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 3afr_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFGN 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 123 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.611 176.600 0.018 0.000 0.988 123 K CA 0.000 56.290 56.287 0.004 0.000 0.838 123 K CB 0.000 32.503 32.500 0.005 0.000 1.064 124 L N 3.089 124.329 121.223 0.029 0.000 2.433 124 L HA 0.132 4.472 4.340 0.001 0.000 0.275 124 L C 0.828 177.726 176.870 0.047 0.000 1.128 124 L CA -0.267 54.605 54.840 0.053 0.000 0.875 124 L CB 0.946 43.054 42.059 0.082 0.000 1.171 124 L HN 0.861 nan 8.230 nan 0.000 0.463 125 S N 2.283 118.010 115.700 0.044 0.000 2.606 125 S HA 0.079 4.550 4.470 0.001 0.000 0.257 125 S C 0.958 175.587 174.600 0.049 0.000 1.327 125 S CA -0.656 57.566 58.200 0.037 0.000 0.984 125 S CB 0.994 64.212 63.200 0.031 0.000 0.941 125 S HN 0.576 nan 8.310 nan 0.000 0.576 126 E N 0.463 120.686 120.200 0.039 0.000 2.152 126 E HA -0.116 4.235 4.350 0.001 0.000 0.192 126 E C 1.904 178.545 176.600 0.067 0.000 0.983 126 E CA 1.002 57.429 56.400 0.046 0.000 0.818 126 E CB -0.372 29.340 29.700 0.021 0.000 0.758 126 E HN 0.886 nan 8.360 nan 0.000 0.467 127 E N 1.006 121.239 120.200 0.055 0.000 2.072 127 E HA -0.200 4.151 4.350 0.001 0.000 0.191 127 E C 1.931 178.609 176.600 0.130 0.000 0.985 127 E CA 0.896 57.345 56.400 0.082 0.000 0.801 127 E CB 0.124 29.853 29.700 0.049 0.000 0.750 127 E HN 0.259 nan 8.360 nan 0.000 0.452 128 Q N -0.128 119.728 119.800 0.094 0.000 2.167 128 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 128 Q C 2.171 178.234 176.000 0.104 0.000 0.970 128 Q CA 1.334 57.192 55.803 0.091 0.000 0.855 128 Q CB 0.052 28.839 28.738 0.082 0.000 0.911 128 Q HN 0.389 nan 8.270 nan 0.000 0.438 129 Q N -0.874 118.995 119.800 0.115 0.000 2.230 129 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 129 Q C 1.718 177.789 176.000 0.119 0.000 0.963 129 Q CA 1.068 56.940 55.803 0.116 0.000 0.866 129 Q CB -0.062 28.740 28.738 0.107 0.000 0.931 129 Q HN 0.445 nan 8.270 nan 0.000 0.452 130 H N 1.110 120.199 119.070 0.032 0.000 2.299 130 H HA -0.061 4.495 4.556 0.001 0.000 0.302 130 H C 1.783 177.118 175.328 0.013 0.000 1.078 130 H CA 1.679 57.739 56.048 0.021 0.000 1.323 130 H CB -0.143 29.629 29.762 0.016 0.000 1.381 130 H HN 0.116 nan 8.280 nan 0.000 0.498 131 I N 0.102 120.659 120.570 -0.023 0.000 2.151 131 I HA -0.309 3.862 4.170 0.001 0.000 0.243 131 I C 2.316 178.371 176.117 -0.104 0.000 1.080 131 I CA 1.688 62.930 61.300 -0.095 0.000 1.339 131 I CB -0.349 37.649 38.000 -0.003 0.000 1.039 131 I HN 0.321 nan 8.210 nan 0.000 0.409 132 I N 0.673 121.215 120.570 -0.046 0.000 2.179 132 I HA -0.293 3.877 4.170 0.001 0.000 0.242 132 I C 2.851 178.932 176.117 -0.060 0.000 1.088 132 I CA 1.337 62.605 61.300 -0.053 0.000 1.357 132 I CB -0.574 37.414 38.000 -0.020 0.000 1.051 132 I HN 0.203 nan 8.210 nan 0.000 0.409 133 A N 1.335 124.125 122.820 -0.050 0.000 1.883 133 A HA -0.203 4.117 4.320 0.001 0.000 0.217 133 A C 2.260 179.790 177.584 -0.090 0.000 1.186 133 A CA 1.587 53.598 52.037 -0.042 0.000 0.624 133 A CB -0.663 18.328 19.000 -0.015 0.000 0.822 133 A HN 0.302 nan 8.150 nan 0.000 0.444 134 I N -0.051 120.409 120.570 -0.183 0.000 2.179 134 I HA -0.221 3.950 4.170 0.001 0.000 0.242 134 I C 2.527 178.562 176.117 -0.136 0.000 1.088 134 I CA 1.272 62.456 61.300 -0.193 0.000 1.357 134 I CB -1.403 36.413 38.000 -0.307 0.000 1.051 134 I HN 0.303 nan 8.210 nan 0.000 0.409 135 L N -0.209 120.939 121.223 -0.124 0.000 2.083 135 L HA -0.204 4.137 4.340 0.001 0.000 0.209 135 L C 2.635 179.515 176.870 0.016 0.000 1.083 135 L CA 1.047 55.854 54.840 -0.055 0.000 