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 1ne4_1_A DATA FIRST_RESID 109 DATA SEQUENCE ASYVRKVIPK DYKTMAALAK AIEKNVLFSH LDDNERSDIF DAMFPVSFIA DATA SEQUENCE GETVIQQGDE GDNFYVIDQG EMDVYVNNEW ATSVGEGGSF GELALIYGTP DATA SEQUENCE RAATVKAKTN VKLWGIDRDS YRRILMGSTL RKRKMYEEFL SKVSILESLD DATA SEQUENCE KWERLTVADA LEPVQFEDGQ KIVVQGEPGD EFFIILEGSA AVLQRRSENE DATA SEQUENCE EFVEVGRLGP SDYFGEIALL MNRPRAATVV ARGPLKCVKL DRPRFERVLG DATA SEQUENCE PCSDILKRNI QQYNSFVS 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 109 A HA 0.000 nan 4.320 nan 0.000 0.244 109 A C 0.000 177.609 177.584 0.042 0.000 1.274 109 A CA 0.000 52.057 52.037 0.033 0.000 0.836 109 A CB 0.000 19.018 19.000 0.030 0.000 0.831 110 S N 0.574 116.313 115.700 0.065 0.000 2.683 110 S HA 0.728 5.198 4.470 0.000 0.000 0.264 110 S C -2.287 172.411 174.600 0.163 0.000 1.066 110 S CA 0.147 58.396 58.200 0.081 0.000 0.846 110 S CB 1.109 64.330 63.200 0.035 0.000 1.114 110 S HN 2.312 nan 8.310 nan 0.000 0.476 111 Y N 0.888 121.193 120.300 0.008 0.000 2.294 111 Y HA 0.497 5.047 4.550 0.000 0.000 0.316 111 Y C -1.456 174.451 175.900 0.012 0.000 1.265 111 Y CA -0.292 57.814 58.100 0.011 0.000 1.149 111 Y CB 0.731 39.199 38.460 0.013 0.000 1.293 111 Y HN 1.072 nan 8.280 nan 0.000 0.416 112 V N 3.695 123.353 119.914 -0.428 0.000 2.405 112 V HA 0.881 5.001 4.120 0.000 0.000 0.253 112 V C -0.808 175.112 176.094 -0.291 0.000 0.963 112 V CA -0.297 61.704 62.300 -0.499 0.000 1.003 112 V CB 0.584 32.280 31.823 -0.213 0.000 1.251 112 V HN 0.841 nan 8.190 nan 0.000 0.520 113 R N 1.827 122.145 120.500 -0.305 0.000 3.070 113 R HA 0.403 4.743 4.340 0.000 0.000 0.249 113 R C -1.042 175.446 176.300 0.312 0.000 1.124 113 R CA -0.126 56.029 56.100 0.092 0.000 1.111 113 R CB 1.416 31.799 30.300 0.139 0.000 1.268 113 R HN 0.597 nan 8.270 nan 0.000 0.466 114 K N 4.178 124.695 120.400 0.196 0.000 3.271 114 K HA 0.227 4.547 4.320 0.000 0.000 0.192 114 K C -0.420 176.267 176.600 0.144 0.000 1.108 114 K CA -0.440 55.968 56.287 0.203 0.000 0.902 114 K CB 0.661 33.292 32.500 0.217 0.000 0.889 114 K HN 0.452 nan 8.250 nan 0.000 0.520 115 V N 0.449 120.436 119.914 0.122 0.000 2.814 115 V HA 0.170 4.290 4.120 0.000 0.000 0.307 115 V C 0.173 176.325 176.094 0.096 0.000 1.089 115 V CA -0.096 62.265 62.300 0.101 0.000 1.212 115 V CB 0.254 32.125 31.823 0.080 0.000 0.912 115 V HN 0.514 nan 8.190 nan 0.000 0.497 116 I N 3.856 124.488 120.570 0.103 0.000 2.692 116 I HA 0.572 4.742 4.170 0.000 0.000 0.293 116 I C -1.542 174.634 176.117 0.098 0.000 1.200 116 I CA -2.107 59.252 61.300 0.099 0.000 1.036 116 I CB 2.455 40.528 38.000 0.122 0.000 1.258 116 I HN 0.584 nan 8.210 nan 0.000 0.421 117 P HA -0.261 nan 4.420 nan 0.000 0.217 117 P C -0.794 176.559 177.300 0.088 0.000 0.848 117 P CA 1.201 64.346 63.100 0.075 0.000 1.049 117 P CB -0.169 31.569 31.700 0.065 0.000 0.690 118 K N 0.269 120.731 120.400 0.103 0.000 6.958 118 K HA -0.093 4.227 4.320 0.000 0.000 0.778 118 K C 0.535 177.197 176.600 0.103 0.000 2.415 118 K CA 0.500 56.858 56.287 0.119 0.000 1.749 118 K CB -0.939 31.640 32.500 0.132 0.000 2.102 118 K HN 0.531 nan 8.250 nan 0.000 0.285 119 D N 2.141 122.607 120.400 0.110 0.000 2.058 119 D HA -0.143 4.497 4.640 0.000 0.000 0.258 119 D C 1.074 177.460 176.300 0.144 0.000 1.192 119 D CA 0.576 54.649 54.000 0.122 0.000 0.967 119 D CB -0.098 40.775 40.800 0.121 0.000 1.217 119 D HN 0.532 nan 8.370 nan 0.000 0.515 120 Y N 0.116 120.443 120.300 0.046 0.000 2.301 120 Y HA 0.087 4.637 4.550 0.000 0.000 0.295 120 Y C 2.259 178.193 175.900 0.057 0.000 1.126 120 Y CA 1.095 59.217 58.100 0.037 0.000 1.154 120 Y CB 0.057 38.531 38.460 0.023 0.000 1.075 120 Y HN 0.025 nan 8.280 nan 0.000 0.534 121 K N -0.223 120.197 120.400 0.034 0.000 2.063 121 K HA -0.134 4.186 4.320 0.000 0.000 0.208 121 K C 1.969 178.565 176.600 -0.007 0.000 1.048 121 K CA 1.830 58.104 56.287 -0.022 0.000 0.928 121 K CB -0.851 31.699 32.500 0.084 0.000 0.713 121 K HN 0.339 nan 8.250 nan 0.000 0.442 122 T N 1.646 116.245 114.554 0.075 0.000 2.701 122 T HA -0.147 4.203 4.350 0.000 0.000 0.263 122 T C 1.888 176.662 174.700 0.124 0.000 1.040 122 T CA 1.561 63.782 62.100 0.203 0.000 1.147 122 T CB -0.154 68.850 68.868 0.228 0.000 0.865 122 T HN 0.105 nan 8.240 nan 0.000 0.426 123 M N 1.212 120.810 119.600 -0.003 0.000 2.213 123 M HA 0.115 4.595 4.480 0.000 0.000 0.263 123 M C 2.129 178.345 176.300 -0.140 0.000 1.062 123 M CA 1.128 56.390 55.300 -0.063 0.000 1.105 123 M CB -0.445 32.107 32.600 -0.080 0.000 1.385 123 M HN 0.223 nan 8.290 nan 0.000 0.417 124 A N -0.521 122.130 122.820 -0.281 0.000 1.872 124 A HA 0.169 4.490 4.320 0.000 0.000 0.214 124 A C 2.333 179.862 177.584 -0.092 0.000 1.187 124 A CA 1.520 53.383 52.037 -0.290 0.000 0.614 124 A CB -1.349 17.333 19.000 -0.530 0.000 0.826 124 A HN 0.562 nan 8.150 nan 0.000 0.442 125 A N -0.341 122.477 122.820 -0.002 0.000 1.908 125 A HA -0.095 4.225 4.320 0.000 0.000 0.218 125 A C 2.136 179.796 177.584 0.127 0.000 1.181 125 A CA 1.842 53.969 52.037 0.150 0.000 0.627 125 A CB -0.685 18.503 19.000 0.314 0.000 0.818 125 A HN 0.657 nan 8.150 nan 0.000 0.445 126 L N -0.225 120.933 121.223 -0.108 0.000 2.046 126 L HA -0.090 4.250 4.340 0.000 0.000 0.208 126 L C 2.708 179.354 176.870 -0.372 0.000 1.077 126 L CA 2.212 56.611 54.840 -0.735 0.000 0.747 126 L CB -0.868 40.613 42.059 -0.964 0.000 0.896 126 L HN 0.362 nan 8.230 nan 0.000 0.432 127 A N -0.687 122.151 122.820 0.029 0.000 1.908 127 A HA -0.296 4.024 4.320 0.000 0.000 0.218 127 A C 2.476 180.064 177.584 0.007 0.000 1.181 127 A CA 2.127 54.274 52.037 0.184 0.000 0.627 127 A CB -0.654 18.405 19.000 0.097 0.000 0.818 127 A HN 0.505 nan 8.150 nan 0.000 0.445 128 K N -0.530 119.865 120.400 -0.009 0.000 2.057 128 K HA -0.076 4.244 4.320 0.000 0.000 0.207 128 K C 2.148 178.749 176.600 0.001 0.000 1.049 128 K CA 1.171 57.464 56.287 0.010 0.000 0.931 128 K CB -0.296 32.227 32.500 0.037 0.000 0.714 128 K HN 0.393 nan 8.250 nan 0.000 0.440 129 A N 0.978 123.788 122.820 -0.017 0.000 1.930 129 A HA -0.085 4.235 4.320 0.000 0.000 0.217 129 A C 2.026 179.549 177.584 -0.102 0.000 1.175 129 A CA 1.145 53.185 52.037 0.005 0.000 0.627 129 A CB -0.410 18.660 19.000 0.117 0.000 0.815 129 A HN 0.307 nan 8.150 nan 0.000 0.443 130 I N -0.626 119.752 120.570 -0.320 0.000 2.286 130 I HA -0.215 3.955 4.170 0.000 0.000 0.245 130 I C 2.485 178.537 176.117 -0.109 0.000 1.104 130 I CA 1.595 62.622 61.300 -0.455 0.000 1.397 130 I CB -0.292 37.198 38.000 -0.850 0.000 1.072 130 I HN 0.542 nan 8.210 nan 0.000 0.417 131 E N 2.523 122.687 120.200 -0.059 0.000 2.065 131 E HA -0.303 4.047 4.350 0.000 0.000 0.201 131 E C 1.967 178.584 176.600 0.027 0.000 1.016 131 E CA 2.199 58.603 56.400 0.006 0.000 0.818 131 E CB -0.218 29.492 29.700 0.015 0.000 0.749 131 E HN 0.535 nan 8.360 nan 0.000 0.453 132 K N -0.413 120.009 120.400 0.035 0.000 2.487 132 K HA 0.025 4.345 4.320 0.000 0.000 0.192 132 K C 0.355 176.996 176.600 0.068 0.000 1.027 132 K CA 0.111 56.426 56.287 0.046 0.000 1.054 132 K CB -0.007 32.522 32.500 0.048 0.000 0.824 132 K HN -0.041 nan 8.250 nan 0.000 0.510 133 N N 1.603 120.374 118.700 0.119 0.000 2.426 133 N HA 0.041 4.781 4.740 0.000 0.000 0.257 133 N C 0.841 176.403 175.510 0.086 0.000 1.002 133 N CA -0.153 52.998 53.050 0.168 0.000 0.942 133 N CB 1.720 40.454 38.487 0.413 0.000 1.112 133 N HN -0.097 nan 8.380 nan 0.000 0.499 134 V N 3.596 123.506 119.914 -0.007 0.000 2.469 134 V HA -0.247 3.874 4.120 0.000 0.000 0.251 134 V C 2.828 178.788 176.094 -0.224 0.000 1.064 134 V CA 2.171 64.410 62.300 -0.101 0.000 1.066 134 V CB -1.311 30.480 31.823 -0.053 0.000 0.667 134 V HN 0.675 nan 8.190 nan 0.000 0.461 135 L N -1.658 119.444 121.223 -0.201 0.000 2.131 135 L HA 0.002 4.342 4.340 0.000 0.000 0.210 135 L C 2.076 178.648 176.870 -0.496 0.000 1.092 135 L CA 2.141 56.779 54.840 -0.335 0.000 0.759 135 L CB -1.578 40.196 42.059 -0.477 0.000 0.903 135 L HN 0.413 nan 8.230 nan 0.000 0.435 136 F N -0.024 119.848 119.950 -0.129 0.000 2.713 136 F HA 0.223 4.750 4.527 0.000 0.000 0.294 136 F C 2.004 177.692 175.800 -0.186 0.000 1.152 136 F CA 0.496 58.409 58.000 -0.144 0.000 1.385 136 F CB -0.158 38.754 39.000 -0.146 0.000 0.981 136 F HN 0.333 nan 8.300 nan 0.000 0.514 137 S N -2.057 113.491 115.700 -0.253 0.000 2.540 137 S HA 0.041 4.511 4.470 0.000 0.000 0.222 137 S C 0.926 175.321 174.600 -0.342 0.000 1.008 137 S CA -0.063 57.962 58.200 -0.291 0.000 0.939 137 S CB -0.361 62.634 63.200 -0.342 0.000 0.865 137 S HN 0.362 nan 8.310 nan 0.000 0.499 138 H N 0.947 120.002 119.070 -0.024 0.000 2.507 138 H HA 0.471 5.027 4.556 0.000 0.000 0.294 138 H C -0.851 174.456 175.328 -0.036 0.000 1.064 138 H CA -0.451 55.574 56.048 -0.039 0.000 1.138 138 H CB 0.025 29.745 29.762 -0.069 0.000 1.515 138 H HN 0.285 nan 8.280 nan 0.000 0.547 139 L N 2.294 123.536 121.223 0.031 0.000 2.317 139 L HA 0.198 4.538 4.340 0.000 0.000 0.281 139 L C 0.254 177.141 176.870 0.029 0.000 1.024 139 L CA -0.791 54.069 54.840 0.033 0.000 0.810 139 L CB 1.666 43.759 42.059 0.056 0.000 1.240 139 L HN 0.225 nan 8.230 nan 0.000 0.427 140 D N -0.430 119.983 120.400 0.021 0.000 2.340 140 D HA 0.217 4.857 4.640 0.000 0.000 0.251 140 D C 0.365 176.679 176.300 0.024 0.000 1.080 140 D CA -0.526 53.484 54.000 0.017 0.000 0.971 140 D CB 0.699 41.503 40.800 0.007 0.000 1.137 140 D HN 0.405 nan 8.370 nan 0.000 0.475 141 D N 0.193 120.605 120.400 0.019 0.000 2.203 141 