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 3dzg_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 VEVHNLQPEK 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 0.000 176.258 176.300 -0.070 0.000 0.893 45 R CA 0.000 55.985 56.100 -0.192 0.000 0.921 45 R CB 0.000 30.024 30.300 -0.460 0.000 0.687 46 W N 1.306 122.603 121.300 -0.006 0.000 3.220 46 W HA 0.509 5.159 4.660 -0.016 0.000 0.328 46 W C -0.226 176.286 176.519 -0.011 0.000 1.205 46 W CA -0.566 56.776 57.345 -0.005 0.000 1.773 46 W CB 0.368 29.826 29.460 -0.004 0.000 1.086 46 W HN 0.018 nan 8.180 nan 0.000 0.622 47 R N 1.906 122.165 120.500 -0.402 0.000 2.540 47 R HA 0.413 4.744 4.340 -0.015 0.000 0.287 47 R C -0.283 175.912 176.300 -0.176 0.000 0.980 47 R CA -0.665 55.287 56.100 -0.247 0.000 0.966 47 R CB 1.661 31.730 30.300 -0.385 0.000 1.106 47 R HN 0.103 nan 8.270 nan 0.000 0.480 48 Q N -0.139 119.594 119.800 -0.112 0.000 2.306 48 Q HA 0.235 4.566 4.340 -0.015 0.000 0.265 48 Q C 0.442 176.313 176.000 -0.215 0.000 1.022 48 Q CA -0.517 55.216 55.803 -0.116 0.000 0.853 48 Q CB 2.231 30.952 28.738 -0.029 0.000 1.327 48 Q HN 0.569 nan 8.270 nan 0.000 0.449 49 T N 0.341 114.690 114.554 -0.342 0.000 2.821 49 T HA -0.086 4.255 4.350 -0.015 0.000 0.267 49 T C -0.128 174.035 174.700 -0.896 0.000 1.046 49 T CA 1.350 63.002 62.100 -0.747 0.000 1.139 49 T CB 0.030 68.302 68.868 -0.994 0.000 0.871 49 T HN 0.453 nan 8.240 nan 0.000 0.454 50 W N -0.795 120.493 121.300 -0.021 0.000 2.929 50 W HA 0.533 5.180 4.660 -0.021 0.000 0.345 50 W C 1.081 177.598 176.519 -0.004 0.000 1.151 50 W CA -0.941 56.394 57.345 -0.015 0.000 1.111 50 W CB 1.273 30.717 29.460 -0.027 0.000 1.449 50 W HN -0.340 nan 8.180 nan 0.000 0.572 51 S N 0.003 115.881 115.700 0.296 0.000 2.478 51 S HA 0.144 4.605 4.470 -0.015 0.000 0.222 51 S C 0.653 175.331 174.600 0.130 0.000 1.008 51 S CA 0.326 58.623 58.200 0.162 0.000 0.928 51 S CB -0.103 63.177 63.200 0.133 0.000 0.781 51 S HN 0.536 nan 8.310 nan 0.000 0.518 52 G N 1.982 110.863 108.800 0.134 0.000 2.502 52 G HA2 0.523 4.474 3.960 -0.015 0.000 0.305 52 G HA3 0.523 4.474 3.960 -0.015 0.000 0.305 52 G C -3.081 171.859 174.900 0.067 0.000 1.190 52 G CA -1.674 43.470 45.100 0.073 0.000 0.933 52 G HN 0.033 nan 8.290 nan 0.000 0.503 53 P HA 0.174 nan 4.420 nan 0.000 0.267 53 P C 0.710 178.025 177.300 0.026 0.000 1.200 53 P CA 0.145 63.269 63.100 0.041 0.000 0.772 53 P CB 0.793 32.511 31.700 0.030 0.000 0.855 54 G N 1.277 110.108 108.800 0.053 0.000 2.535 54 G HA2 0.243 4.194 3.960 -0.015 0.000 0.282 54 G HA3 0.243 4.194 3.960 -0.015 0.000 0.282 54 G C -0.500 174.402 174.900 0.002 0.000 1.350 54 G CA -0.343 44.781 45.100 0.041 0.000 1.039 54 G HN 0.383 nan 8.290 nan 0.000 0.509 55 T N 0.985 115.510 114.554 -0.048 0.000 2.928 55 T HA 0.270 4.611 4.350 -0.015 0.000 0.305 55 T C 0.741 175.525 174.700 0.140 0.000 1.035 55 T CA 0.251 62.280 62.100 -0.118 0.000 1.145 55 T CB 0.410 69.042 68.868 -0.392 0.000 0.963 55 T HN 0.453 nan 8.240 nan 0.000 0.545 56 T N 4.448 119.085 114.554 0.138 0.000 2.934 56 T HA 0.080 4.421 4.350 -0.015 0.000 0.306 56 T C 0.795 175.708 174.700 0.355 0.000 1.042 56 T CA -0.288 61.956 62.100 0.240 0.000 1.145 56 T CB 0.130 69.159 68.868 0.268 0.000 0.982 56 T HN 0.607 nan 8.240 nan 0.000 0.544 57 K N 2.950 123.494 120.400 0.240 0.000 2.485 57 K HA 0.057 4.369 4.320 -0.015 0.000 0.277 57 K C 0.156 176.845 176.600 0.149 0.000 0.990 57 K CA -0.182 56.193 56.287 0.145 0.000 0.994 57 K CB 0.287 32.806 32.500 0.032 0.000 0.906 57 K HN 0.622 nan 8.250 nan 0.000 0.488 58 R N 0.972 121.527 120.500 0.092 0.000 3.641 58 R HA -0.231 4.100 4.340 -0.015 0.000 0.286 58 R C 0.499 176.853 176.300 0.089 0.000 1.153 58 R CA 0.613 56.745 56.100 0.053 0.000 0.775 58 R CB -2.181 28.107 30.300 -0.021 0.000 1.215 58 R HN 0.784 nan 8.270 nan 0.000 0.474 59 F N 1.653 121.666 119.950 0.105 0.000 2.065 59 F HA -0.128 4.391 4.527 -0.013 0.000 0.298 59 F C -0.705 174.925 175.800 -0.283 0.000 1.112 59 F CA 1.875 59.870 58.000 -0.009 0.000 1.212 59 F CB -0.647 38.419 39.000 0.110 0.000 0.975 59 F HN 0.036 nan 8.300 nan 0.000 0.476 60 P HA -0.153 nan 4.420 nan 0.000 0.215 60 P C 1.285 177.978 177.300 -1.012 0.000 1.157 60 P CA 2.105 64.444 63.100 -1.269 0.000 0.863 60 P CB -0.044 31.246 31.700 -0.683 0.000 0.787 61 E N -1.001 118.888 120.200 -0.518 0.000 2.085 61 E HA -0.145 4.197 4.350 -0.015 0.000 0.194 61 E C 1.972 178.367 176.600 -0.342 0.000 0.994 61 E CA 1.809 57.990 56.400 -0.365 0.000 0.801 61 E CB -1.233 28.346 29.700 -0.202 0.000 0.743 61 E HN 0.224 nan 8.360 nan 0.000 0.453 62 T N 0.108 114.462 114.554 -0.333 0.000 2.777 62 T HA -0.109 4.233 4.350 -0.015 0.000 0.266 62 T C 2.021 176.525 174.700 -0.327 0.000 1.040 62 T CA 1.161 63.107 62.100 -0.257 0.000 1.141 62 T CB -0.263 68.501 68.868 -0.174 0.000 0.868 62 T HN -0.030 nan 8.240 nan 0.000 0.444 63 V N 1.369 120.931 119.914 -0.587 0.000 2.343 63 V HA -0.098 4.013 4.120 -0.015 0.000 0.247 63 V C 2.405 178.327 176.094 -0.286 0.000 1.051 63 V CA 1.245 63.239 62.300 -0.510 0.000 1.036 63 V CB -0.649 30.686 31.823 -0.813 0.000 0.654 63 V HN 0.298 nan 8.190 nan 0.000 0.451 64 L N 0.644 121.630 121.223 -0.395 0.000 2.046 64 L HA -0.114 4.218 4.340 -0.015 0.000 0.208 64 L C 2.468 179.274 176.870 -0.107 0.000 1.077 64 L CA 2.330 57.041 54.840 -0.215 0.000 0.747 64 L CB -0.815 41.065 42.059 -0.298 0.000 0.896 64 L HN 0.245 nan 8.230 nan 0.000 0.432 65 A N -0.743 122.002 122.820 -0.125 0.000 1.933 65 A HA -0.202 4.109 4.320 -0.015 0.000 0.218 65 A C 2.410 180.018 177.584 0.039 0.000 1.175 65 A CA 1.665 53.675 52.037 -0.045 0.000 0.628 65 A CB -0.509 18.455 19.000 -0.059 0.000 0.814 65 A HN 0.471 nan 8.150 nan 0.000 0.444 66 R N -1.351 119.182 120.500 0.054 0.000 2.092 66 R HA -0.120 4.212 4.340 -0.015 0.000 0.231 66 R C 2.337 178.815 176.300 0.298 0.000 1.119 66 R CA 1.278 57.523 56.100 0.241 0.000 0.970 66 R CB -0.794 29.612 30.300 0.176 0.000 0.864 66 R HN 0.666 nan 8.270 nan 0.000 0.440 67 c N 0.350 119.042 118.600 0.153 0.000 2.432 67 c HA -0.063 4.499 4.570 -0.015 0.000 0.277 67 c C 2.609 176.773 174.090 0.123 0.000 1.249 67 c CA 0.642 57.050 56.329 0.132 0.000 1.725 67 c CB -0.718 41.842 42.510 0.083 0.000 2.028 67 c HN 0.275 nan 8.230 nan 0.000 0.477 68 V N 1.270 121.233 119.914 0.081 0.000 2.287 68 V HA -0.248 3.863 4.120 -0.015 0.000 0.248 68 V C 2.610 178.745 176.094 0.068 0.000 1.053 68 V CA 2.499 64.833 62.300 0.058 0.000 1.027 68 V CB -0.861 30.978 31.823 0.027 0.000 0.646 68 V HN 0.631 nan 8.190 nan 0.000 0.447 69 K N -0.996 119.464 120.400 0.100 0.000 2.057 69 K HA -0.239 4.072 4.320 -0.015 0.000 0.207 69 K C 2.248 178.867 176.600 0.033 0.000 1.049 69 K CA 1.849 58.190 56.287 0.090 0.000 0.931 69 K CB -0.362 32.238 32.500 0.167 0.000 0.714 69 K HN 0.512 nan 8.250 nan 0.000 0.440 70 Y N 1.639 121.882 120.300 -0.096 0.000 2.165 70 Y HA -0.267 4.275 4.550 -0.014 0.000 0.286 70 Y C 2.400 178.275 175.900 -0.042 0.000 1.155 70 Y CA 2.499 60.453 58.100 -0.244 0.000 1.164 70 Y CB -0.428 37.809 38.460 -0.372 0.000 0.978 70 Y HN 0.303 nan 8.280 nan 0.000 0.513 71 T N -2.729 111.905 114.554 0.133 0.000 2.951 71 T HA -0.112 4.229 4.350 -0.015 0.000 0.268 71 T C 1.524 176.216 174.700 -0.014 0.000 1.073 71 T CA 1.355 63.502 62.100 0.078 0.000 1.134 71 T CB -0.345 68.564 68.868 0.069 0.000 0.884 71 T HN 0.468 nan 8.240 nan 0.000 0.479 72 E N 1.057 121.235 120.200 -0.036 0.000 2.047 72 E HA 0.002 4.343 4.350 -0.015 0.000 0.191 72 E C 2.108 178.626 176.600 -0.137 0.000 0.987 72 E CA 1.243 57.605 56.400 -0.064 0.000 0.799 72 E CB -0.315 29.358 29.700 -0.045 0.000 0.752 72 E HN 0.535 nan 8.360 nan 0.000 0.449 73 I N 0.001 120.429 120.570 -0.237 0.000 2.315 73 I HA -0.183 3.978 4.170 -0.015 0.000 0.248 73 I C 0.520 176.287 176.117 -0.584 0.000 1.117 73 I CA 0.995 62.037 61.300 -0.431 0.000 1.404 73 I CB -0.059 37.593 38.000 -0.580 0.000 1.071 73 I HN 0.050 nan 8.210 nan 0.000 0.419 74 H N 0.207 119.079 119.070 -0.330 0.000 2.539 74 H HA 0.196 4.744 4.556 -0.014 0.000 0.247 74 H C -1.897 173.371 175.328 -0.099 0.000 1.363 74 H CA -1.636 54.257 56.048 -0.259 0.000 1.371 74 H CB 0.486 29.953 29.762 -0.491 0.000 1.438 74 H HN -0.052 nan 8.280 nan 0.000 0.523 75 P HA -0.237 nan 4.420 nan 0.000 0.218 75 P C 1.596 178.948 177.300 0.087 0.000 1.146 75 P CA 1.051 64.172 63.100 0.035 0.000 0.813 75 P CB 0.416 32.125 31.700 0.016 0.000 0.778 76 E N -0.878 119.397 120.200 0.124 0.000 2.409 76 E HA -0.121 4.221 4.350 -0.015 0.000 0.198 76 E C 1.108 177.841 176.600 0.222 0.000 1.024 76 E CA 1.045 57.544 56.400 0.165 0.000 0.861 76 E CB -0.645 29.150 29.700 0.159 0.000 0.788 76 E HN 0.240 nan 8.360 nan 0.000 0.521 77 M N 0.476 120.164 119.600 0.147 0.000 2.404 77 M HA 0.229 4.700 4.480 -0.015 0.000 0.271 77 M C 1.199 177.388 