 0.322 nan 8.270 nan 0.000 0.475 141 D N -0.500 119.712 120.400 -0.313 0.000 2.349 141 D HA 0.070 4.702 4.640 -0.015 0.000 0.215 141 D C 0.008 175.985 176.300 -0.538 0.000 1.016 141 D CA 0.648 54.477 54.000 -0.285 0.000 0.870 141 D CB 0.375 41.100 40.800 -0.124 0.000 0.917 141 D HN 0.144 nan 8.370 nan 0.000 0.524 142 M N -0.577 118.596 119.600 -0.713 0.000 2.644 142 M HA 0.416 4.887 4.480 -0.015 0.000 0.304 142 M C -1.384 174.494 176.300 -0.703 0.000 1.215 142 M CA -0.795 54.167 55.300 -0.563 0.000 0.871 142 M CB 2.682 35.286 32.600 0.006 0.000 1.740 142 M HN -0.325 nan 8.290 nan 0.000 0.464 143 F N -0.332 119.787 119.950 0.281 0.000 2.557 143 F HA 0.503 5.021 4.527 -0.015 0.000 0.316 143 F C 0.411 176.489 175.800 0.463 0.000 1.141 143 F CA -0.903 57.296 58.000 0.332 0.000 0.922 143 F CB 1.817 41.010 39.000 0.322 0.000 1.194 143 F HN 0.508 nan 8.300 nan 0.000 0.443 144 T N -0.588 114.314 114.554 0.579 0.000 2.897 144 T HA 0.344 4.685 4.350 -0.015 0.000 0.278 144 T C 0.854 175.687 174.700 0.222 0.000 0.981 144 T CA -0.692 61.740 62.100 0.553 0.000 0.973 144 T CB 1.198 70.441 68.868 0.626 0.000 1.092 144 T HN 0.574 nan 8.240 nan 0.000 0.543 145 L N 0.507 121.647 121.223 -0.140 0.000 2.079 145 L HA 0.060 4.391 4.340 -0.015 0.000 0.210 145 L C 2.052 178.900 176.870 -0.037 0.000 1.081 145 L CA 1.875 56.336 54.840 -0.632 0.000 0.752 145 L CB -1.218 40.597 42.059 -0.408 0.000 0.896 145 L HN 0.783 nan 8.230 nan 0.000 0.433 146 E N -0.533 119.817 120.200 0.251 0.000 2.502 146 E HA -0.056 4.285 4.350 -0.015 0.000 0.194 146 E C 1.139 177.883 176.600 0.240 0.000 1.062 146 E CA 0.465 57.039 56.400 0.290 0.000 0.867 146 E CB -0.137 29.762 29.700 0.331 0.000 0.888 146 E HN 0.507 nan 8.360 nan 0.000 0.510 147 D N 0.014 120.557 120.400 0.238 0.000 2.350 147 D HA -0.017 4.614 4.640 -0.015 0.000 0.213 147 D C 0.536 176.996 176.300 0.268 0.000 1.031 147 D CA 0.451 54.641 54.000 0.316 0.000 0.861 147 D CB 0.244 41.278 40.800 0.390 0.000 0.926 147 D HN 0.210 nan 8.370 nan 0.000 0.520 148 T N -1.396 113.229 114.554 0.118 0.000 2.918 148 T HA 0.197 4.539 4.350 -0.015 0.000 0.283 148 T C 1.357 175.861 174.700 -0.326 0.000 1.001 148 T CA -0.799 61.279 62.100 -0.035 0.000 1.041 148 T CB 1.984 70.816 68.868 -0.060 0.000 1.028 148 T HN -0.198 nan 8.240 nan 0.000 0.511 149 L N 1.605 122.400 121.223 -0.715 0.000 1.971 149 L HA -0.052 4.279 4.340 -0.015 0.000 0.215 149 L C 2.328 178.982 176.870 -0.361 0.000 1.072 149 L CA 1.748 55.962 54.840 -1.043 0.000 0.758 149 L CB -1.209 40.464 42.059 -0.643 0.000 0.889 149 L HN 0.839 nan 8.230 nan 0.000 0.433 150 L N -0.933 120.186 121.223 -0.174 0.000 2.046 150 L HA -0.116 4.215 4.340 -0.015 0.000 0.208 150 L C 2.523 179.465 176.870 0.120 0.000 1.077 150 L CA 1.226 56.055 54.840 -0.018 0.000 0.747 150 L CB -1.377 40.653 42.059 -0.050 0.000 0.896 150 L HN 0.498 nan 8.230 nan 0.000 0.432 151 G N -1.144 107.727 108.800 0.119 0.000 2.408 151 G HA2 -0.334 3.617 3.960 -0.015 0.000 0.217 151 G HA3 -0.334 3.617 3.960 -0.015 0.000 0.217 151 G C 1.502 176.634 174.900 0.387 0.000 1.150 151 G CA 0.566 45.873 45.100 0.345 0.000 0.776 151 G HN 0.336 nan 8.290 nan 0.000 0.542 152 Y N 1.108 121.467 120.300 0.098 0.000 2.224 152 Y HA -0.003 4.538 4.550 -0.015 0.000 0.289 152 Y C 2.576 178.542 175.900 0.111 0.000 1.146 152 Y CA 1.170 59.336 58.100 0.110 0.000 1.182 152 Y CB -0.107 38.388 38.460 0.057 0.000 0.983 152 Y HN 0.094 nan 8.280 nan 0.000 0.524 153 L N -0.640 120.729 121.223 0.243 0.000 2.046 153 L HA -0.218 4.113 4.340 -0.015 0.000 0.208 153 L C 2.536 179.462 176.870 0.093 0.000 1.077 153 L CA 1.451 56.380 54.840 0.149 0.000 0.747 153 L CB -0.820 41.333 42.059 0.156 0.000 0.896 153 L HN 0.338 nan 8.230 nan 0.000 0.432 154 A N -1.613 121.290 122.820 0.138 0.000 2.147 154 A HA -0.039 4.272 4.320 -0.015 0.000 0.211 154 A C 0.621 178.529 177.584 0.541 0.000 1.160 154 A CA -0.181 51.956 52.037 0.167 0.000 0.781 154 A CB -0.248 18.512 19.000 -0.400 0.000 0.842 154 A HN 0.271 nan 8.150 nan 0.000 0.475 155 D N 1.195 121.903 120.400 0.514 0.000 2.531 155 D HA 0.115 4.746 4.640 -0.015 0.000 0.239 155 D C -0.069 176.425 176.300 0.322 0.000 1.144 155 D CA 1.071 55.361 54.000 0.482 0.000 0.869 155 D CB 0.104 41.077 40.800 0.287 0.000 1.160 155 D HN 0.248 nan 8.370 nan 0.000 0.484 156 D N 1.193 121.779 120.400 0.309 0.000 3.028 156 D HA -0.197 4.434 4.640 -0.015 0.000 0.207 156 D C -0.170 176.277 176.300 0.246 0.000 1.100 156 D CA 0.656 54.780 54.000 0.208 0.000 0.995 156 D CB -1.196 39.681 40.800 0.128 0.000 1.108 156 D HN 0.393 nan 8.370 nan 0.000 0.421 157 L N -0.097 121.354 121.223 0.381 0.000 2.352 157 L HA 0.565 4.896 4.340 -0.015 0.000 0.269 157 L C 0.773 177.892 176.870 0.416 0.000 1.034 157 L CA -0.299 54.798 54.840 0.429 0.000 0.806 157 L CB 1.856 44.264 42.059 0.583 0.000 1.244 157 L HN -0.224 nan 8.230 nan 0.000 0.447 158 T N 0.167 114.868 114.554 0.245 0.000 2.876 158 T HA 0.638 4.979 4.350 -0.015 0.000 0.289 158 T C -1.416 173.181 174.700 -0.172 0.000 1.014 158 T CA -0.439 61.634 62.100 -0.045 0.000 0.986 158 T CB 1.425 70.251 68.868 -0.071 0.000 1.021 158 T HN 0.631 nan 8.240 nan 0.000 0.458 159 W N 0.990 121.942 121.300 -0.579 0.000 3.213 159 W HA 0.684 5.337 4.660 -0.013 0.000 0.318 159 W C -1.306 174.817 176.519 -0.661 0.000 1.248 159 W CA -1.259 55.539 57.345 -0.911 0.000 1.187 159 W CB 0.174 28.612 29.460 -1.705 0.000 1.403 159 W HN 0.992 nan 8.180 nan 0.000 0.556 160 c N 0.983 119.380 118.600 -0.339 0.000 3.312 