D HA -0.201 4.439 4.640 0.000 0.000 0.199 141 D C 1.046 177.359 176.300 0.021 0.000 0.997 141 D CA 1.375 55.387 54.000 0.020 0.000 0.863 141 D CB -0.402 40.402 40.800 0.007 0.000 0.928 141 D HN 0.449 nan 8.370 nan 0.000 0.458 142 N N 0.375 119.084 118.700 0.014 0.000 2.250 142 N HA -0.052 4.688 4.740 0.000 0.000 0.181 142 N C 1.555 177.076 175.510 0.017 0.000 1.017 142 N CA 0.687 53.744 53.050 0.011 0.000 0.866 142 N CB -0.051 38.436 38.487 0.001 0.000 0.985 142 N HN 0.297 nan 8.380 nan 0.000 0.429 143 E N 0.420 120.629 120.200 0.016 0.000 2.107 143 E HA -0.077 4.273 4.350 0.000 0.000 0.191 143 E C 1.901 178.528 176.600 0.045 0.000 0.982 143 E CA 0.391 56.800 56.400 0.015 0.000 0.809 143 E CB 0.034 29.736 29.700 0.002 0.000 0.756 143 E HN 0.261 nan 8.360 nan 0.000 0.459 144 R N 0.793 121.337 120.500 0.072 0.000 2.091 144 R HA -0.174 4.166 4.340 0.000 0.000 0.238 144 R C 2.486 178.913 176.300 0.212 0.000 1.136 144 R CA 1.605 57.789 56.100 0.140 0.000 0.959 144 R CB -0.270 30.128 30.300 0.164 0.000 0.856 144 R HN 0.031 nan 8.270 nan 0.000 0.437 145 S N 0.599 116.375 115.700 0.128 0.000 2.359 145 S HA -0.180 4.290 4.470 0.000 0.000 0.223 145 S C 1.206 175.874 174.600 0.113 0.000 1.039 145 S CA 1.995 60.259 58.200 0.107 0.000 1.042 145 S CB -0.343 62.883 63.200 0.044 0.000 0.915 145 S HN 0.481 nan 8.310 nan 0.000 0.439 146 D N 1.401 121.841 120.400 0.067 0.000 2.144 146 D HA -0.034 4.606 4.640 0.000 0.000 0.200 146 D C 1.994 178.321 176.300 0.045 0.000 0.978 146 D CA 0.666 54.694 54.000 0.048 0.000 0.833 146 D CB -0.463 40.343 40.800 0.011 0.000 0.961 146 D HN 0.363 nan 8.370 nan 0.000 0.470 147 I N 0.343 120.926 120.570 0.021 0.000 2.142 147 I HA -0.226 3.944 4.170 0.000 0.000 0.240 147 I C 2.229 178.266 176.117 -0.133 0.000 1.078 147 I CA 0.991 62.258 61.300 -0.057 0.000 1.343 147 I CB -1.009 36.928 38.000 -0.105 0.000 1.046 147 I HN -0.076 nan 8.210 nan 0.000 0.405 148 F N 1.557 121.429 119.950 -0.130 0.000 2.126 148 F HA -0.253 4.274 4.527 0.000 0.000 0.299 148 F C 2.406 178.151 175.800 -0.092 0.000 1.096 148 F CA 1.794 59.692 58.000 -0.171 0.000 1.255 148 F CB -0.506 38.402 39.000 -0.154 0.000 0.997 148 F HN 0.158 nan 8.300 nan 0.000 0.479 149 D N -0.457 120.035 120.400 0.153 0.000 2.117 149 D HA -0.081 4.559 4.640 0.000 0.000 0.198 149 D C 2.253 178.627 176.300 0.124 0.000 0.982 149 D CA 1.376 55.447 54.000 0.120 0.000 0.828 149 D CB -0.477 40.383 40.800 0.099 0.000 0.967 149 D HN 0.232 nan 8.370 nan 0.000 0.464 150 A N 0.247 123.131 122.820 0.107 0.000 2.119 150 A HA 0.019 4.339 4.320 0.000 0.000 0.216 150 A C 1.191 178.895 177.584 0.201 0.000 1.152 150 A CA 0.293 52.424 52.037 0.157 0.000 0.708 150 A CB -0.146 18.928 19.000 0.123 0.000 0.805 150 A HN 0.075 nan 8.150 nan 0.000 0.460 151 M N 0.229 119.869 119.600 0.066 0.000 2.240 151 M HA 0.422 4.902 4.480 0.000 0.000 0.333 151 M C -0.630 175.779 176.300 0.182 0.000 1.110 151 M CA 0.131 55.411 55.300 -0.035 0.000 1.173 151 M CB 0.074 32.512 32.600 -0.269 0.000 1.458 151 M HN 0.419 nan 8.290 nan 0.000 0.458 152 F N 0.895 120.993 119.950 0.247 0.000 2.628 152 F HA 0.743 5.270 4.527 0.000 0.000 0.309 152 F C -3.018 173.036 175.800 0.423 0.000 1.108 152 F CA -2.483 55.701 58.000 0.307 0.000 0.971 152 F CB 0.916 40.026 39.000 0.185 0.000 1.279 152 F HN 0.290 nan 8.300 nan 0.000 0.441 153 P HA 0.459 nan 4.420 nan 0.000 0.284 153 P C -1.148 176.265 177.300 0.189 0.000 1.253 153 P CA -0.321 62.852 63.100 0.122 0.000 0.800 153 P CB 2.161 33.854 31.700 -0.012 0.000 0.961 154 V N -0.498 119.455 119.914 0.065 0.000 3.012 154 V HA 0.758 4.878 4.120 0.000 0.000 0.307 154 V C -0.883 175.200 176.094 -0.018 0.000 1.166 154 V CA -0.718 61.640 62.300 0.097 0.000 0.974 154 V CB 1.985 34.017 31.823 0.348 0.000 1.040 154 V HN 0.505 nan 8.190 nan 0.000 0.428 155 S N 3.031 118.620 115.700 -0.185 0.000 2.548 155 S HA 0.949 5.419 4.470 0.000 0.000 0.286 155 S C -1.208 173.157 174.600 -0.391 0.000 1.098 155 S CA -0.359 57.755 58.200 -0.143 0.000 0.930 155 S CB 1.585 64.712 63.200 -0.123 0.000 1.070 155 S HN 0.711 nan 8.310 nan 0.000 0.480 156 F N 1.288 121.210 119.950 -0.046 0.000 2.620 156 F HA 0.684 5.211 4.527 0.000 0.000 0.320 156 F C -0.027 175.751 175.800 -0.037 0.000 1.069 156 F CA -1.161 56.816 58.000 -0.039 0.000 0.953 156 F CB 1.216 40.184 39.000 -0.053 0.000 1.322 156 F HN 0.502 nan 8.300 nan 0.000 0.479 157 I N -0.148 120.512 120.570 0.151 0.000 2.957 157 I HA 0.870 5.040 4.170 0.000 0.000 0.310 157 I C -0.152 176.007 176.117 0.070 0.000 1.063 157 I CA -1.555 59.790 61.300 0.075 0.000 1.033 157 I CB 1.598 39.617 38.000 0.031 0.000 1.230 157 I HN 0.673 nan 8.210 nan 0.000 0.447 158 A N 2.712 125.557 122.820 0.040 0.000 2.616 158 A HA 0.318 4.638 4.320 0.000 0.000 0.234 158 A C 1.485 179.087 177.584 0.030 0.000 1.024 158 A CA 1.174 53.228 52.037 0.029 0.000 0.758 158 A CB -1.107 17.903 19.000 0.017 0.000 0.939 158 A HN 2.027 nan 8.150 nan 0.000 0.510 159 G N 1.107 109.923 108.800 0.026 0.000 2.304 159 G HA2 -0.289 3.672 3.960 0.000 0.000 0.252 159 G HA3 -0.289 3.672 3.960 0.000 0.000 0.252 159 G C 0.306 175.220 174.900 0.023 0.000 1.014 159 G CA 0.723 45.835 45.100 0.020 0.000 0.619 159 G HN 1.129 nan 8.290 nan 0.000 0.525 160 E N 1.387 121.617 120.200 0.050 0.000 2.384 160 E HA 0.434 4.784 4.350 0.000 0.000 0.266 160 E C -0.093 176.517 176.600 0.016 0.000 1.012 160 E CA 0.193 56.644 56.400 0.084 0.000 0.901 160 E CB 0.334 30.159 29.700 0.208 0.000 0.967 160 E HN 0.151 nan 8.360 nan 0.000 0.435 161 T N 3.680 118.236 114.554 0.003 0.000 2.743 161 T HA 0.144 4.494 4.350 0.000 0.000 0.293 161 T C 0.924 175.527 174.700 -0.161 0.000 0.945 161 T CA -0.642 61.410 62.100 -0.080 0.000 1.030 161 T CB 1.273 70.115 68.868 -0.044 0.000 0.912 161 T HN 0.299 nan 8.240 nan 0.000 0.483 162 V N 3.972 123.656 119.914 -0.383 0.000 2.825 162 V HA 0.306 4.426 4.120 0.000 0.000 0.246 162 V C 0.665 176.618 176.094 -0.235 0.000 1.068 162 V CA 0.782 62.723 62.300 -0.598 0.000 1.088 162 V CB 0.015 31.233 31.823 -1.008 0.000 0.733 162 V HN 0.740 nan 8.190 nan 0.000 0.468 163 I N 0.624 121.096 120.570 -0.162 0.000 2.534 163 I HA 0.408 4.578 4.170 0.000 0.000 0.288 163 I C -0.911 175.181 176.117 -0.042 0.000 1.077 163 I CA -0.505 60.776 61.300 -0.033 0.000 1.051 163 I CB 2.281 40.293 38.000 0.019 0.000 1.234 163 I HN 0.090 nan 8.210 nan 0.000 0.425 164 Q N 5.665 125.462 119.800 -0.003 0.000 2.290 164 Q HA 0.266 4.606 4.340 0.000 0.000 0.259 164 Q C -0.474 175.522 176.000 -0.006 0.000 0.941 164 Q CA -0.292 55.505 55.803 -0.010 0.000 0.912 164 Q CB 1.443 30.183 28.738 0.003 0.000 1.244 164 Q HN 0.530 nan 8.270 nan 0.000 0.441 165 Q N 2.448 122.237 119.800 -0.019 0.000 2.349 165 Q HA 0.219 4.559 4.340 0.000 0.000 0.287 165 Q C 0.535 176.531 176.000 -0.006 0.000 1.044 165 Q CA 1.548 57.340 55.803 -0.017 0.000 0.918 165 Q CB 0.114 28.837 28.738 -0.025 0.000 1.242 165 Q HN 0.997 nan 8.270 nan 0.000 0.405 166 G N 3.125 111.926 108.800 0.000 0.000 2.284 166 G HA2 -0.280 3.680 3.960 0.000 0.000 0.247 166 G HA3 -0.280 3.680 3.960 0.000 0.000 0.247 166 G C -0.101 174.809 174.900 0.017 0.000 1.012 166 G CA 0.236 45.340 45.100 0.007 0.000 0.618 166 G HN 0.713 nan 8.290 nan 0.000 0.521 167 D N 0.786 121.199 120.400 0.022 0.000 2.352 167 D HA 0.469 5.109 4.640 0.000 0.000 0.238 167 D C 0.698 177.023 176.300 0.041 0.000 1.286 167 D CA 0.419 54.439 54.000 0.033 0.000 0.923 167 D CB 0.436 41.262 40.800 0.043 0.000 1.146 167 D HN 0.508 nan 8.370 nan 0.000 0.471 168 E N -0.679 119.549 120.200 0.047 0.000 2.301 168 E HA 0.424 4.774 4.350 0.000 0.000 0.275 168 E C -0.229 176.408 176.600 0.062 0.000 1.030 168 E CA -0.909 55.522 56.400 0.051 0.000 0.852 168 E CB 0.793 30.522 29.700 0.048 0.000 1.060 168 E HN 0.452 nan 8.360 nan 0.000 0.401 169 G N 3.130 111.965 108.800 0.059 0.000 2.361 169 G HA2 0.030 3.991 3.960 0.000 0.000 0.260 169 G HA3 0.030 3.991 3.960 0.000 0.000 0.260 169 G C 0.054 174.990 174.900 0.061 0.000 1.261 169 G CA -0.027 45.109 45.100 0.061 0.000 0.897 169 G HN 0.764 nan 8.290 nan 0.000 0.499 170 D N 1.109 121.556 120.400 0.077 0.000 2.995 170 D HA -0.003 4.637 4.640 0.000 0.000 0.289 170 D C 0.372 176.700 176.300 0.046 0.000 1.116 170 D CA 0.272 54.321 54.000 0.082 0.000 0.994 170 D CB 0.172 41.046 40.800 0.123 0.000 1.209 170 D HN 0.302 nan 8.370 nan 0.000 0.458 171 N N -0.602 118.084 118.700 -0.024 0.000 2.312 171 N HA 0.323 5.063 4.740 0.000 0.000 0.296 171 N C -1.485 173.756 175.510 -0.448 0.000 1.193 171 N CA -0.620 52.281 53.050 -0.248 0.000 0.773 171 N CB 2.371 40.578 38.487 -0.467 0.000 1.435 171 N HN 0.152 nan 8.380 nan 0.000 0.484 172 F N 1.396 120.988 119.950 -0.596 0.000 2.421 172 F HA 0.484 5.011 4.527 0.000 0.000 0.337 172 F C -1.156 174.239 175.800 -0.675 0.000 1.105 172 F CA -0.560 57.110 58.000 -0.549 0.000 1.049 172 F CB 0.648 39.377 39.000 -0.453 0.000 1.139 172 F HN 0.347 nan 8.300 nan 0.000 0.479 173 Y N 4.392 123.938 120.300 -1.257 0.000 2.409 173 Y HA 0.596 5.146 4.550 0.000 0.000 0.343 173 Y C -0.782 174.351 175.900 -1.278 0.000 0.973 173 Y CA -1.175 56.208 58.100 -1.196 0.000 1.064 173 Y CB 1.963 39.631 38.460 -1.320 0.000 1.207 173 Y HN 0.326 nan 8.280 nan 0.000 0.452 174 V N 4.886 124.520 119.914 -0.467 0.000 2.417 174 V HA 0.352 4.472 4.120 0.000 0.000 0.291 174 V C -0.012 176.070 176.094 -0.019 0.000 1.024 174 V CA -0.956 61.234 62.300 -0.183 0.000 0.861 174 V CB 1.514 33.402 31.823 0.108 0.000 0.985 174 V HN 0.623 