176.300 -0.185 0.000 1.128 77 M CA 0.008 55.301 55.300 -0.013 0.000 0.982 77 M CB 0.020 32.707 32.600 0.144 0.000 1.445 77 M HN 0.033 nan 8.290 nan 0.000 0.495 78 R N 0.033 120.516 120.500 -0.029 0.000 2.316 78 R HA -0.059 4.272 4.340 -0.015 0.000 0.202 78 R C 1.860 178.143 176.300 -0.028 0.000 1.029 78 R CA 0.681 56.769 56.100 -0.021 0.000 1.018 78 R CB -0.273 30.047 30.300 0.032 0.000 0.888 78 R HN 0.551 nan 8.270 nan 0.000 0.471 79 H N -1.331 117.771 119.070 0.054 0.000 2.561 79 H HA 0.063 4.611 4.556 -0.015 0.000 0.278 79 H C 0.425 175.779 175.328 0.044 0.000 1.014 79 H CA 0.162 56.236 56.048 0.043 0.000 1.211 79 H CB -0.273 29.511 29.762 0.038 0.000 1.365 79 H HN -0.096 nan 8.280 nan 0.000 0.594 80 V N 2.387 122.112 119.914 -0.316 0.000 2.686 80 V HA -0.019 4.092 4.120 -0.015 0.000 0.295 80 V C 0.471 176.548 176.094 -0.027 0.000 1.055 80 V CA -0.226 61.984 62.300 -0.151 0.000 1.050 80 V CB 1.686 33.387 31.823 -0.204 0.000 0.984 80 V HN 0.380 nan 8.190 nan 0.000 0.482 81 D N 3.356 123.766 120.400 0.017 0.000 2.412 81 D HA 0.149 4.781 4.640 -0.015 0.000 0.224 81 D C 0.721 177.048 176.300 0.046 0.000 1.093 81 D CA -0.389 53.631 54.000 0.034 0.000 0.850 81 D CB 1.544 42.370 40.800 0.043 0.000 1.046 81 D HN 0.622 nan 8.370 nan 0.000 0.507 82 c N 2.894 121.522 118.600 0.047 0.000 2.422 82 c HA -0.135 4.427 4.570 -0.015 0.000 0.279 82 c C 2.472 176.628 174.090 0.111 0.000 1.305 82 c CA 0.467 56.838 56.329 0.069 0.000 1.757 82 c CB -0.598 41.944 42.510 0.053 0.000 1.962 82 c HN 0.699 nan 8.230 nan 0.000 0.499 83 Q N 1.482 121.341 119.800 0.098 0.000 2.084 83 Q HA -0.134 4.197 4.340 -0.015 0.000 0.202 83 Q C 2.231 178.318 176.000 0.145 0.000 0.978 83 Q CA 2.307 58.194 55.803 0.140 0.000 0.844 83 Q CB -0.371 28.426 28.738 0.098 0.000 0.898 83 Q HN 0.612 nan 8.270 nan 0.000 0.426 84 S N -0.859 114.896 115.700 0.091 0.000 2.382 84 S HA -0.106 4.355 4.470 -0.015 0.000 0.228 84 S C 1.916 176.556 174.600 0.067 0.000 1.027 84 S CA 1.085 59.322 58.200 0.061 0.000 0.991 84 S CB -0.344 62.883 63.200 0.045 0.000 0.823 84 S HN 0.253 nan 8.310 nan 0.000 0.469 85 V N 1.501 121.475 119.914 0.100 0.000 2.261 85 V HA -0.202 3.910 4.120 -0.015 0.000 0.246 85 V C 1.968 178.180 176.094 0.197 0.000 1.047 85 V CA 1.748 64.123 62.300 0.124 0.000 1.015 85 V CB -0.699 31.197 31.823 0.121 0.000 0.642 85 V HN 0.749 nan 8.190 nan 0.000 0.446 86 W N 1.209 122.537 121.300 0.046 0.000 2.358 86 W HA -0.210 4.441 4.660 -0.015 0.000 0.303 86 W C 2.070 178.616 176.519 0.044 0.000 1.208 86 W CA 1.884 59.243 57.345 0.023 0.000 1.274 86 W CB -0.248 29.177 29.460 -0.058 0.000 1.138 86 W HN 0.349 nan 8.180 nan 0.000 0.515 87 D N 0.797 121.069 120.400 -0.213 0.000 2.123 87 D HA -0.161 4.470 4.640 -0.015 0.000 0.196 87 D C 2.376 178.507 176.300 -0.282 0.000 0.992 87 D CA 2.083 55.886 54.000 -0.328 0.000 0.833 87 D CB -0.809 39.924 40.800 -0.112 0.000 0.954 87 D HN 0.214 nan 8.370 nan 0.000 0.455 88 A N 0.269 123.013 122.820 -0.127 0.000 1.930 88 A HA -0.154 4.157 4.320 -0.015 0.000 0.217 88 A C 2.050 179.608 177.584 -0.043 0.000 1.175 88 A CA 0.756 52.748 52.037 -0.074 0.000 0.627 88 A CB -0.778 18.216 19.000 -0.010 0.000 0.815 88 A HN 0.159 nan 8.150 nan 0.000 0.443 89 F N 0.840 120.668 119.950 -0.203 0.000 2.075 89 F HA -0.110 4.408 4.527 -0.015 0.000 0.297 89 F C 2.215 177.851 175.800 -0.275 0.000 1.113 89 F CA 1.857 59.781 58.000 -0.126 0.000 1.218 89 F CB -0.494 38.442 39.000 -0.107 0.000 0.984 89 F HN 0.272 nan 8.300 nan 0.000 0.472 90 K N -0.207 119.849 120.400 -0.573 0.000 2.103 90 K HA -0.127 4.184 4.320 -0.015 0.000 0.207 90 K C 2.233 178.410 176.600 -0.704 0.000 1.048 90 K CA 1.487 57.212 56.287 -0.938 0.000 0.930 90 K CB -0.823 30.888 32.500 -1.315 0.000 0.716 90 K HN 0.370 nan 8.250 nan 0.000 0.444 91 G N 0.098 108.640 108.800 -0.429 0.000 2.471 91 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.219 91 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.219 91 G C 1.465 176.216 174.900 -0.248 0.000 1.125 91 G CA 0.708 45.626 45.100 -0.303 0.000 0.775 91 G HN 0.428 nan 8.290 nan 0.000 0.548 92 A N 0.375 123.067 122.820 -0.213 0.000 2.015 92 A HA 0.242 4.553 4.320 -0.015 0.000 0.219 92 A C 1.870 179.376 177.584 -0.131 0.000 1.163 92 A CA 1.592 53.456 52.037 -0.288 0.000 0.646 92 A CB -0.304 18.298 19.000 -0.662 0.000 0.806 92 A HN 0.879 nan 8.150 nan 0.000 0.448 93 F N -3.416 116.474 119.950 -0.100 0.000 2.883 93 F HA 0.485 5.002 4.527 -0.015 0.000 0.351 93 F C 0.055 175.865 175.800 0.017 0.000 0.970 93 F CA -1.153 56.851 58.000 0.006 0.000 1.130 93 F CB 0.240 39.349 39.000 0.181 0.000 1.015 93 F HN -0.175 nan 8.300 nan 0.000 0.585 94 I N 2.669 122.822 120.570 -0.696 0.000 2.648 94 I HA 0.052 4.213 4.170 -0.015 0.000 0.284 94 I C 1.146 177.155 176.117 -0.180 0.000 1.153 94 I CA 0.864 61.895 61.300 -0.448 0.000 1.426 94 I CB 0.570 38.255 38.000 -0.526 0.000 1.381 94 I HN 0.592 nan 8.210 nan 0.000 0.571 95 S N 2.595 118.240 115.700 -0.092 0.000 2.691 95 S HA -0.184 4.277 4.470 -0.015 0.000 0.262 95 S C 0.391 174.981 174.600 -0.017 0.000 1.284 95 S CA 0.998 59.145 58.200 -0.089 0.000 1.372 95 S CB -0.969 62.155 63.200 -0.127 0.000 1.693 95 S HN 0.694 nan 8.310 nan 0.000 0.647 96 K N 1.385 121.835 120.400 0.084 0.000 2.110 96 K HA 0.330 4.642 4.320 -0.015 0.000 0.263 96 K C 0.089 176.891 176.600 0.337 0.000 0.975 96 K CA -0.747 55.668 56.287 0.215 0.000 0.895 96 K CB 0.546 33.136 32.500 0.150 0.000 1.060 96 K HN 0.266 nan 8.250 nan 0.000 0.448 97 H N 4.792 124.101 119.070 0.397 0.000 3.004 97 H HA 0.015 4.564 4.556 -0.012 0.000 0.316 97 H C -1.813 173.596 175.328 0.134 0.000 1.014 97 H CA -1.250 54.968 56.048 0.282 0.000 1.454 97 H CB 1.014 30.807 29.762 0.052 0.000 1.472 97 H HN 0.346 nan 8.280 nan 0.000 0.571 98 P HA 0.023 nan 4.420 nan 0.000 0.253 98 P C 0.457 177.681 177.300 -0.127 0.000 1.281 98 P CA 0.259 63.294 63.100 -0.110 0.000 0.792 98 P CB -0.288 31.225 31.700 -0.311 0.000 1.193 99 c N -0.873 117.841 118.600 0.191 0.000 3.038 99 c HA 0.260 4.821 4.570 -0.015 0.000 0.279 99 c C 1.131 175.260 174.090 0.066 0.000 1.276 99 c CA 0.018 56.394 56.329 0.078 0.000 1.697 99 c CB -0.763 41.815 42.510 0.113 0.000 2.032 99 c HN 0.188 nan 8.230 nan 0.000 0.636 100 D N 0.639 121.113 120.400 0.124 0.000 2.501 100 D HA 0.218 4.849 4.640 -0.015 0.000 0.224 100 D C 0.348 176.697 176.300 0.082 0.000 1.202 100 D CA 0.083 54.124 54.000 0.068 0.000 0.829 100 D CB 0.284 41.119 40.800 0.058 0.000 1.023 100 D HN 0.256 nan 8.370 nan 0.000 0.499 101 I N 1.915 122.542 120.570 0.095 0.000 2.634 101 I HA 0.112 4.273 4.170 -0.015 0.000 0.284 101 I C 1.258 177.443 176.117 0.114 0.000 1.124 101 I CA 0.135 61.503 61.300 0.113 0.000 1.417 101 I CB 0.571 38.670 38.000 0.166 0.000 1.396 101 I HN -0.098 nan 8.210 nan 0.000 0.571 102 T N 0.987 115.605 114.554 0.107 0.000 2.930 102 T HA 0.397 4.738 4.350 -0.015 0.000 0.290 102 T C 0.796 175.592 174.700 0.160 0.000 1.052 102 T CA -0.774 61.390 62.100 0.106 0.000 1.017 102 T CB 2.139 71.045 68.868 0.064 0.000 1.137 102 T HN 0.566 nan 8.240 nan 0.000 0.511 103 E N 0.464 120.749 120.200 0.141 0.000 2.118 103 E HA -0.189 4.153 4.350 -0.015 0.000 0.195 103 E C 1.662 178.343 176.600 0.135 0.000 0.992 103 E CA 1.559 58.053 56.400 0.157 0.000 0.804 103 E CB -0.060 29.692 29.700 0.087 0.000 0.741 103 E HN 0.755 nan 8.360 nan 0.000 0.458 104 E N 1.074 121.322 120.200 0.080 0.000 2.153 104 E HA -0.171 4.170 4.350 -0.015 0.000 0.194 104 E C 1.573 178.192 176.600 0.031 0.000 0.988 104 E CA 0.985 57.415 56.400 0.049 0.000 0.811 104 E CB -0.095 29.622 29.700 0.029 0.000 0.746 104 E HN 0.201 nan 8.360 nan 0.000 0.466 105 D N -0.228 120.179 120.400 0.012 0.000 2.221 105 D HA -0.164 4.467 4.640 -0.015 0.000 0.204 105 D C 1.017 177.215 176.300 -0.170 0.000 0.982 105 D CA 1.098 55.041 54.000 -0.095 0.000 0.857 105 D CB -0.091 40.615 40.800 -0.156 0.000 0.934 105 D HN 0.369 nan 8.370 nan 0.000 0.475 106 Y N 0.479 120.808 120.300 0.048 0.000 2.466 106 Y HA 0.031 4.571 4.550 -0.016 0.000 0.272 106 Y C 2.174 178.064 175.900 -0.017 0.000 1.169 106 Y CA -0.179 57.935 58.100 0.024 0.000 1.285 106 Y CB 0.439 38.912 38.460 0.022 0.000 1.078 106 Y HN -0.202 nan 8.280 nan 0.000 0.523 107 Q N 0.317 120.175 119.800 0.098 0.000 2.084 107 Q HA -0.124 4.207 4.340 -0.015 0.000 0.202 107 Q C -0.601 175.419 176.000 0.033 0.000 0.978 107 Q CA 1.446 57.281 55.803 0.054 0.000 0.844 107 Q CB -1.750 27.007 28.738 0.032 0.000 0.898 107 Q HN 0.376 nan 8.270 nan 0.000 0.426 108 P HA -0.151 nan 4.420 nan 0.000 0.215 108 P C 1.553 178.863 177.300 0.016 0.000 1.153 108 P CA 0.829 63.933 63.100 0.007 0.000 0.853 108 P CB -0.094 31.597 31.700 -0.014 0.000 0.788 109 L N -1.661 119.581 121.223 0.031 0.000 2.046 109 L HA -0.133 4.198 4.340 -0.015 0.000 0.208 109 L C 2.119 178.995 