0.752 135 L CB -0.528 41.513 42.059 -0.031 0.000 0.899 135 L HN 0.206 nan 8.230 nan 0.000 0.433 136 L N -0.240 120.939 121.223 -0.074 0.000 2.017 136 L HA -0.262 4.078 4.340 0.001 0.000 0.208 136 L C 2.279 178.912 176.870 -0.395 0.000 1.073 136 L CA 1.708 56.418 54.840 -0.217 0.000 0.745 136 L CB -0.569 41.403 42.059 -0.146 0.000 0.894 136 L HN 0.321 nan 8.230 nan 0.000 0.432 137 D N -0.009 120.303 120.400 -0.146 0.000 2.097 137 D HA -0.188 4.452 4.640 0.001 0.000 0.195 137 D C 2.154 178.465 176.300 0.019 0.000 0.989 137 D CA 1.361 55.346 54.000 -0.026 0.000 0.827 137 D CB 0.105 40.918 40.800 0.021 0.000 0.966 137 D HN 0.240 nan 8.370 nan 0.000 0.456 138 A N -0.648 122.188 122.820 0.027 0.000 1.940 138 A HA -0.233 4.087 4.320 0.001 0.000 0.219 138 A C 2.137 179.894 177.584 0.288 0.000 1.176 138 A CA 2.099 54.195 52.037 0.097 0.000 0.631 138 A CB -1.101 17.870 19.000 -0.047 0.000 0.814 138 A HN 0.533 nan 8.150 nan 0.000 0.446 139 H N -1.016 118.167 119.070 0.189 0.000 2.395 139 H HA -0.048 4.509 4.556 0.001 0.000 0.299 139 H C 1.792 177.219 175.328 0.165 0.000 1.070 139 H CA 1.970 58.108 56.048 0.149 0.000 1.356 139 H CB -0.455 29.305 29.762 -0.003 0.000 1.401 139 H HN 0.745 nan 8.280 nan 0.000 0.524 140 H N -0.344 118.741 119.070 0.025 0.000 2.457 140 H HA -0.005 4.551 4.556 0.001 0.000 0.294 140 H C 1.577 176.893 175.328 -0.019 0.000 1.064 140 H CA 0.905 56.924 56.048 -0.048 0.000 1.330 140 H CB 0.345 30.115 29.762 0.015 0.000 1.395 140 H HN 0.281 nan 8.280 nan 0.000 0.541 141 K N 0.205 120.688 120.400 0.138 0.000 2.426 141 K HA 0.004 4.324 4.320 0.001 0.000 0.193 141 K C 1.131 177.772 176.600 0.069 0.000 1.028 141 K CA 1.183 57.524 56.287 0.090 0.000 1.047 141 K CB 0.609 33.155 32.500 0.076 0.000 0.821 141 K HN 0.337 nan 8.250 nan 0.000 0.513 142 T N -3.312 111.292 114.554 0.083 0.000 3.043 142 T HA 0.095 4.446 4.350 0.001 0.000 0.272 142 T C -0.462 174.288 174.700 0.084 0.000 0.990 142 T CA -0.417 61.728 62.100 0.075 0.000 0.897 142 T CB -0.028 68.920 68.868 0.134 0.000 1.111 142 T HN 0.021 nan 8.240 nan 0.000 0.529 143 Y N 2.262 122.505 120.300 -0.095 0.000 2.373 143 Y HA 0.513 5.063 4.550 0.001 0.000 0.327 143 Y C -1.434 174.404 175.900 -0.103 0.000 1.036 143 Y CA -1.936 56.110 58.100 -0.089 0.000 1.265 143 Y CB 1.273 39.555 38.460 -0.298 0.000 1.108 143 Y HN 0.048 nan 8.280 nan 0.000 0.471 144 D N 8.383 128.701 120.400 -0.137 0.000 2.393 144 D HA 0.230 4.870 4.640 0.001 0.000 0.232 144 D C -1.806 174.229 176.300 -0.442 0.000 1.192 144 D CA -2.451 51.452 54.000 -0.162 0.000 0.882 144 D CB 1.547 42.288 40.800 -0.098 0.000 1.038 144 D HN 0.330 nan 8.370 nan 0.000 0.499 145 P HA -0.099 nan 4.420 nan 0.000 0.234 145 P C 0.904 177.759 177.300 -0.742 0.000 1.167 145 P CA 0.800 63.612 63.100 -0.480 0.000 0.763 145 P CB 0.010 31.652 31.700 -0.096 0.000 0.835 146 T N -5.721 108.523 114.554 -0.516 0.000 3.065 146 T HA -0.024 4.327 4.350 0.001 0.000 0.252 146 T C 0.692 175.230 174.700 -0.270 0.000 1.099 146 T CA -0.288 61.638 62.100 -0.290 0.000 1.063 146 T CB -1.207 67.578 68.868 -0.139 0.000 0.948 146 T HN 0.022 nan 8.240 nan 0.000 0.506 147 Y N 0.350 120.504 120.300 -0.243 0.000 3.396 147 Y HA -0.284 4.267 4.550 0.001 0.000 0.214 147 Y C 1.749 177.418 175.900 -0.384 0.000 1.203 147 Y CA -0.122 57.652 58.100 -0.544 0.000 1.401 147 Y CB -2.383 35.425 38.460 -1.086 0.000 1.409 147 Y HN 0.450 nan 8.280 nan 0.000 0.594 148 A N -0.192 122.566 122.820 -0.103 0.000 1.972 148 A HA -0.200 4.120 4.320 0.001 0.000 0.219 148 A C 1.955 179.501 177.584 -0.062 0.000 1.169 148 A CA 1.863 53.871 52.037 -0.049 0.000 0.635 148 A CB -0.223 18.759 19.000 -0.031 0.000 0.810 148 A HN 0.544 nan 