nan 8.190 nan 0.000 0.436 175 I N 4.189 124.780 120.570 0.034 0.000 2.421 175 I HA 0.081 4.251 4.170 0.000 0.000 0.291 175 I C 1.321 177.482 176.117 0.074 0.000 1.089 175 I CA 0.269 61.615 61.300 0.077 0.000 1.354 175 I CB 0.480 38.564 38.000 0.141 0.000 1.413 175 I HN 0.759 nan 8.210 nan 0.000 0.513 176 D N 4.538 124.933 120.400 -0.008 0.000 2.197 176 D HA -0.064 4.576 4.640 0.000 0.000 0.212 176 D C 0.444 176.743 176.300 -0.000 0.000 0.963 176 D CA 1.136 55.136 54.000 -0.000 0.000 0.864 176 D CB 0.661 41.302 40.800 -0.265 0.000 1.009 176 D HN 0.487 nan 8.370 nan 0.000 0.479 177 Q N -0.872 118.905 119.800 -0.039 0.000 2.305 177 Q HA 0.520 4.860 4.340 0.000 0.000 0.271 177 Q C -0.532 175.466 176.000 -0.004 0.000 1.046 177 Q CA 0.182 55.976 55.803 -0.015 0.000 0.798 177 Q CB 2.154 30.871 28.738 -0.036 0.000 1.286 177 Q HN 0.332 nan 8.270 nan 0.000 0.435 178 G N 2.107 110.912 108.800 0.010 0.000 2.631 178 G HA2 -0.038 3.922 3.960 0.000 0.000 0.504 178 G HA3 -0.038 3.922 3.960 0.000 0.000 0.504 178 G C -1.356 173.556 174.900 0.019 0.000 1.306 178 G CA -0.235 44.873 45.100 0.012 0.000 0.897 178 G HN 0.782 nan 8.290 nan 0.000 0.520 179 E N -1.152 119.055 120.200 0.011 0.000 2.317 179 E HA 0.785 5.136 4.350 0.000 0.000 0.270 179 E C -0.085 176.500 176.600 -0.025 0.000 0.885 179 E CA -1.337 55.067 56.400 0.007 0.000 0.760 179 E CB 1.718 31.429 29.700 0.017 0.000 1.227 179 E HN 0.534 nan 8.360 nan 0.000 0.434 180 M N 1.331 120.889 119.600 -0.070 0.000 2.706 180 M HA 0.491 4.971 4.480 0.000 0.000 0.304 180 M C -0.866 175.340 176.300 -0.157 0.000 1.217 180 M CA -0.759 54.436 55.300 -0.176 0.000 0.922 180 M CB 1.030 33.392 32.600 -0.397 0.000 1.637 180 M HN 0.575 nan 8.290 nan 0.000 0.492 181 D N 0.839 121.118 120.400 -0.202 0.000 2.646 181 D HA 0.576 5.216 4.640 0.000 0.000 0.245 181 D C -1.171 174.806 176.300 -0.538 0.000 1.099 181 D CA -0.234 53.628 54.000 -0.230 0.000 0.849 181 D CB 2.561 43.372 40.800 0.019 0.000 1.448 181 D HN 0.186 nan 8.370 nan 0.000 0.489 182 V N 2.887 122.288 119.914 -0.854 0.000 2.459 182 V HA 0.425 4.545 4.120 0.000 0.000 0.295 182 V C -0.908 174.640 176.094 -0.909 0.000 1.029 182 V CA -0.653 61.169 62.300 -0.797 0.000 0.874 182 V CB 0.852 32.206 31.823 -0.781 0.000 0.985 182 V HN 0.394 nan 8.190 nan 0.000 0.438 183 Y N 2.603 122.727 120.300 -0.294 0.000 2.409 183 Y HA 0.691 5.241 4.550 0.000 0.000 0.343 183 Y C -0.172 175.617 175.900 -0.185 0.000 0.973 183 Y CA -1.055 56.931 58.100 -0.190 0.000 1.064 183 Y CB 2.299 40.705 38.460 -0.090 0.000 1.207 183 Y HN 0.336 nan 8.280 nan 0.000 0.452 184 V N 3.922 123.829 119.914 -0.012 0.000 2.349 184 V HA 0.267 4.387 4.120 0.000 0.000 0.284 184 V C -0.604 175.492 176.094 0.003 0.000 1.014 184 V CA -1.293 60.980 62.300 -0.044 0.000 0.826 184 V CB 0.929 32.695 31.823 -0.095 0.000 1.009 184 V HN 0.979 nan 8.190 nan 0.000 0.431 185 N N 5.016 123.718 118.700 0.004 0.000 2.758 185 N HA -0.201 4.539 4.740 0.000 0.000 0.248 185 N C 0.755 176.278 175.510 0.022 0.000 1.076 185 N CA 0.931 53.984 53.050 0.004 0.000 0.696 185 N CB -1.129 37.359 38.487 0.001 0.000 0.979 185 N HN 0.936 nan 8.380 nan 0.000 0.550 186 N N -2.096 116.624 118.700 0.034 0.000 2.946 186 N HA -0.190 4.550 4.740 0.000 0.000 0.228 186 N C -0.632 174.971 175.510 0.156 0.000 0.873 186 N CA 1.481 54.545 53.050 0.023 0.000 1.029 186 N CB -0.604 37.867 38.487 -0.027 0.000 1.047 186 N HN 0.517 nan 8.380 nan 0.000 0.612 187 E N 0.855 121.145 120.200 0.151 0.000 2.257 187 E HA 0.009 4.359 4.350 0.000 0.000 0.278 187 E C 0.453 177.201 176.600 0.247 0.000 1.049 187 E CA -0.328 56.178 56.400 0.178 0.000 0.876 187 E CB 0.364 30.114 29.700 0.084 0.000 1.035 187 E HN 0.205 nan 8.360 nan 0.000 0.419 188 W N 3.797 125.174 121.300 0.129 0.000 2.264 188 W HA 0.139 4.799 4.660 0.000 0.000 0.331 188 W C -0.421 176.014 176.519 -0.141 0.000 1.364 188 W CA 0.174 57.464 57.345 -0.092 0.000 1.253 188 W CB 0.531 29.941 29.460 -0.083 0.000 1.215 188 W HN 0.476 nan 8.180 nan 0.000 0.561 189 A N 4.793 126.939 122.820 -1.125 0.000 2.011 189 A HA 0.369 4.689 4.320 0.000 0.000 0.204 189 A C 0.320 177.140 177.584 -1.275 0.000 1.520 189 A CA 1.145 52.635 52.037 -0.912 0.000 0.819 189 A CB -0.026 18.632 19.000 -0.571 0.000 1.087 189 A HN 0.555 nan 8.150 nan 0.000 0.526 190 T N -1.802 111.806 114.554 -1.578 0.000 2.754 190 T HA 0.591 4.941 4.350 0.000 0.000 0.296 190 T C -0.956 172.994 174.700 -1.250 0.000 1.205 190 T CA -0.380 61.046 62.100 -1.123 0.000 1.009 190 T CB 1.569 70.189 68.868 -0.412 0.000 1.368 190 T HN 0.111 nan 8.240 nan 0.000 0.509 191 S N 0.482 115.960 115.700 -0.370 0.000 2.557 191 S HA 0.709 5.179 4.470 0.000 0.000 0.291 191 S C -1.100 173.482 174.600 -0.030 0.000 1.116 191 S CA -0.564 57.609 58.200 -0.046 0.000 0.992 191 S CB 1.020 64.426 63.200 0.343 0.000 1.028 191 S HN 0.529 nan 8.310 nan 0.000 0.484 192 V N 3.570 123.456 119.914 -0.047 0.000 2.409 192 V HA 0.746 4.866 4.120 0.000 0.000 0.291 192 V C 0.852 176.976 176.094 0.051 0.000 1.020 192 V CA -0.481 61.844 62.300 0.043 0.000 0.848 192 V CB 1.256 33.129 31.823 0.083 0.000 0.990 192 V HN 0.904 nan 8.190 nan 0.000 0.430 193 G N 2.870 111.709 108.800 0.066 0.000 2.753 193 G HA2 0.530 4.490 3.960 0.000 0.000 0.285 193 G HA3 0.530 4.490 3.960 0.000 0.000 0.285 193 G C -0.399 174.545 174.900 0.073 0.000 1.344 193 G CA -0.755 44.378 45.100 0.055 0.000 1.050 193 G HN 0.686 nan 8.290 nan 0.000 0.532 194 E N -0.424 119.811 120.200 0.058 0.000 2.529 194 E HA 0.293 4.643 4.350 0.000 0.000 0.259 194 E C 1.139 177.784 176.600 0.076 0.000 0.966 194 E CA 1.116 57.555 56.400 0.066 0.000 0.937 194 E CB 0.438 30.170 29.700 0.052 0.000 0.923 194 E HN 1.026 nan 8.360 nan 0.000 0.468 195 G N 2.412 111.270 108.800 0.097 0.000 2.268 195 G HA2 -0.257 3.703 3.960 0.000 0.000 0.240 195 G HA3 -0.257 3.703 3.960 0.000 0.000 0.240 195 G C 0.615 175.580 174.900 0.109 0.000 1.010 195 G CA -0.237 44.924 45.100 0.103 0.000 0.618 195 G HN 0.838 nan 8.290 nan 0.000 0.516 196 G N 0.017 108.886 108.800 0.115 0.000 2.599 196 G HA2 0.698 4.658 3.960 0.000 0.000 0.264 196 G HA3 0.698 4.658 3.960 0.000 0.000 0.264 196 G C 0.258 175.255 174.900 0.162 0.000 1.200 196 G CA 1.104 46.291 45.100 0.145 0.000 0.896 196 G HN 1.708 nan 8.290 nan 0.000 0.536 197 S N -1.225 114.599 115.700 0.207 0.000 2.651 197 S HA 0.877 5.347 4.470 0.000 0.000 0.279 197 S C -0.878 173.918 174.600 0.326 0.000 1.148 197 S CA -0.782 57.438 58.200 0.033 0.000 0.837 197 S CB 1.994 65.204 63.200 0.016 0.000 1.138 197 S HN 1.615 nan 8.310 nan 0.000 0.478 198 F N -3.222 116.774 119.950 0.077 0.000 2.858 198 F HA 0.786 5.313 4.527 0.000 0.000 0.319 198 F C 0.499 176.400 175.800 0.169 0.000 1.166 198 F CA -0.365 57.772 58.000 0.228 0.000 0.899 198 F CB 0.590 39.621 39.000 0.051 0.000 1.332 198 F HN 1.472 nan 8.300 nan 0.000 0.461 199 G N 0.486 109.550 108.800 0.441 0.000 2.147 199 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 199 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 199 G C 0.606 175.615 174.900 0.181 0.000 1.005 199 G CA 0.524 45.802 45.100 0.297 0.000 0.713 199 G HN 1.233 nan 8.290 nan 0.000 0.515 200 E N -0.263 120.075 120.200 0.229 0.000 2.276 200 E HA 0.087 4.438 4.350 0.000 0.000 0.193 200 E C 2.317 178.890 176.600 -0.046 0.000 0.983 200 E CA 0.642 56.994 56.400 -0.080 0.000 0.861 200 E CB -0.367 29.291 29.700 -0.071 0.000 0.817 200 E HN 0.382 nan 8.360 nan 0.000 0.485 201 L N 2.178 123.486 121.223 0.141 0.000 2.012 201 L HA -0.120 4.220 4.340 0.000 0.000 0.210 201 L C 2.809 179.785 176.870 0.177 0.000 1.073 201 L CA 2.275 57.257 54.840 0.237 0.000 0.748 201 L CB -1.404 40.824 42.059 0.282 0.000 0.891 201 L HN 0.249 nan 8.230 nan 0.000 0.431 202 A N -0.489 122.394 122.820 0.104 0.000 1.883 202 A HA -0.185 4.135 4.320 0.000 0.000 0.217 202 A C 2.277 179.877 177.584 0.027 0.000 1.186 202 A CA 1.936 54.020 52.037 0.079 0.000 0.624 202 A CB -0.870 18.167 19.000 0.061 0.000 0.822 202 A HN 0.432 nan 8.150 nan 0.000 0.444 203 L N -0.820 120.372 121.223 -0.053 0.000 2.093 203 L HA -0.139 4.201 4.340 0.000 0.000 0.208 203 L C 2.449 179.273 176.870 -0.076 0.000 1.085 203 L CA 1.174 55.965 54.840 -0.082 0.000 0.755 203 L CB -0.691 41.236 42.059 -0.220 0.000 0.904 203 L HN 0.345 nan 8.230 nan 0.000 0.435 204 I N -1.322 119.147 120.570 -0.168 0.000 2.286 204 I HA -0.239 3.931 4.170 0.000 0.000 0.245 204 I C 2.001 177.877 176.117 -0.402 0.000 1.104 204 I CA 1.433 62.539 61.300 -0.324 0.000 1.397 204 I CB -0.154 37.472 38.000 -0.622 0.000 1.072 204 I HN 0.147 nan 8.210 nan 0.000 0.417 205 Y N 0.400 120.722 120.300 0.037 0.000 2.478 205 Y HA 0.296 4.847 4.550 0.000 0.000 0.261 205 Y C 1.949 177.865 175.900 0.027 0.000 1.127 205 Y CA 0.279 58.398 58.100 0.031 0.000 1.288 205 Y CB -0.075 38.404 38.460 0.032 0.000 1.084 205 Y HN 0.269 nan 8.280 nan 0.000 0.530 206 G N 0.429 109.302 108.800 0.122 0.000 2.212 206 G HA2 -0.345 3.615 3.960 0.000 0.000 0.266 206 G HA3 -0.345 3.615 3.960 0.000 0.000 0.266 206 G C 0.595 175.552 174.900 0.095 0.000 0.978 206 G CA 0.508 45.661 45.100 0.088 0.000 0.632 206 G HN 0.497 nan 8.290 nan 0.000 0.537 207 T N 0.333 114.966 114.554 0.131 0.000 2.856 207 T HA 0.559 4.909 4.350 0.000 0.000 0.306 207 T C -1.450 173.293 174.700 0.073 0.000 1.062 207 T CA -0.537 61.621 62.100 0.095 0.000 1.083 207 T CB 1.923 70.851 68.868 0.100 0.000 0.984 207 T HN 0.268 nan 8.240 nan 0.000 0.542 208 P HA 0.209 nan 4.420 nan 0.000 0.274 208 P C -0.226 177.098 177.300 0.039 0.000 1.256 208 P CA -0.754 62.371 63.100 0.042 0.000 0.795 208 P CB 0.485 32.203 31.700 0.029 0.000 1.038 209 R N 0.720 121.241 120.500 0.035 0.000 2.485 209 R HA 0.029 4.369 4.340 0.000 0.000 0.304 209 R C 1.183 177.483 176.300 0.000 0.000 0.934 209 R CA 0.308 56.423 56.100 0.025 0.000 1.102 209 R CB -0.952 29.362 30.300 0.024 0.000 0.906 209 R HN 0.554 nan 8.270 nan 0.000 0.407 210 A N 1.682 124.494 122.820 -0.014 0.000 2.238 210 A HA 0.368 4.688 4.320 0.000 0.000 0.208 210 A C 0.569 178.103 177.584 -0.084 0.000 1.177 210 A CA 1.010 53.023 52.037 -0.041 0.000 0.804 210 A CB 0.180 19.157 19.000 -0.039 0.000 0.823 210 A HN 0.773 nan 8.150 nan 0.000 0.482 211 A N -2.355 120.410 122.820 -0.092 0.000 2.540 211 A HA 0.621 4.941 4.320 0.000 0.000 0.291 211 A C -0.629 176.896 177.584 -0.099 0.000 1.083 211 A CA -0.348 51.616 52.037 -0.121 0.000 0.650 211 A CB 0.101 18.963 19.000 -0.230 0.000 1.292 211 A HN 0.082 nan 8.150 nan 0.000 0.435 212 T N 1.206 115.713 114.554 -0.079 0.000 2.756 212 T HA 0.556 4.906 4.350 0.000 0.000 0.290 212 T C -0.763 173.877 174.700 -0.100 0.000 0.985 212 T CA -0.205 61.863 62.100 -0.052 0.000 0.955 212 T CB 0.834 69.707 68.868 0.008 0.000 0.930 212 T HN 0.718 nan 8.240 nan 0.000 0.451 213 V N 5.011 124.801 119.914 -0.207 0.000 2.370 213 V HA 0.498 4.618 4.120 0.000 0.000 0.283 213 V C 0.072 175.975 176.094 -0.318 0.000 1.023 213 V CA -0.810 61.258 62.300 -0.388 0.000 0.857 213 V CB 1.370 32.759 31.823 -0.724 0.000 0.985 213 V HN 0.721 nan 8.190 nan 0.000 0.443 214 K N 2.571 122.835 120.400 -0.227 0.000 2.328 214 K HA 0.831 5.152 4.320 0.000 0.000 0.246 214 K C -0.368 176.128 176.600 -0.172 0.000 0.955 214 K CA -0.695 55.504 56.287 -0.146 0.000 0.817 214 K CB 2.454 34.975 32.500 0.035 0.000 1.208 214 K HN 0.759 nan 8.250 nan 0.000 0.432 215 A N 1.777 124.517 122.820 -0.135 0.000 2.366 215 A HA 0.117 4.437 4.320 0.000 0.000 0.272 215 A C 0.814 178.386 177.584 -0.020 0.000 1.135 215 A CA -0.041 51.945 52.037 -0.084 0.000 0.804 215 A CB 0.523 19.513 19.000 -0.016 0.000 1.064 215 A HN 0.896 nan 8.150 nan 0.000 0.499 216 K N 1.236 121.629 120.400 -0.012 0.000 2.099 216 K HA -0.005 4.315 4.320 0.000 0.000 0.203 216 K C 0.999 177.607 176.600 0.014 0.000 1.047 216 K CA 1.632 57.929 56.287 0.017 0.000 0.963 216 K CB 0.029 32.543 32.500 0.023 0.000 0.759 216 K HN 0.866 nan 8.250 nan 0.000 0.451 217 T N -1.088 113.471 114.554 0.009 0.000 2.841 217 T HA 0.318 4.668 4.350 0.000 0.000 0.276 217 T C -0.220 174.491 174.700 0.018 0.000 1.003 217 T CA -1.079 61.028 62.100 0.011 0.000 0.995 217 T CB 0.922 69.795 68.868 0.008 0.000 1.260 217 T HN -0.020 nan 8.240 nan 0.000 0.581 218 N N 0.994 119.705 118.700 0.018 0.000 2.497 218 N HA 0.403 5.143 4.740 0.000 0.000 0.268 218 N C -0.068 175.458 175.510 0.025 0.000 1.171 218 N CA -0.199 52.867 53.050 0.026 0.000 0.948 218 N CB 1.211 39.706 38.487 0.013 0.000 1.069 218 N HN 0.760 nan 8.380 nan 0.000 0.460 219 V N -0.803 119.141 119.914 0.049 0.000 3.040 219 V HA 0.632 4.752 4.120 0.000 0.000 0.312 219 V C -0.464 175.647 176.094 0.029 0.000 1.115 219 V CA -0.997 61.324 62.300 0.036 0.000 0.998 219 V CB 2.413 34.260 31.823 0.040 0.000 1.042 219 V HN 0.570 nan 8.190 nan 0.000 0.433 220 K N 2.669 123.045 120.400 -0.040 0.000 2.426 220 K HA 0.772 5.092 4.320 0.000 0.000 0.254 220 K C -1.661 174.813 176.600 -0.210 0.000 0.936 220 K CA -0.704 55.498 56.287 -0.142 0.000 0.801 220 K CB 1.684 34.056 32.500 -0.214 0.000 1.139 220 K HN 0.878 nan 8.250 nan 0.000 0.424 221 L N 2.795 123.895 121.223 -0.205 0.000 2.301 221 L HA 0.603 4.943 4.340 0.000 0.000 0.264 221 L C -1.125 175.553 176.870 -0.319 0.000 1.016 221 L CA -1.105 53.623 54.840 -0.187 0.000 0.821 221 L CB 1.855 43.930 42.059 0.027 0.000 1.346 221 L HN 0.636 nan 8.230 nan 0.000 0.429 222 W N 0.280 121.550 121.300 -0.050 0.000 2.362 222 W HA 0.626 5.286 4.660 0.000 0.000 0.316 222 W C 0.371 176.688 176.519 -0.336 0.000 1.024 222 W CA -0.614 56.622 57.345 -0.181 0.000 1.270 222 W CB 1.896 31.243 29.460 -0.188 0.000 1.273 222 W HN 0.474 nan 8.180 nan 0.000 0.424 223 G N 2.659 111.184 108.800 -0.459 0.000 2.488 223 G HA2 0.797 4.757 3.960 0.000 0.000 0.318 223 G HA3 0.797 4.757 3.960 0.000 0.000 0.318 223 G C -1.531 172.698 174.900 -1.118 0.000 1.188 223 G CA -0.692 43.866 45.100 -0.903 0.000 0.944 223 G HN 0.548 nan 8.290 nan 0.000 0.495 224 I N -0.275 119.948 120.570 -0.579 0.000 2.787 224 I HA 0.254 4.425 4.170 0.000 0.000 0.294 224 I C -1.225 174.950 176.117 0.097 0.000 1.365 224 I CA -1.077 60.164 61.300 -0.098 0.000 1.029 224 I CB 2.277 40.317 38.000 0.066 0.000 1.313 224 I HN 0.691 nan 8.210 nan 0.000 0.431 225 D N 6.530 127.073 120.400 0.238 0.000 2.339 225 D HA 0.122 4.762 4.640 0.000 0.000 0.245 225 D C 0.892 177.288 176.300 0.161 0.000 1.115 225 D CA -0.558 53.559 54.000 0.194 0.000 0.917 225 D CB 1.351 42.276 40.800 0.208 0.000 1.192 225 D HN 0.763 nan 8.370 nan 0.000 0.428 226 R N 1.392 121.963 120.500 0.117 0.000 2.103 226 R HA -0.212 4.128 4.340 0.000 0.000 0.242 226 R C 0.824 177.207 176.300 0.138 0.000 1.142 226 R CA 1.378 57.547 56.100 0.116 0.000 0.960 226 R CB -0.460 29.877 30.300 0.063 0.000 0.858 226 R HN 0.386 nan 8.270 nan 0.000 0.439 227 D N 1.001 121.468 120.400 0.111 0.000 2.103 227 D HA -0.130 4.510 4.640 0.000 0.000 0.190 227 D C 2.124 178.445 176.300 0.034 0.000 0.997 227 D CA 2.104 56.150 54.000 0.077 0.000 0.833 227 D CB -0.212 40.653 40.800 0.109 0.000 0.961 227 D HN 0.342 nan 8.370 nan 0.000 0.447 228 S N 0.045 115.778 115.700 0.056 0.000 2.356 228 S HA -0.188 4.282 4.470 0.000 0.000 0.223 228 S C 1.900 176.501 174.600 0.001 0.000 1.032 228 S CA 0.791 59.000 58.200 0.015 0.000 1.005 228 S CB -0.652 62.588 63.200 0.065 0.000 0.867 228 S HN 0.348 nan 8.310 nan 0.000 0.449 229 Y N 2.748 123.025 120.300 -0.038 0.000 2.097 229 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 229 Y C 2.464 178.283 175.900 -0.135 0.000 1.152 229 Y CA 1.669 59.710 58.100 -0.099 0.000 1.136 229 Y CB -0.283 38.111 38.460 -0.110 0.000 0.975 229 Y HN 0.041 nan 8.280 nan 0.000 0.498 230 R N -0.256 120.277 120.500 0.055 0.000 2.105 230 R HA -0.204 4.136 4.340 0.000 0.000 0.239 230 R C 2.535 178.746 176.300 -0.148 0.000 1.135 230 R CA 1.785 57.867 56.100 -0.031 0.000 0.967 230 R CB -0.356 29.969 30.300 0.042 0.000 0.861 230 R HN 0.368 nan 8.270 nan 0.000 0.442 231 R N 0.575 120.997 120.500 -0.130 0.000 2.093 231 R HA -0.023 4.317 4.340 0.000 0.000 0.224 231 R C 1.929 178.128 176.300 -0.169 0.000 1.101 231 R CA 1.198 57.216 56.100 -0.136 0.000 0.979 231 R CB 0.109 30.333 30.300 -0.127 0.000 0.877 231 R HN 0.181 nan 8.270 nan 0.000 0.441 232 I N -0.434 120.012 120.570 -0.207 0.000 2.729 232 I HA -0.091 4.079 4.170 0.000 0.000 0.256 232 I C 1.882 177.817 176.117 -0.303 0.000 1.115 232 I CA 0.431 61.608 61.300 -0.204 0.000 1.446 232 I CB 0.001 37.917 38.000 -0.140 0.000 1.176 232 I HN 0.087 nan 8.210 nan 0.000 0.446 233 L N 0.036 120.938 121.223 -0.535 0.000 2.202 233 L HA 0.007 4.347 4.340 0.000 0.000 0.205 233 L C 2.593 179.014 176.870 -0.749 0.000 1.083 233 L CA 0.676 55.081 54.840 -0.725 0.000 0.790 233 L CB -0.327 41.091 42.059 -1.069 0.000 0.942 233 L HN 0.262 nan 8.230 nan 0.000 0.452 234 M N 0.619 119.699 119.600 -0.866 0.000 2.113 234 M HA -0.223 4.257 4.480 0.000 0.000 0.255 234 M C 2.158 178.296 176.300 -0.269 0.000 1.073 234 M CA 2.528 57.556 55.300 -0.453 0.000 1.091 234 M CB -0.641 31.804 32.600 -0.258 0.000 1.309 234 M HN 0.249 nan 8.290 nan 0.000 0.407 235 G N -0.319 108.340 108.800 -0.235 0.000 2.586 235 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 235 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 235 G C 1.456 176.254 174.900 -0.170 0.000 1.216 235 G CA 1.882 46.880 45.100 -0.170 0.000 0.786 235 G HN 0.674 nan 8.290 nan 0.000 0.583 236 S N -0.226 115.360 115.700 -0.190 0.000 2.382 236 S HA -0.128 4.342 4.470 0.000 0.000 0.228 236 S C 2.237 176.714 174.600 -0.204 0.000 1.027 236 S CA 2.076 60.147 58.200 -0.214 0.000 0.991 236 S CB -0.850 62.239 63.200 -0.184 0.000 0.823 236 S HN 0.337 nan 8.310 nan 0.000 0.469 237 T N 3.046 117.488 114.554 -0.187 0.000 2.708 237 T HA 0.092 4.442 4.350 0.000 0.000 0.266 237 T C 1.727 176.372 174.700 -0.092 0.000 1.037 237 T CA 1.452 63.469 62.100 -0.138 0.000 1.146 237 T CB -0.540 68.235 68.868 -0.154 0.000 0.865 237 T HN 0.298 nan 8.240 nan 0.000 0.435 238 L N 0.120 121.285 121.223 -0.096 0.000 2.093 238 L HA -0.046 4.294 4.340 0.000 0.000 0.208 238 L C 2.917 179.754 176.870 -0.056 0.000 1.085 238 L CA 1.246 56.054 54.840 -0.054 0.000 0.755 238 L CB -0.396 41.627 42.059 -0.060 0.000 0.904 238 L HN 0.146 nan 8.230 nan 0.000 0.435 239 R N -0.293 120.149 120.500 -0.096 0.000 2.070 239 R HA -0.142 4.198 4.340 0.000 0.000 0.233 239 R C 2.427 178.664 176.300 -0.105 0.000 1.137 239 R CA 1.069 57.103 56.100 -0.110 0.000 0.945 239 R CB -0.175 30.036 30.300 -0.148 0.000 0.845 239 R HN 0.102 nan 8.270 nan 0.000 0.430 240 K N 0.852 121.189 120.400 -0.105 0.000 2.044 240 K HA -0.177 4.144 4.320 0.000 0.000 0.210 240 K C 2.073 178.731 176.600 0.096 0.000 1.049 240 K CA 1.597 57.880 56.287 -0.007 0.000 0.927 240 K CB -0.122 32.376 32.500 -0.004 0.000 0.713 240 K HN 0.198 nan 8.250 nan 0.000 0.443 241 R N 0.349 120.877 120.500 0.046 0.000 2.075 241 R HA -0.068 4.272 4.340 0.000 0.000 0.232 241 R C 2.376 178.709 176.300 0.055 0.000 1.126 241 R CA 0.845 56.986 56.100 0.069 0.000 