176.870 0.009 0.000 1.077 109 L CA 2.028 56.883 54.840 0.025 0.000 0.747 109 L CB -1.144 40.937 42.059 0.037 0.000 0.896 109 L HN -0.119 nan 8.230 nan 0.000 0.432 110 M N -0.371 119.237 119.600 0.013 0.000 2.108 110 M HA -0.249 4.223 4.480 -0.015 0.000 0.261 110 M C 2.314 178.613 176.300 -0.001 0.000 1.066 110 M CA 1.825 57.115 55.300 -0.016 0.000 1.107 110 M CB -1.200 31.390 32.600 -0.017 0.000 1.356 110 M HN 0.347 nan 8.290 nan 0.000 0.406 111 K N 0.595 121.002 120.400 0.011 0.000 2.025 111 K HA -0.087 4.224 4.320 -0.015 0.000 0.207 111 K C 1.987 178.605 176.600 0.030 0.000 1.049 111 K CA 1.020 57.318 56.287 0.018 0.000 0.933 111 K CB -0.072 32.438 32.500 0.016 0.000 0.714 111 K HN 0.265 nan 8.250 nan 0.000 0.438 112 L N -0.048 121.193 121.223 0.030 0.000 2.141 112 L HA -0.055 4.276 4.340 -0.015 0.000 0.209 112 L C 2.228 179.125 176.870 0.045 0.000 1.094 112 L CA 1.200 56.067 54.840 0.044 0.000 0.763 112 L CB -0.370 41.711 42.059 0.037 0.000 0.908 112 L HN 0.418 nan 8.230 nan 0.000 0.437 113 G N -1.026 107.786 108.800 0.019 0.000 3.088 113 G HA2 -0.019 3.932 3.960 -0.015 0.000 0.212 113 G HA3 -0.019 3.932 3.960 -0.015 0.000 0.212 113 G C 0.545 175.454 174.900 0.015 0.000 1.173 113 G CA -0.189 44.910 45.100 -0.002 0.000 0.779 113 G HN 0.157 nan 8.290 nan 0.000 0.540 114 T N 0.746 115.326 114.554 0.043 0.000 2.891 114 T HA 0.182 4.524 4.350 -0.015 0.000 0.296 114 T C -0.071 174.674 174.700 0.074 0.000 1.025 114 T CA 0.871 62.999 62.100 0.048 0.000 1.149 114 T CB 0.647 69.543 68.868 0.045 0.000 1.007 114 T HN 0.472 nan 8.240 nan 0.000 0.528 115 Q N 2.088 121.915 119.800 0.046 0.000 2.364 115 Q HA 0.240 4.572 4.340 -0.015 0.000 0.251 115 Q C -1.481 174.525 176.000 0.009 0.000 0.927 115 Q CA -0.477 55.353 55.803 0.046 0.000 0.924 115 Q CB 1.397 30.155 28.738 0.033 0.000 1.419 115 Q HN 0.562 nan 8.270 nan 0.000 0.427 116 T N 3.553 118.103 114.554 -0.007 0.000 2.747 116 T HA 0.392 4.733 4.350 -0.015 0.000 0.301 116 T C -0.008 174.625 174.700 -0.111 0.000 0.952 116 T CA -0.319 61.755 62.100 -0.043 0.000 0.983 116 T CB 0.369 69.220 68.868 -0.028 0.000 0.930 116 T HN 0.437 nan 8.240 nan 0.000 0.494 117 V N 2.969 122.762 119.914 -0.201 0.000 2.716 117 V HA 0.661 4.772 4.120 -0.015 0.000 0.304 117 V C -2.610 173.341 176.094 -0.238 0.000 1.053 117 V CA -2.895 59.144 62.300 -0.435 0.000 0.984 117 V CB 0.534 31.782 31.823 -0.959 0.000 1.021 117 V HN 0.463 nan 8.190 nan 0.000 0.467 118 P HA 0.149 nan 4.420 nan 0.000 0.262 118 P C 0.953 178.231 177.300 -0.037 0.000 1.199 118 P CA 0.041 63.119 63.100 -0.036 0.000 0.763 118 P CB 0.210 31.945 31.700 0.057 0.000 0.790 119 c N 1.544 120.116 118.600 -0.047 0.000 2.437 119 c HA -0.059 4.502 4.570 -0.015 0.000 0.283 119 c C 1.629 175.692 174.090 -0.046 0.000 1.424 119 c CA 0.428 56.712 56.329 -0.074 0.000 1.782 119 c CB -1.533 40.932 42.510 -0.075 0.000 1.833 119 c HN 0.560 nan 8.230 nan 0.000 0.532 120 N N 0.320 119.023 118.700 0.005 0.000 2.383 120 N HA -0.009 4.723 4.740 -0.015 0.000 0.192 120 N C 0.473 176.043 175.510 0.100 0.000 1.141 120 N CA 0.418 53.490 53.050 0.036 0.000 0.851 120 N CB -0.366 38.149 38.487 0.046 0.000 0.976 120 N HN 0.492 nan 8.380 nan 0.000 0.465 121 K N 0.910 121.384 120.400 0.124 0.000 2.934 121 K HA 0.365 4.676 4.320 -0.015 0.000 0.210 121 K C -0.333 176.429 176.600 0.270 0.000 1.122 121 K CA -0.301 56.124 56.287 0.230 0.000 1.033 121 K CB 0.862 33.543 32.500 0.301 0.000 0.779 121 K HN 0.206 nan 8.250 nan 0.000 0.459 122 I N 1.590 122.250 120.570 0.151 0.000 2.353 122 I HA 0.223 4.384 4.170 -0.015 0.000 0.293 122 I C -0.463 175.746 176.117 0.152 0.000 0.992 122 I CA -1.153 60.219 61.300 0.120 0.000 1.268 122 I CB 1.258 39.143 38.000 -0.192 0.000 1.387 122 I HN -0.102 nan 8.210 nan 0.000 0.478 123 L N 8.178 129.559 121.223 0.262 0.000 2.318 123 L HA 0.499 4.830 4.340 -0.015 0.000 0.277 123 L C -0.666 176.357 176.870 0.256 0.000 1.008 123 L CA -0.086 54.859 54.840 0.174 0.000 0.846 123 L CB 0.763 42.954 42.059 0.220 0.000 1.220 123 L HN 0.435 nan 8.230 nan 0.000 0.423 124 L N 4.627 125.904 121.223 0.090 0.000 2.454 124 L HA 0.566 4.897 4.340 -0.015 0.000 0.256 124 L C -0.512 176.342 176.870 -0.027 0.000 1.136 124 L CA -0.537 54.317 54.840 0.023 0.000 0.804 124 L CB 0.987 43.016 42.059 -0.050 0.000 1.181 124 L HN 0.677 nan 8.230 nan 0.000 0.469 125 W N -0.193 121.029 121.300 -0.131 0.000 3.137 125 W HA 0.574 5.225 4.660 -0.015 0.000 0.324 125 W C -1.603 174.793 176.519 -0.205 0.000 1.253 125 W CA -0.871 56.355 57.345 -0.199 0.000 1.183 125 W CB 1.434 30.818 29.460 -0.127 0.000 1.424 125 W HN 0.390 nan 8.180 nan 0.000 0.566 126 S N 1.699 117.458 115.700 0.099 0.000 2.733 126 S HA 0.479 4.941 4.470 -0.015 0.000 0.294 126 S C 0.064 174.803 174.600 0.232 0.000 1.149 126 S CA -0.431 57.808 58.200 0.065 0.000 1.034 126 S CB 0.649 63.827 63.200 -0.037 0.000 1.015 126 S HN 0.600 nan 8.310 nan 0.000 0.486 127 R N 1.819 122.522 120.500 0.340 0.000 3.741 127 R HA -0.173 4.158 4.340 -0.015 0.000 0.292 127 R C -0.077 176.272 176.300 0.082 0.000 1.176 127 R CA 1.318 57.530 56.100 0.187 0.000 0.794 127 R CB -2.116 28.221 30.300 0.061 0.000 1.213 127 R HN 0.676 nan 8.270 nan 0.000 0.494 128 I N -0.679 119.941 120.570 0.083 0.000 2.857 128 I HA 0.103 4.264 4.170 -0.015 0.000 0.314 128 I C 1.085 176.954 176.117 -0.414 0.000 1.527 128 I CA -0.468 60.765 61.300 -0.112 0.000 0.786 128 I CB 0.168 38.150 38.000 -0.030 0.000 2.127 128 I HN 0.234 nan 8.210 nan 0.000 0.596 129 K N -0.572 119.280 120.400 -0.914 0.000 2.228 129 K HA -0.024 4.287 4.320 -0.015 0.000 0.202 129 K C 0.816 176.757 176.600 -1.098 0.000 1.051 129 K CA 1.081 56.334 56.287 -1.724 0.000 0.960 129 K CB 0.091 31.054 32.500 -2.562 0.000 0.743 129 K HN 0.250 nan 8.250 nan 0.000 0.458 130 D N 1.621 121.672 120.400 -0.582 0.000 2.097 130 D HA -0.143 4.488 4.640 -0.015 0.000 0.195 130 D C 1.845 178.046 176.300 -0.164 0.000 0.989 130 D CA 0.880 54.699 54.000 -0.301 0.000 0.827 130 D CB -0.102 40.601 40.800 -0.161 0.000 0.966 130 D HN 0.162 nan 8.370 nan 0.000 0.456 131 L N 0.178 121.327 121.223 -0.123 0.000 2.093 131 L HA -0.120 4.212 4.340 -0.015 0.000 0.208 131 L C 2.144 179.072 176.870 0.097 0.000 1.085 131 L CA 1.182 56.038 54.840 0.027 0.000 0.755 131 L CB -0.259 41.835 42.059 0.058 0.000 0.904 131 L HN -0.020 nan 8.230 nan 0.000 0.435 132 A N -0.762 122.033 122.820 -0.041 0.000 1.902 132 A HA -0.272 4.039 4.320 -0.015 0.000 0.217 132 A C 1.883 179.611 177.584 0.240 0.000 1.181 132 A CA 1.718 53.809 52.037 0.089 0.000 0.623 132 A CB -0.989 17.986 19.000 -0.041 0.000 0.818 132 A HN 0.620 nan 8.150 nan 0.000 0.443 133 H N -0.951 118.131 119.070 0.021 0.000 2.353 133 H HA -0.141 4.406 4.556 -0.015 0.000 0.300 133 H C 2.394 177.776 175.328 0.089 0.000 1.090 133 H CA 1.385 57.466 56.048 0.055 0.000 1.327 133 H CB -0.001 29.749 29.762 -0.021 0.000 1.383 133 H HN 0.605 nan 8.280 nan 0.000 0.508 134 Q N 0.014 119.940 119.800 0.209 0.000 2.124 134 Q HA -0.161 4.170 4.340 -0.015 0.000 0.202 134 Q C 1.956 178.050 176.000 0.157 0.000 0.977 134 Q CA 1.418 57.307 55.803 0.144 0.000 0.850 134 Q CB -0.102 28.704 28.738 0.114 0.000 0.901 134 Q HN 0.428 nan 8.270 nan 0.000 0.429 135 F N 1.228 121.246 119.950 0.113 0.000 2.084 135 F HA -0.213 4.306 4.527 -0.014 0.000 0.296 135 F C 2.460 178.315 175.800 0.092 0.000 1.111 135 F CA 1.814 59.886 58.000 0.120 0.000 1.224 135 F CB -0.467 38.693 39.000 0.266 0.000 0.991 135 F HN 0.069 nan 8.300 nan 0.000 0.471 136 T N -1.936 112.739 114.554 0.202 0.000 3.007 136 T HA -0.150 4.191 4.350 -0.015 0.000 0.270 136 T C 1.741 176.398 174.700 -0.071 0.000 1.107 136 T CA 1.078 63.194 62.100 0.025 0.000 1.118 136 T CB -0.529 68.434 68.868 0.159 0.000 0.889 136 T HN 0.487 nan 8.240 nan 0.000 0.506 137 Q N 0.117 119.901 119.800 -0.026 0.000 2.226 137 Q HA -0.033 4.298 4.340 -0.015 0.000 0.204 137 Q C 2.044 177.977 176.000 -0.111 0.000 0.975 137 Q CA 1.217 56.992 55.803 -0.046 0.000 0.866 137 Q CB -0.019 28.716 28.738 -0.005 0.000 0.915 137 Q HN 0.552 nan 8.270 nan 0.000 0.440 138 V N -0.824 118.976 119.914 -0.190 0.000 2.743 138 V HA -0.050 4.061 4.120 -0.015 0.000 0.237 138 V C 0.807 176.726 176.094 -0.292 0.000 1.113 138 V CA 0.425 62.585 62.300 -0.233 0.000 1.141 138 V CB 0.141 31.802 31.823 -0.270 0.000 0.873 138 V HN 0.092 nan 8.190 nan 0.000 0.486 139 Q N 1.170 120.684 119.800 -0.476 0.000 2.837 139 Q HA 0.161 4.492 4.340 -0.015 0.000 0.235 139 Q C 1.078 176.924 176.000 -0.256 0.000 1.348 139 Q CA 0.242 55.786 55.803 -0.431 0.000 0.990 139 Q CB -0.099 28.152 28.738 -0.811 0.000 1.570 139 Q HN 0.364 nan 8.270 nan 0.000 0.575 140 R N 0.989 121.380 120.500 -0.182 0.000 2.339 140 R HA -0.057 4.275 4.340 -0.015 0.000 0.199 140 R C 0.505 176.716 176.300 -0.149 0.000 1.018 140 R CA 0.429 56.427 56.100 -0.170 