160 c HA 0.998 5.559 4.570 -0.015 0.000 0.332 160 c C 0.342 174.556 174.090 0.207 0.000 1.340 160 c CA 0.004 56.251 56.329 -0.138 0.000 1.265 160 c CB 1.397 43.775 42.510 -0.221 0.000 1.563 160 c HN 1.515 nan 8.230 nan 0.000 0.471 161 G N -0.036 108.974 108.800 0.351 0.000 2.990 161 G HA2 0.790 4.741 3.960 -0.015 0.000 0.208 161 G HA3 0.790 4.741 3.960 -0.015 0.000 0.208 161 G C -1.308 173.692 174.900 0.166 0.000 1.334 161 G CA -0.525 44.729 45.100 0.257 0.000 1.024 161 G HN 0.948 nan 8.290 nan 0.000 0.574 162 E N -1.033 119.242 120.200 0.125 0.000 2.293 162 E HA 0.314 4.655 4.350 -0.015 0.000 0.270 162 E C -1.546 175.131 176.600 0.130 0.000 0.879 162 E CA -0.758 55.719 56.400 0.130 0.000 0.756 162 E CB 2.793 32.547 29.700 0.089 0.000 1.208 162 E HN 0.268 nan 8.360 nan 0.000 0.428 163 F N 3.076 123.036 119.950 0.018 0.000 2.590 163 F HA -0.002 4.520 4.527 -0.009 0.000 0.389 163 F C 0.901 176.726 175.800 0.041 0.000 1.049 163 F CA 0.482 58.512 58.000 0.050 0.000 1.199 163 F CB 0.028 39.090 39.000 0.103 0.000 1.058 163 F HN 0.623 nan 8.300 nan 0.000 0.556 164 D N 2.987 122.928 120.400 -0.765 0.000 3.012 164 D HA -0.244 4.387 4.640 -0.015 0.000 0.222 164 D C -0.253 175.875 176.300 -0.286 0.000 1.167 164 D CA 1.552 55.147 54.000 -0.675 0.000 0.854 164 D CB -1.146 39.064 40.800 -0.983 0.000 1.107 164 D HN 0.704 nan 8.370 nan 0.000 0.421 165 T N -2.175 112.278 114.554 -0.167 0.000 2.907 165 T HA 0.560 4.901 4.350 -0.015 0.000 0.290 165 T C 1.095 175.750 174.700 -0.075 0.000 1.066 165 T CA 0.167 62.213 62.100 -0.091 0.000 1.012 165 T CB 1.439 70.284 68.868 -0.039 0.000 1.184 165 T HN -0.017 nan 8.240 nan 0.000 0.522 166 S N 0.883 116.551 115.700 -0.053 0.000 2.631 166 S HA 0.264 4.725 4.470 -0.015 0.000 0.217 166 S C 0.411 175.000 174.600 -0.018 0.000 0.958 166 S CA -0.206 57.963 58.200 -0.052 0.000 0.920 166 S CB -0.305 62.870 63.200 -0.041 0.000 0.776 166 S HN 0.530 nan 8.310 nan 0.000 0.517 167 K N 1.261 121.666 120.400 0.009 0.000 2.174 167 K HA 0.416 4.727 4.320 -0.015 0.000 0.275 167 K C -0.346 176.285 176.600 0.051 0.000 1.015 167 K CA -0.435 55.883 56.287 0.051 0.000 0.933 167 K CB 1.050 33.589 32.500 0.065 0.000 1.025 167 K HN 0.256 nan 8.250 nan 0.000 0.463 168 I N 2.226 122.828 120.570 0.054 0.000 2.575 168 I HA -0.041 4.120 4.170 -0.015 0.000 0.285 168 I C 0.630 176.648 176.117 -0.165 0.000 1.085 168 I CA -0.339 60.925 61.300 -0.060 0.000 1.403 168 I CB 0.488 38.354 38.000 -0.223 0.000 1.409 168 I HN 0.486 nan 8.210 nan 0.000 0.557 169 N N 5.679 124.297 118.700 -0.136 0.000 2.469 169 N HA 0.104 4.835 4.740 -0.015 0.000 0.239 169 N C -0.095 175.342 175.510 -0.122 0.000 1.053 169 N CA 0.093 53.117 53.050 -0.042 0.000 0.937 169 N CB 0.340 38.878 38.487 0.085 0.000 1.163 169 N HN 0.395 nan 8.380 nan 0.000 0.509 170 Y N 1.308 121.664 120.300 0.092 0.000 2.466 170 Y HA 0.128 4.670 4.550 -0.014 0.000 0.272 170 Y C 1.881 177.821 175.900 0.066 0.000 1.169 170 Y CA 0.193 58.339 58.100 0.077 0.000 1.285 170 Y CB 0.627 39.132 38.460 0.076 0.000 1.078 170 Y HN 0.543 nan 8.280 nan 0.000 0.523 171 Q N -0.405 119.504 119.800 0.181 0.000 2.304 171 Q HA 0.105 4.436 4.340 -0.015 0.000 0.204 171 Q C 0.372 176.443 176.000 0.118 0.000 0.936 171 Q CA 0.792 56.675 55.803 0.133 0.000 0.878 171 Q CB 0.663 29.459 28.738 0.096 0.000 0.983 171 Q HN 0.317 nan 8.270 nan 0.000 0.516 172 S N -1.504 114.282 115.700 0.142 0.000 2.567 172 S HA 0.584 5.045 4.470 -0.015 0.000 0.270 172 S C -1.110 173.645 174.600 0.258 0.000 1.152 172 S CA -1.028 57.281 58.200 0.181 0.000 0.835 172 S CB 1.670 64.989 63.200 0.198 0.000 1.115 172 S HN 0.172 nan 8.310 nan 0.000 0.459 173 c N 1.450 120.139 118.600 0.148 0.000 2.994 173 c HA 0.760 5.321 4.570 -0.015 0.000 0.304 173 c C -2.759 171.209 174.090 -0.202 0.000 1.273 173 c CA -1.349 54.916 56.329 -0.107 0.000 1.537 173 c CB 1.723 44.109 42.510 -0.205 0.000 2.001 173 c HN 0.773 nan 8.230 nan 0.000 0.471 174 P HA 0.096 nan 4.420 nan 0.000 0.264 174 P C -0.950 176.255 177.300 -0.159 0.000 1.193 174 P CA 0.542 63.354 63.100 -0.479 0.000 0.763 174 P CB 0.280 31.529 31.700 -0.752 0.000 0.810 175 D N 2.127 122.519 120.400 -0.014 0.000 2.308 175 D HA 0.042 4.673 4.640 -0.015 0.000 0.251 175 D C 0.783 177.135 176.300 0.086 0.000 1.127 175 D CA -0.329 53.704 54.000 0.054 0.000 0.876 175 D CB 0.409 41.261 40.800 0.087 0.000 1.176 175 D HN 0.373 nan 8.370 nan 0.000 0.446 176 W N 4.788 126.049 121.300 -0.066 0.000 2.342 176 W HA -0.160 4.498 4.660 -0.004 0.000 0.297 176 W C 1.949 178.447 176.519 -0.035 0.000 1.213 176 W CA 1.050 58.361 57.345 -0.058 0.000 1.251 176 W CB 0.142 29.573 29.460 -0.049 0.000 1.136 176 W HN 0.480 nan 8.180 nan 0.000 0.526 177 R N 0.171 120.815 120.500 0.239 0.000 2.087 177 R HA -0.000 4.331 4.340 -0.015 0.000 0.216 177 R C 2.197 178.480 176.300 -0.028 0.000 1.114 177 R CA 1.112 57.245 56.100 0.055 0.000 1.002 177 R CB -0.271 30.185 30.300 0.260 0.000 0.903 177 R HN 0.053 nan 8.270 nan 0.000 0.445 178 K N -0.150 120.273 120.400 0.037 0.000 2.167 178 K HA -0.023 4.288 4.320 -0.015 0.000 0.203 178 K C 0.807 177.427 176.600 0.035 0.000 1.052 178 K CA 1.080 57.389 56.287 0.036 0.000 0.956 178 K CB 0.228 32.768 32.500 0.068 0.000 0.735 178 K HN 0.259 nan 8.250 nan 0.000 0.451 179 D N -0.369 120.048 120.400 0.027 0.000 2.999 179 D HA 0.063 4.694 4.640 -0.015 0.000 0.273 179 D C 0.725 176.997 176.300 -0.048 0.000 1.485 179 D CA 0.650 54.685 54.000 0.057 0.000 1.101 179 D CB 0.338 41.207 40.800 0.115 0.000 