0.963 241 R CB -0.184 30.139 30.300 0.038 0.000 0.858 241 R HN -0.014 nan 8.270 nan 0.000 0.435 242 K N 1.326 121.730 120.400 0.007 0.000 2.057 242 K HA -0.115 4.205 4.320 0.000 0.000 0.207 242 K C 1.939 178.507 176.600 -0.053 0.000 1.049 242 K CA 1.446 57.725 56.287 -0.012 0.000 0.931 242 K CB -0.205 32.277 32.500 -0.029 0.000 0.714 242 K HN 0.167 nan 8.250 nan 0.000 0.440 243 M N -0.642 118.871 119.600 -0.145 0.000 2.159 243 M HA -0.205 4.275 4.480 0.000 0.000 0.263 243 M C 0.994 177.073 176.300 -0.368 0.000 1.063 243 M CA 1.730 56.832 55.300 -0.331 0.000 1.110 243 M CB 0.033 32.288 32.600 -0.574 0.000 1.374 243 M HN 0.082 nan 8.290 nan 0.000 0.411 244 Y N -0.922 119.409 120.300 0.052 0.000 2.444 244 Y HA 0.130 4.680 4.550 0.000 0.000 0.249 244 Y C 1.972 177.961 175.900 0.148 0.000 1.134 244 Y CA 0.224 58.408 58.100 0.139 0.000 1.261 244 Y CB -0.368 38.178 38.460 0.143 0.000 1.143 244 Y HN 0.324 nan 8.280 nan 0.000 0.523 245 E N 1.336 121.653 120.200 0.195 0.000 2.048 245 E HA -0.304 4.047 4.350 0.000 0.000 0.202 245 E C 1.629 178.297 176.600 0.113 0.000 1.021 245 E CA 2.240 58.715 56.400 0.125 0.000 0.825 245 E CB 0.036 29.780 29.700 0.075 0.000 0.756 245 E HN 0.573 nan 8.360 nan 0.000 0.454 246 E N -0.528 119.742 120.200 0.116 0.000 2.015 246 E HA -0.176 4.174 4.350 0.000 0.000 0.191 246 E C 1.957 178.637 176.600 0.134 0.000 0.991 246 E CA 1.025 57.486 56.400 0.102 0.000 0.802 246 E CB -0.339 29.416 29.700 0.092 0.000 0.759 246 E HN 0.292 nan 8.360 nan 0.000 0.447 247 F N 1.946 121.941 119.950 0.074 0.000 2.063 247 F HA -0.294 4.233 4.527 0.000 0.000 0.298 247 F C 1.968 177.829 175.800 0.103 0.000 1.105 247 F CA 1.627 59.686 58.000 0.098 0.000 1.215 247 F CB -0.499 38.589 39.000 0.147 0.000 0.972 247 F HN -0.050 nan 8.300 nan 0.000 0.483 248 L N 0.159 121.322 121.223 -0.101 0.000 2.042 248 L HA -0.258 4.082 4.340 0.000 0.000 0.210 248 L C 2.831 179.601 176.870 -0.166 0.000 1.076 248 L CA 1.667 56.375 54.840 -0.218 0.000 0.749 248 L CB -1.092 40.972 42.059 0.009 0.000 0.893 248 L HN 0.428 nan 8.230 nan 0.000 0.432 249 S N -0.054 115.605 115.700 -0.068 0.000 2.383 249 S HA -0.215 4.255 4.470 0.000 0.000 0.229 249 S C 1.590 176.152 174.600 -0.063 0.000 1.030 249 S CA 1.080 59.254 58.200 -0.043 0.000 1.002 249 S CB -0.323 62.873 63.200 -0.006 0.000 0.829 249 S HN 0.238 nan 8.310 nan 0.000 0.467 250 K N 1.279 121.625 120.400 -0.089 0.000 2.745 250 K HA 0.410 4.730 4.320 0.000 0.000 0.223 250 K C -1.005 175.520 176.600 -0.125 0.000 1.057 250 K CA -0.060 56.182 56.287 -0.075 0.000 1.217 250 K CB 0.426 32.908 32.500 -0.030 0.000 0.993 250 K HN 0.238 nan 8.250 nan 0.000 0.478 251 V N 1.557 121.379 119.914 -0.153 0.000 2.326 251 V HA 0.033 4.153 4.120 0.000 0.000 0.281 251 V C 1.132 177.218 176.094 -0.013 0.000 1.015 251 V CA -0.434 61.795 62.300 -0.119 0.000 0.823 251 V CB 0.949 32.646 31.823 -0.210 0.000 1.009 251 V HN 0.542 nan 8.190 nan 0.000 0.436 252 S N 6.545 122.267 115.700 0.036 0.000 2.265 252 S HA -0.386 4.084 4.470 0.000 0.000 0.368 252 S C 1.902 176.536 174.600 0.057 0.000 1.046 252 S CA 2.390 60.626 58.200 0.061 0.000 2.010 252 S CB -1.137 62.129 63.200 0.109 0.000 1.582 252 S HN 0.984 nan 8.310 nan 0.000 0.486 253 I N 0.412 121.043 120.570 0.103 0.000 2.229 253 I HA -0.175 3.995 4.170 0.000 0.000 0.250 253 I C 2.242 178.357 176.117 -0.003 0.000 1.096 253 I CA 2.008 63.338 61.300 0.050 0.000 1.358 253 I CB -0.849 37.173 38.000 0.037 0.000 1.047 253 I HN 0.352 nan 8.210 nan 0.000 0.422 254 L N 1.031 122.250 121.223 -0.007 0.000 2.622 254 L HA -0.006 4.334 4.340 0.000 0.000 0.233 254 L C 2.188 179.043 176.870 -0.025 0.000 1.156 254 L CA 0.576 55.397 54.840 -0.032 0.000 0.866 254 L CB -0.770 41.264 42.059 -0.042 0.000 0.980 254 L HN 0.390 nan 8.230 nan 0.000 0.448 255 E N 0.201 120.393 120.200 -0.012 0.000 2.285 255 E HA -0.098 4.253 4.350 0.000 0.000 0.194 255 E C 1.561 178.157 176.600 -0.006 0.000 0.997 255 E CA 1.074 57.469 56.400 -0.007 0.000 0.845 255 E CB 0.121 29.821 29.700 0.000 0.000 0.782 255 E HN 0.454 nan 8.360 nan 0.000 0.491 256 S N 0.606 116.299 115.700 -0.011 0.000 2.768 256 S HA 0.234 4.704 4.470 0.000 0.000 0.246 256 S C -0.018 174.574 174.600 -0.014 0.000 1.006 256 S CA -0.264 57.930 58.200 -0.010 0.000 1.075 256 S CB -0.098 63.094 63.200 -0.014 0.000 0.786 256 S HN -0.070 nan 8.310 nan 0.000 0.468 257 L N 2.477 123.692 121.223 -0.014 0.000 2.422 257 L HA 0.535 4.876 4.340 0.000 0.000 0.264 257 L C -0.527 176.344 176.870 0.003 0.000 0.984 257 L CA -0.512 54.320 54.840 -0.013 0.000 0.819 257 L CB 2.178 44.216 42.059 -0.035 0.000 1.330 257 L HN 0.315 nan 8.230 nan 0.000 0.410 258 D N 1.465 121.877 120.400 0.020 0.000 2.414 258 D HA 0.112 4.752 4.640 0.000 0.000 0.251 258 D C 0.862 177.192 176.300 0.049 0.000 1.252 258 D CA -0.331 53.690 54.000 0.035 0.000 0.999 258 D CB 0.693 41.518 40.800 0.042 0.000 1.093 258 D HN 0.455 nan 8.370 nan 0.000 0.515 259 K N -0.739 119.698 120.400 0.062 0.000 2.032 259 K HA -0.181 4.139 4.320 0.000 0.000 0.209 259 K C 1.945 178.606 176.600 0.101 0.000 1.048 259 K CA 1.194 57.521 56.287 0.067 0.000 0.927 259 K CB -0.366 32.176 32.500 0.070 0.000 0.712 259 K HN 0.631 nan 8.250 nan 0.000 0.441 260 W N 2.105 123.392 121.300 -0.022 0.000 2.358 260 W HA -0.144 4.516 4.660 0.000 0.000 0.303 260 W C 1.626 178.137 176.519 -0.014 0.000 1.208 260 W CA 1.750 59.088 57.345 -0.011 0.000 1.274 260 W CB 0.025 29.468 29.460 -0.028 0.000 1.138 260 W HN 0.199 nan 8.180 nan 0.000 0.515 261 E N -0.373 119.895 120.200 0.112 0.000 2.110 261 E HA -0.231 4.119 4.350 0.000 0.000 0.193 261 E C 2.191 178.680 176.600 -0.185 0.000 0.988 261 E CA 1.241 57.599 56.400 -0.069 0.000 0.804 261 E CB -0.261 29.458 29.700 0.031 0.000 0.745 261 E HN 0.280 nan 8.360 nan 0.000 0.458 262 R N 0.327 120.761 120.500 -0.110 0.000 2.092 262 R HA -0.070 4.270 4.340 0.000 0.000 0.231 262 R C 2.373 178.591 176.300 -0.137 0.000 1.119 262 R CA 0.794 56.835 56.100 -0.098 0.000 0.970 262 R CB -0.148 30.126 30.300 -0.043 0.000 0.864 262 R HN 0.195 nan 8.270 nan 0.000 0.440 263 L N -0.397 120.706 121.223 -0.200 0.000 2.131 263 L HA -0.163 4.177 4.340 0.000 0.000 0.210 263 L C 2.205 178.900 176.870 -0.291 0.000 1.092 263 L CA 1.250 55.965 54.840 -0.209 0.000 0.759 263 L CB -0.637 41.276 42.059 -0.242 0.000 0.903 263 L HN 0.199 nan 8.230 nan 0.000 0.435 264 T N -0.388 113.878 114.554 -0.479 0.000 2.833 264 T HA -0.123 4.227 4.350 0.000 0.000 0.269 264 T C 1.990 176.550 174.700 -0.233 0.000 1.054 264 T CA 1.084 62.912 62.100 -0.453 0.000 1.135 264 T CB -0.028 68.464 68.868 -0.626 0.000 0.869 264 T HN 0.078 nan 8.240 nan 0.000 0.466 265 V N 1.391 121.194 119.914 -0.183 0.000 2.379 265 V HA -0.078 4.042 4.120 0.000 0.000 0.245 265 V C 2.815 178.849 176.094 -0.100 0.000 1.044 265 V CA 1.456 63.687 62.300 -0.115 0.000 1.036 265 V CB -1.135 30.638 31.823 -0.083 0.000 0.664 265 V HN 0.488 nan 8.190 nan 0.000 0.453 266 A N 0.399 123.170 122.820 -0.081 0.000 1.865 266 A HA -0.297 4.024 4.320 0.000 0.000 0.217 266 A C 1.967 179.521 177.584 -0.050 0.000 1.191 266 A CA 2.258 54.270 52.037 -0.042 0.000 0.623 266 A CB -0.851 18.188 19.000 0.064 0.000 0.826 266 A HN 0.524 nan 8.150 nan 0.000 0.444 267 D N 0.119 120.485 120.400 -0.056 0.000 2.154 267 D HA -0.168 4.472 4.640 0.000 0.000 0.190 267 D C 2.044 178.327 176.300 -0.028 0.000 1.003 267 D CA 2.007 55.985 54.000 -0.037 0.000 0.849 267 D CB -0.546 40.213 40.800 -0.067 0.000 0.942 267 D HN 0.474 nan 8.370 nan 0.000 0.446 268 A N 0.211 122.997 122.820 -0.055 0.000 2.168 268 A HA 0.032 4.352 4.320 0.000 0.000 0.215 268 A C 1.108 178.660 177.584 -0.053 0.000 1.152 268 A CA 0.093 52.104 52.037 -0.044 0.000 0.716 268 A CB -0.436 18.538 19.000 -0.044 0.000 0.794 268 A HN 0.191 nan 8.150 nan 0.000 0.465 269 L N 0.671 121.835 121.223 -0.099 0.000 2.453 269 L HA 0.143 4.483 4.340 0.000 0.000 0.272 269 L C 0.512 177.327 176.870 -0.091 0.000 1.182 269 L CA 0.008 54.758 54.840 -0.149 0.000 0.858 269 L CB 0.527 42.363 42.059 -0.371 0.000 1.120 269 L HN 0.396 nan 8.230 nan 0.000 0.474 270 E N 5.637 125.791 120.200 -0.078 0.000 2.114 270 E HA 0.365 4.715 4.350 0.000 0.000 0.266 270 E C -2.476 174.109 176.600 -0.026 0.000 0.896 270 E CA -2.053 54.326 56.400 -0.035 0.000 0.750 270 E CB 1.646 31.321 29.700 -0.041 0.000 1.121 270 E HN 0.266 nan 8.360 nan 0.000 0.413 271 P HA 0.074 nan 4.420 nan 0.000 0.271 271 P C -1.255 176.039 177.300 -0.011 0.000 1.218 271 P CA -0.259 62.857 63.100 0.028 0.000 0.780 271 P CB 1.141 32.883 31.700 0.071 0.000 0.901 272 V N 2.240 122.132 119.914 -0.036 0.000 3.225 272 V HA 0.499 4.619 4.120 0.000 0.000 0.293 272 V C -1.775 174.144 176.094 -0.292 0.000 1.405 272 V CA -0.486 61.716 62.300 -0.164 0.000 1.038 272 V CB 2.207 33.974 31.823 -0.093 0.000 1.123 272 V HN 0.718 nan 8.190 nan 0.000 0.447 273 Q N 3.219 122.667 119.800 -0.587 0.000 2.553 273 Q HA 0.742 5.082 4.340 0.000 0.000 0.293 273 Q C -2.107 173.349 176.000 -0.906 0.000 1.038 273 Q CA -0.732 54.767 55.803 -0.506 0.000 0.777 273 Q CB 2.834 31.454 28.738 -0.197 0.000 1.487 273 Q HN 0.543 nan 8.270 nan 0.000 0.426 274 F N -0.459 119.505 119.950 0.023 0.000 2.626 274 F HA 0.474 5.001 4.527 0.000 0.000 0.311 274 F C -0.098 175.702 175.800 -0.000 0.000 1.088 274 F CA -1.014 56.991 58.000 0.009 0.000 0.949 274 F CB 2.018 41.015 39.000 -0.005 0.000 1.322 274 F HN 0.384 nan 8.300 nan 0.000 0.461 275 E N 0.455 120.764 120.200 0.181 0.000 2.250 275 E HA 