0.000 1.036 140 R CB 0.338 30.558 30.300 -0.133 0.000 0.899 140 R HN 0.467 nan 8.270 nan 0.000 0.473 141 D N 0.456 120.818 120.400 -0.064 0.000 2.277 141 D HA 0.025 4.656 4.640 -0.015 0.000 0.208 141 D C 0.434 176.817 176.300 0.139 0.000 0.962 141 D CA 0.824 54.857 54.000 0.054 0.000 0.865 141 D CB 0.371 41.214 40.800 0.071 0.000 0.939 141 D HN 0.113 nan 8.370 nan 0.000 0.510 142 M N -0.634 119.011 119.600 0.075 0.000 2.644 142 M HA 0.374 4.845 4.480 -0.015 0.000 0.316 142 M C -1.005 175.367 176.300 0.120 0.000 1.200 142 M CA -0.678 54.773 55.300 0.251 0.000 0.944 142 M CB 2.251 35.076 32.600 0.375 0.000 1.691 142 M HN -0.305 nan 8.290 nan 0.000 0.471 143 F N 0.070 120.201 119.950 0.302 0.000 2.539 143 F HA 0.390 4.908 4.527 -0.015 0.000 0.318 143 F C 0.517 176.597 175.800 0.467 0.000 1.135 143 F CA -0.671 57.540 58.000 0.351 0.000 0.915 143 F CB 2.038 41.253 39.000 0.359 0.000 1.176 143 F HN 0.530 nan 8.300 nan 0.000 0.440 144 T N 0.062 114.970 114.554 0.590 0.000 2.862 144 T HA 0.266 4.607 4.350 -0.015 0.000 0.276 144 T C 0.928 175.834 174.700 0.343 0.000 0.974 144 T CA -0.705 61.759 62.100 0.606 0.000 0.966 144 T CB 1.086 70.361 68.868 0.677 0.000 1.072 144 T HN 0.547 nan 8.240 nan 0.000 0.538 145 L N 0.493 121.716 121.223 0.001 0.000 2.127 145 L HA 0.045 4.377 4.340 -0.015 0.000 0.211 145 L C 2.086 178.961 176.870 0.008 0.000 1.089 145 L CA 1.868 56.371 54.840 -0.562 0.000 0.757 145 L CB -1.170 40.645 42.059 -0.406 0.000 0.899 145 L HN 0.766 nan 8.230 nan 0.000 0.434 146 E N -0.502 119.870 120.200 0.287 0.000 2.511 146 E HA -0.065 4.276 4.350 -0.015 0.000 0.196 146 E C 1.249 178.013 176.600 0.273 0.000 1.066 146 E CA 0.513 57.085 56.400 0.287 0.000 0.871 146 E CB -0.186 29.648 29.700 0.224 0.000 0.863 146 E HN 0.523 nan 8.360 nan 0.000 0.520 147 D N 0.111 120.688 120.400 0.295 0.000 2.350 147 D HA -0.028 4.604 4.640 -0.015 0.000 0.213 147 D C 0.558 177.134 176.300 0.460 0.000 1.031 147 D CA 0.479 54.701 54.000 0.370 0.000 0.861 147 D CB 0.154 41.127 40.800 0.287 0.000 0.926 147 D HN 0.217 nan 8.370 nan 0.000 0.520 148 T N -1.153 113.576 114.554 0.291 0.000 2.913 148 T HA 0.164 4.505 4.350 -0.015 0.000 0.287 148 T C 1.382 175.945 174.700 -0.228 0.000 1.008 148 T CA -0.785 61.373 62.100 0.097 0.000 1.067 148 T CB 1.959 70.826 68.868 -0.001 0.000 0.996 148 T HN -0.181 nan 8.240 nan 0.000 0.513 149 L N 2.220 123.053 121.223 -0.650 0.000 1.990 149 L HA -0.048 4.283 4.340 -0.015 0.000 0.213 149 L C 2.315 178.990 176.870 -0.326 0.000 1.072 149 L CA 1.740 55.971 54.840 -1.015 0.000 0.755 149 L CB -1.113 40.527 42.059 -0.698 0.000 0.889 149 L HN 0.849 nan 8.230 nan 0.000 0.432 150 L N -0.844 120.290 121.223 -0.148 0.000 2.046 150 L HA -0.117 4.214 4.340 -0.015 0.000 0.208 150 L C 2.546 179.509 176.870 0.155 0.000 1.077 150 L CA 1.261 56.106 54.840 0.009 0.000 0.747 150 L CB -1.420 40.618 42.059 -0.034 0.000 0.896 150 L HN 0.491 nan 8.230 nan 0.000 0.432 151 G N -1.181 107.712 108.800 0.155 0.000 2.408 151 G HA2 -0.333 3.619 3.960 -0.015 0.000 0.217 151 G HA3 -0.333 3.619 3.960 -0.015 0.000 0.217 151 G C 1.508 176.654 174.900 0.411 0.000 1.150 151 G CA 0.586 45.914 45.100 0.381 0.000 0.776 151 G HN 0.337 nan 8.290 nan 0.000 0.542 152 Y N 1.133 121.509 120.300 0.127 0.000 2.181 152 Y HA -0.027 4.514 4.550 -0.015 0.000 0.288 152 Y C 2.587 178.564 175.900 0.128 0.000 1.146 152 Y CA 1.253 59.432 58.100 0.132 0.000 1.164 152 Y CB -0.118 38.397 38.460 0.092 0.000 0.982 152 Y HN 0.096 nan 8.280 nan 0.000 0.515 153 L N -0.643 120.735 121.223 0.257 0.000 2.083 153 L HA -0.217 4.114 4.340 -0.015 0.000 0.209 153 L C 2.519 179.444 176.870 0.091 0.000 1.083 153 L CA 1.382 56.315 54.840 0.155 0.000 0.752 153 L CB -0.765 41.393 42.059 0.165 0.000 0.899 153 L HN 0.347 nan 8.230 nan 0.000 0.433 154 A N -1.653 121.253 122.820 0.143 0.000 2.169 154 A HA -0.024 4.287 4.320 -0.015 0.000 0.210 154 A C 0.634 178.554 177.584 0.562 0.000 1.168 154 A CA -0.185 51.952 52.037 0.167 0.000 0.813 154 A CB -0.187 18.562 19.000 -0.419 0.000 0.861 154 A HN 0.260 nan 8.150 nan 0.000 0.481 155 D N 1.018 121.743 120.400 0.542 0.000 2.493 155 D HA 0.162 4.793 4.640 -0.015 0.000 0.240 155 D C -0.043 176.458 176.300 0.334 0.000 1.142 155 D CA 0.966 55.276 54.000 0.518 0.000 0.872 155 D CB 0.190 41.184 40.800 0.323 0.000 1.173 155 D HN 0.236 nan 8.370 nan 0.000 0.467 156 D N 1.063 121.651 120.400 0.313 0.000 3.046 156 D HA -0.198 4.433 4.640 -0.015 0.000 0.210 156 D C -0.229 176.221 176.300 0.251 0.000 1.124 156 D CA 0.692 54.819 54.000 0.211 0.000 0.986 156 D CB -1.170 39.706 40.800 0.127 0.000 1.118 156 D HN 0.379 nan 8.370 nan 0.000 0.416 157 L N -0.113 121.345 121.223 0.391 0.000 2.334 157 L HA 0.565 4.896 4.340 -0.015 0.000 0.270 157 L C 0.765 177.880 176.870 0.408 0.000 1.018 157 L CA -0.355 54.742 54.840 0.428 0.000 0.811 157 L CB 1.969 44.383 42.059 0.591 0.000 1.271 157 L HN -0.234 nan 8.230 nan 0.000 0.443 158 T N 0.073 114.759 114.554 0.220 0.000 2.893 158 T HA 0.666 5.008 4.350 -0.015 0.000 0.291 158 T C -1.462 173.105 174.700 -0.222 0.000 1.028 158 T CA -0.441 61.612 62.100 -0.077 0.000 0.995 158 T CB 1.542 70.354 68.868 -0.093 0.000 1.051 158 T HN 0.644 nan 8.240 nan 0.000 0.470 159 W N 0.744 121.677 121.300 -0.613 0.000 3.363 159 W HA 0.654 5.307 4.660 -0.012 0.000 0.306 159 W C -1.331 174.758 176.519 -0.716 0.000 1.253 159 W CA -1.271 55.494 57.345 -0.966 0.000 1.195 159 W CB 0.102 28.482 29.460 -1.800 0.000 1.366 159 W HN 1.006 nan 8.180 nan 0.000 0.551 160 c N 1.101 119.451 118.600 -0.416 0.000 3.312 160 c HA 1.005 5.566 4.570 -0.015 0.000 0.332 160 c C 0.355 174.542 174.090 0.162 0.000 1.340 160 c CA 0.012 56.213 56.329 -0.213 0.000 1.265 160 c CB 1.409 43.762 42.510 -0.261 0.000 1.563 160 c HN 1.537 nan 8.230 nan 0.000 0.471 161 G N -0.105 108.901 108.800 0.344 0.000 2.971 161 G HA2 0.777 4.728 3.960 -0.015 0.000 0.235 161 G HA3 0.777 4.728 3.960 -0.015 0.000 0.235 161 G C -1.346 173.657 174.900 0.171 0.000 1.351 161 G CA -0.509 44.754 45.100 0.272 0.000 1.039 161 G HN 0.953 nan 8.290 nan 0.000 0.563 162 E N -1.048 119.233 120.200 0.135 0.000 2.293 162 E HA 0.312 4.653 4.350 -0.015 0.000 0.270 162 E C -1.543 175.137 176.600 0.133 0.000 0.879 162 E CA -0.743 55.740 56.400 0.138 0.000 0.756 162 E CB 2.778 32.535 29.700 0.095 0.000 1.208 162 E HN 0.274 nan 8.360 nan 0.000 0.428 163 F N 3.050 123.018 119.950 0.030 0.000 2.571 163 F HA 0.024 4.546 4.527 -0.009 0.000 0.384 163 F C 0.806 176.636 175.800 0.050 0.000 1.058 163 F CA 0.348 58.384 58.000 0.060 0.000 1.200 163 F CB 0.038 39.108 39.000 0.116 0.000 1.077 163 F HN 0.618 nan 8.300 nan 0.000 0.558 164 D N 3.002 122.935 120.400 -0.778 0.000 2.945 164 D HA -0.239 4.392 4.640 -0.015 0.000 0.225 164 D C -0.306 175.822 176.300 -0.287 0.000 1.158 164 D CA 1.532 55.124 54.000 -0.680 0.000 0.805 164 D CB -1.136 39.072 40.800 -0.986 0.000 1.098 164 D HN 0.718 nan 8.370 nan 0.000 0.426 165 T N -2.157 112.296 114.554 -0.168 0.000 2.907 165 T HA 0.565 4.906 4.350 -0.015 0.000 0.290 165 T C 1.036 175.694 174.700 -0.070 0.000 1.066 165 T CA 0.146 62.193 62.100 -0.087 0.000 1.012 165 T CB 1.431 70.278 68.868 -0.035 0.000 1.184 165 T HN -0.017 nan 8.240 nan 0.000 0.522 166 S N 1.030 116.702 115.700 -0.047 0.000 2.631 166 S HA 0.291 4.752 4.470 -0.015 0.000 0.217 166 S C 0.422 175.018 174.600 -0.007 0.000 0.958 166 S CA -0.251 57.923 58.200 -0.044 0.000 0.920 166 S CB -0.309 62.870 63.200 -0.035 0.000 0.776 166 S HN 0.519 nan 8.310 nan 0.000 0.517 167 K N 1.197 121.608 120.400 0.019 0.000 2.144 167 K HA 0.441 4.752 4.320 -0.015 0.000 0.270 167 K C -0.341 176.300 176.600 0.068 0.000 1.005 167 K CA -0.484 55.841 56.287 0.064 0.000 0.932 167 K CB 1.083 33.627 32.500 0.075 0.000 1.021 167 K HN 0.254 nan 8.250 nan 0.000 0.462 168 I N 2.180 122.795 120.570 0.076 0.000 2.519 168 I HA -0.018 4.144 4.170 -0.015 0.000 0.287 168 I C 0.509 176.533 176.117 -0.155 0.000 1.047 168 I CA -0.429 60.849 61.300 -0.036 0.000 1.381 168 I CB 0.655 38.555 38.000 -0.166 0.000 1.417 168 I HN 0.484 nan 8.210 nan 0.000 0.540 169 N N 5.604 124.223 118.700 -0.135 0.000 2.437 169 N HA 0.114 4.845 4.740 -0.015 0.000 0.243 169 N C -0.194 175.235 175.510 -0.135 0.000 1.041 169 N CA 0.106 53.128 53.050 -0.047 0.000 0.940 169 N CB 0.363 38.897 38.487 0.078 0.000 1.133 169 N HN 0.392 nan 8.380 nan 0.000 0.506 170 Y N 1.228 121.583 120.300 0.091 0.000 2.466 170 Y HA 0.171 4.713 4.550 -0.014 0.000 0.272 170 Y C 1.921 177.859 175.900 0.064 0.000 1.169 170 Y CA 0.048 58.192 58.100 0.075 0.000 1.285 170 Y CB 0.682 39.187 38.460 0.075 0.000 1.078 170 Y HN 0.534 nan 8.280 nan 0.000 0.523 171 Q N -0.262 119.647 119.800 0.182 0.000 2.304 171 Q HA 0.100 4.431 4.340 -0.015 0.000 0.204 171 Q C 0.388 176.458 176.000 0.116 0.000 0.936 171 Q CA 0.922 56.804 55.803 