1.109 179 D HN 0.246 nan 8.370 nan 0.000 0.368 180 c N -0.251 118.263 118.600 -0.143 0.000 3.241 180 c HA 0.513 5.074 4.570 -0.015 0.000 0.348 180 c C 1.329 175.252 174.090 -0.279 0.000 1.180 180 c CA -0.447 55.759 56.329 -0.206 0.000 1.273 180 c CB 1.043 43.468 42.510 -0.141 0.000 1.620 180 c HN 0.337 nan 8.230 nan 0.000 0.510 181 S N 0.547 116.013 115.700 -0.390 0.000 2.470 181 S HA -0.028 4.433 4.470 -0.015 0.000 0.225 181 S C 0.518 175.086 174.600 -0.054 0.000 1.006 181 S CA 0.721 58.675 58.200 -0.411 0.000 0.934 181 S CB -0.498 62.338 63.200 -0.608 0.000 0.778 181 S HN 0.817 nan 8.310 nan 0.000 0.517 182 N N 4.128 122.788 118.700 -0.066 0.000 3.259 182 N HA 0.170 4.901 4.740 -0.015 0.000 0.308 182 N C -0.494 175.019 175.510 0.005 0.000 1.334 182 N CA -0.037 53.018 53.050 0.008 0.000 1.202 182 N CB -0.346 38.144 38.487 0.004 0.000 1.485 182 N HN 0.739 nan 8.380 nan 0.000 0.549 183 N N -1.073 117.621 118.700 -0.009 0.000 2.485 183 N HA 0.364 5.095 4.740 -0.015 0.000 0.280 183 N C -2.307 173.182 175.510 -0.035 0.000 1.205 183 N CA -1.468 51.530 53.050 -0.086 0.000 0.959 183 N CB 1.813 40.180 38.487 -0.200 0.000 1.206 183 N HN -0.243 nan 8.380 nan 0.000 0.545 184 P HA -0.113 nan 4.420 nan 0.000 0.215 184 P C 1.597 178.784 177.300 -0.187 0.000 1.153 184 P CA 0.877 63.967 63.100 -0.018 0.000 0.853 184 P CB 0.258 31.812 31.700 -0.243 0.000 0.788 185 V N -0.680 118.855 119.914 -0.631 0.000 2.323 185 V HA -0.173 3.939 4.120 -0.015 0.000 0.244 185 V C 2.352 178.424 176.094 -0.036 0.000 1.041 185 V CA 2.206 64.085 62.300 -0.702 0.000 1.025 185 V CB -1.325 30.060 31.823 -0.730 0.000 0.656 185 V HN 0.133 nan 8.190 nan 0.000 0.451 186 S N -0.008 115.714 115.700 0.037 0.000 2.368 186 S HA -0.151 4.310 4.470 -0.015 0.000 0.224 186 S C 2.019 176.730 174.600 0.184 0.000 1.029 186 S CA 1.455 59.762 58.200 0.178 0.000 0.988 186 S CB -0.171 63.197 63.200 0.281 0.000 0.838 186 S HN 0.371 nan 8.310 nan 0.000 0.462 187 V N 1.470 121.483 119.914 0.165 0.000 2.358 187 V HA -0.152 3.959 4.120 -0.015 0.000 0.246 187 V C 1.856 177.965 176.094 0.024 0.000 1.047 187 V CA 1.765 64.164 62.300 0.165 0.000 1.035 187 V CB -0.779 31.208 31.823 0.273 0.000 0.658 187 V HN 0.506 nan 8.190 nan 0.000 0.452 188 F N 0.046 119.830 119.950 -0.277 0.000 2.069 188 F HA -0.245 4.273 4.527 -0.016 0.000 0.298 188 F C 2.056 177.584 175.800 -0.454 0.000 1.113 188 F CA 1.960 59.497 58.000 -0.772 0.000 1.214 188 F CB -0.439 38.145 39.000 -0.693 0.000 0.978 188 F HN 0.158 nan 8.300 nan 0.000 0.474 189 W N 0.851 122.162 121.300 0.020 0.000 2.388 189 W HA -0.095 4.555 4.660 -0.016 0.000 0.294 189 W C 2.644 179.064 176.519 -0.165 0.000 1.212 189 W CA 1.254 58.553 57.345 -0.077 0.000 1.271 189 W CB -0.435 29.062 29.460 0.063 0.000 1.126 189 W HN -0.043 nan 8.180 nan 0.000 0.535 190 K N -0.035 120.424 120.400 0.098 0.000 2.032 190 K HA -0.183 4.129 4.320 -0.015 0.000 0.209 190 K C 1.812 178.389 176.600 -0.038 0.000 1.048 190 K CA 2.127 58.437 56.287 0.038 0.000 0.927 190 K CB -0.355 32.183 32.500 0.063 0.000 0.712 190 K HN -0.003 nan 8.250 nan 0.000 0.441 191 T N 0.846 115.319 114.554 -0.135 0.000 2.701 191 T HA -0.123 4.218 4.350 -0.015 0.000 0.263 191 T C 1.888 176.460 174.700 -0.214 0.000 1.040 191 T CA 1.665 63.666 62.100 -0.165 0.000 1.147 191 T CB -0.355 68.391 68.868 -0.203 0.000 0.865 191 T HN 0.286 nan 8.240 nan 0.000 0.426 192 V N 0.608 120.273 119.914 -0.415 0.000 2.427 192 V HA -0.106 4.005 4.120 -0.015 0.000 0.248 192 V C 2.335 178.379 176.094 -0.083 0.000 1.051 192 V CA 1.886 63.976 62.300 -0.349 0.000 1.048 192 V CB -1.197 30.224 31.823 -0.669 0.000 0.666 192 V HN 0.337 nan 8.190 nan 0.000 0.456 193 S N -0.032 115.660 115.700 -0.013 0.000 2.383 193 S HA -0.098 4.363 4.470 -0.015 0.000 0.227 193 S C 2.068 176.732 174.600 0.107 0.000 1.026 193 S CA 1.679 59.936 58.200 0.094 0.000 0.981 193 S CB -0.470 62.776 63.200 0.076 0.000 0.818 193 S HN 0.660 nan 8.310 nan 0.000 0.472 194 R N 1.226 121.752 120.500 0.044 0.000 2.070 194 R HA -0.020 4.311 4.340 -0.015 0.000 0.233 194 R C 2.463 178.794 176.300 0.052 0.000 1.137 194 R CA 1.281 57.404 56.100 0.038 0.000 0.945 194 R CB -0.130 30.178 30.300 0.013 0.000 0.845 194 R HN 0.294 nan 8.270 nan 0.000 0.430 195 R N -0.705 119.820 120.500 0.043 0.000 2.105 195 R HA -0.169 4.163 4.340 -0.015 0.000 0.239 195 R C 2.193 178.565 176.300 0.120 0.000 1.135 195 R CA 1.659 57.791 56.100 0.052 0.000 0.967 195 R CB -0.469 29.842 30.300 0.020 0.000 0.861 195 R HN 0.205 nan 8.270 nan 0.000 0.442 196 F N 1.323 121.266 119.950 -0.013 0.000 2.102 196 F HA -0.178 4.340 4.527 -0.015 0.000 0.298 196 F C 2.348 178.164 175.800 0.027 0.000 1.105 196 F CA 1.430 59.441 58.000 0.018 0.000 1.239 196 F CB -0.535 38.491 39.000 0.044 0.000 0.991 196 F HN 0.003 nan 8.300 nan 0.000 0.474 197 A N -0.234 122.634 122.820 0.080 0.000 1.902 197 A HA -0.205 4.107 4.320 -0.015 0.000 0.217 197 A C 2.110 179.662 177.584 -0.053 0.000 1.181 197 A CA 1.805 53.831 52.037 -0.018 0.000 0.623 197 A CB -0.885 18.134 19.000 0.033 0.000 0.818 197 A HN 0.532 nan 8.150 nan 0.000 0.443 198 E N -0.412 119.775 120.200 -0.022 0.000 2.153 198 E HA -0.105 4.236 4.350 -0.015 0.000 0.194 198 E C 2.062 178.635 176.600 -0.046 0.000 0.988 198 E CA 0.881 57.266 56.400 -0.026 0.000 0.811 198 E CB -0.216 29.480 29.700 -0.007 0.000 0.746 198 E HN 0.641 nan 8.360 nan 0.000 0.466 199 A N 1.149 123.926 122.820 -0.071 0.000 2.123 199 A HA 0.258 4.569 4.320 -0.015 0.000 0.214 199 A C 1.273 178.788 