0.156 4.507 4.350 0.000 0.000 0.269 275 E C -1.092 175.557 176.600 0.082 0.000 1.018 275 E CA -0.723 55.734 56.400 0.095 0.000 0.873 275 E CB 1.183 30.920 29.700 0.062 0.000 1.134 275 E HN 0.538 nan 8.360 nan 0.000 0.403 276 D N -0.302 120.125 120.400 0.045 0.000 2.525 276 D HA 0.100 4.740 4.640 0.000 0.000 0.235 276 D C 1.051 177.358 176.300 0.011 0.000 1.137 276 D CA 1.805 55.817 54.000 0.020 0.000 0.868 276 D CB 0.268 41.074 40.800 0.010 0.000 1.180 276 D HN 0.566 nan 8.370 nan 0.000 0.465 277 G N 2.758 111.551 108.800 -0.012 0.000 2.184 277 G HA2 -0.340 3.621 3.960 0.000 0.000 0.264 277 G HA3 -0.340 3.621 3.960 0.000 0.000 0.264 277 G C 0.383 175.269 174.900 -0.023 0.000 0.975 277 G CA 0.473 45.560 45.100 -0.020 0.000 0.642 277 G HN 0.695 nan 8.290 nan 0.000 0.536 278 Q N 0.717 120.511 119.800 -0.010 0.000 2.296 278 Q HA 0.416 4.756 4.340 0.000 0.000 0.262 278 Q C 0.080 176.015 176.000 -0.108 0.000 0.981 278 Q CA -0.192 55.608 55.803 -0.005 0.000 0.905 278 Q CB 0.292 29.087 28.738 0.095 0.000 1.186 278 Q HN 0.407 nan 8.270 nan 0.000 0.399 279 K N 4.428 124.766 120.400 -0.103 0.000 2.292 279 K HA 0.081 4.402 4.320 0.000 0.000 0.290 279 K C 0.357 176.800 176.600 -0.262 0.000 1.083 279 K CA -0.215 55.968 56.287 -0.173 0.000 0.918 279 K CB 0.584 33.032 32.500 -0.088 0.000 1.089 279 K HN 0.555 nan 8.250 nan 0.000 0.473 280 I N 1.929 122.207 120.570 -0.487 0.000 2.233 280 I HA -0.144 4.026 4.170 0.000 0.000 0.243 280 I C 0.562 176.464 176.117 -0.359 0.000 1.093 280 I CA 0.937 61.819 61.300 -0.697 0.000 1.380 280 I CB 0.121 37.494 38.000 -1.045 0.000 1.067 280 I HN 0.234 nan 8.210 nan 0.000 0.413 281 V N 1.095 120.841 119.914 -0.279 0.000 2.623 281 V HA 0.363 4.483 4.120 0.000 0.000 0.304 281 V C -0.760 175.252 176.094 -0.138 0.000 1.054 281 V CA -0.779 61.447 62.300 -0.124 0.000 0.882 281 V CB 2.335 34.143 31.823 -0.026 0.000 1.002 281 V HN -0.199 nan 8.190 nan 0.000 0.424 282 V N 4.455 124.330 119.914 -0.066 0.000 2.394 282 V HA 0.351 4.471 4.120 0.000 0.000 0.282 282 V C 0.381 176.458 176.094 -0.028 0.000 1.031 282 V CA -0.531 61.738 62.300 -0.053 0.000 0.881 282 V CB 1.516 33.360 31.823 0.035 0.000 0.982 282 V HN 0.993 nan 8.190 nan 0.000 0.451 283 Q N 3.443 123.182 119.800 -0.101 0.000 2.368 283 Q HA 0.222 4.563 4.340 0.000 0.000 0.331 283 Q C 0.656 176.697 176.000 0.069 0.000 1.086 283 Q CA 1.181 56.951 55.803 -0.056 0.000 1.031 283 Q CB 0.174 28.821 28.738 -0.151 0.000 1.125 283 Q HN 1.325 nan 8.270 nan 0.000 0.389 284 G N 3.462 112.293 108.800 0.051 0.000 2.815 284 G HA2 -0.208 3.752 3.960 0.000 0.000 0.234 284 G HA3 -0.208 3.752 3.960 0.000 0.000 0.234 284 G C -0.748 174.190 174.900 0.063 0.000 0.971 284 G CA 0.316 45.457 45.100 0.068 0.000 1.124 284 G HN 0.714 nan 8.290 nan 0.000 0.435 285 E N 1.294 121.524 120.200 0.050 0.000 2.357 285 E HA 0.170 4.520 4.350 0.000 0.000 0.275 285 E C -3.073 173.555 176.600 0.047 0.000 1.208 285 E CA -1.476 54.953 56.400 0.049 0.000 0.929 285 E CB 1.293 31.023 29.700 0.051 0.000 1.283 285 E HN 0.238 nan 8.360 nan 0.000 0.411 286 P HA 0.150 nan 4.420 nan 0.000 0.264 286 P C -0.780 176.552 177.300 0.053 0.000 1.229 286 P CA 0.184 63.312 63.100 0.047 0.000 0.780 286 P CB 0.367 32.094 31.700 0.045 0.000 0.808 287 G N 2.428 111.258 108.800 0.051 0.000 2.468 287 G HA2 0.465 4.425 3.960 0.000 0.000 0.315 287 G HA3 0.465 4.425 3.960 0.000 0.000 0.315 287 G C -0.573 174.351 174.900 0.040 0.000 1.203 287 G CA -0.525 44.609 45.100 0.057 0.000 0.962 287 G HN 0.494 nan 8.290 nan 0.000 0.476 288 D N 0.444 120.869 120.400 0.041 0.000 2.940 288 D HA 0.184 4.825 4.640 0.000 0.000 0.366 288 D C -0.149 176.144 176.300 -0.011 0.000 1.446 288 D CA -0.333 53.675 54.000 0.014 0.000 0.780 288 D CB 0.472 41.289 40.800 0.028 0.000 1.206 288 D HN 0.349 nan 8.370 nan 0.000 0.454 289 E N 0.294 120.483 120.200 -0.019 0.000 2.291 289 E HA 0.282 4.632 4.350 0.000 0.000 0.276 289 E C -1.657 174.842 176.600 -0.167 0.000 0.896 289 E CA -0.934 55.392 56.400 -0.124 0.000 0.774 289 E CB 2.095 31.729 29.700 -0.111 0.000 1.227 289 E HN 0.160 nan 8.360 nan 0.000 0.413 290 F N 3.354 123.001 119.950 -0.505 0.000 2.421 290 F HA 0.592 5.119 4.527 0.000 0.000 0.337 290 F C -1.368 174.064 175.800 -0.614 0.000 1.105 290 F CA -0.511 57.215 58.000 -0.456 0.000 1.049 290 F CB 0.546 39.267 39.000 -0.465 0.000 1.139 290 F HN 0.320 nan 8.300 nan 0.000 0.479 291 F N 5.466 124.756 119.950 -1.101 0.000 2.593 291 F HA 0.706 5.233 4.527 0.000 0.000 0.320 291 F C -0.673 174.486 175.800 -1.068 0.000 1.060 291 F CA -1.066 56.322 58.000 -1.020 0.000 0.940 291 F CB 1.850 40.072 39.000 -1.296 0.000 1.268 291 F HN 0.175 nan 8.300 nan 0.000 0.475 292 I N 2.706 123.101 120.570 -0.292 0.000 2.607 292 I HA 0.373 4.543 4.170 0.000 0.000 0.290 292 I C -1.028 175.180 176.117 0.152 0.000 1.129 292 I CA -0.600 60.691 61.300 -0.015 0.000 1.042 292 I CB 2.362 40.454 38.000 0.154 0.000 1.242 292 I HN 0.386 nan 8.210 nan 0.000 0.421 293 I N 5.648 126.362 120.570 0.240 0.000 2.371 293 I HA 0.085 4.255 4.170 0.000 0.000 0.290 293 I C 0.503 176.725 176.117 0.174 0.000 1.028 293 I CA -0.229 61.206 61.300 0.227 0.000 1.345 293 I CB 1.176 39.316 38.000 0.232 0.000 1.407 293 I HN 0.534 nan 8.210 nan 0.000 0.501 294 L N 5.590 126.825 121.223 0.020 0.000 2.115 294 L HA 0.180 4.521 4.340 0.000 0.000 0.200 294 L C 0.563 177.397 176.870 -0.060 0.000 1.094 294 L CA 1.476 56.197 54.840 -0.199 0.000 0.769 294 L CB -0.332 41.599 42.059 -0.214 0.000 0.931 294 L HN 0.544 nan 8.230 nan 0.000 0.455 295 E N -1.904 118.291 120.200 -0.008 0.000 2.317 295 E HA 0.553 4.903 4.350 0.000 0.000 0.270 295 E C -0.522 176.102 176.600 0.041 0.000 0.885 295 E CA -0.203 56.206 56.400 0.014 0.000 0.760 295 E CB 2.030 31.726 29.700 -0.006 0.000 1.227 295 E HN 0.239 nan 8.360 nan 0.000 0.434 296 G N 0.887 109.709 108.800 0.037 0.000 2.603 296 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 296 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 296 G C -0.691 174.225 174.900 0.028 0.000 1.286 296 G CA -0.658 44.462 45.100 0.034 0.000 0.871 296 G HN 0.414 nan 8.290 nan 0.000 0.568 297 S N -0.792 114.911 115.700 0.005 0.000 2.621 297 S HA 0.977 5.447 4.470 0.000 0.000 0.302 297 S C 0.314 174.876 174.600 -0.063 0.000 1.093 297 S CA 0.319 58.504 58.200 -0.025 0.000 1.017 297 S CB 1.677 64.858 63.200 -0.031 0.000 1.077 297 S HN 2.106 nan 8.310 nan 0.000 0.517 298 A N 0.864 123.613 122.820 -0.119 0.000 2.520 298 A HA 0.835 5.155 4.320 0.000 0.000 0.298 298 A C -1.050 176.391 177.584 -0.238 0.000 1.051 298 A CA -0.650 51.258 52.037 -0.215 0.000 0.690 298 A CB 1.278 20.072 19.000 -0.342 0.000 1.281 298 A HN 1.003 nan 8.150 nan 0.000 0.402 299 A N 1.123 123.791 122.820 -0.253 0.000 2.304 299 A HA 0.650 4.970 4.320 0.000 0.000 0.323 299 A C -0.460 176.939 177.584 -0.308 0.000 1.195 299 A CA -0.434 51.464 52.037 -0.233 0.000 0.826 299 A CB 0.659 19.557 19.000 -0.171 0.000 1.184 299 A HN 1.319 nan 8.150 nan 0.000 0.496 300 V N 4.060 123.794 119.914 -0.299 0.000 2.406 300 V HA 0.331 4.451 4.120 0.000 0.000 0.272 300 V C -0.068 175.842 176.094 -0.307 0.000 1.043 300 V CA -0.068 62.023 62.300 -0.348 0.000 0.915 300 V CB 0.469 32.085 31.823 -0.346 0.000 0.988 300 V HN 0.704 nan 8.190 nan 0.000 0.466 301 L N 5.236 126.238 121.223 -0.368 0.000 2.329 301 L HA 0.642 4.982 4.340 0.000 0.000 0.279 301 L C -0.264 176.340 176.870 -0.444 0.000 1.014 301 L CA -0.447 54.167 54.840 -0.376 0.000 0.814 301 L CB 1.830 43.604 42.059 -0.475 0.000 1.257 301 L HN 0.591 nan 8.230 nan 0.000 0.424 302 Q N 2.281 121.935 119.800 -0.243 0.000 2.323 302 Q HA 0.375 4.715 4.340 0.000 0.000 0.271 302 Q C -1.026 175.098 176.000 0.207 0.000 1.048 302 Q CA -0.824 54.923 55.803 -0.094 0.000 0.792 302 Q CB 3.446 32.110 28.738 -0.125 0.000 1.280 302 Q HN 0.432 nan 8.270 nan 0.000 0.441 303 R N 1.588 122.285 120.500 0.328 0.000 2.196 303 R HA 0.329 4.670 4.340 0.000 0.000 0.340 303 R C 1.226 177.692 176.300 0.276 0.000 1.043 303 R CA 0.452 56.810 56.100 0.429 0.000 0.883 303 R CB 0.420 31.035 30.300 0.525 0.000 1.078 303 R HN 0.815 nan 8.270 nan 0.000 0.462 304 R N 3.083 123.683 120.500 0.167 0.000 2.136 304 R HA -0.158 4.182 4.340 0.000 0.000 0.242 304 R C 1.108 177.411 176.300 0.005 0.000 1.131 304 R CA 2.343 58.419 56.100 -0.040 0.000 0.937 304 R CB -1.618 28.536 30.300 -0.242 0.000 0.863 304 R HN 0.856 nan 8.270 nan 0.000 0.435 305 S N -2.589 113.117 115.700 0.010 0.000 2.562 305 S HA 0.627 5.097 4.470 0.000 0.000 0.274 305 S C 0.648 175.255 174.600 0.013 0.000 1.160 305 S CA 0.676 58.883 58.200 0.013 0.000 0.933 305 S CB 0.758 63.947 63.200 -0.018 0.000 1.100 305 S HN 1.756 nan 8.310 nan 0.000 0.468 306 E N 0.855 121.068 120.200 0.022 0.000 3.425 306 E HA -0.309 4.041 4.350 0.000 0.000 0.407 306 E C 0.965 177.561 176.600 -0.007 0.000 1.572 306 E CA 2.678 59.083 56.400 0.008 0.000 1.556 306 E CB -1.864 27.834 29.700 -0.003 0.000 1.586 306 E HN 2.520 nan 8.360 nan 0.000 0.451 307 N N 1.424 120.108 118.700 -0.027 0.000 3.259 307 N HA 0.521 5.261 4.740 0.000 0.000 0.308 307 N C 1.273 176.756 175.510 -0.045 0.000 1.334 307 N CA 1.841 54.860 53.050 -0.052 0.000 1.202 307 N CB -0.937 37.519 38.487 -0.053 0.000 1.485 307 N HN 1.254 nan 8.380 nan 0.000 0.549 308 E N -0.197 119.988 120.200 -0.026 0.000 2.002 308 E HA 0.468 4.818 4.350 0.000 0.000 0.196 308 E C 0.807 177.397 176.600 -0.017 0.000 0.974 308 E CA 1.569 57.958 56.400 -0.018 0.000 0.853 308 E CB -0.655 29.043 