0.131 0.000 0.878 171 Q CB 0.661 29.455 28.738 0.094 0.000 0.983 171 Q HN 0.346 nan 8.270 nan 0.000 0.516 172 S N -1.509 114.274 115.700 0.139 0.000 2.565 172 S HA 0.567 5.028 4.470 -0.015 0.000 0.269 172 S C -1.017 173.733 174.600 0.249 0.000 1.153 172 S CA -0.994 57.313 58.200 0.178 0.000 0.835 172 S CB 1.746 65.064 63.200 0.195 0.000 1.122 172 S HN 0.185 nan 8.310 nan 0.000 0.462 173 c N 1.408 120.095 118.600 0.144 0.000 2.994 173 c HA 0.760 5.321 4.570 -0.015 0.000 0.304 173 c C -2.748 171.220 174.090 -0.202 0.000 1.273 173 c CA -1.361 54.904 56.329 -0.108 0.000 1.537 173 c CB 1.728 44.106 42.510 -0.220 0.000 2.001 173 c HN 0.766 nan 8.230 nan 0.000 0.471 174 P HA 0.092 nan 4.420 nan 0.000 0.264 174 P C -0.972 176.234 177.300 -0.157 0.000 1.193 174 P CA 0.541 63.355 63.100 -0.476 0.000 0.763 174 P CB 0.286 31.536 31.700 -0.749 0.000 0.810 175 D N 2.111 122.505 120.400 -0.010 0.000 2.308 175 D HA 0.040 4.671 4.640 -0.015 0.000 0.251 175 D C 0.803 177.152 176.300 0.082 0.000 1.127 175 D CA -0.329 53.704 54.000 0.055 0.000 0.876 175 D CB 0.389 41.242 40.800 0.088 0.000 1.176 175 D HN 0.376 nan 8.370 nan 0.000 0.446 176 W N 4.855 126.117 121.300 -0.064 0.000 2.325 176 W HA -0.191 4.466 4.660 -0.004 0.000 0.299 176 W C 1.962 178.462 176.519 -0.030 0.000 1.215 176 W CA 1.170 58.482 57.345 -0.054 0.000 1.244 176 W CB 0.131 29.564 29.460 -0.044 0.000 1.140 176 W HN 0.492 nan 8.180 nan 0.000 0.523 177 R N 0.145 120.760 120.500 0.191 0.000 2.087 177 R HA 0.009 4.341 4.340 -0.015 0.000 0.216 177 R C 2.177 178.444 176.300 -0.056 0.000 1.114 177 R CA 1.099 57.199 56.100 0.001 0.000 1.002 177 R CB -0.301 30.139 30.300 0.232 0.000 0.903 177 R HN 0.049 nan 8.270 nan 0.000 0.445 178 K N -0.220 120.193 120.400 0.022 0.000 2.167 178 K HA -0.020 4.292 4.320 -0.015 0.000 0.203 178 K C 0.788 177.406 176.600 0.030 0.000 1.052 178 K CA 1.152 57.456 56.287 0.029 0.000 0.956 178 K CB 0.257 32.796 32.500 0.064 0.000 0.735 178 K HN 0.248 nan 8.250 nan 0.000 0.451 179 D N -0.643 119.771 120.400 0.024 0.000 3.032 179 D HA 0.066 4.697 4.640 -0.015 0.000 0.280 179 D C 0.686 176.961 176.300 -0.042 0.000 1.381 179 D CA 0.664 54.703 54.000 0.066 0.000 1.068 179 D CB 0.400 41.284 40.800 0.141 0.000 1.148 179 D HN 0.253 nan 8.370 nan 0.000 0.401 180 c N -0.352 118.164 118.600 -0.140 0.000 3.283 180 c HA 0.531 5.092 4.570 -0.015 0.000 0.359 180 c C 1.272 175.199 174.090 -0.272 0.000 1.160 180 c CA -0.373 55.834 56.329 -0.202 0.000 1.232 180 c CB 1.057 43.485 42.510 -0.136 0.000 1.571 180 c HN 0.308 nan 8.230 nan 0.000 0.522 181 S N 0.324 115.807 115.700 -0.361 0.000 2.458 181 S HA 0.016 4.478 4.470 -0.015 0.000 0.223 181 S C 0.452 175.039 174.600 -0.022 0.000 1.019 181 S CA 0.569 58.544 58.200 -0.375 0.000 0.937 181 S CB -0.461 62.362 63.200 -0.628 0.000 0.788 181 S HN 0.810 nan 8.310 nan 0.000 0.511 182 N N 3.941 122.614 118.700 -0.045 0.000 3.303 182 N HA 0.219 4.951 4.740 -0.015 0.000 0.304 182 N C -0.733 174.786 175.510 0.016 0.000 1.302 182 N CA -0.051 53.015 53.050 0.027 0.000 1.213 182 N CB -0.213 38.286 38.487 0.020 0.000 1.481 182 N HN 0.780 nan 8.380 nan 0.000 0.546 183 N N -1.627 117.075 118.700 0.003 0.000 2.459 183 N HA 0.458 5.189 4.740 -0.015 0.000 0.288 183 N C -2.184 173.310 175.510 -0.027 0.000 1.186 183 N CA -1.629 51.372 53.050 -0.081 0.000 0.917 183 N CB 1.007 39.376 38.487 -0.197 0.000 1.219 183 N HN -0.237 nan 8.380 nan 0.000 0.525 184 P HA -0.150 nan 4.420 nan 0.000 0.215 184 P C 1.093 178.308 177.300 -0.141 0.000 1.153 184 P CA 0.861 63.974 63.100 0.020 0.000 0.853 184 P CB 0.207 31.773 31.700 -0.224 0.000 0.788 185 V N -0.671 118.875 119.914 -0.613 0.000 2.323 185 V HA -0.169 3.942 4.120 -0.015 0.000 0.244 185 V C 2.336 178.410 176.094 -0.033 0.000 1.041 185 V CA 2.198 64.069 62.300 -0.716 0.000 1.025 185 V CB -1.325 30.037 31.823 -0.768 0.000 0.656 185 V HN 0.129 nan 8.190 nan 0.000 0.451 186 S N 0.105 115.833 115.700 0.046 0.000 2.368 186 S HA -0.161 4.300 4.470 -0.015 0.000 0.225 186 S C 2.011 176.728 174.600 0.195 0.000 1.030 186 S CA 1.514 59.829 58.200 0.191 0.000 0.999 186 S CB -0.216 63.157 63.200 0.288 0.000 0.844 186 S HN 0.379 nan 8.310 nan 0.000 0.459 187 V N 1.464 121.484 119.914 0.177 0.000 2.358 187 V HA -0.143 3.968 4.120 -0.015 0.000 0.246 187 V C 1.859 177.966 176.094 0.022 0.000 1.047 187 V CA 1.731 64.136 62.300 0.175 0.000 1.035 187 V CB -0.814 31.181 31.823 0.286 0.000 0.658 187 V HN 0.502 nan 8.190 nan 0.000 0.452 188 F N 0.129 119.903 119.950 -0.293 0.000 2.065 188 F HA -0.245 4.273 4.527 -0.016 0.000 0.298 188 F C 2.064 177.606 175.800 -0.431 0.000 1.112 188 F CA 1.944 59.463 58.000 -0.803 0.000 1.212 188 F CB -0.441 38.135 39.000 -0.707 0.000 0.975 188 F HN 0.157 nan 8.300 nan 0.000 0.476 189 W N 0.824 122.122 121.300 -0.003 0.000 2.388 189 W HA -0.092 4.559 4.660 -0.016 0.000 0.294 189 W C 2.642 179.051 176.519 -0.184 0.000 1.212 189 W CA 1.167 58.448 57.345 -0.106 0.000 1.271 189 W CB -0.410 29.088 29.460 0.063 0.000 1.126 189 W HN -0.051 nan 8.180 nan 0.000 0.535 190 K N -0.032 120.426 120.400 0.098 0.000 2.057 190 K HA -0.169 4.142 4.320 -0.015 0.000 0.207 190 K C 1.798 178.374 176.600 -0.040 0.000 1.049 190 K CA 1.992 58.302 56.287 0.038 0.000 0.931 190 K CB -0.311 32.227 32.500 0.065 0.000 0.714 190 K HN 0.004 nan 8.250 nan 0.000 0.440 191 T N 0.866 115.338 114.554 -0.136 0.000 2.701 191 T HA -0.123 4.219 4.350 -0.015 0.000 0.263 191 T C 1.880 176.457 174.700 -0.205 0.000 1.040 191 T CA 1.637 63.642 62.100 -0.159 0.000 1.147 191 T CB -0.316 68.433 68.868 -0.199 0.000 0.865 191 T HN 0.279 nan 8.240 nan 0.000 0.426 192 V N 0.394 120.070 119.914 -0.396 0.000 2.515 192 V HA -0.094 4.017 4.120 -0.015 0.000 0.250 192 V C 2.368 178.410 176.094 -0.086 0.000 1.058 192 V CA 1.808 63.907 62.300 -0.336 0.000 1.064 192 V CB -1.167 30.276 31.823 -0.633 0.000 0.675 192 V HN 0.317 nan 8.190 nan 0.000 0.461 193 S N 0.292 115.978 115.700 -0.025 0.000 2.368 193 S HA -0.137 4.324 4.470 -0.015 0.000 0.224 193 S C 2.079 176.733 174.600 0.091 0.000 1.029 193 S CA 1.836 60.083 58.200 0.079 0.000 0.988 193 S CB -0.514 62.721 63.200 0.058 0.000 0.838 193 S HN 0.726 nan 8.310 nan 0.000 0.462 194 R N 1.366 121.886 120.500 0.034 0.000 2.073 194 R HA -0.075 4.256 4.340 -0.015 0.000 0.234 194 R C 2.457 178.781 176.300 0.039 0.000 1.134 194 R CA 1.582 57.700 56.100 0.029 0.000 0.952 194 R CB -0.230 30.076 30.300 0.009 0.000 0.850 194 R HN 0.272 nan 8.270 nan 0.000 0.433 195 R N -0.602 119.919 120.500 0.035 0.000 2.081 195 R HA -0.171 4.160 4.340 -0.015 0.000 0.235 195 R C 2.137 178.501 176.300 0.107 0.000 1.131 195 R CA 1.746 57.873 56.100 0.044 0.000 0.960 195 R CB -0.470 29.840 30.300 0.018 0.000 0.856 195 R HN 0.248 nan 8.270 nan 0.000 0.436 196 F N 0.859 120.791 119.950 -0.031 0.000 2.102 196 F HA -0.066 4.452 4.527 -0.015 0.000 0.298 196 F C 2.118 177.916 175.800 -0.004 0.000 1.105 196 F CA 1.457 59.452 58.000 -0.009 0.000 1.239 196 F CB -0.624 38.385 39.000 0.016 0.000 0.991 196 F HN 0.142 nan 8.300 nan 0.000 0.474 197 A N -0.251 122.595 122.820 0.043 0.000 1.930 197 A HA -0.171 4.140 4.320 -0.015 0.000 0.217 197 A C 2.114 179.650 177.584 -0.081 0.000 1.175 197 A CA 1.633 53.634 52.037 -0.060 0.000 0.627 197 A CB -0.849 18.150 19.000 -0.002 0.000 0.815 197 A HN 0.502 nan 8.150 nan 0.000 0.443 198 E N -0.351 119.826 120.200 -0.039 0.000 2.160 198 E HA -0.130 4.212 4.350 -0.015 0.000 0.195 198 E C 2.001 178.564 176.600 -0.062 0.000 0.991 198 E CA 0.970 57.346 56.400 -0.040 0.000 0.810 198 E CB -0.208 29.482 29.700 -0.018 0.000 0.742 198 E HN 0.633 nan 8.360 nan 0.000 0.466 199 A N 0.902 123.670 122.820 -0.086 0.000 2.178 199 A HA 0.311 4.622 4.320 -0.015 0.000 0.211 199 A C 1.169 178.667 177.584 -0.143 0.000 1.157 199 A CA 0.378 52.355 52.037 -0.099 0.000 0.780 199 A CB 0.065 19.014 19.000 -0.084 0.000 0.828 199 A HN 0.211 nan 8.150 nan 0.000 0.476 200 A N -0.497 122.210 122.820 -0.189 0.000 2.386 200 A HA 0.488 4.799 4.320 -0.015 0.000 0.248 200 A C 0.443 177.955 177.584 -0.120 0.000 1.082 200 A CA 0.324 52.243 52.037 -0.197 0.000 0.789 200 A CB -0.404 18.459 19.000 -0.229 0.000 1.025 200 A HN 1.459 nan 8.150 nan 0.000 0.490 201 c N 0.046 118.587 118.600 -0.098 0.000 3.291 201 c HA 0.836 5.398 4.570 -0.015 0.000 0.316 201 c C 0.060 174.116 174.090 -0.058 0.000 1.391 201 c CA -0.022 56.267 56.329 -0.067 0.000 1.394 201 c CB 0.772 43.252 42.510 -0.050 0.000 1.744 201 c HN 1.078 nan 8.230 nan 0.000 0.461 202 D N 0.236 120.608 120.400 -0.046 0.000 4.100 202 D HA -0.208 4.423 4.640 -0.015 0.000 0.138 202 D C -0.199 176.059 176.300 -0.070 0.000 0.819 202 D CA 1.864 55.840 54.000 -0.039 0.000 1.117 202 D CB -1.370 39.422 40.800 -0.013 0.000 0.537 202 D HN 0.980 nan 8.370 nan 0.000 0.539 203 V N 1.354 121.220 119.914 -0.081 