8.150 nan 0.000 0.446 149 D N -0.867 119.486 120.400 -0.078 0.000 2.348 149 D HA -0.051 4.590 4.640 0.001 0.000 0.216 149 D C 1.081 177.006 176.300 -0.625 0.000 0.970 149 D CA 0.457 54.326 54.000 -0.218 0.000 0.889 149 D CB -0.337 40.373 40.800 -0.149 0.000 0.912 149 D HN 0.421 nan 8.370 nan 0.000 0.524 150 F N 1.420 120.779 119.950 -0.984 0.000 2.307 150 F HA -0.077 4.451 4.527 0.001 0.000 0.301 150 F C 2.188 177.358 175.800 -1.051 0.000 1.076 150 F CA 0.584 57.657 58.000 -1.544 0.000 1.383 150 F CB -0.455 37.796 39.000 -1.248 0.000 1.055 150 F HN -0.068 nan 8.300 nan 0.000 0.526 151 R N -0.022 120.299 120.500 -0.299 0.000 2.237 151 R HA -0.109 4.231 4.340 0.001 0.000 0.219 151 R C 1.263 177.513 176.300 -0.083 0.000 1.080 151 R CA 1.152 57.235 56.100 -0.028 0.000 0.995 151 R CB -0.320 30.011 30.300 0.053 0.000 0.875 151 R HN 0.265 nan 8.270 nan 0.000 0.462 152 D N -0.078 120.176 120.400 -0.244 0.000 2.347 152 D HA -0.020 4.621 4.640 0.001 0.000 0.213 152 D C 0.389 176.748 176.300 0.099 0.000 0.985 152 D CA 0.493 54.452 54.000 -0.068 0.000 0.879 152 D CB 0.118 40.895 40.800 -0.039 0.000 0.919 152 D HN 0.129 nan 8.370 nan 0.000 0.526 153 F N 1.250 121.167 119.950 -0.056 0.000 2.406 153 F HA 0.230 4.758 4.527 0.001 0.000 0.327 153 F C 1.479 177.325 175.800 0.077 0.000 1.153 153 F CA -1.085 56.873 58.000 -0.069 0.000 1.218 153 F CB 0.731 39.580 39.000 -0.252 0.000 1.215 153 F HN -0.533 nan 8.300 nan 0.000 0.570 154 R N 2.658 123.319 120.500 0.267 0.000 2.585 154 R HA 0.052 4.392 4.340 0.001 0.000 0.275 154 R C -2.238 174.258 176.300 0.326 0.000 1.018 154 R CA -1.281 54.945 56.100 0.210 0.000 1.072 154 R CB -0.117 30.259 30.300 0.127 0.000 0.953 154 R HN 0.255 nan 8.270 nan 0.000 0.419 155 P HA -0.010 nan 4.420 nan 0.000 0.266 155 P C -2.492 174.854 177.300 0.076 0.000 1.195 155 P CA -0.914 62.278 63.100 0.152 0.000 0.768 155 P CB 0.240 31.998 31.700 0.097 0.000 0.838 156 P HA 0.142 nan 4.420 nan 0.000 0.279 156 P C -0.764 176.542 177.300 0.009 0.000 1.239 156 P CA -0.159 62.886 63.100 -0.091 0.000 0.789 156 P CB 0.821 32.355 31.700 -0.277 0.000 0.933 157 V N 5.003 124.950 119.914 0.054 0.000 2.407 157 V HA 0.380 4.501 4.120 0.001 0.000 0.291 157 V C 0.439 176.567 176.094 0.057 0.000 1.018 157 V CA -0.570 61.758 62.300 0.046 0.000 0.842 157 V CB 1.334 33.185 31.823 0.047 0.000 0.996 157 V HN 0.475 nan 8.190 nan 0.000 0.426 158 R N 5.669 126.196 120.500 0.045 0.000 2.393 158 R HA 0.807 5.147 4.340 0.001 0.000 0.315 158 R C -0.744 175.578 176.300 0.037 0.000 0.952 158 R CA -0.405 55.726 56.100 0.051 0.000 0.842 158 R CB 1.944 32.274 30.300 0.050 0.000 1.163 158 R HN 0.628 nan 8.270 nan 0.000 0.450 219 P HA 0.144 nan 4.420 nan 0.000 0.236 219 P C 0.233 177.544 177.300 0.019 0.000 1.172 219 P CA 0.726 63.837 63.100 0.018 0.000 0.759 219 P CB 0.001 31.707 31.700 0.009 0.000 0.843 220 L N -1.734 119.499 121.223 0.018 0.000 3.347 220 L HA 0.168 4.509 4.340 0.001 0.000 0.306 220 L C 1.464 178.354 176.870 0.033 0.000 1.301 220 L CA 0.059 54.911 54.840 0.019 0.000 0.985 220 L CB 0.047 42.106 42.059 0.000 0.000 1.400 220 L HN -0.063 nan 8.230 nan 0.000 0.601 221 S N -0.522 115.203 115.700 0.042 0.000 2.447 221 S HA -0.057 4.414 4.470 0.001 0.000 0.233 221 S C 1.640 176.283 174.600 0.072 0.000 1.006 221 S CA 0.680 58.910 58.200 0.050 0.000 0.957 221 S CB -0.001 63.228 63.200 0.048 0.000 0.773 221 S HN 0.355 nan 8.310 nan 0.000 0.507 222 M N 0.471 120.122 119.600 0.085 0.000 2.428 222 M HA 0.381 4.861 4.480 0.001 0.000 0.239 222 M C 1.500 177.859 176.300 0.098 0.000 1.121 222 M CA 0.030 55.401 55.300 0.119 0.000 1.019 222 M CB -0.562 32.122 32.600 0.140 0.000 1.485 222 M HN 0.369 nan 8.290 