29.700 -0.004 0.000 0.808 308 E HN 1.636 nan 8.360 nan 0.000 0.492 309 E N -1.433 118.780 120.200 0.021 0.000 3.786 309 E HA 0.423 4.773 4.350 0.000 0.000 0.367 309 E C -0.758 175.951 176.600 0.182 0.000 1.072 309 E CA -0.284 56.134 56.400 0.029 0.000 0.852 309 E CB -1.162 28.549 29.700 0.018 0.000 1.231 309 E HN 0.594 nan 8.360 nan 0.000 0.510 310 F N 1.752 121.706 119.950 0.005 0.000 2.506 310 F HA 0.270 4.797 4.527 0.000 0.000 0.387 310 F C 1.041 176.847 175.800 0.010 0.000 1.053 310 F CA 0.027 58.032 58.000 0.007 0.000 1.083 310 F CB 0.595 39.587 39.000 -0.014 0.000 1.010 310 F HN 0.496 nan 8.300 nan 0.000 0.551 311 V N 5.459 125.491 119.914 0.196 0.000 2.715 311 V HA 0.262 4.382 4.120 0.000 0.000 0.310 311 V C 0.227 176.345 176.094 0.039 0.000 1.054 311 V CA -0.762 61.604 62.300 0.111 0.000 0.928 311 V CB 1.775 33.678 31.823 0.132 0.000 1.007 311 V HN 0.571 nan 8.190 nan 0.000 0.437 312 E N 2.435 122.638 120.200 0.006 0.000 2.485 312 E HA 0.084 4.434 4.350 0.000 0.000 0.266 312 E C -0.015 176.557 176.600 -0.047 0.000 1.137 312 E CA 0.744 57.117 56.400 -0.045 0.000 1.010 312 E CB 1.369 31.049 29.700 -0.034 0.000 0.986 312 E HN 0.603 nan 8.360 nan 0.000 0.460 313 V N -0.403 119.446 119.914 -0.108 0.000 3.079 313 V HA 0.220 4.340 4.120 0.000 0.000 0.232 313 V C 0.369 176.379 176.094 -0.140 0.000 1.594 313 V CA 0.416 62.630 62.300 -0.144 0.000 1.153 313 V CB 1.035 32.695 31.823 -0.271 0.000 1.049 313 V HN 0.696 nan 8.190 nan 0.000 0.448 314 G N 0.120 108.827 108.800 -0.155 0.000 2.646 314 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 314 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 314 G C -1.871 172.945 174.900 -0.140 0.000 1.445 314 G CA -0.580 44.440 45.100 -0.133 0.000 0.814 314 G HN -0.039 nan 8.290 nan 0.000 0.495 315 R N -0.516 119.919 120.500 -0.107 0.000 2.720 315 R HA 0.761 5.101 4.340 0.000 0.000 0.272 315 R C -0.829 175.410 176.300 -0.102 0.000 0.991 315 R CA -0.720 55.317 56.100 -0.104 0.000 1.010 315 R CB 1.809 32.069 30.300 -0.067 0.000 1.141 315 R HN 0.436 nan 8.270 nan 0.000 0.494 316 L N -0.229 120.929 121.223 -0.107 0.000 2.409 316 L HA 0.742 5.082 4.340 0.000 0.000 0.262 316 L C 0.285 177.137 176.870 -0.031 0.000 0.992 316 L CA -0.764 54.030 54.840 -0.077 0.000 0.817 316 L CB 2.655 44.632 42.059 -0.137 0.000 1.350 316 L HN 0.785 nan 8.230 nan 0.000 0.411 317 G N 0.830 109.641 108.800 0.018 0.000 2.782 317 G HA2 0.576 4.536 3.960 0.000 0.000 0.304 317 G HA3 0.576 4.536 3.960 0.000 0.000 0.304 317 G C -3.122 171.836 174.900 0.096 0.000 1.315 317 G CA -1.260 43.867 45.100 0.045 0.000 0.791 317 G HN 0.246 nan 8.290 nan 0.000 0.519 318 P HA 0.136 nan 4.420 nan 0.000 0.261 318 P C 0.585 178.023 177.300 0.230 0.000 1.173 318 P CA 1.821 65.022 63.100 0.167 0.000 0.760 318 P CB 1.291 33.071 31.700 0.133 0.000 0.783 319 S N 0.568 116.500 115.700 0.387 0.000 2.427 319 S HA -0.142 4.328 4.470 0.000 0.000 0.253 319 S C 0.381 175.106 174.600 0.208 0.000 1.246 319 S CA 1.140 59.541 58.200 0.336 0.000 1.421 319 S CB -1.545 61.768 63.200 0.189 0.000 1.769 319 S HN 0.536 nan 8.310 nan 0.000 0.620 320 D N 0.634 121.137 120.400 0.172 0.000 2.354 320 D HA 0.569 5.209 4.640 0.000 0.000 0.247 320 D C 0.228 176.621 176.300 0.155 0.000 1.138 320 D CA 0.558 54.605 54.000 0.079 0.000 0.958 320 D CB 0.738 41.554 40.800 0.027 0.000 1.144 320 D HN 0.579 nan 8.370 nan 0.000 0.458 321 Y N -0.927 119.470 120.300 0.162 0.000 2.633 321 Y HA 0.728 5.278 4.550 0.000 0.000 0.339 321 Y C -0.890 175.113 175.900 0.172 0.000 1.045 321 Y CA -1.569 56.532 58.100 0.003 0.000 1.098 321 Y CB 1.104 39.514 38.460 -0.084 0.000 1.296 321 Y HN 0.349 nan 8.280 nan 0.000 0.494 322 F N -2.439 117.585 119.950 0.122 0.000 2.744 322 F HA 0.689 5.216 4.527 0.000 0.000 0.311 322 F C 0.201 176.085 175.800 0.140 0.000 1.144 322 F CA -1.029 57.048 58.000 0.127 0.000 0.938 322 F CB 1.591 40.554 39.000 -0.062 0.000 1.292 322 F HN 1.143 nan 8.300 nan 0.000 0.444 323 G N 0.773 109.794 108.800 0.367 0.000 2.179 323 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 323 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 323 G C 0.800 175.813 174.900 0.189 0.000 0.990 323 G CA 0.333 45.588 45.100 0.258 0.000 0.646 323 G HN 1.170 nan 8.290 nan 0.000 0.517 324 E N 1.120 121.507 120.200 0.311 0.000 2.208 324 E HA 0.032 4.382 4.350 0.000 0.000 0.193 324 E C 2.409 179.060 176.600 0.085 0.000 0.988 324 E CA 0.974 57.444 56.400 0.117 0.000 0.828 324 E CB -0.336 29.534 29.700 0.283 0.000 0.763 324 E HN 0.584 nan 8.360 nan 0.000 0.478 325 I N 1.820 122.490 120.570 0.166 0.000 2.163 325 I HA -0.271 3.900 4.170 0.000 0.000 0.243 325 I C 2.722 178.887 176.117 0.079 0.000 1.085 325 I CA 1.451 62.833 61.300 0.136 0.000 1.347 325 I CB -0.430 37.650 38.000 0.134 0.000 1.044 325 I HN 0.159 nan 8.210 nan 0.000 0.408 326 A N 0.755 123.608 122.820 0.056 0.000 1.940 326 A HA -0.167 4.153 4.320 0.000 0.000 0.219 326 A C 2.261 179.860 177.584 0.025 0.000 1.176 326 A CA 1.490 53.551 52.037 0.039 0.000 0.631 326 A CB -0.736 18.287 19.000 0.039 0.000 0.814 326 A HN 0.399 nan 8.150 nan 0.000 0.446 327 L N -1.127 120.082 121.223 -0.022 0.000 2.023 327 L HA -0.074 4.266 4.340 0.000 0.000 0.205 327 L C 2.436 179.366 176.870 0.100 0.000 1.073 327 L CA 0.931 55.763 54.840 -0.013 0.000 0.745 327 L CB -0.591 41.309 42.059 -0.264 0.000 0.900 327 L HN 0.296 nan 8.230 nan 0.000 0.435 328 L N -0.942 120.360 121.223 0.131 0.000 2.275 328 L HA -0.130 4.210 4.340 0.000 0.000 0.215 328 L C 1.888 178.816 176.870 0.097 0.000 1.119 328 L CA 1.230 56.161 54.840 0.152 0.000 0.790 328 L CB -0.067 42.090 42.059 0.165 0.000 0.919 328 L HN 0.373 nan 8.230 nan 0.000 0.443 329 M N -1.775 117.874 119.600 0.082 0.000 2.327 329 M HA 0.186 4.666 4.480 0.000 0.000 0.365 329 M C -0.535 175.799 176.300 0.056 0.000 0.992 329 M CA -0.206 55.134 55.300 0.066 0.000 0.985 329 M CB 0.855 33.495 32.600 0.068 0.000 1.673 329 M HN 0.048 nan 8.290 nan 0.000 0.586 330 N N 4.369 123.102 118.700 0.055 0.000 2.536 330 N HA -0.178 4.562 4.740 0.000 0.000 0.299 330 N C -0.941 174.596 175.510 0.044 0.000 1.309 330 N CA 1.159 54.237 53.050 0.047 0.000 0.696 330 N CB -0.528 37.986 38.487 0.045 0.000 0.965 330 N HN 0.621 nan 8.380 nan 0.000 0.530 331 R N -1.547 118.979 120.500 0.043 0.000 2.833 331 R HA 0.385 4.725 4.340 0.000 0.000 0.259 331 R C -3.373 172.952 176.300 0.042 0.000 1.047 331 R CA -1.352 54.774 56.100 0.042 0.000 0.916 331 R CB 0.288 30.614 30.300 0.044 0.000 1.259 331 R HN -0.060 nan 8.270 nan 0.000 0.482 332 P HA -0.082 nan 4.420 nan 0.000 0.269 332 P C -0.545 176.778 177.300 0.037 0.000 1.200 332 P CA -0.149 62.976 63.100 0.041 0.000 0.779 332 P CB 0.468 32.194 31.700 0.042 0.000 0.841 333 R N 1.474 121.993 120.500 0.033 0.000 2.640 333 R HA 0.092 4.432 4.340 0.000 0.000 0.270 333 R C 0.977 177.276 176.300 -0.003 0.000 1.024 333 R CA 0.303 56.413 56.100 0.017 0.000 1.085 333 R CB -0.539 29.765 30.300 0.007 0.000 0.963 333 R HN 0.524 nan 8.270 nan 0.000 0.426 334 A N 0.846 123.650 122.820 -0.026 0.000 2.307 334 A HA 0.441 4.761 4.320 0.000 0.000 0.218 334 A C 0.335 177.850 177.584 -0.116 0.000 1.228 334 A CA 0.802 52.810 52.037 -0.047 0.000 0.857 334 A CB 0.174 19.148 19.000 -0.043 0.000 0.897 334 A HN 0.763 nan 8.150 nan 0.000 0.495 335 A N -2.112 120.617 122.820 -0.152 0.000 2.544 335 A HA 0.604 4.925 4.320 0.000 0.000 0.291 335 A C -0.589 176.820 177.584 -0.291 0.000 1.055 335 A CA -0.370 51.515 52.037 -0.253 0.000 0.651 335 A CB 0.012 18.826 19.000 -0.310 0.000 1.296 335 A HN 0.127 nan 8.150 nan 0.000 0.431 336 T N 0.976 115.276 114.554 -0.424 0.000 2.824 336 T HA 0.586 4.936 4.350 0.000 0.000 0.280 336 T C -0.610 173.832 174.700 -0.429 0.000 0.995 336 T CA -0.346 61.501 62.100 -0.422 0.000 1.009 336 T CB 1.238 69.749 68.868 -0.596 0.000 0.955 336 T HN 0.855 nan 8.240 nan 0.000 0.452 337 V N 3.838 123.490 119.914 -0.437 0.000 2.384 337 V HA 0.505 4.625 4.120 0.000 0.000 0.287 337 V C -0.233 175.573 176.094 -0.480 0.000 1.020 337 V CA -0.776 61.177 62.300 -0.578 0.000 0.850 337 V CB 1.435 32.666 31.823 -0.987 0.000 0.987 337 V HN 0.702 nan 8.190 nan 0.000 0.436 338 V N 3.442 123.121 119.914 -0.392 0.000 2.555 338 V HA 0.706 4.826 4.120 0.000 0.000 0.302 338 V C 0.576 176.519 176.094 -0.252 0.000 1.038 338 V CA -0.815 61.314 62.300 -0.284 0.000 0.887 338 V CB 1.903 33.610 31.823 -0.194 0.000 0.991 338 V HN 0.978 nan 8.190 nan 0.000 0.434 339 A N 3.798 126.497 122.820 -0.201 0.000 2.484 339 A HA 0.574 4.894 4.320 0.000 0.000 0.268 339 A C 0.882 178.421 177.584 -0.075 0.000 1.114 339 A CA 0.173 52.140 52.037 -0.117 0.000 0.780 339 A CB -0.128 18.858 19.000 -0.025 0.000 1.061 339 A HN 1.258 nan 8.150 nan 0.000 0.505 340 R N 2.643 123.100 120.500 -0.072 0.000 3.235 340 R HA 0.546 4.886 4.340 0.000 0.000 0.232 340 R C 0.989 177.275 176.300 -0.023 0.000 1.475 340 R CA 0.796 56.866 56.100 -0.051 0.000 1.405 340 R CB -1.010 29.254 30.300 -0.060 0.000 1.266 340 R HN 2.851 nan 8.270 nan 0.000 0.650 341 G N 1.745 110.539 108.800 -0.010 0.000 2.526 341 G HA2 -0.112 3.848 3.960 0.000 0.000 0.250 341 G HA3 -0.112 3.848 3.960 0.000 0.000 0.250 341 G C -2.822 172.092 174.900 0.024 0.000 1.289 341 G CA -0.390 44.713 45.100 0.005 0.000 0.947 341 G HN 0.655 nan 8.290 nan 0.000 0.517 342 P HA 0.465 nan 4.420 nan 0.000 0.271 342 P C -0.719 176.620 177.300 0.064 0.000 1.220 342 P CA 0.087 63.215 63.100 0.047 0.000 0.768 342 P CB 1.484 33.200 31.700 0.027 0.000 