177.584 -0.115 0.000 1.152 199 A CA 0.449 52.437 52.037 -0.083 0.000 0.728 199 A CB -0.022 18.930 19.000 -0.080 0.000 0.814 199 A HN 0.216 nan 8.150 nan 0.000 0.464 200 A N -0.459 122.268 122.820 -0.155 0.000 2.445 200 A HA 0.450 4.761 4.320 -0.015 0.000 0.242 200 A C 0.491 178.025 177.584 -0.083 0.000 1.075 200 A CA 0.357 52.304 52.037 -0.151 0.000 0.777 200 A CB -0.534 18.364 19.000 -0.170 0.000 1.013 200 A HN 1.433 nan 8.150 nan 0.000 0.493 201 c N 0.344 118.907 118.600 -0.062 0.000 3.236 201 c HA 0.858 5.419 4.570 -0.015 0.000 0.312 201 c C 0.101 174.173 174.090 -0.031 0.000 1.374 201 c CA -0.043 56.264 56.329 -0.038 0.000 1.455 201 c CB 0.804 43.300 42.510 -0.024 0.000 1.834 201 c HN 1.067 nan 8.230 nan 0.000 0.460 202 D N 0.274 120.660 120.400 -0.024 0.000 3.996 202 D HA -0.209 4.422 4.640 -0.015 0.000 0.140 202 D C -0.203 176.067 176.300 -0.050 0.000 0.829 202 D CA 1.870 55.857 54.000 -0.021 0.000 1.111 202 D CB -1.354 39.448 40.800 0.003 0.000 0.516 202 D HN 0.962 nan 8.370 nan 0.000 0.517 203 V N 1.195 121.073 119.914 -0.059 0.000 2.383 203 V HA 0.485 4.596 4.120 -0.015 0.000 0.275 203 V C 0.267 176.231 176.094 -0.216 0.000 1.036 203 V CA -0.629 61.574 62.300 -0.162 0.000 0.889 203 V CB 1.518 33.236 31.823 -0.175 0.000 0.985 203 V HN 0.307 nan 8.190 nan 0.000 0.459 204 V N 5.037 124.794 119.914 -0.262 0.000 2.427 204 V HA 0.432 4.544 4.120 -0.015 0.000 0.286 204 V C -0.371 175.476 176.094 -0.412 0.000 1.034 204 V CA -0.682 61.488 62.300 -0.217 0.000 0.893 204 V CB 1.350 33.106 31.823 -0.112 0.000 0.982 204 V HN 0.903 nan 8.190 nan 0.000 0.452 205 H N 2.051 120.969 119.070 -0.254 0.000 2.479 205 H HA 0.730 5.277 4.556 -0.015 0.000 0.335 205 H C -0.485 174.570 175.328 -0.455 0.000 1.142 205 H CA -0.458 55.278 56.048 -0.519 0.000 1.234 205 H CB 2.001 31.217 29.762 -0.909 0.000 1.503 205 H HN 0.478 nan 8.280 nan 0.000 0.510 206 V N 4.387 124.050 119.914 -0.417 0.000 2.577 206 V HA 0.331 4.442 4.120 -0.015 0.000 0.303 206 V C -0.878 175.015 176.094 -0.336 0.000 1.042 206 V CA -0.704 61.357 62.300 -0.398 0.000 0.872 206 V CB 1.416 32.861 31.823 -0.631 0.000 0.998 206 V HN 0.751 nan 8.190 nan 0.000 0.423 207 M N 7.181 126.664 119.600 -0.195 0.000 2.144 207 M HA 0.523 4.994 4.480 -0.015 0.000 0.356 207 M C -1.076 175.201 176.300 -0.038 0.000 1.217 207 M CA -0.138 55.131 55.300 -0.052 0.000 1.087 207 M CB 1.155 33.772 32.600 0.029 0.000 1.609 207 M HN 0.486 nan 8.290 nan 0.000 0.467 208 L N 1.741 122.954 121.223 -0.016 0.000 2.341 208 L HA 0.447 4.778 4.340 -0.015 0.000 0.267 208 L C -0.372 176.504 176.870 0.009 0.000 1.009 208 L CA -0.994 53.848 54.840 0.004 0.000 0.819 208 L CB 1.928 44.004 42.059 0.029 0.000 1.323 208 L HN 0.491 nan 8.230 nan 0.000 0.425 209 D N 1.091 121.500 120.400 0.015 0.000 2.393 209 D HA 0.178 4.809 4.640 -0.015 0.000 0.232 209 D C 1.011 177.296 176.300 -0.025 0.000 1.192 209 D CA -0.108 53.888 54.000 -0.006 0.000 0.882 209 D CB 1.602 42.403 40.800 0.000 0.000 1.038 209 D HN 0.645 nan 8.370 nan 0.000 0.499 210 G N 2.031 110.794 108.800 -0.062 0.000 2.848 210 G HA2 -0.137 3.814 3.960 -0.015 0.000 0.208 210 G HA3 -0.137 3.814 3.960 -0.015 0.000 0.208 210 G C 1.191 176.016 174.900 -0.126 0.000 1.152 210 G CA 0.589 45.614 45.100 -0.126 0.000 0.789 210 G HN 0.486 nan 8.290 nan 0.000 0.531 211 S N -0.686 114.971 115.700 -0.073 0.000 2.575 211 S HA 0.305 4.767 4.470 -0.015 0.000 0.215 211 S C 1.035 175.615 174.600 -0.033 0.000 0.966 211 S CA -0.582 57.588 58.200 -0.051 0.000 0.911 211 S CB 0.403 63.586 63.200 -0.028 0.000 0.780 211 S HN 0.314 nan 8.310 nan 0.000 0.514 212 R N 0.513 120.996 120.500 -0.029 0.000 2.691 212 R HA 0.517 4.848 4.340 -0.015 0.000 0.259 212 R C 0.183 176.473 176.300 -0.016 0.000 1.048 212 R CA -0.364 55.725 56.100 -0.019 0.000 1.086 212 R CB 0.633 30.924 30.300 -0.014 0.000 1.166 212 R HN 0.132 nan 8.270 nan 0.000 0.526 213 S N 0.384 116.077 115.700 -0.012 0.000 2.605 213 S HA 0.077 4.538 4.470 -0.015 0.000 0.217 213 S C 0.040 174.637 174.600 -0.005 0.000 0.958 213 S CA 0.453 58.648 58.200 -0.008 0.000 0.919 213 S CB 0.075 63.271 63.200 -0.006 0.000 0.780 213 S HN 0.320 nan 8.310 nan 0.000 0.507 214 K N 1.042 121.437 120.400 -0.008 0.000 2.701 214 K HA 0.387 4.698 4.320 -0.015 0.000 0.212 214 K C 0.095 176.700 176.600 0.008 0.000 1.035 214 K CA -0.078 56.205 56.287 -0.008 0.000 1.048 214 K CB 0.819 33.294 32.500 -0.042 0.000 1.234 214 K HN 0.097 nan 8.250 nan 0.000 0.540 215 I N 1.039 121.636 120.570 0.045 0.000 2.202 215 I HA -0.134 4.027 4.170 -0.015 0.000 0.242 215 I C 0.770 176.981 176.117 0.157 0.000 1.091 215 I CA 1.216 62.559 61.300 0.072 0.000 1.368 215 I CB 0.072 38.109 38.000 0.063 0.000 1.058 215 I HN 0.338 nan 8.210 nan 0.000 0.410 216 F N 2.041 122.014 119.950 0.039 0.000 2.415 216 F HA 0.383 4.902 4.527 -0.014 0.000 0.348 216 F C -0.474 175.356 175.800 0.050 0.000 1.119 216 F CA -1.145 56.899 58.000 0.074 0.000 1.069 216 F CB 0.647 39.693 39.000 0.078 0.000 1.124 216 F HN -0.157 nan 8.300 nan 0.000 0.472 217 D N 6.029 125.999 120.400 -0.717 0.000 2.440 217 D HA 0.148 4.779 4.640 -0.015 0.000 0.239 217 D C 0.739 176.477 176.300 -0.937 0.000 1.084 217 D CA -0.254 53.364 54.000 -0.637 0.000 0.843 217 D CB 1.543 42.169 40.800 -0.290 0.000 1.097 217 D HN 0.744 nan 8.370 nan 0.000 0.531 218 K N 2.443 122.345 120.400 -0.831 0.000 2.211 218 K HA -0.134 4.177 4.320 -0.015 0.000 0.204 218 K C 0.185 176.633 176.600 -0.252 0.000 1.047 218 K CA 1.024 57.015 56.287 -0.493 