nan 0.000 0.484 223 L N 1.776 123.037 121.223 0.064 0.000 2.017 223 L HA -0.047 4.293 4.340 0.001 0.000 0.208 223 L C -0.860 176.022 176.870 0.020 0.000 1.073 223 L CA 2.373 57.235 54.840 0.037 0.000 0.745 223 L CB -1.718 40.355 42.059 0.024 0.000 0.894 223 L HN 0.070 nan 8.230 nan 0.000 0.432 224 P HA -0.199 nan 4.420 nan 0.000 0.214 224 P C 1.286 178.594 177.300 0.012 0.000 1.163 224 P CA 1.751 64.867 63.100 0.026 0.000 0.883 224 P CB -0.113 31.620 31.700 0.055 0.000 0.788 225 H N -0.483 118.578 119.070 -0.016 0.000 2.290 225 H HA -0.071 4.485 4.556 0.001 0.000 0.298 225 H C 1.799 177.021 175.328 -0.177 0.000 1.087 225 H CA 1.602 57.636 56.048 -0.024 0.000 1.291 225 H CB -1.002 28.815 29.762 0.093 0.000 1.369 225 H HN -0.053 nan 8.280 nan 0.000 0.492 226 L N -0.470 120.637 121.223 -0.193 0.000 2.141 226 L HA -0.072 4.268 4.340 0.001 0.000 0.209 226 L C 2.814 179.473 176.870 -0.352 0.000 1.094 226 L CA 0.801 55.426 54.840 -0.357 0.000 0.763 226 L CB -0.637 41.298 42.059 -0.206 0.000 0.908 226 L HN 0.413 nan 8.230 nan 0.000 0.437 227 A N 0.060 122.745 122.820 -0.225 0.000 1.902 227 A HA -0.232 4.089 4.320 0.001 0.000 0.217 227 A C 1.910 179.290 177.584 -0.341 0.000 1.181 227 A CA 1.998 53.921 52.037 -0.190 0.000 0.623 227 A CB -0.478 18.464 19.000 -0.097 0.000 0.818 227 A HN 0.313 nan 8.150 nan 0.000 0.443 228 D N -0.542 119.583 120.400 -0.458 0.000 2.117 228 D HA -0.121 4.520 4.640 0.001 0.000 0.197 228 D C 1.837 177.442 176.300 -1.158 0.000 0.987 228 D CA 1.207 54.802 54.000 -0.676 0.000 0.829 228 D CB -0.376 40.036 40.800 -0.647 0.000 0.961 228 D HN 0.335 nan 8.370 nan 0.000 0.460 229 L N 0.449 120.865 121.223 -1.346 0.000 2.046 229 L HA -0.133 4.207 4.340 0.001 0.000 0.208 229 L C 2.118 178.605 176.870 -0.639 0.000 1.077 229 L CA 1.423 55.467 54.840 -1.326 0.000 0.747 229 L CB -0.568 40.870 42.059 -1.036 0.000 0.896 229 L HN -0.098 nan 8.230 nan 0.000 0.432 230 V N -1.151 118.483 119.914 -0.466 0.000 2.358 230 V HA -0.245 3.875 4.120 0.001 0.000 0.246 230 V C 2.747 178.686 176.094 -0.259 0.000 1.047 230 V CA 1.770 63.908 62.300 -0.269 0.000 1.035 230 V CB -0.612 31.113 31.823 -0.164 0.000 0.658 230 V HN 0.613 nan 8.190 nan 0.000 0.452 231 S N -1.217 114.297 115.700 -0.310 0.000 2.356 231 S HA -0.260 4.210 4.470 0.001 0.000 0.223 231 S C 1.996 176.493 174.600 -0.172 0.000 1.032 231 S CA 2.014 60.057 58.200 -0.261 0.000 1.005 231 S CB -0.440 62.615 63.200 -0.242 0.000 0.867 231 S HN 0.694 nan 8.310 nan 0.000 0.449 232 Y N 1.869 121.968 120.300 -0.334 0.000 2.128 232 Y HA -0.118 4.433 4.550 0.001 0.000 0.284 232 Y C 2.508 178.334 175.900 -0.123 0.000 1.154 232 Y CA 2.068 60.052 58.100 -0.193 0.000 1.149 232 Y CB -0.686 37.658 38.460 -0.195 0.000 0.976 232 Y HN 0.261 nan 8.280 nan 0.000 0.505 233 S N 0.551 116.262 115.700 0.019 0.000 2.402 233 S HA -0.139 4.331 4.470 0.001 0.000 0.229 233 S C 1.965 176.512 174.600 -0.089 0.000 1.021 233 S CA 1.430 59.618 58.200 -0.018 0.000 0.974 233 S CB -0.426 62.794 63.200 0.032 0.000 0.800 233 S HN 0.501 nan 8.310 nan 0.000 0.484 234 I N 1.599 122.096 120.570 -0.121 0.000 2.226 234 I HA -0.245 3.925 4.170 0.001 0.000 0.245 234 I C 2.627 178.675 176.117 -0.114 0.000 1.100 234 I CA 1.184 62.414 61.300 -0.116 0.000 1.374 234 I CB -0.361 37.528 38.000 -0.185 0.000 1.057 234 I HN 0.349 nan 8.210 nan 0.000 0.413 235 Q N 0.502 120.207 119.800 -0.158 0.000 2.084 235 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 235 Q C 2.195 178.105 176.000 -0.150 0.000 0.978 235 Q CA 1.177 56.886 55.803 -0.156 0.000 0.844 235 Q CB -0.055 28.566 28.738 -0.196 0.000 0.898 235 Q HN 0.323 nan 8.270 nan 0.000 0.426 236 K N 0.231 120.506 120.400 -0.209 