0.848 343 L N 4.231 125.524 121.223 0.118 0.000 2.376 343 L HA 0.430 4.771 4.340 0.000 0.000 0.275 343 L C -0.324 176.657 176.870 0.184 0.000 0.987 343 L CA -0.393 54.542 54.840 0.157 0.000 0.828 343 L CB 1.664 43.843 42.059 0.199 0.000 1.249 343 L HN 0.198 nan 8.230 nan 0.000 0.409 344 K N 4.966 125.436 120.400 0.117 0.000 2.293 344 K HA 0.623 4.943 4.320 0.000 0.000 0.267 344 K C -1.137 175.534 176.600 0.118 0.000 1.010 344 K CA -0.550 55.783 56.287 0.077 0.000 0.875 344 K CB 1.188 33.697 32.500 0.015 0.000 1.106 344 K HN 0.592 nan 8.250 nan 0.000 0.450 345 C N 1.395 120.797 119.300 0.170 0.000 2.871 345 C HA 0.685 5.145 4.460 0.000 0.000 0.351 345 C C -0.275 174.791 174.990 0.126 0.000 1.338 345 C CA -0.894 58.247 59.018 0.205 0.000 1.686 345 C CB 1.450 29.438 27.740 0.413 0.000 2.135 345 C HN 0.629 nan 8.230 nan 0.000 0.476 346 V N -0.078 119.888 119.914 0.087 0.000 2.680 346 V HA 0.737 4.857 4.120 0.000 0.000 0.309 346 V C -0.756 175.298 176.094 -0.066 0.000 1.052 346 V CA -0.607 61.685 62.300 -0.013 0.000 0.908 346 V CB 1.445 33.214 31.823 -0.090 0.000 1.001 346 V HN 0.954 nan 8.190 nan 0.000 0.431 347 K N 2.367 122.681 120.400 -0.142 0.000 2.340 347 K HA 0.882 5.202 4.320 0.000 0.000 0.244 347 K C -2.135 174.339 176.600 -0.210 0.000 0.973 347 K CA -0.973 55.102 56.287 -0.353 0.000 0.828 347 K CB 2.257 34.513 32.500 -0.406 0.000 1.226 347 K HN 0.643 nan 8.250 nan 0.000 0.437 348 L N 2.784 123.878 121.223 -0.215 0.000 2.493 348 L HA 0.275 4.615 4.340 0.000 0.000 0.265 348 L C -1.308 175.530 176.870 -0.052 0.000 0.954 348 L CA -0.446 54.374 54.840 -0.033 0.000 0.844 348 L CB 1.780 43.934 42.059 0.160 0.000 1.302 348 L HN 0.855 nan 8.230 nan 0.000 0.405 349 D N 1.853 122.241 120.400 -0.020 0.000 2.423 349 D HA 0.212 4.852 4.640 0.000 0.000 0.255 349 D C 1.095 177.431 176.300 0.060 0.000 1.174 349 D CA -0.527 53.467 54.000 -0.009 0.000 1.008 349 D CB 0.811 41.609 40.800 -0.002 0.000 1.101 349 D HN 0.458 nan 8.370 nan 0.000 0.516 350 R N 0.313 120.846 120.500 0.055 0.000 2.136 350 R HA -0.161 4.179 4.340 0.000 0.000 0.242 350 R C -0.992 175.383 176.300 0.126 0.000 1.131 350 R CA 2.336 58.500 56.100 0.108 0.000 0.937 350 R CB -1.650 28.693 30.300 0.072 0.000 0.863 350 R HN 0.393 nan 8.270 nan 0.000 0.435 351 P HA -0.145 nan 4.420 nan 0.000 0.215 351 P C 0.733 178.058 177.300 0.042 0.000 1.157 351 P CA 1.732 64.863 63.100 0.053 0.000 0.868 351 P CB -0.092 31.634 31.700 0.045 0.000 0.788 352 R N -1.897 118.632 120.500 0.048 0.000 2.075 352 R HA -0.111 4.229 4.340 0.000 0.000 0.232 352 R C 2.298 178.611 176.300 0.021 0.000 1.126 352 R CA 1.236 57.353 56.100 0.028 0.000 0.963 352 R CB -1.083 29.232 30.300 0.026 0.000 0.858 352 R HN 0.175 nan 8.270 nan 0.000 0.435 353 F N 2.193 122.084 119.950 -0.098 0.000 2.069 353 F HA -0.221 4.306 4.527 0.000 0.000 0.298 353 F C 1.929 177.626 175.800 -0.171 0.000 1.113 353 F CA 1.761 59.653 58.000 -0.181 0.000 1.214 353 F CB -0.256 38.627 39.000 -0.195 0.000 0.978 353 F HN -0.046 nan 8.300 nan 0.000 0.474 354 E N -0.160 119.933 120.200 -0.179 0.000 2.077 354 E HA -0.249 4.101 4.350 0.000 0.000 0.193 354 E C 2.390 178.854 176.600 -0.227 0.000 0.989 354 E CA 1.390 57.631 56.400 -0.265 0.000 0.800 354 E CB -0.230 29.437 29.700 -0.055 0.000 0.746 354 E HN 0.379 nan 8.360 nan 0.000 0.452 355 R N 0.463 120.887 120.500 -0.128 0.000 2.064 355 R HA -0.138 4.202 4.340 0.000 0.000 0.228 355 R C 2.447 178.673 176.300 -0.124 0.000 1.144 355 R CA 1.937 57.984 56.100 -0.089 0.000 0.932 355 R CB -0.297 29.984 30.300 -0.032 0.000 0.833 355 R HN 0.247 nan 8.270 nan 0.000 0.429 356 V N -1.247 118.581 119.914 -0.144 0.000 2.719 356 V HA 0.020 4.140 4.120 0.000 0.000 0.252 356 V C 1.412 177.374 176.094 -0.221 0.000 1.065 356 V CA 1.036 63.243 62.300 -0.154 0.000 1.086 356 V CB -0.065 31.682 31.823 -0.128 0.000 0.700 356 V HN 0.157 nan 8.190 nan 0.000 0.467 357 L N 1.716 122.716 121.223 -0.370 0.000 2.741 357 L HA 0.530 4.870 4.340 0.000 0.000 0.237 357 L C 2.157 178.744 176.870 -0.472 0.000 1.178 357 L CA 0.827 55.379 54.840 -0.480 0.000 0.973 357 L CB -0.543 41.045 42.059 -0.786 0.000 1.255 357 L HN 0.336 nan 8.230 nan 0.000 0.498 358 G N 1.073 109.671 108.800 -0.336 0.000 2.511 358 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 358 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 358 G C -0.656 174.142 174.900 -0.170 0.000 1.218 358 G CA 0.557 45.511 45.100 -0.244 0.000 0.788 358 G HN 0.313 nan 8.290 nan 0.000 0.560 359 P HA 0.083 nan 4.420 nan 0.000 0.234 359 P C 0.952 178.202 177.300 -0.084 0.000 1.162 359 P CA 0.469 63.532 63.100 -0.062 0.000 0.759 359 P CB -0.108 31.577 31.700 -0.025 0.000 0.813 360 C N -3.083 116.130 119.300 -0.145 0.000 2.689 360 C HA 0.093 4.553 4.460 0.000 0.000 0.336 360 C C 2.731 177.641 174.990 -0.133 0.000 1.304 360 C CA 0.529 59.462 59.018 -0.142 0.000 1.860 360 C CB -1.252 26.368 27.740 -0.199 0.000 2.405 360 C HN 0.252 nan 8.230 nan 0.000 0.557 361 S N 1.696 117.292 115.700 -0.174 0.000 2.457 361 S HA -0.333 4.137 4.470 0.000 0.000 0.269 361 S C 1.283 175.852 174.600 -0.051 0.000 1.139 361 S CA 2.668 60.795 58.200 -0.121 0.000 1.176 361 S CB -0.539 62.591 63.200 -0.116 0.000 1.088 361 S HN 0.613 nan 8.310 nan 0.000 0.443 362 D N 0.737 121.111 120.400 -0.044 0.000 2.157 362 D HA -0.117 4.523 4.640 0.000 0.000 0.197 362 D C 1.865 178.161 176.300 -0.008 0.000 0.995 362 D CA 1.579 55.568 54.000 -0.020 0.000 0.860 362 D CB -0.856 39.933 40.800 -0.019 0.000 1.016 362 D HN 0.528 nan 8.370 nan 0.000 0.452 363 I N 0.378 120.942 120.570 -0.010 0.000 2.236 363 I HA -0.294 3.876 4.170 0.000 0.000 0.249 363 I C 2.164 178.295 176.117 0.023 0.000 1.102 363 I CA 1.109 62.412 61.300 0.005 0.000 1.365 363 I CB 0.003 38.005 38.000 0.005 0.000 1.051 363 I HN 0.043 nan 8.210 nan 0.000 0.420 364 L N 0.425 121.655 121.223 0.011 0.000 2.131 364 L HA -0.229 4.111 4.340 0.000 0.000 0.210 364 L C 2.545 179.464 176.870 0.081 0.000 1.092 364 L CA 1.436 56.303 54.840 0.046 0.000 0.759 364 L CB -0.419 41.640 42.059 -0.000 0.000 0.903 364 L HN 0.211 nan 8.230 nan 0.000 0.435 365 K N -0.554 119.877 120.400 0.051 0.000 2.062 365 K HA -0.086 4.234 4.320 0.000 0.000 0.205 365 K C 2.206 178.832 176.600 0.043 0.000 1.051 365 K CA 0.855 57.176 56.287 0.057 0.000 0.941 365 K CB -0.043 32.479 32.500 0.038 0.000 0.719 365 K HN 0.242 nan 8.250 nan 0.000 0.440 366 R N 0.796 121.311 120.500 0.025 0.000 2.092 366 R HA -0.053 4.287 4.340 0.000 0.000 0.231 366 R C 1.695 177.988 176.300 -0.010 0.000 1.119 366 R CA 1.183 57.288 56.100 0.009 0.000 0.970 366 R CB -0.299 30.004 30.300 0.005 0.000 0.864 366 R HN 0.158 nan 8.270 nan 0.000 0.440 367 N N 0.727 119.425 118.700 -0.004 0.000 2.453 367 N HA -0.024 4.716 4.740 0.000 0.000 0.183 367 N C 1.548 176.937 175.510 -0.202 0.000 1.041 367 N CA 0.624 53.634 53.050 -0.066 0.000 0.900 367 N CB -0.024 38.484 38.487 0.034 0.000 0.961 367 N HN 0.206 nan 8.380 nan 0.000 0.443 368 I N 0.247 120.778 120.570 -0.064 0.000 2.394 368 I HA -0.197 3.973 4.170 0.000 0.000 0.251 368 I C 0.970 177.063 176.117 -0.040 0.000 1.136 368 I CA 0.877 62.173 61.300 -0.007 0.000 1.425 368 I CB -0.076 38.004 38.000 0.134 0.000 1.079 368 I HN 0.116 nan 8.210 nan 0.000 0.425 369 Q N 0.617 120.392 119.800 -0.041 0.000 2.291 369 Q HA -0.076 4.264 4.340 0.000 0.000 0.211 369 Q C 1.378 177.339 176.000 -0.064 0.000 0.925 369 Q CA 0.467 56.259 55.803 -0.018 0.000 0.949 369 Q CB -0.021 28.716 28.738 -0.000 0.000 1.015 369 Q HN 0.611 nan 8.270 nan 0.000 0.477 370 Q N -0.911 118.780 119.800 -0.181 0.000 2.350 370 Q HA 0.053 4.393 4.340 0.000 0.000 0.225 370 Q C -0.486 175.425 176.000 -0.149 0.000 0.878 370 Q CA -0.019 55.668 55.803 -0.193 0.000 0.935 370 Q CB 0.582 29.154 28.738 -0.276 0.000 1.099 370 Q HN 0.143 nan 8.270 nan 0.000 0.527 371 Y N 1.173 121.466 120.300 -0.011 0.000 2.336 371 Y HA 0.172 4.722 4.550 0.000 0.000 0.331 371 Y C -0.033 175.837 175.900 -0.050 0.000 1.211 371 Y CA -0.661 57.414 58.100 -0.041 0.000 1.346 371 Y CB 0.574 39.007 38.460 -0.045 0.000 1.271 371 Y HN 0.056 nan 8.280 nan 0.000 0.538 372 N N 1.610 120.371 118.700 0.102 0.000 2.707 372 N HA 0.372 5.112 4.740 0.000 0.000 0.235 372 N C -0.989 174.452 175.510 -0.115 0.000 1.028 372 N CA -0.178 52.879 53.050 0.011 0.000 0.906 372 N CB 0.262 38.753 38.487 0.007 0.000 1.131 372 N HN 0.708 nan 8.380 nan 0.000 0.509 373 S N 1.576 117.193 115.700 -0.138 0.000 2.971 373 S HA 0.527 4.997 4.470 0.000 0.000 0.320 373 S C -0.538 173.927 174.600 -0.225 0.000 1.111 373 S CA -0.604 57.355 58.200 -0.402 0.000 0.870 373 S CB 0.533 63.549 63.200 -0.306 0.000 1.331 373 S HN 0.229 nan 8.310 nan 0.000 0.635 374 F N 1.330 121.281 119.950 0.003 0.000 2.928 374 F HA 0.562 5.089 4.527 0.000 0.000 0.337 374 F C 0.597 176.406 175.800 0.015 0.000 1.259 374 F CA -0.848 57.158 58.000 0.010 0.000 1.267 374 F CB -0.172 38.833 39.000 0.008 0.000 0.986 374 F HN 0.606 nan 8.300 nan 0.000 0.507 375 V N -3.910 116.077 119.914 0.121 0.000 6.890 375 V HA 0.785 4.905 4.120 0.000 0.000 0.285 375 V C 0.069 176.209 176.094 0.075 0.000 1.685 375 V CA -0.469 61.883 62.300 0.087 0.000 0.613 375 V CB 1.277 33.128 31.823 0.046 0.000 1.612 375 V HN -0.043 nan 8.190 nan 0.000 0.363 376 S N 0.000 115.739 115.700 0.065 0.000 2.498 376 S HA 0.000 4.470 4.470 0.000 0.000 0.327 376 S CA 0.000 58.240 58.200 0.067 0.000 1.107 376 S CB 0.000 63.236 63.200 0.059 0.000 0.593 376 S HN 0.000 nan 8.310 nan 0.000 0.517