0.000 2.370 203 V HA 0.481 4.593 4.120 -0.015 0.000 0.279 203 V C 0.291 176.230 176.094 -0.259 0.000 1.029 203 V CA -0.615 61.571 62.300 -0.190 0.000 0.870 203 V CB 1.577 33.282 31.823 -0.198 0.000 0.984 203 V HN 0.296 nan 8.190 nan 0.000 0.451 204 V N 5.089 124.822 119.914 -0.302 0.000 2.427 204 V HA 0.436 4.547 4.120 -0.015 0.000 0.286 204 V C -0.388 175.443 176.094 -0.439 0.000 1.034 204 V CA -0.655 61.491 62.300 -0.257 0.000 0.893 204 V CB 1.436 33.169 31.823 -0.149 0.000 0.982 204 V HN 0.907 nan 8.190 nan 0.000 0.452 205 H N 2.087 120.990 119.070 -0.279 0.000 2.479 205 H HA 0.722 5.269 4.556 -0.015 0.000 0.335 205 H C -0.526 174.510 175.328 -0.488 0.000 1.142 205 H CA -0.469 55.247 56.048 -0.553 0.000 1.234 205 H CB 2.010 31.194 29.762 -0.964 0.000 1.503 205 H HN 0.459 nan 8.280 nan 0.000 0.510 206 V N 4.449 124.099 119.914 -0.440 0.000 2.577 206 V HA 0.325 4.437 4.120 -0.015 0.000 0.303 206 V C -0.847 175.035 176.094 -0.353 0.000 1.042 206 V CA -0.684 61.373 62.300 -0.405 0.000 0.872 206 V CB 1.369 32.852 31.823 -0.566 0.000 0.998 206 V HN 0.751 nan 8.190 nan 0.000 0.423 207 M N 7.216 126.689 119.600 -0.213 0.000 2.144 207 M HA 0.521 4.992 4.480 -0.015 0.000 0.356 207 M C -1.035 175.233 176.300 -0.054 0.000 1.217 207 M CA -0.106 55.157 55.300 -0.061 0.000 1.087 207 M CB 1.167 33.788 32.600 0.035 0.000 1.609 207 M HN 0.460 nan 8.290 nan 0.000 0.467 208 L N 1.714 122.917 121.223 -0.032 0.000 2.341 208 L HA 0.456 4.787 4.340 -0.015 0.000 0.267 208 L C -0.401 176.463 176.870 -0.010 0.000 1.009 208 L CA -0.964 53.865 54.840 -0.019 0.000 0.819 208 L CB 1.957 44.019 42.059 0.005 0.000 1.323 208 L HN 0.499 nan 8.230 nan 0.000 0.425 209 D N 1.053 121.451 120.400 -0.004 0.000 2.411 209 D HA 0.192 4.823 4.640 -0.015 0.000 0.225 209 D C 0.998 177.271 176.300 -0.045 0.000 1.156 209 D CA -0.168 53.818 54.000 -0.022 0.000 0.874 209 D CB 1.707 42.500 40.800 -0.012 0.000 1.034 209 D HN 0.645 nan 8.370 nan 0.000 0.502 210 G N 2.003 110.747 108.800 -0.092 0.000 2.679 210 G HA2 -0.154 3.797 3.960 -0.015 0.000 0.212 210 G HA3 -0.154 3.797 3.960 -0.015 0.000 0.212 210 G C 1.160 175.981 174.900 -0.131 0.000 1.137 210 G CA 0.647 45.650 45.100 -0.161 0.000 0.787 210 G HN 0.491 nan 8.290 nan 0.000 0.534 211 S N -0.454 115.200 115.700 -0.077 0.000 2.605 211 S HA 0.339 4.800 4.470 -0.015 0.000 0.217 211 S C 0.840 175.422 174.600 -0.031 0.000 0.958 211 S CA -0.547 57.625 58.200 -0.046 0.000 0.919 211 S CB 0.442 63.627 63.200 -0.025 0.000 0.780 211 S HN 0.051 nan 8.310 nan 0.000 0.507 212 R N 2.009 122.491 120.500 -0.031 0.000 2.457 212 R HA 0.401 4.733 4.340 -0.015 0.000 0.284 212 R C 1.465 177.754 176.300 -0.018 0.000 1.024 212 R CA 0.276 56.364 56.100 -0.021 0.000 1.025 212 R CB 1.067 31.356 30.300 -0.018 0.000 1.063 212 R HN 0.431 nan 8.270 nan 0.000 0.493 213 S N 1.315 117.007 115.700 -0.014 0.000 2.400 213 S HA -0.109 4.352 4.470 -0.015 0.000 0.232 213 S C 0.352 174.947 174.600 -0.007 0.000 1.025 213 S CA 1.105 59.300 58.200 -0.009 0.000 0.993 213 S CB 0.045 63.241 63.200 -0.008 0.000 0.808 213 S HN 0.438 nan 8.310 nan 0.000 0.478 214 K N 0.625 121.016 120.400 -0.014 0.000 2.473 214 K HA 0.477 4.788 4.320 -0.015 0.000 0.246 214 K C 0.150 176.749 176.600 -0.001 0.000 1.011 214 K CA -0.222 56.057 56.287 -0.013 0.000 0.984 214 K CB 1.059 33.529 32.500 -0.050 0.000 1.250 214 K HN 0.162 nan 8.250 nan 0.000 0.454 215 I N 1.490 122.080 120.570 0.033 0.000 2.179 215 I HA -0.185 3.976 4.170 -0.015 0.000 0.242 215 I C 0.822 177.019 176.117 0.133 0.000 1.088 215 I CA 1.254 62.587 61.300 0.055 0.000 1.357 215 I CB 0.036 38.064 38.000 0.047 0.000 1.051 215 I HN 0.395 nan 8.210 nan 0.000 0.409 216 F N 1.945 121.913 119.950 0.029 0.000 2.415 216 F HA 0.363 4.881 4.527 -0.014 0.000 0.348 216 F C -0.393 175.436 175.800 0.048 0.000 1.119 216 F CA -1.132 56.909 58.000 0.069 0.000 1.069 216 F CB 0.616 39.663 39.000 0.078 0.000 1.124 216 F HN -0.145 nan 8.300 nan 0.000 0.472 217 D N 6.072 126.006 120.400 -0.777 0.000 2.440 217 D HA 0.142 4.773 4.640 -0.015 0.000 0.239 217 D C 0.790 176.477 176.300 -1.023 0.000 1.084 217 D CA -0.251 53.345 54.000 -0.673 0.000 0.843 217 D CB 1.417 42.031 40.800 -0.310 0.000 1.097 217 D HN 0.723 nan 8.370 nan 0.000 0.531 218 K N 2.454 122.328 120.400 -0.877 0.000 2.218 218 K HA -0.143 4.168 4.320 -0.015 0.000 0.205 218 K C 0.071 176.531 176.600 -0.233 0.000 1.046 218 K CA 1.078 57.081 56.287 -0.472 0.000 0.933 218 K CB 0.356 32.789 32.500 -0.111 0.000 0.728 218 K HN 0.419 nan 8.250 nan 0.000 0.454 219 D N 0.415 120.683 120.400 -0.220 0.000 2.349 219 D HA -0.018 4.613 4.640 -0.015 0.000 0.214 219 D C 0.714 176.917 176.300 -0.161 0.000 1.063 219 D CA 0.145 54.070 54.000 -0.125 0.000 0.847 219 D CB 0.359 41.113 40.800 -0.076 0.000 0.933 219 D HN 0.225 nan 8.370 nan 0.000 0.513 220 S N -0.790 114.789 115.700 -0.202 0.000 2.617 220 S HA 0.101 4.562 4.470 -0.015 0.000 0.259 220 S C 1.541 176.057 174.600 -0.139 0.000 1.301 220 S CA -0.244 57.849 58.200 -0.178 0.000 0.984 220 S CB 1.230 64.351 63.200 -0.132 0.000 0.954 220 S HN -0.071 nan 8.310 nan 0.000 0.572 221 T N 0.719 115.185 114.554 -0.147 0.000 2.746 221 T HA -0.076 4.265 4.350 -0.015 0.000 0.267 221 T C 1.275 175.948 174.700 -0.045 0.000 1.039 221 T CA 1.643 63.678 62.100 -0.109 0.000 1.142 221 T CB -0.674 68.104 68.868 -0.149 0.000 0.866 221 T HN 0.580 nan 8.240 nan 0.000 0.444 222 F N 2.225 122.076 119.950 -0.165 0.000 2.091 222 F HA -0.079 4.440 4.527 -0.014 0.000 0.299 222 F C 2.367 178.182 175.800 0.025 0.000 1.103 222 F CA 1.523 59.471 58.000 -0.087 0.000 1.228 222 F CB -0.948 38.008 39.000 -0.074 0.000 0.984 222 F HN 0.165 nan 8.300 nan 0.000 0.477 223 G N -1.233 107.480 108.800 -0.145 0.000 2.408 223 G HA2 -0.207 3.744 3.960 -0.015 0.000 0.217 223 G HA3 -0.207 3.744 3.960 -0.015 0.000 0.217 223 G C 1.618 176.523 174.900 0.007 0.000 1.150 223 G CA 1.063 46.081 45.100 -0.136 0.000 0.776 223 G HN 0.535 nan 8.290 nan 0.000 0.542 224 S N -1.121 114.586 115.700 0.012 0.000 2.497 224 S HA 0.236 4.697 4.470 -0.015 0.000 0.218 224 S C 1.772 176.453 174.600 0.136 0.000 1.023 224 S CA 0.756 59.016 58.200 0.099 0.000 0.913 224 S CB 0.633 63.842 63.200 0.014 0.000 0.800 224 S HN 0.081 nan 8.310 nan 0.000 0.505 225 V N 1.110 121.062 119.914 0.065 0.000 2.996 225 V HA 0.224 4.336 4.120 -0.015 0.000 0.235 225 V C 2.249 178.354 176.094 0.018 0.000 1.205 225 V CA 0.716 63.048 62.300 0.053 0.000 1.225 225 V CB -0.150 31.684 31.823 0.018 0.000 0.995 225 V HN 0.314 nan 8.190 nan 0.000 0.484 226 E N 0.450 120.605 120.200 -0.075 0.000 2.051 226 E HA -0.104 4.237 4.350 -0.015 0.000 0.189 226 E C 2.213 178.669 176.600 -0.239 0.000 0.979 226 E CA 1.227 57.565 56.400 -0.104 0.000 0.803 226 E CB -0.103 29.601 29.700 0.007 0.000 0.761 226 E HN 0.319 nan 8.360 nan 0.000 0.451 227 V N 2.010 121.602 119.914 -0.536 0.000 2.252 227 V HA -0.288 3.823 4.120 -0.015 0.000 0.249 227 V C 1.963 177.762 176.094 -0.491 0.000 1.056 227 V CA 2.033 63.942 62.300 -0.651 0.000 1.022 227 V CB -0.727 30.532 31.823 -0.940 0.000 0.641 227 V HN 0.415 nan 8.190 nan 0.000 0.445 228 H N -0.655 118.331 119.070 -0.141 0.000 2.556 228 H HA 0.075 4.623 4.556 -0.014 0.000 0.268 228 H C 1.276 176.562 175.328 -0.070 0.000 0.996 228 H CA 0.953 56.946 56.048 -0.091 0.000 1.157 228 H CB -0.187 29.532 29.762 -0.072 0.000 1.355 228 H HN 0.528 nan 8.280 nan 0.000 0.597 229 N N 0.258 118.952 118.700 -0.010 0.000 2.184 229 N HA 0.133 4.865 4.740 -0.015 0.000 0.206 229 N C -0.281 175.203 175.510 -0.043 0.000 1.151 229 N CA -0.143 52.899 53.050 -0.013 0.000 0.878 229 N CB 0.754 39.240 38.487 -0.002 0.000 1.014 229 N HN 0.080 nan 8.380 nan 0.000 0.512 230 L N 1.933 123.113 121.223 -0.072 0.000 2.433 230 L HA 0.130 4.461 4.340 -0.015 0.000 0.275 230 L C 0.082 176.918 176.870 -0.057 0.000 1.128 230 L CA 0.123 54.919 54.840 -0.073 0.000 0.875 230 L CB 0.458 42.463 42.059 -0.089 0.000 1.171 230 L HN 0.093 nan 8.230 nan 0.000 0.463 231 Q N 6.088 125.858 119.800 -0.049 0.000 2.296 231 Q HA 0.179 4.510 4.340 -0.015 0.000 0.257 231 Q C -1.425 174.553 176.000 -0.037 0.000 0.942 231 Q CA -1.876 53.904 55.803 -0.038 0.000 0.939 231 Q CB 1.505 30.223 28.738 -0.034 0.000 1.198 231 Q HN 0.389 nan 8.270 nan 0.000 0.429 232 P HA -0.196 nan 4.420 nan 0.000 0.221 232 P C 0.057 177.342 177.300 -0.025 0.000 1.145 232 P CA 1.274 64.357 63.100 -0.028 0.000 0.795 232 P CB 0.429 32.115 31.700 -0.023 0.000 0.775 233 E N -0.188 119.998 120.200 -0.023 0.000 2.347 233 E HA -0.060 4.282 4.350 -0.015 0.000 0.196 233 E C 1.868 178.454 176.600 -0.023 0.000 1.008 233 E CA 0.921 57.309 56.400 -0.020 0.000 0.852 233 E CB -0.304 29.386 29.700 -0.018 0.000 0.783 233 E HN 0.361 nan 8.360 nan 0.000 0.505 234 K N -0.219 120.163 120.400 -0.030 0.000 2.344 234 K HA 0.209 4.520 4.320 -0.015 0.000 0.200 234 K C -0.008 176.568 176.600 -0.040 0.000 1.132 234 K CA 0.170 56.436 56.287 -0.035 0.000 0.935 234 K CB 0.995 33.470 32.500 -0.042 0.000 1.089 234 K HN -0.097 nan 8.250 nan 0.000 0.496 235 V N 4.160 124.047 119.914 -0.045 0.000 2.407 235 V HA 0.052 4.163 4.120 -0.015 0.000 0.278 235 V C 1.003 177.071 176.094 -0.044 0.000 1.037 235 V CA -0.266 62.002 62.300 -0.053 0.000 0.900 235 V CB 1.484 33.269 31.823 -0.062 0.000 0.983 235 V HN 0.281 nan 8.190 nan 0.000 0.459 236 Q N 2.598 122.370 119.800 -0.046 0.000 2.297 236 Q HA 0.163 4.494 4.340 -0.015 0.000 0.203 236 Q C 0.124 176.099 176.000 -0.043 0.000 0.931 236 Q CA 0.566 56.347 55.803 -0.037 0.000 0.885 236 Q CB 0.547 29.268 28.738 -0.029 0.000 0.991 236 Q HN 0.643 nan 8.270 nan 0.000 0.498 237 T N 1.639 116.151 114.554 -0.069 0.000 3.032 237 T HA 0.447 4.788 4.350 -0.015 0.000 0.312 237 T C -1.565 173.057 174.700 -0.131 0.000 1.078 237 T CA -0.648 61.398 62.100 -0.089 0.000 1.028 237 T CB 2.004 70.803 68.868 -0.114 0.000 1.091 237 T HN 0.101 nan 8.240 nan 0.000 0.457 238 L N 2.950 124.119 121.223 -0.089 0.000 2.272 238 L HA 0.633 4.964 4.340 -0.015 0.000 0.289 238 L C -0.064 176.648 176.870 -0.265 0.000 1.032 238 L CA -0.183 54.591 54.840 -0.110 0.000 0.810 238 L CB 0.962 43.062 42.059 0.068 0.000 1.205 238 L HN 0.717 nan 8.230 nan 0.000 0.422 239 E N 4.457 124.431 120.200 -0.375 0.000 2.145 239 E HA 0.652 4.993 4.350 -0.015 0.000 0.262 239 E C -1.168 175.218 176.600 -0.357 0.000 0.883 239 E CA -0.809 55.347 56.400 -0.406 0.000 0.748 239 E CB 1.334 30.870 29.700 -0.273 0.000 1.140 239 E HN 0.832 nan 8.360 nan 0.000 0.417 240 A N 4.648 127.275 122.820 -0.323 0.000 2.331 240 A HA 0.362 4.673 4.320 -0.015 0.000 0.283 240 A C -1.198 176.422 177.584 0.060 0.000 1.142 240 A CA -0.513 51.445 52.037 -0.131 0.000 0.812 240 A CB 0.347 19.387 19.000 0.066 0.000 1.074 240 A HN 0.610 nan 8.150 nan 0.000 0.497 241 W N 2.940 124.163 121.300 -0.130 0.000 2.282 241 W HA 0.451 5.102 4.660 -0.014 0.000 0.322 241 W C -0.779 175.635 176.519 -0.175 0.000 1.011 241 W CA -1.176 56.056 57.345 -0.188 0.000 1.392 241 W CB 0.820 30.115 29.460 -0.275 0.000 1.215 241 W HN 0.337 nan 8.180 nan 0.000 0.394 242 V N 6.477 126.420 119.914 0.049 0.000 2.372 242 V HA 0.117 4.228 4.120 -0.015 0.000 0.261 242 V C 0.558 176.613 176.094 -0.065 0.000 1.055 242 V CA -0.549 61.736 62.300 -0.025 0.000 0.930 242 V CB 0.146 31.939 31.823 -0.051 0.000 1.031 242 V HN 0.122 nan 8.190 nan 0.000 0.479 243 I N 4.955 125.487 120.570 -0.063 0.000 2.379 243 I HA 0.227 4.388 4.170 -0.015 0.000 0.290 243 I C 0.527 176.615 176.117 -0.048 0.000 1.063 243 I CA -0.161 61.108 61.300 -0.051 0.000 1.351 243 I CB -0.199 37.777 38.000 -0.041 0.000 1.410 243 I HN 0.572 nan 8.210 nan 0.000 0.505 244 H N 4.040 123.033 119.070 -0.129 0.000 2.652 244 H HA 0.429 4.977 4.556 -0.014 0.000 0.349 244 H C 1.092 176.406 175.328 -0.023 0.000 1.099 244 H CA 0.134 56.140 56.048 -0.070 0.000 1.417 244 H CB 0.975 30.703 29.762 -0.056 0.000 1.457 244 H HN 0.779 nan 8.280 nan 0.000 0.568 245 G N 1.604 110.449 108.800 0.074 0.000 4.299 245 G HA2 0.343 4.294 3.960 -0.015 0.000 0.290 245 G HA3 0.343 4.294 3.960 -0.015 0.000 0.290 245 G C 0.210 175.141 174.900 0.052 0.000 1.019 245 G CA 0.122 45.254 45.100 0.052 0.000 0.790 245 G HN 0.833 nan 8.290 nan 0.000 0.452 246 G N -0.084 108.763 108.800 0.078 0.000 2.453 246 G HA2 0.553 4.505 3.960 -0.015 0.000 0.323 246 G HA3 0.553 4.505 3.960 -0.015 0.000 0.323 246 G C -0.156 174.787 174.900 0.073 0.000 1.198 246 G CA -0.881 44.258 45.100 0.065 0.000 0.959 246 G HN 0.218 nan 8.290 nan 0.000 0.482 247 R N 0.672 121.203 120.500 0.051 0.000 2.678 247 R HA 0.131 4.462 4.340 -0.015 0.000 0.264 247 R C 0.536 176.866 176.300 0.051 0.000 0.995 247 R CA 0.796 56.922 56.100 0.044 0.000 1.098 247 R CB 0.166 30.485 30.300 0.032 0.000 0.949 247 R HN 0.834 nan 8.270 nan 0.000 0.422 248 E N 0.551 120.775 120.200 0.040 0.000 7.835 248 E HA -0.265 4.076 4.350 -0.015 0.000 0.160 248 E C -1.148 175.477 176.600 0.043 0.000 1.465 248 E CA 1.647 58.067 56.400 0.032 0.000 2.539 248 E CB -0.276 29.439 29.700 0.025 0.000 1.573 248 E HN 0.774 nan 8.360 nan 0.000 0.447 249 D N -0.322 120.090 120.400 0.020 0.000 2.400 249 D HA 0.428 5.060 4.640 -0.015 0.000 0.238 249 D C 0.104 176.447 176.300 0.071 0.000 1.157 249 D CA 0.322 54.325 54.000 0.007 0.000 0.889 249 D CB 1.218 41.993 40.800 -0.041 0.000 1.199 249 D HN 0.409 nan 8.370 nan 0.000 0.436 250 S N -0.478 115.298 115.700 0.127 0.000 2.851 250 S HA 0.676 5.137 4.470 -0.015 0.000 0.317 250 S C -0.816 173.947 174.600 0.272 0.000 1.144 250 S CA -1.029 57.319 58.200 0.246 0.000 0.862 250 S CB 0.738 64.220 63.200 0.470 0.000 1.259 250 S HN 0.511 nan 8.310 nan 0.000 0.564 251 R N 0.949 121.638 120.500 0.315 0.000 2.549 251 R HA 0.490 4.821 4.340 -0.015 0.000 0.259 251 R C -1.013 175.513 176.300 0.376 0.000 1.095 251 R CA -0.719 55.535 56.100 0.257 0.000 1.148 251 R CB 0.151 30.540 30.300 0.149 0.000 1.181 251 R HN 0.470 nan 8.270 nan 0.000 0.571 252 D N 0.785 121.335 120.400 0.249 0.000 2.435 252 D HA 0.064 4.695 4.640 -0.015 0.000 0.230 252 D C 0.351 176.731 176.300 0.133 0.000 1.215 252 D CA 0.060 54.192 54.000 0.219 0.000 0.947 252 D CB 0.236 41.133 40.800 0.161 0.000 1.048 252 D HN 0.480 nan 8.370 nan 0.000 0.512 253 L N 2.290 123.571 121.223 0.097 0.000 2.551 253 L HA -0.056 4.275 4.340 -0.015 0.000 0.228 253 L C 1.970 178.857 176.870 0.027 0.000 1.153 253 L CA 0.059 54.894 54.840 -0.008 0.000 0.851 253 L CB -0.099 41.839 42.059 -0.202 0.000 0.959 253 L HN 0.502 nan 8.230 nan 0.000 0.451 254 c N -0.168 118.471 118.600 0.064 0.000 2.472 254 c HA -0.059 4.502 4.570 -0.015 0.000 0.278 254 c C 2.309 176.459 174.090 0.100 0.000 1.447 254 c CA 0.228 56.617 56.329 0.100 0.000 1.773 254 c CB -0.700 41.872 42.510 0.103 0.000 1.793 254 c HN 0.534 nan 8.230 nan 0.000 0.544 255 Q N 0.430 120.275 119.800 0.075 0.000 2.319 255 Q HA 0.122 4.453 4.340 -0.015 0.000 0.202 255 Q C 0.463 176.490 176.000 0.045 0.000 0.896 255 Q CA 0.220 56.060 55.803 0.061 0.000 0.942 255 Q CB -0.399 28.375 28.738 0.059 0.000 1.083 255 Q HN 0.699 nan 8.270 nan 0.000 0.510 256 D N 2.364 122.789 120.400 0.043 0.000 2.455 256 D HA -0.037 4.594 4.640 -0.015 0.000 0.241 256 D C -1.446 174.873 176.300 0.031 0.000 1.138 256 D CA -1.369 52.651 54.000 0.033 0.000 0.877 256 D CB 1.741 42.557 40.800 0.027 0.000 1.187 256 D HN -0.058 nan 8.370 nan 0.000 0.451 257 P HA -0.188 nan 4.420 nan 0.000 0.217 257 P C 1.374 178.695 177.300 0.036 0.000 1.148 257 P CA 1.642 64.756 63.100 0.023 0.000 0.828 257 P CB -0.211 31.503 31.700 0.023 0.000 0.783 258 T N -3.056 111.537 114.554 0.065 0.000 2.904 258 T HA -0.060 4.281 4.350 -0.015 0.000 0.267 258 T C 1.878 176.651 174.700 0.121 0.000 1.059 258 T CA 0.658 62.839 62.100 0.136 0.000 1.137 258 T CB -0.849 68.117 68.868 0.164 0.000 0.879 258 T HN -0.115 nan 8.240 nan 0.000 0.467 259 I N 1.324 121.925 120.570 0.052 0.000 2.315 259 I HA -0.023 4.138 4.170 -0.015 0.000 0.248 259 I C 2.506 178.518 176.117 -0.174 0.000 1.117 259 I CA 1.099 62.382 61.300 -0.028 0.000 1.404 259 I CB -0.844 37.196 38.000 0.066 0.000 1.071 259 I HN 0.245 nan 8.210 nan 0.000 0.419 260 K N 0.789 121.134 120.400 -0.092 0.000 2.097 260 K HA -0.195 4.117 4.320 -0.015 0.000 0.206 260 K C 1.886 178.384 176.600 -0.170 0.000 1.049 260 K CA 0.987 57.202 56.287 -0.121 0.000 0.933 260 K CB -0.366 32.106 32.500 -0.047 0.000 0.717 260 K HN 0.460 nan 8.250 nan 0.000 0.442 261 E N 0.913 121.046 120.200 -0.111 0.000 2.051 261 E HA -0.196 4.145 4.350 -0.015 0.000 0.192 261 E C 2.044 178.480 176.600 -0.273 0.000 0.991 261 E CA 0.855 57.200 56.400 -0.092 0.000 0.799 261 E CB -0.039 29.700 29.700 0.066 0.000 0.748 261 E HN 0.083 nan 8.360 nan 0.000 0.449 262 L N 1.880 122.795 121.223 -0.513 0.000 1.989 262 L HA -0.217 4.114 4.340 -0.015 0.000 0.211 262 L C 2.341 178.705 176.870 -0.843 0.000 1.071 262 L CA 2.395 56.656 54.840 -0.966 0.000 0.749 262 L CB -0.781 40.571 42.059 -1.179 0.000 0.890 262 L HN 0.233 nan 8.230 nan 0.000 0.431 263 E N -1.095 118.489 120.200 -1.027 0.000 2.097 263 E HA -0.299 4.042 4.350 -0.015 0.000 0.196 263 E C 2.254 178.597 176.600 -0.429 0.000 1.000 263 E CA 1.607 57.422 56.400 -0.976 0.000 0.804 263 E CB -0.268 28.994 29.700 -0.730 0.000 0.740 263 E HN 0.613 nan 8.360 nan 0.000 0.454 264 S N -0.156 115.358 115.700 -0.310 0.000 2.370 264 S HA -0.157 4.305 4.470 -0.015 0.000 0.226 264 S C 1.984 176.485 174.600 -0.165 0.000 1.033 264 S CA 1.299 59.393 58.200 -0.176 0.000 1.011 264 S CB -0.284 62.843 63.200 -0.121 0.000 0.852 264 S HN 0.328 nan 8.310 nan 0.000 0.457 265 I N 1.806 122.246 120.570 -0.217 0.000 2.113 265 I HA -0.186 3.975 4.170 -0.015 0.000 0.238 265 I C 2.340 178.352 176.117 -0.174 0.000 