0.000 2.097 236 K HA -0.077 4.244 4.320 0.001 0.000 0.205 236 K C 2.091 178.688 176.600 -0.005 0.000 1.050 236 K CA 0.796 57.002 56.287 -0.135 0.000 0.938 236 K CB -0.545 31.851 32.500 -0.173 0.000 0.718 236 K HN 0.092 nan 8.250 nan 0.000 0.442 237 V N 1.687 121.597 119.914 -0.006 0.000 2.427 237 V HA -0.190 3.930 4.120 0.001 0.000 0.248 237 V C 2.314 178.444 176.094 0.059 0.000 1.051 237 V CA 1.296 63.626 62.300 0.049 0.000 1.048 237 V CB -0.392 31.441 31.823 0.017 0.000 0.666 237 V HN 0.171 nan 8.190 nan 0.000 0.456 238 I N 0.738 121.305 120.570 -0.005 0.000 2.179 238 I HA -0.159 4.012 4.170 0.001 0.000 0.242 238 I C 2.613 178.700 176.117 -0.051 0.000 1.088 238 I CA 1.735 63.014 61.300 -0.035 0.000 1.357 238 I CB -0.911 37.069 38.000 -0.033 0.000 1.051 238 I HN 0.401 nan 8.210 nan 0.000 0.409 239 G N 0.482 109.269 108.800 -0.021 0.000 2.450 239 G HA2 -0.312 3.648 3.960 0.001 0.000 0.220 239 G HA3 -0.312 3.648 3.960 0.001 0.000 0.220 239 G C 1.585 176.485 174.900 0.000 0.000 1.130 239 G CA 0.548 45.638 45.100 -0.017 0.000 0.760 239 G HN 0.345 nan 8.290 nan 0.000 0.557 240 F N 2.309 122.198 119.950 -0.101 0.000 2.098 240 F HA 0.180 4.708 4.527 0.001 0.000 0.294 240 F C 2.784 178.459 175.800 -0.208 0.000 1.107 240 F CA 1.259 59.199 58.000 -0.100 0.000 1.234 240 F CB -0.491 38.482 39.000 -0.046 0.000 1.002 240 F HN 0.214 nan 8.300 nan 0.000 0.472 241 A N 0.692 123.349 122.820 -0.271 0.000 1.917 241 A HA -0.291 4.029 4.320 0.001 0.000 0.219 241 A C 2.215 179.189 177.584 -1.017 0.000 1.182 241 A CA 2.277 53.880 52.037 -0.722 0.000 0.633 241 A CB -0.906 17.687 19.000 -0.679 0.000 0.819 241 A HN 0.524 nan 8.150 nan 0.000 0.448 242 K N -1.021 119.028 120.400 -0.586 0.000 2.211 242 K HA -0.031 4.290 4.320 0.001 0.000 0.204 242 K C 1.599 178.072 176.600 -0.212 0.000 1.047 242 K CA 1.492 57.603 56.287 -0.293 0.000 0.935 242 K CB -0.218 32.222 32.500 -0.100 0.000 0.728 242 K HN 0.555 nan 8.250 nan 0.000 0.452 243 M N 0.637 120.049 119.600 -0.312 0.000 2.495 243 M HA 0.120 4.601 4.480 0.001 0.000 0.237 243 M C 0.085 176.200 176.300 -0.309 0.000 1.131 243 M CA 0.138 55.285 55.300 -0.255 0.000 1.032 243 M CB 0.219 32.679 32.600 -0.234 0.000 1.513 243 M HN -0.006 nan 8.290 nan 0.000 0.488 244 I N 2.578 122.907 120.570 -0.401 0.000 2.598 244 I HA 0.057 4.228 4.170 0.001 0.000 0.284 244 I C -2.021 174.040 176.117 -0.092 0.000 1.140 244 I CA -1.751 59.363 61.300 -0.309 0.000 1.420 244 I CB 0.129 37.946 38.000 -0.304 0.000 1.387 244 I HN -0.215 nan 8.210 nan 0.000 0.553 245 P HA 0.029 nan 4.420 nan 0.000 0.262 245 P C 0.789 178.113 177.300 0.039 0.000 1.199 245 P CA 0.746 63.842 63.100 -0.008 0.000 0.763 245 P CB 0.570 32.265 31.700 -0.009 0.000 0.790 246 G N 2.948 111.784 108.800 0.059 0.000 2.258 246 G HA2 -0.367 3.594 3.960 0.001 0.000 0.233 246 G HA3 -0.367 3.594 3.960 0.001 0.000 0.233 246 G C 0.890 175.835 174.900 0.074 0.000 1.006 246 G CA 0.072 45.205 45.100 0.055 0.000 0.620 246 G HN 0.477 nan 8.290 nan 0.000 0.511 247 F N 2.923 122.845 119.950 -0.047 0.000 2.161 247 F HA -0.080 4.448 4.527 0.001 0.000 0.300 247 F C 2.820 178.599 175.800 -0.035 0.000 1.089 247 F CA 2.437 60.408 58.000 -0.047 0.000 1.282 247 F CB -0.099 38.858 39.000 -0.072 0.000 1.010 247 F HN 0.397 nan 8.300 nan 0.000 0.485 248 R N -0.103 120.474 120.500 0.127 0.000 2.127 248 R HA -0.151 4.189 4.340 0.001 0.000 0.238 248 R C 1.295 177.572 176.300 -0.039 0.000 1.134 248 R CA 1.812 57.941 56.100 0.047 0.000 0.975 248 R CB -1.160 29.175 30.300 0.059 0.000 0.865 248 R HN 0.207 nan 8.270 nan 0.000 0.447 249 D N 0.903 121.276 120.400 -0.046 0.000 2.378 249 D HA 0.033 4.673 4.640 0.001 0.000 0.227 249 D C 0.506 176.745 