0.000 0.935 218 K CB 0.367 32.770 32.500 -0.163 0.000 0.728 218 K HN 0.399 nan 8.250 nan 0.000 0.452 219 D N 0.518 120.780 120.400 -0.230 0.000 2.350 219 D HA -0.027 4.605 4.640 -0.015 0.000 0.213 219 D C 0.608 176.798 176.300 -0.183 0.000 1.031 219 D CA 0.188 54.102 54.000 -0.143 0.000 0.861 219 D CB 0.299 41.040 40.800 -0.097 0.000 0.926 219 D HN 0.223 nan 8.370 nan 0.000 0.520 220 S N -0.793 114.780 115.700 -0.212 0.000 2.600 220 S HA 0.093 4.554 4.470 -0.015 0.000 0.265 220 S C 1.549 176.059 174.600 -0.150 0.000 1.325 220 S CA -0.299 57.790 58.200 -0.185 0.000 1.002 220 S CB 1.469 64.590 63.200 -0.132 0.000 0.921 220 S HN -0.069 nan 8.310 nan 0.000 0.554 221 T N 1.090 115.547 114.554 -0.161 0.000 2.665 221 T HA -0.129 4.212 4.350 -0.015 0.000 0.268 221 T C 1.244 175.909 174.700 -0.058 0.000 1.035 221 T CA 1.962 63.989 62.100 -0.122 0.000 1.151 221 T CB -0.704 68.062 68.868 -0.170 0.000 0.862 221 T HN 0.622 nan 8.240 nan 0.000 0.438 222 F N 1.993 121.841 119.950 -0.170 0.000 2.095 222 F HA -0.037 4.481 4.527 -0.014 0.000 0.298 222 F C 2.364 178.178 175.800 0.024 0.000 1.104 222 F CA 1.508 59.456 58.000 -0.086 0.000 1.232 222 F CB -0.914 38.042 39.000 -0.073 0.000 0.987 222 F HN 0.163 nan 8.300 nan 0.000 0.475 223 G N -1.323 107.368 108.800 -0.182 0.000 2.421 223 G HA2 -0.155 3.796 3.960 -0.015 0.000 0.217 223 G HA3 -0.155 3.796 3.960 -0.015 0.000 0.217 223 G C 1.589 176.457 174.900 -0.053 0.000 1.143 223 G CA 0.885 45.872 45.100 -0.188 0.000 0.784 223 G HN 0.525 nan 8.290 nan 0.000 0.541 224 S N -1.084 114.593 115.700 -0.038 0.000 2.502 224 S HA 0.239 4.700 4.470 -0.015 0.000 0.215 224 S C 1.673 176.314 174.600 0.069 0.000 1.009 224 S CA 0.700 58.927 58.200 0.045 0.000 0.908 224 S CB 0.693 63.887 63.200 -0.010 0.000 0.801 224 S HN 0.058 nan 8.310 nan 0.000 0.505 225 V N 0.675 120.598 119.914 0.015 0.000 3.250 225 V HA 0.194 4.305 4.120 -0.015 0.000 0.240 225 V C 2.327 178.419 176.094 -0.003 0.000 1.275 225 V CA 0.515 62.825 62.300 0.017 0.000 1.206 225 V CB -0.010 31.816 31.823 0.005 0.000 0.976 225 V HN 0.330 nan 8.190 nan 0.000 0.467 226 Q N -0.252 119.502 119.800 -0.077 0.000 2.134 226 Q HA -0.016 4.315 4.340 -0.015 0.000 0.195 226 Q C 2.278 178.164 176.000 -0.190 0.000 0.958 226 Q CA 1.191 56.945 55.803 -0.083 0.000 0.840 226 Q CB 0.008 28.761 28.738 0.025 0.000 0.918 226 Q HN 0.432 nan 8.270 nan 0.000 0.467 227 V N 1.373 121.013 119.914 -0.457 0.000 2.324 227 V HA -0.271 3.840 4.120 -0.015 0.000 0.250 227 V C 1.830 177.681 176.094 -0.404 0.000 1.060 227 V CA 1.826 63.804 62.300 -0.538 0.000 1.042 227 V CB -0.642 30.705 31.823 -0.794 0.000 0.650 227 V HN 0.452 nan 8.190 nan 0.000 0.450 228 H N -0.652 118.336 119.070 -0.135 0.000 2.547 228 H HA 0.093 4.640 4.556 -0.014 0.000 0.266 228 H C 1.238 176.528 175.328 -0.063 0.000 0.988 228 H CA 0.853 56.850 56.048 -0.085 0.000 1.147 228 H CB -0.022 29.699 29.762 -0.068 0.000 1.365 228 H HN 0.513 nan 8.280 nan 0.000 0.589 229 N N 0.095 118.800 118.700 0.009 0.000 2.187 229 N HA 0.131 4.862 4.740 -0.015 0.000 0.212 229 N C -0.339 175.158 175.510 -0.022 0.000 1.152 229 N CA -0.105 52.947 53.050 0.002 0.000 0.872 229 N CB 0.863 39.356 38.487 0.010 0.000 1.025 229 N HN 0.059 nan 8.380 nan 0.000 0.514 230 L N 1.775 122.970 121.223 -0.046 0.000 2.418 230 L HA 0.132 4.464 4.340 -0.015 0.000 0.274 230 L C 0.152 177.000 176.870 -0.037 0.000 1.135 230 L CA 0.092 54.904 54.840 -0.046 0.000 0.870 230 L CB 0.460 42.485 42.059 -0.057 0.000 1.154 230 L HN 0.086 nan 8.230 nan 0.000 0.462 231 Q N 5.515 125.297 119.800 -0.031 0.000 2.296 231 Q HA 0.173 4.504 4.340 -0.015 0.000 0.257 231 Q C -1.585 174.401 176.000 -0.024 0.000 0.942 231 Q CA -1.847 53.942 55.803 -0.023 0.000 0.939 231 Q CB 1.372 30.098 28.738 -0.020 0.000 1.198 231 Q HN 0.359 nan 8.270 nan 0.000 0.429 232 P HA -0.216 nan 4.420 nan 0.000 0.218 232 P C 0.136 177.426 177.300 -0.015 0.000 1.146 232 P CA 1.318 64.407 63.100 -0.018 0.000 0.813 232 P CB 0.352 32.044 31.700 -0.014 0.000 0.778 233 E N -0.823 119.369 120.200 -0.014 0.000 2.418 233 E HA -0.077 4.264 4.350 -0.015 0.000 0.197 233 E C 1.499 178.091 176.600 -0.013 0.000 1.026 233 E CA 0.929 57.322 56.400 -0.012 0.000 0.862 233 E CB -0.298 29.396 29.700 -0.010 0.000 0.799 233 E HN 0.360 nan 8.360 nan 0.000 0.518 234 K N -0.550 119.840 120.400 -0.018 0.000 2.403 234 K HA 0.216 4.527 4.320 -0.015 0.000 0.199 234 K C -0.152 176.433 176.600 -0.024 0.000 1.199 234 K CA 0.084 56.359 56.287 -0.020 0.000 0.924 234 K CB 1.232 33.717 32.500 -0.025 0.000 1.137 234 K HN -0.150 nan 8.250 nan 0.000 0.510 235 V N 3.838 123.736 119.914 -0.028 0.000 2.370 235 V HA 0.070 4.182 4.120 -0.015 0.000 0.279 235 V C 0.646 176.722 176.094 -0.030 0.000 1.029 235 V CA -0.446 61.833 62.300 -0.035 0.000 0.870 235 V CB 1.501 33.298 31.823 -0.042 0.000 0.984 235 V HN 0.222 nan 8.190 nan 0.000 0.451 236 Q N 2.517 122.298 119.800 -0.032 0.000 2.259 236 Q HA 0.153 4.484 4.340 -0.015 0.000 0.201 236 Q C 0.261 176.242 176.000 -0.031 0.000 0.938 236 Q CA 0.660 56.448 55.803 -0.025 0.000 0.872 236 Q CB 0.330 29.056 28.738 -0.020 0.000 0.971 236 Q HN 0.679 nan 8.270 nan 0.000 0.494 237 T N 1.556 116.078 114.554 -0.054 0.000 3.032 237 T HA 0.459 4.800 4.350 -0.015 0.000 0.312 237 T C -1.408 173.225 174.700 -0.112 0.000 1.078 237 T CA -0.657 61.399 62.100 -0.073 0.000 1.028 237 T CB 1.968 70.778 68.868 -0.097 0.000 1.091 237 T HN 0.042 nan 8.240 nan 0.000 0.457 238 L N 2.803 123.983 121.223 -0.072 0.000 2.282 