1.070 265 I CA 1.755 62.949 61.300 -0.176 0.000 1.332 265 I CB -0.504 37.370 38.000 -0.209 0.000 1.044 265 I HN 0.466 nan 8.210 nan 0.000 0.402 266 I N -1.888 118.545 120.570 -0.227 0.000 2.546 266 I HA -0.137 4.024 4.170 -0.015 0.000 0.255 266 I C 2.434 178.504 176.117 -0.079 0.000 1.163 266 I CA 1.251 62.464 61.300 -0.144 0.000 1.457 266 I CB -0.481 37.462 38.000 -0.095 0.000 1.092 266 I HN -0.008 nan 8.210 nan 0.000 0.434 267 S N 1.593 117.243 115.700 -0.083 0.000 2.359 267 S HA -0.162 4.299 4.470 -0.015 0.000 0.224 267 S C 1.917 176.494 174.600 -0.039 0.000 1.035 267 S CA 1.761 59.935 58.200 -0.043 0.000 1.018 267 S CB -0.343 62.829 63.200 -0.047 0.000 0.876 267 S HN 0.525 nan 8.310 nan 0.000 0.448 268 K N 0.457 120.827 120.400 -0.049 0.000 2.283 268 K HA 0.062 4.374 4.320 -0.015 0.000 0.202 268 K C 1.655 178.239 176.600 -0.027 0.000 1.048 268 K CA 0.518 56.785 56.287 -0.033 0.000 0.948 268 K CB -0.002 32.480 32.500 -0.030 0.000 0.742 268 K HN 0.052 nan 8.250 nan 0.000 0.458 269 R N 0.772 121.251 120.500 -0.036 0.000 2.323 269 R HA 0.008 4.339 4.340 -0.015 0.000 0.198 269 R C 0.245 176.529 176.300 -0.027 0.000 0.988 269 R CA 0.117 56.198 56.100 -0.032 0.000 1.041 269 R CB -1.160 29.110 30.300 -0.051 0.000 0.926 269 R HN 0.399 nan 8.270 nan 0.000 0.476 270 N N 0.119 118.805 118.700 -0.023 0.000 2.780 270 N HA -0.191 4.540 4.740 -0.015 0.000 0.248 270 N C -1.092 174.408 175.510 -0.016 0.000 1.102 270 N CA 0.153 53.194 53.050 -0.016 0.000 0.697 270 N CB -0.650 37.829 38.487 -0.014 0.000 1.028 270 N HN 0.166 nan 8.380 nan 0.000 0.554 271 I N 1.388 121.948 120.570 -0.016 0.000 2.474 271 I HA 0.201 4.362 4.170 -0.015 0.000 0.294 271 I C 0.500 176.625 176.117 0.014 0.000 1.005 271 I CA -0.635 60.659 61.300 -0.010 0.000 1.113 271 I CB 1.847 39.834 38.000 -0.022 0.000 1.289 271 I HN 0.059 nan 8.210 nan 0.000 0.436 272 Q N 3.841 123.649 119.800 0.014 0.000 2.352 272 Q HA 0.264 4.595 4.340 -0.015 0.000 0.260 272 Q C -1.178 174.872 176.000 0.084 0.000 0.976 272 Q CA 0.059 55.883 55.803 0.035 0.000 0.881 272 Q CB 1.282 30.022 28.738 0.002 0.000 1.235 272 Q HN 0.398 nan 8.270 nan 0.000 0.419 273 F N 1.148 121.067 119.950 -0.052 0.000 2.458 273 F HA 0.456 4.975 4.527 -0.014 0.000 0.336 273 F C -0.477 175.302 175.800 -0.035 0.000 1.114 273 F CA -0.411 57.554 58.000 -0.058 0.000 0.987 273 F CB 1.707 40.666 39.000 -0.068 0.000 1.130 273 F HN 0.389 nan 8.300 nan 0.000 0.458 274 S N 5.140 120.314 115.700 -0.877 0.000 2.568 274 S HA 0.770 5.232 4.470 -0.015 0.000 0.293 274 S C -1.573 172.440 174.600 -0.978 0.000 1.089 274 S CA -0.477 57.334 58.200 -0.649 0.000 0.945 274 S CB 1.278 64.294 63.200 -0.308 0.000 1.077 274 S HN 0.935 nan 8.310 nan 0.000 0.485 275 c N 4.363 122.690 118.600 -0.456 0.000 2.686 275 c HA 0.734 5.295 4.570 -0.015 0.000 0.318 275 c C -1.652 172.411 174.090 -0.044 0.000 1.160 275 c CA -0.564 55.620 56.329 -0.242 0.000 1.396 275 c CB 0.802 43.289 42.510 -0.038 0.000 1.924 275 c HN 0.950 nan 8.230 nan 0.000 0.471 276 K N 4.515 124.931 120.400 0.026 0.000 2.378 276 K HA 0.409 4.720 4.320 -0.015 0.000 0.252 276 K C -0.922 175.642 176.600 -0.059 0.000 0.931 276 K CA -0.552 55.735 56.287 -0.001 0.000 0.794 276 K CB 1.755 34.245 32.500 -0.017 0.000 1.181 276 K HN 0.690 nan 8.250 nan 0.000 0.425 277 N N 2.678 121.301 118.700 -0.128 0.000 2.488 277 N HA 0.240 4.972 4.740 -0.015 0.000 0.274 277 N C -0.415 174.845 175.510 -0.416 0.000 1.111 277 N CA -0.004 52.860 53.050 -0.310 0.000 0.974 277 N CB 1.163 39.254 38.487 -0.660 0.000 1.089 277 N HN 0.387 nan 8.380 nan 0.000 0.465 278 I N 3.301 123.646 120.570 -0.376 0.000 2.337 278 I HA 0.113 4.274 4.170 -0.015 0.000 0.285 278 I C 0.364 176.298 176.117 -0.305 0.000 1.041 278 I CA -0.485 60.584 61.300 -0.385 0.000 1.199 278 I CB 0.406 38.077 38.000 -0.548 0.000 1.370 278 I HN 0.517 nan 8.210 nan 0.000 0.470 279 Y N 4.486 124.633 120.300 -0.255 0.000 2.286 279 Y HA 0.087 4.629 4.550 -0.014 0.000 0.293 279 Y C 1.005 176.836 175.900 -0.116 0.000 1.124 279 Y CA 0.786 58.669 58.100 -0.363 0.000 1.178 279 Y CB 0.121 38.354 38.460 -0.379 0.000 1.010 279 Y HN 0.333 nan 8.280 nan 0.000 0.536 280 R N 0.274 120.825 120.500 0.084 0.000 2.443 280 R HA 0.205 4.536 4.340 -0.015 0.000 0.287 280 R C -2.366 174.000 176.300 0.110 0.000 1.425 280 R CA -1.570 54.582 56.100 0.087 0.000 1.300 280 R CB 0.786 31.133 30.300 0.077 0.000 1.129 280 R HN 0.024 nan 8.270 nan 0.000 0.577 281 P HA -0.274 nan 4.420 nan 0.000 0.216 281 P C 0.830 178.245 177.300 0.192 0.000 1.154 281 P CA 1.554 64.746 63.100 0.153 0.000 0.865 281 P CB 0.229 31.989 31.700 0.100 0.000 0.789 282 D N 0.116 120.588 120.400 0.119 0.000 2.097 282 D HA -0.209 4.422 4.640 -0.015 0.000 0.195 282 D C 1.865 178.213 176.300 0.080 0.000 0.989 282 D CA 1.517 55.569 54.000 0.086 0.000 0.827 282 D CB -0.956 39.878 40.800 0.057 0.000 0.966 282 D HN 0.209 nan 8.370 nan 0.000 0.456 283 K N -0.628 119.826 120.400 0.089 0.000 2.057 283 K HA -0.127 4.184 4.320 -0.015 0.000 0.206 283 K C 2.209 178.865 176.600 0.092 0.000 1.050 283 K CA 0.586 56.915 56.287 0.071 0.000 0.935 283 K CB -0.376 32.163 32.500 0.065 0.000 0.715 283 K HN 0.070 nan 8.250 nan 0.000 0.439 284 F N 1.906 121.853 119.950 -0.006 0.000 2.065 284 F HA -0.253 4.266 4.527 -0.014 0.000 0.298 284 F C 1.758 177.570 175.800 0.019 0.000 1.112 284 F CA 1.560 59.550 58.000 -0.016 0.000 1.212 284 F CB -0.484 38.492 39.000 -0.040 0.000 0.975 284 F HN -0.006 nan 8.300 nan 0.000 0.476 285 L N -0.175 121.006 121.223 -0.071 0.000 2.083 285 L HA -0.227 4.104 4.340 -0.015 0.000 0.209 285 L C 2.630 179.407 176.870 -0.154 0.000 1.083 285 L CA 1.333 56.081 54.840 -0.154 0.000 0.752 285 L CB -0.593 41.479 42.059 0.021 0.000 0.899 285 L HN 0.263 nan 8.230 nan 0.000 0.433 286 Q N -0.759 118.990 119.800 -0.084 0.000 2.167 286 Q HA -0.177 4.154 4.340 -0.015 0.000 0.202 286 Q C 2.346 178.286 176.000 -0.101 0.000 0.970 286 Q CA 1.535 57.294 55.803 -0.073 0.000 0.855 286 Q CB -0.425 28.292 28.738 -0.034 0.000 0.911 286 Q HN 0.563 nan 8.270 nan 0.000 0.438 287 c N -0.728 117.799 118.600 -0.122 0.000 2.440 287 c HA -0.055 4.507 4.570 -0.015 0.000 0.278 287 c C 2.759 176.740 174.090 -0.182 0.000 1.295 287 c CA 0.529 56.783 56.329 -0.125 0.000 1.738 287 c CB -0.918 41.535 42.510 -0.096 0.000 1.987 287 c HN 0.257 nan 8.230 nan 0.000 0.492 288 V N 0.966 120.699 119.914 -0.301 0.000 2.427 288 V HA -0.213 3.898 4.120 -0.015 0.000 0.248 288 V C 2.378 178.336 176.094 -0.228 0.000 1.051 288 V CA 1.825 63.935 62.300 -0.317 0.000 1.048 288 V CB -0.563 30.974 31.823 -0.476 0.000 0.666 288 V HN 0.577 nan 8.190 nan 0.000 0.456 289 K N 0.299 120.587 120.400 -0.188 0.000 2.057 289 K HA -0.045 4.266 4.320 -0.015 0.000 0.206 289 K C 0.362 176.899 176.600 -0.105 0.000 1.050 289 K CA 1.120 57.325 56.287 -0.136 0.000 0.935 289 K CB -0.061 32.376 32.500 -0.105 0.000 0.715 289 K HN 0.384 nan 8.250 nan 0.000 0.439 290 N N 0.767 119.411 118.700 -0.093 0.000 2.898 290 N HA 0.172 4.903 4.740 -0.015 0.000 0.245 290 N C -2.363 173.107 175.510 -0.065 0.000 1.185 290 N CA -1.778 51.231 53.050 -0.069 0.000 0.879 290 N CB 1.190 39.645 38.487 -0.053 0.000 1.157 290 N HN -0.165 nan 8.380 nan 0.000 0.503 291 P HA -0.253 nan 4.420 nan 0.000 0.235 291 P C 0.347 177.620 177.300 -0.045 0.000 0.775 291 P CA 1.729 64.794 63.100 -0.057 0.000 1.099 291 P CB 0.370 32.044 31.700 -0.043 0.000 0.733 292 E N -2.087 118.094 120.200 -0.032 0.000 2.538 292 E HA 0.134 4.475 4.350 -0.015 0.000 0.207 292 E C 0.294 176.881 176.600 -0.021 0.000 1.002 292 E CA -0.113 56.273 56.400 -0.023 0.000 0.952 292 E CB -0.205 29.486 29.700 -0.015 0.000 1.031 292 E HN 0.350 nan 8.360 nan 0.000 0.476 293 D N -0.268 120.117 120.400 -0.025 0.000 2.376 293 D HA 0.061 4.692 4.640 -0.015 0.000 0.281 293 D C -0.139 176.148 176.300 -0.023 0.000 1.215 293 D CA 0.674 54.661 54.000 -0.023 0.000 1.062 293 D CB 0.532 41.318 40.800 -0.024 0.000 1.124 293 D HN -0.042 nan 8.370 nan 0.000 0.550 294 S N -0.608 115.080 115.700 -0.021 0.000 3.348 294 S HA -0.266 4.195 4.470 -0.015 0.000 0.366 294 S C 0.228 174.818 174.600 -0.015 0.000 0.953 294 S CA 0.578 58.767 58.200 -0.019 0.000 1.255 294 S CB -2.931 60.255 63.200 -0.022 0.000 0.906 294 S HN 1.284 nan 8.310 nan 0.000 0.495 295 S N -3.019 112.673 115.700 -0.014 0.000 3.415 295 S HA -0.209 4.252 4.470 -0.015 0.000 0.257 295 S C 0.685 175.280 174.600 -0.009 0.000 0.773 295 S CA 0.379 58.572 58.200 -0.011 0.000 1.382 295 S CB -2.606 60.588 63.200 -0.010 0.000 1.146 295 S HN 0.911 nan 8.310 nan 0.000 0.432 296 c N 0.000 118.594 118.600 -0.009 0.000 2.653 296 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 296 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 296 c CB 0.000 42.506 42.510 -0.007 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568