176.300 -0.101 0.000 1.012 249 D CA 0.568 54.534 54.000 -0.056 0.000 0.905 249 D CB 0.046 40.825 40.800 -0.035 0.000 0.895 249 D HN 0.260 nan 8.370 nan 0.000 0.532 250 L N 0.872 121.985 121.223 -0.183 0.000 2.421 250 L HA 0.164 4.505 4.340 0.001 0.000 0.263 250 L C 1.296 178.053 176.870 -0.188 0.000 1.122 250 L CA -0.574 54.127 54.840 -0.231 0.000 0.804 250 L CB 0.994 42.795 42.059 -0.429 0.000 1.150 250 L HN -0.065 nan 8.230 nan 0.000 0.457 251 T N -2.396 112.070 114.554 -0.147 0.000 2.788 251 T HA 0.018 4.369 4.350 0.001 0.000 0.287 251 T C 1.170 175.803 174.700 -0.112 0.000 1.007 251 T CA -0.102 61.937 62.100 -0.103 0.000 1.005 251 T CB 1.347 70.171 68.868 -0.073 0.000 1.012 251 T HN 0.630 nan 8.240 nan 0.000 0.530 252 S N 0.328 115.987 115.700 -0.069 0.000 2.356 252 S HA -0.163 4.307 4.470 0.001 0.000 0.223 252 S C 1.444 176.018 174.600 -0.043 0.000 1.032 252 S CA 1.873 60.045 58.200 -0.047 0.000 1.005 252 S CB -1.006 62.180 63.200 -0.023 0.000 0.867 252 S HN 0.791 nan 8.310 nan 0.000 0.449 253 D N 0.894 121.270 120.400 -0.041 0.000 2.178 253 D HA -0.033 4.608 4.640 0.001 0.000 0.202 253 D C 1.601 177.876 176.300 -0.041 0.000 0.974 253 D CA 1.184 55.165 54.000 -0.031 0.000 0.841 253 D CB -0.232 40.553 40.800 -0.026 0.000 0.953 253 D HN 0.377 nan 8.370 nan 0.000 0.478 254 D N -0.100 120.258 120.400 -0.071 0.000 2.183 254 D HA -0.062 4.578 4.640 0.001 0.000 0.203 254 D C 1.939 178.177 176.300 -0.104 0.000 0.969 254 D CA 0.573 54.522 54.000 -0.085 0.000 0.842 254 D CB -0.046 40.685 40.800 -0.114 0.000 0.957 254 D HN 0.282 nan 8.370 nan 0.000 0.484 255 Q N 0.008 119.717 119.800 -0.150 0.000 2.084 255 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 255 Q C 2.382 178.419 176.000 0.061 0.000 0.978 255 Q CA 0.730 56.457 55.803 -0.127 0.000 0.844 255 Q CB 0.109 28.762 28.738 -0.141 0.000 0.898 255 Q HN 0.350 nan 8.270 nan 0.000 0.426 256 I N -0.006 120.581 120.570 0.029 0.000 2.226 256 I HA -0.251 3.919 4.170 0.001 0.000 0.245 256 I C 2.156 178.298 176.117 0.042 0.000 1.100 256 I CA 0.873 62.199 61.300 0.043 0.000 1.374 256 I CB -0.204 37.809 38.000 0.021 0.000 1.057 256 I HN 0.055 nan 8.210 nan 0.000 0.413 257 V N 1.087 121.014 119.914 0.023 0.000 2.407 257 V HA -0.254 3.866 4.120 0.001 0.000 0.248 257 V C 2.358 178.474 176.094 0.037 0.000 1.055 257 V CA 1.519 63.832 62.300 0.021 0.000 1.049 257 V CB -0.492 31.334 31.823 0.004 0.000 0.662 257 V HN 0.365 nan 8.190 nan 0.000 0.455 258 L N -0.934 120.322 121.223 0.056 0.000 2.027 258 L HA -0.142 4.199 4.340 0.001 0.000 0.206 258 L C 2.483 179.417 176.870 0.106 0.000 1.074 258 L CA 1.131 56.026 54.840 0.090 0.000 0.745 258 L CB -0.538 41.609 42.059 0.147 0.000 0.898 258 L HN 0.287 nan 8.230 nan 0.000 0.433 259 L N 0.245 121.546 121.223 0.131 0.000 2.056 259 L HA -0.200 4.141 4.340 0.001 0.000 0.207 259 L C 2.547 179.458 176.870 0.068 0.000 1.078 259 L CA 1.666 56.568 54.840 0.102 0.000 0.749 259 L CB -0.955 41.170 42.059 0.110 0.000 0.901 259 L HN 0.338 nan 8.230 nan 0.000 0.433 260 K N -0.099 120.338 120.400 0.061 0.000 2.097 260 K HA -0.154 4.166 4.320 0.001 0.000 0.206 260 K C 2.121 178.749 176.600 0.047 0.000 1.049 260 K CA 1.745 58.067 56.287 0.059 0.000 0.933 260 K CB 0.231 32.759 32.500 0.047 0.000 0.717 260 K HN 0.389 nan 8.250 nan 0.000 0.442 261 S N -0.542 115.173 115.700 0.026 0.000 2.458 261 S HA -0.057 4.413 4.470 0.001 0.000 0.223 261 S C 1.897 176.481 174.600 -0.026 0.000 1.019 261 S CA 0.820 59.016 58.200 -0.006 0.000 0.937 261 S CB 0.201 63.398 63.200 -0.004 0.000 0.788 261 S HN 0.362 nan 8.310 nan 0.000 0.511 262 S N 1.596 117.295 115.700 -0.001 0.000 2.486 262 S HA 0.449 4.920 4.470 0.001 0.000 0.220 