238 L HA 0.644 4.975 4.340 -0.015 0.000 0.288 238 L C -0.110 176.630 176.870 -0.216 0.000 1.033 238 L CA -0.234 54.554 54.840 -0.086 0.000 0.807 238 L CB 1.016 43.126 42.059 0.085 0.000 1.209 238 L HN 0.741 nan 8.230 nan 0.000 0.423 239 E N 4.291 124.281 120.200 -0.349 0.000 2.155 239 E HA 0.685 5.027 4.350 -0.015 0.000 0.264 239 E C -1.282 175.110 176.600 -0.348 0.000 0.886 239 E CA -0.809 55.357 56.400 -0.389 0.000 0.752 239 E CB 1.411 30.921 29.700 -0.317 0.000 1.133 239 E HN 0.829 nan 8.360 nan 0.000 0.414 240 A N 4.624 127.265 122.820 -0.299 0.000 2.309 240 A HA 0.427 4.738 4.320 -0.015 0.000 0.298 240 A C -1.322 176.304 177.584 0.071 0.000 1.165 240 A CA -0.564 51.397 52.037 -0.127 0.000 0.821 240 A CB 0.408 19.436 19.000 0.046 0.000 1.102 240 A HN 0.606 nan 8.150 nan 0.000 0.500 241 W N 2.801 124.021 121.300 -0.133 0.000 2.296 241 W HA 0.464 5.115 4.660 -0.014 0.000 0.316 241 W C -0.836 175.576 176.519 -0.178 0.000 1.022 241 W CA -1.156 56.072 57.345 -0.195 0.000 1.324 241 W CB 1.053 30.345 29.460 -0.280 0.000 1.227 241 W HN 0.338 nan 8.180 nan 0.000 0.409 242 V N 6.558 126.501 119.914 0.048 0.000 2.353 242 V HA 0.169 4.280 4.120 -0.015 0.000 0.264 242 V C 0.459 176.537 176.094 -0.027 0.000 1.049 242 V CA -0.607 61.694 62.300 0.002 0.000 0.896 242 V CB 0.294 32.117 31.823 -0.001 0.000 1.025 242 V HN 0.121 nan 8.190 nan 0.000 0.475 243 I N 4.746 125.295 120.570 -0.036 0.000 2.379 243 I HA 0.251 4.412 4.170 -0.015 0.000 0.290 243 I C 0.473 176.594 176.117 0.007 0.000 1.063 243 I CA -0.299 60.978 61.300 -0.038 0.000 1.351 243 I CB -0.049 37.920 38.000 -0.052 0.000 1.410 243 I HN 0.552 nan 8.210 nan 0.000 0.505 244 H N 4.044 123.040 119.070 -0.123 0.000 2.764 244 H HA 0.305 4.852 4.556 -0.014 0.000 0.341 244 H C 1.283 176.597 175.328 -0.023 0.000 1.072 244 H CA 0.350 56.363 56.048 -0.059 0.000 1.444 244 H CB 1.119 30.863 29.762 -0.029 0.000 1.458 244 H HN 0.768 nan 8.280 nan 0.000 0.572 245 G N 2.177 111.009 108.800 0.054 0.000 2.833 245 G HA2 0.085 4.036 3.960 -0.015 0.000 0.210 245 G HA3 0.085 4.036 3.960 -0.015 0.000 0.210 245 G C 0.926 175.867 174.900 0.068 0.000 1.139 245 G CA 0.246 45.373 45.100 0.046 0.000 0.771 245 G HN 0.811 nan 8.290 nan 0.000 0.535 246 G N 0.172 109.027 108.800 0.092 0.000 2.391 246 G HA2 0.225 4.176 3.960 -0.015 0.000 0.234 246 G HA3 0.225 4.176 3.960 -0.015 0.000 0.234 246 G C 0.063 175.029 174.900 0.111 0.000 1.284 246 G CA -0.527 44.635 45.100 0.104 0.000 0.873 246 G HN 0.332 nan 8.290 nan 0.000 0.549 247 R N 1.721 122.266 120.500 0.075 0.000 2.878 247 R HA 0.198 4.529 4.340 -0.015 0.000 0.239 247 R C 0.361 176.696 176.300 0.059 0.000 1.515 247 R CA 0.189 56.323 56.100 0.058 0.000 1.210 247 R CB -0.632 29.691 30.300 0.038 0.000 1.209 247 R HN 0.802 nan 8.270 nan 0.000 0.610 248 E N 0.970 121.210 120.200 0.067 0.000 2.586 248 E HA -0.246 4.095 4.350 -0.015 0.000 0.259 248 E C -1.180 175.420 176.600 -0.001 0.000 1.107 248 E CA 1.110 57.530 56.400 0.033 0.000 0.754 248 E CB -1.323 28.383 29.700 0.010 0.000 1.335 248 E HN 0.803 nan 8.360 nan 0.000 0.411 249 D N -1.846 118.566 120.400 0.020 0.000 2.732 249 D HA 0.170 4.801 4.640 -0.015 0.000 0.203 249 D C -0.678 175.651 176.300 0.048 0.000 1.342 249 D CA -0.370 53.619 54.000 -0.019 0.000 1.190 249 D CB -0.283 40.496 40.800 -0.035 0.000 1.406 249 D HN -0.013 nan 8.370 nan 0.000 0.597 250 S N 0.577 116.347 115.700 0.117 0.000 2.759 250 S HA 0.769 5.231 4.470 -0.015 0.000 0.310 250 S C 0.282 175.047 174.600 0.276 0.000 1.123 250 S CA -0.934 57.409 58.200 0.237 0.000 0.959 250 S CB 1.425 64.886 63.200 0.435 0.000 1.172 250 S HN 0.295 nan 8.310 nan 0.000 0.539 251 R N 1.521 122.177 120.500 0.260 0.000 2.801 251 R HA 0.186 4.517 4.340 -0.015 0.000 0.273 251 R C -0.237 176.265 176.300 0.336 0.000 1.080 251 R CA -0.216 56.014 56.100 0.216 0.000 1.197 251 R CB 0.138 30.509 30.300 0.118 0.000 1.109 251 R HN 0.447 nan 8.270 nan 0.000 0.535 252 D N 1.359 121.894 120.400 0.226 0.000 2.402 252 D HA 0.025 4.656 4.640 -0.015 0.000 0.235 252 D C 0.413 176.793 176.300 0.133 0.000 1.226 252 D CA 0.165 54.288 54.000 0.206 0.000 0.918 252 D CB 0.274 41.163 40.800 0.148 0.000 1.043 252 D HN 0.404 nan 8.370 nan 0.000 0.506 253 L N 2.467 123.759 121.223 0.116 0.000 2.552 253 L HA -0.038 4.293 4.340 -0.015 0.000 0.227 253 L C 2.012 178.913 176.870 0.050 0.000 1.146 253 L CA 0.006 54.862 54.840 0.028 0.000 0.858 253 L CB -0.038 41.954 42.059 -0.111 0.000 0.969 253 L HN 0.492 nan 8.230 nan 0.000 0.451 254 c N -0.391 118.254 118.600 0.075 0.000 2.472 254 c HA -0.081 4.480 4.570 -0.015 0.000 0.278 254 c C 2.209 176.362 174.090 0.105 0.000 1.447 254 c CA 0.278 56.668 56.329 0.101 0.000 1.773 254 c CB -0.734 41.830 42.510 0.090 0.000 1.793 254 c HN 0.495 nan 8.230 nan 0.000 0.544 255 Q N 0.489 120.337 119.800 0.080 0.000 2.220 255 Q HA 0.158 4.489 4.340 -0.015 0.000 0.205 255 Q C 0.441 176.471 176.000 0.051 0.000 0.865 255 Q CA 0.049 55.891 55.803 0.065 0.000 0.960 255 Q CB -0.253 28.521 28.738 0.059 0.000 1.097 255 Q HN 0.615 nan 8.270 nan 0.000 0.493 256 D N 0.032 120.463 120.400 0.051 0.000 2.443 256 D HA -0.034 4.597 4.640 -0.015 0.000 0.239 256 D C -1.671 174.653 176.300 0.040 0.000 1.136 256 D CA -1.508 52.517 54.000 0.041 0.000 0.879 256 D CB 1.571 42.394 40.800 0.039 0.000 1.195 256 D HN -0.009 nan 8.370 nan 0.000 0.443 257 P HA -0.147 nan 4.420 nan 0.000 0.216 257 P C 1.380 178.707 177.300 0.045 0.000 1.150 257 P CA 1.700 64.818 63.100 0.030 0.000 0.837 257 P CB -0.028 31.689 31.700 0.028 0.000 0.786 258 T N -3.327 111.274 114.554 0.077 0.000 2.867 258 T HA -0.083 4.258 4.350 -0.015 0.000 0.268 258 T C 1.763 176.548 174.700 0.142 0.000 1.057 258 T CA 0.843 63.038 62.100 0.157 0.000 1.136 258 T CB -0.942 68.036 68.868 0.184 0.000 0.874 258 T HN -0.104 nan 8.240 nan 0.000 0.466 259 I N 1.283 121.894 120.570 0.069 0.000 2.353 259 I HA -0.020 4.141 4.170 -0.015 0.000 0.248 259 I C 2.551 178.571 176.117 -0.162 0.000 1.119 259 I CA 1.080 62.373 61.300 -0.011 0.000 1.417 259 I CB -0.847 37.209 38.000 0.093 0.000 1.078 259 I HN 0.239 nan 8.210 nan 0.000 0.421 260 K N 0.776 121.129 120.400 -0.079 0.000 2.097 260 K HA -0.205 4.106 4.320 -0.015 0.000 0.206 260 K C 1.910 178.410 176.600 -0.167 0.000 1.049 260 K CA 1.060 57.281 56.287 -0.110 0.000 0.933 260 K CB -0.327 32.151 32.500 -0.037 0.000 0.717 260 K HN 0.448 nan 8.250 nan 0.000 0.442 261 E N 0.829 120.964 120.200 -0.108 0.000 2.077 261 E HA -0.191 4.151 4.350 -0.015 0.000 0.193 261 E C 2.032 178.464 176.600 -0.281 0.000 0.989 261 E CA 0.761 57.108 56.400 -0.088 0.000 0.800 261 E CB -0.006 29.742 29.700 0.080 0.000 0.746 261 E HN 0.064 nan 8.360 nan 0.000 0.452 262 L N 1.840 122.740 121.223 -0.538 0.000 2.017 262 L HA -0.191 4.140 4.340 -0.015 0.000 0.208 262 L C 2.262 178.600 176.870 -0.886 0.000 1.073 262 L CA 2.222 56.465 54.840 -0.995 0.000 0.745 262 L CB -0.701 40.656 42.059 -1.169 0.000 0.894 262 L HN 0.196 nan 8.230 nan 0.000 0.432 263 E N -1.211 118.378 120.200 -1.018 0.000 2.085 263 E HA -0.270 4.071 4.350 -0.015 0.000 0.194 263 E C 2.264 178.600 176.600 -0.440 0.000 0.994 263 E CA 1.430 57.239 56.400 -0.984 0.000 0.801 263 E CB -0.222 29.062 29.700 -0.693 0.000 0.743 263 E HN 0.590 nan 8.360 nan 0.000 0.453 264 S N -0.081 115.433 115.700 -0.310 0.000 2.370 264 S HA -0.151 4.310 4.470 -0.015 0.000 0.226 264 S C 1.978 176.479 174.600 -0.166 0.000 1.033 264 S CA 1.237 59.331 58.200 -0.177 0.000 1.011 264 S CB -0.290 62.839 63.200 -0.118 0.000 0.852 264 S HN 0.333 nan 8.310 nan 0.000 0.457 265 I N 1.833 122.270 120.570 -0.221 0.000 2.179 265 I HA -0.161 4.000 4.170 -0.015 0.000 0.242 265 I C 2.359 178.363 176.117 -0.188 0.000 1.088 265 I CA 1.680 62.869 61.300 -0.185 0.000 1.357 265 I CB -0.460 37.402 38.000 -0.230 0.000 1.051 265 I HN 0.477 nan 8.210 nan 0.000 0.409 266 I N -2.017 118.409 120.570 -0.239 0.000 2.439 266 I HA -0.119 4.042 4.170 -0.015 0.000 0.251 266 I C 2.460 178.526 176.117 -0.085 0.000 1.139 266 I CA 1.156 62.364 61.300 -0.153 0.000 1.438 266 I CB -0.412 37.525 38.000 -0.106 0.000 1.085 266 I HN -0.030 nan 8.210 nan 0.000 0.427 267 S N 1.602 117.249 115.700 -0.089 0.000 2.370 267 S HA -0.165 4.296 4.470 -0.015 0.000 0.226 267 S C 1.931 176.507 174.600 -0.039 0.000 1.033 267 S CA 1.778 59.951 58.200 -0.046 0.000 1.011 267 S CB -0.332 62.839 63.200 -0.050 0.000 0.852 267 S HN 0.513 nan 8.310 nan 0.000 0.457 268 K N 0.668 121.039 120.400 -0.050 0.000 2.283 268 K HA 0.068 4.379 4.320 -0.015 0.000 0.202 268 K C 1.714 178.299 176.600 -0.024 0.000 1.048 268 K CA 0.606 56.874 56.287 -0.031 0.000 0.948 268 K CB -0.029 32.455 32.500 -0.028 0.000 0.742 268 K HN 0.213 nan 8.250 nan 0.000 0.458 269 R N 0.763 121.243 120.500 -0.034 0.000 2.320 269 R HA 0.057 4.389 4.340 -0.015 0.000 0.211 269 R C -0.022 176.265 176.300 -0.022 0.000 0.931 269 R CA 0.048 56.131 56.100 -0.027 0.000 1.071 269 R CB -0.436 29.838 30.300 -0.043 0.000 1.025 269 R HN 0.330 nan 8.270 nan 0.000 0.495 270 N N 0.707 119.396 118.700 -0.019 0.000 2.754 270 N HA -0.183 4.549 4.740 -0.015 0.000 0.248 270 N C -1.032 174.472 175.510 -0.011 0.000 1.093 270 N CA 0.084 53.127 53.050 -0.013 0.000 0.699 270 N CB -0.481 38.000 38.487 -0.010 0.000 1.016 270 N HN 0.199 nan 8.380 nan 0.000 0.552 271 I N 1.401 121.965 120.570 -0.011 0.000 2.509 271 I HA 0.199 4.360 4.170 -0.015 0.000 0.293 271 I C 0.390 176.519 176.117 0.019 0.000 1.020 271 I CA -0.687 60.610 61.300 -0.004 0.000 1.088 271 I CB 1.851 39.843 38.000 -0.014 0.000 1.267 271 I HN 0.061 nan 8.210 nan 0.000 0.430 272 Q N 4.074 123.887 119.800 0.022 0.000 2.373 272 Q HA 0.310 4.641 4.340 -0.015 0.000 0.255 272 Q C -1.184 174.874 176.000 0.096 0.000 0.980 272 Q CA -0.066 55.764 55.803 0.044 0.000 0.882 272 Q CB 1.435 30.181 28.738 0.012 0.000 1.249 272 Q HN 0.409 nan 8.270 nan 0.000 0.438 273 F N 0.963 120.883 119.950 -0.050 0.000 2.467 273 F HA 0.426 4.945 4.527 -0.014 0.000 0.336 273 F C -0.607 175.172 175.800 -0.035 0.000 1.123 273 F CA -0.477 57.490 58.000 -0.056 0.000 0.964 273 F CB 1.753 40.714 39.000 -0.066 0.000 1.136 273 F HN 0.400 nan 8.300 nan 0.000 0.447 274 S N 5.479 120.704 115.700 -0.791 0.000 2.513 274 S HA 0.752 5.213 4.470 -0.015 0.000 0.299 274 S C -1.478 172.580 174.600 -0.903 0.000 1.087 274 S CA -0.466 57.370 58.200 -0.607 0.000 1.012 274 S CB 1.167 64.197 63.200 -0.283 0.000 1.044 274 S HN 0.905 nan 8.310 nan 0.000 0.485 275 c N 5.144 123.453 118.600 -0.485 0.000 2.609 275 c HA 0.807 5.368 4.570 -0.015 0.000 0.313 275 c C -1.674 172.373 174.090 -0.071 0.000 1.175 275 c CA -0.625 55.537 56.329 -0.278 0.000 1.434 275 c CB 1.003 43.439 42.510 -0.124 0.000 2.005 275 c HN 0.885 nan 8.230 nan 0.000 0.471 276 K N 4.302 124.705 120.400 0.004 0.000 2.371 276 K HA 0.434 4.746 4.320 -0.015 0.000 0.251 276 K C -0.956 175.577 176.600 -0.112 0.000 0.934 276 K CA -0.470 55.794 56.287 -0.040 0.000 0.798 276 K CB 1.764 34.227 32.500 -0.061 0.000 1.204 276 K HN 0.726 nan 8.250 nan 0.000 0.427 277 N N 2.358 120.928 118.700 -0.216 0.000 2.472 277 N HA 0.306 5.037 4.740 -0.015 0.000 0.277 277 N C -0.327 174.835 175.510 -0.581 0.000 1.081 277 N CA -0.178 52.605 53.050 -0.446 0.000 0.973 277 N CB 1.268 39.237 38.487 -0.863 0.000 1.105 277 N HN 0.395 nan 8.380 nan 0.000 0.470 278 I N 3.408 123.661 120.570 -0.527 0.000 2.388 278 I HA 0.118 4.279 4.170 -0.015 0.000 0.281 278 I C 0.345 176.196 176.117 -0.444 0.000 1.046 278 I CA -0.474 60.522 61.300 -0.508 0.000 1.187 278 I CB 0.350 37.968 38.000 -0.636 0.000 1.351 278 I HN 0.510 nan 8.210 nan 0.000 0.472 279 Y N 4.149 124.239 120.300 -0.349 0.000 2.263 279 Y HA 0.052 4.593 4.550 -0.015 0.000 0.292 279 Y C 1.010 176.817 175.900 -0.156 0.000 1.130 279 Y CA 0.797 58.632 58.100 -0.442 0.000 1.179 279 Y CB 0.051 38.271 38.460 -0.400 0.000 0.998 279 Y HN 0.338 nan 8.280 nan 0.000 0.532 280 R N -0.088 120.441 120.500 0.047 0.000 2.443 280 R HA 0.210 4.541 4.340 -0.015 0.000 0.287 280 R C -2.325 174.024 176.300 0.081 0.000 1.425 280 R CA -1.564 54.575 56.100 0.064 0.000 1.300 280 R CB 0.930 31.269 30.300 0.064 0.000 1.129 280 R HN -0.006 nan 8.270 nan 0.000 0.577 281 P HA -0.222 nan 4.420 nan 0.000 0.216 281 P C 0.406 177.807 177.300 0.167 0.000 1.154 281 P CA 1.337 64.504 63.100 0.113 0.000 0.865 281 P CB 0.364 32.107 31.700 0.071 0.000 0.789 282 D N -0.737 119.726 120.400 0.104 0.000 2.097 282 D HA -0.137 4.494 4.640 -0.015 0.000 0.195 282 D C 1.892 178.237 176.300 0.075 0.000 0.989 282 D CA 1.153 55.201 54.000 0.080 0.000 0.827 282 D CB -0.503 40.328 40.800 0.052 0.000 0.966 282 D HN 0.200 nan 8.370 nan 0.000 0.456 283 K N -0.269 120.179 120.400 0.080 0.000 2.026 283 K HA -0.124 4.187 4.320 -0.015 0.000 0.208 283 K C 2.120 178.767 176.600 0.079 0.000 1.048 283 K CA 0.515 56.840 56.287 0.063 0.000 0.929 283 K CB -0.388 32.148 32.500 0.059 0.000 0.713 283 K HN 0.082 nan 8.250 nan 0.000 0.439 284 F N 2.230 122.165 119.950 -0.025 0.000 2.063 284 F HA -0.277 4.241 4.527 -0.015 0.000 0.298 284 F C 1.893 177.693 175.800 0.000 0.000 1.109 284 F CA 1.527 59.502 58.000 -0.041 0.000 1.212 284 F CB -0.480 38.473 39.000 -0.079 0.000 0.973 284 F HN -0.051 nan 8.300 nan 0.000 0.480 285 L N -0.252 120.939 121.223 -0.053 0.000 2.042 285 L HA -0.242 4.089 4.340 -0.015 0.000 0.210 285 L C 2.555 179.342 176.870 -0.139 0.000 1.076 285 L CA 1.672 56.436 54.840 -0.127 0.000 0.749 285 L CB -0.703 41.377 42.059 0.034 0.000 0.893 285 L HN 0.271 nan 8.230 nan 0.000 0.432 286 Q N -0.461 119.293 119.800 -0.077 0.000 2.119 286 Q HA -0.174 4.157 4.340 -0.015 0.000 0.201 286 Q C 2.297 178.237 176.000 -0.099 0.000 0.972 286 Q CA 1.909 57.671 55.803 -0.069 0.000 0.847 286 Q CB -0.542 28.176 28.738 -0.033 0.000 0.903 286 Q HN 0.505 nan 8.270 nan 0.000 0.433 287 c N -1.223 117.303 118.600 -0.123 0.000 2.429 287 c HA -0.049 4.512 4.570 -0.015 0.000 0.277 287 c C 2.602 176.582 174.090 -0.183 0.000 1.262 287 c CA 0.735 56.985 56.329 -0.131 0.000 1.733 287 c CB -0.995 41.449 42.510 -0.110 0.000 2.010 287 c HN 0.346 nan 8.230 nan 0.000 0.483 288 V N 1.170 120.905 119.914 -0.298 0.000 2.343 288 V HA -0.243 3.868 4.120 -0.015 0.000 0.247 288 V C 2.414 178.385 176.094 -0.205 0.000 1.051 288 V CA 1.900 64.023 62.300 -0.295 0.000 1.036 288 V CB -0.618 30.959 31.823 -0.409 0.000 0.654 288 V HN 0.585 nan 8.190 nan 0.000 0.451 289 K N 0.095 120.393 120.400 -0.171 0.000 2.057 289 K HA -0.107 4.204 4.320 -0.015 0.000 0.207 289 K C 0.930 177.472 176.600 -0.098 0.000 1.049 289 K CA 1.238 57.451 56.287 -0.123 0.000 0.931 289 K CB -0.057 32.388 32.500 -0.093 0.000 0.714 289 K HN 0.346 nan 8.250 nan 0.000 0.440 290 N N 0.506 119.152 118.700 -0.090 0.000 2.609 290 N HA 0.226 4.957 4.740 -0.015 0.000 0.268 290 N C -2.939 172.532 175.510 -0.065 0.000 1.106 290 N CA -2.009 51.000 53.050 -0.068 0.000 0.823 290 N CB 1.206 39.662 38.487 -0.052 0.000 1.263 290 N HN -0.210 nan 8.380 nan 0.000 0.533 291 P HA 0.262 nan 4.420 nan 0.000 0.274 291 P C -0.074 177.203 177.300 -0.039 0.000 1.260 291 P CA 0.206 63.274 63.100 -0.054 0.000 0.793 291 P CB 0.680 32.350 31.700 -0.050 0.000 1.048 292 E N -1.710 118.471 120.200 -0.031 0.000 4.520 292 E HA -0.294 4.047 4.350 -0.015 0.000 0.303 292 E C 0.570 177.160 176.600 -0.018 0.000 0.697 292 E CA 1.672 58.059 56.400 -0.022 0.000 1.710 292 E CB -1.542 28.147 29.700 -0.020 0.000 1.812 292 E HN 0.675 nan 8.360 nan 0.000 0.436 293 D N 0.515 120.904 120.400 -0.018 0.000 2.504 293 D HA 0.045 4.676 4.640 -0.015 0.000 0.276 293 D C 0.705 176.996 176.300 -0.015 0.000 1.073 293 D CA 0.904 54.895 54.000 -0.015 0.000 0.905 293 D CB 0.365 41.157 40.800 -0.015 0.000 1.350 293 D HN 0.200 nan 8.370 nan 0.000 0.496 294 S N -0.306 115.384 115.700 -0.017 0.000 2.617 294 S HA 0.124 4.585 4.470 -0.015 0.000 0.255 294 S C 0.913 175.504 174.600 -0.015 0.000 1.318 294 S CA -0.045 58.145 58.200 -0.017 0.000 0.978 294 S CB 0.603 63.791 63.200 -0.020 0.000 0.961 294 S HN 0.291 nan 8.310 nan 0.000 0.582 295 S N -1.073 114.619 115.700 -0.013 0.000 3.227 295 S HA 0.228 4.689 4.470 -0.015 0.000 0.249 295 S C 0.349 174.943 174.600 -0.010 0.000 1.322 295 S CA -0.843 57.350 58.200 -0.011 0.000 1.253 295 S CB -1.849 61.344 63.200 -0.011 0.000 1.076 295 S HN 0.588 nan 8.310 nan 0.000 0.471 296 c N 0.000 118.593 118.600 -0.011 0.000 2.653 296 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 296 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 296 c CB 0.000 42.499 42.510 -0.019 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568