262 S C 2.012 176.598 174.600 -0.024 0.000 1.011 262 S CA 0.327 58.517 58.200 -0.016 0.000 0.921 262 S CB -0.452 62.759 63.200 0.018 0.000 0.785 262 S HN 0.634 nan 8.310 nan 0.000 0.517 263 A N 2.760 125.588 122.820 0.014 0.000 1.870 263 A HA -0.165 4.155 4.320 0.001 0.000 0.219 263 A C 2.127 179.709 177.584 -0.004 0.000 1.224 263 A CA 2.078 54.142 52.037 0.044 0.000 0.650 263 A CB -1.245 17.844 19.000 0.148 0.000 0.836 263 A HN 0.583 nan 8.150 nan 0.000 0.454 264 I N 0.087 120.595 120.570 -0.103 0.000 2.264 264 I HA -0.218 3.952 4.170 0.001 0.000 0.248 264 I C 2.190 178.159 176.117 -0.248 0.000 1.111 264 I CA 2.052 63.171 61.300 -0.303 0.000 1.382 264 I CB -0.462 37.036 38.000 -0.837 0.000 1.060 264 I HN 0.516 nan 8.210 nan 0.000 0.418 265 E N -0.571 119.507 120.200 -0.203 0.000 2.072 265 E HA -0.165 4.185 4.350 0.001 0.000 0.191 265 E C 2.243 178.785 176.600 -0.097 0.000 0.985 265 E CA 1.587 57.883 56.400 -0.174 0.000 0.801 265 E CB -0.132 29.480 29.700 -0.146 0.000 0.750 265 E HN 0.382 nan 8.360 nan 0.000 0.452 266 V N 1.357 121.232 119.914 -0.065 0.000 2.548 266 V HA -0.209 3.912 4.120 0.001 0.000 0.249 266 V C 2.171 178.253 176.094 -0.020 0.000 1.055 266 V CA 1.222 63.492 62.300 -0.050 0.000 1.065 266 V CB -0.331 31.466 31.823 -0.043 0.000 0.681 266 V HN 0.265 nan 8.190 nan 0.000 0.462 267 I N -0.636 119.923 120.570 -0.018 0.000 2.286 267 I HA -0.288 3.883 4.170 0.001 0.000 0.248 267 I C 2.470 178.612 176.117 0.041 0.000 1.115 267 I CA 1.764 63.072 61.300 0.013 0.000 1.392 267 I CB -0.215 37.770 38.000 -0.025 0.000 1.065 267 I HN 0.284 nan 8.210 nan 0.000 0.418 268 M N -0.121 119.479 119.600 -0.000 0.000 2.132 268 M HA -0.196 4.284 4.480 0.001 0.000 0.263 268 M C 2.308 178.758 176.300 0.251 0.000 1.065 268 M CA 1.785 57.135 55.300 0.083 0.000 1.122 268 M CB -0.249 32.319 32.600 -0.054 0.000 1.365 268 M HN 0.217 nan 8.290 nan 0.000 0.411 269 L N 0.046 121.383 121.223 0.190 0.000 2.027 269 L HA -0.201 4.139 4.340 0.001 0.000 0.206 269 L C 2.781 179.793 176.870 0.238 0.000 1.074 269 L CA 1.401 56.372 54.840 0.218 0.000 0.745 269 L CB -0.674 41.414 42.059 0.047 0.000 0.898 269 L HN 0.357 nan 8.230 nan 0.000 0.433 270 R N 0.114 120.714 120.500 0.166 0.000 2.152 270 R HA -0.130 4.211 4.340 0.001 0.000 0.232 270 R C 2.174 178.744 176.300 0.450 0.000 1.117 270 R CA 1.581 57.853 56.100 0.287 0.000 0.981 270 R CB -0.772 29.690 30.300 0.270 0.000 0.870 270 R HN 0.401 nan 8.270 nan 0.000 0.451 271 S N 0.500 116.450 115.700 0.415 0.000 2.474 271 S HA -0.154 4.317 4.470 0.001 0.000 0.235 271 S C 1.711 176.689 174.600 0.630 0.000 0.997 271 S CA 0.956 59.471 58.200 0.525 0.000 0.949 271 S CB -0.626 62.800 63.200 0.378 0.000 0.766 271 S HN 0.545 nan 8.310 nan 0.000 0.517 272 N N 1.294 120.266 118.700 0.453 0.000 2.272 272 N HA -0.222 4.518 4.740 0.001 0.000 0.185 272 N C 1.974 177.639 175.510 0.259 0.000 1.014 272 N CA 1.217 54.460 53.050 0.322 0.000 0.870 272 N CB -0.232 38.359 38.487 0.172 0.000 0.975 272 N HN 0.730 nan 8.380 nan 0.000 0.433 273 Q N 0.465 120.390 119.800 0.207 0.000 2.170 273 Q HA -0.102 4.239 4.340 0.001 0.000 0.203 273 Q C 1.692 177.864 176.000 0.287 0.000 0.976 273 Q CA 1.792 57.657 55.803 0.103 0.000 0.858 273 Q CB 0.035 28.712 28.738 -0.102 0.000 0.907 273 Q HN 0.395 nan 8.270 nan 0.000 0.433 274 S N -1.244 114.738 115.700 0.469 0.000 2.524 274 S HA 0.103 4.574 4.470 0.001 0.000 0.215 274 S C 0.241 175.038 174.600 0.329 0.000 0.986 274 S CA -0.761 57.700 58.200 0.436 0.000 0.911 274 S CB -0.059 63.419 63.200 0.464 0.000 0.805 274 S HN 0.331 nan 8.310 nan 0.000 0.501 275 F N 3.318 123.370 119.950 0.170 0.000 2.484 275 F HA 0.502 5.030 4.527 0.000 0.000 0.360 275 F C 0.307 176.035 175.800 -0.120 0.000 1.101 275 F CA 0.378 58.273 58.000 -0.175 0.000 1.251 275 F CB 1.151 39.960 39.000 -0.318 0.000 1.132 275 F HN 0.083 nan 8.300 nan 0.000 0.570 276 T N 7.061 121.014 114.554 -1.003 0.000 2.881 276 T HA 0.300 4.651 4.350 0.001 0.000 0.290 276 T C 0.640 174.871 174.700 -0.782 0.000 1.000 276 T CA -0.767 60.967 62.100 -0.611 0.000 0.978 276 T CB 0.992 69.660 68.868 -0.335 0.000 0.997 276 T HN 0.757 nan 8.240 nan 0.000 0.443 277 M N 2.642 122.023 119.600 -0.366 0.000 2.659 277 M HA 0.061 4.541 4.480 0.001 0.000 0.243 277 M C 0.892 177.090 176.300 -0.170 0.000 1.111 277 M CA 0.513 55.689 55.300 -0.206 0.000 1.070 277 M CB -0.145 32.438 32.600 -0.029 0.000 1.525 277 M HN 0.605 nan 8.290 nan 0.000 0.517 278 D N 1.917 122.205 120.400 -0.187 0.000 2.092 278 D HA -0.154 4.486 4.640 0.001 0.000 0.193 278 D C 0.791 177.016 176.300 -0.124 0.000 0.994 278 D CA 1.517 55.442 54.000 -0.126 0.000 0.828 278 D CB -0.124 40.607 40.800 -0.115 0.000 0.963 278 D HN 0.549 nan 8.370 nan 0.000 0.450 279 D N -1.689 118.606 120.400 -0.176 0.000 2.692 279 D HA 0.080 4.720 4.640 0.001 0.000 0.290 279 D C -0.204 175.993 176.300 -0.171 0.000 1.455 279 D CA -0.368 53.552 54.000 -0.133 0.000 0.796 279 D CB -0.027 40.715 40.800 -0.097 0.000 1.131 279 D HN -0.209 nan 8.370 nan 0.000 0.467 280 M N 0.664 120.093 119.600 -0.284 0.000 2.516 280 M HA -0.179 4.302 4.480 0.001 0.000 0.183 280 M C -0.490 175.597 176.300 -0.354 0.000 0.928 280 M CA 0.798 55.918 55.300 -0.300 0.000 0.573 280 M CB -2.889 29.711 32.600 -0.000 0.000 1.126 280 M HN 0.551 nan 8.290 nan 0.000 0.859 281 S N -1.507 113.784 115.700 -0.682 0.000 2.638 281 S HA 0.800 5.270 4.470 0.001 0.000 0.274 281 S C -1.148 173.200 174.600 -0.420 0.000 1.157 281 S CA -0.984 57.021 58.200 -0.326 0.000 0.826 281 S CB 2.233 65.395 63.200 -0.064 0.000 1.139 281 S HN 0.497 nan 8.310 nan 0.000 0.474 282 W N 1.893 123.270 121.300 0.127 0.000 2.291 282 W HA 0.330 4.991 4.660 0.001 0.000 0.312 282 W C -0.529 176.028 176.519 0.063 0.000 1.061 282 W CA -0.356 57.106 57.345 0.195 0.000 1.296 282 W CB 1.291 30.995 29.460 0.406 0.000 1.223 282 W HN 0.733 nan 8.180 nan 0.000 0.421 283 D N 3.078 123.559 120.400 0.135 0.000 2.428 283 D HA 0.160 4.801 4.640 0.001 0.000 0.221 283 D C -0.092 176.176 176.300 -0.054 0.000 1.123 283 D CA -0.175 53.833 54.000 0.013 0.000 0.869 283 D CB 0.650 41.440 40.800 -0.017 0.000 1.032 283 D HN 0.164 nan 8.370 nan 0.000 0.506 284 C N 3.068 122.257 119.300 -0.185 0.000 2.285 284 C HA 0.493 4.953 4.460 0.001 0.000 0.361 284 C C 1.650 176.501 174.990 -0.230 0.000 1.361 284 C CA 0.049 58.698 59.018 -0.616 0.000 1.775 284 C CB -1.006 26.297 27.740 -0.729 0.000 2.409 284 C HN 0.891 nan 8.230 nan 0.000 0.572 285 G N 1.412 110.211 108.800 -0.001 0.000 2.241 285 G HA2 -0.196 3.764 3.960 0.001 0.000 0.244 285 G HA3 -0.196 3.764 3.960 0.001 0.000 0.244 285 G C 0.169 175.068 174.900 -0.001 0.000 0.998 285 G CA 0.511 45.654 45.100 0.072 0.000 0.621 285 G HN 1.160 nan 8.290 nan 0.000 0.519 286 S N -1.576 114.092 115.700 -0.054 0.000 2.552 286 S HA 0.594 5.065 4.470 0.001 0.000 0.272 286 S C 0.245 174.737 174.600 -0.180 0.000 1.150 286 S CA 0.586 58.705 58.200 -0.135 0.000 0.849 286 S CB 1.774 64.837 63.200 -0.227 0.000 1.113 286 S HN 0.559 nan 8.310 nan 0.000 0.458 287 Q N 0.935 120.633 119.800 -0.169 0.000 2.152 287 Q HA -0.149 4.191 4.340 0.001 0.000 0.206 287 Q C 1.089 176.969 176.000 -0.199 0.000 0.985 287 Q CA 2.522 58.233 55.803 -0.155 0.000 0.863 287 Q CB -0.561 28.106 28.738 -0.119 0.000 0.904 287 Q HN 0.788 nan 8.270 nan 0.000 0.422 288 D N -1.358 118.858 120.400 -0.305 0.000 2.178 288 D HA -0.120 4.520 4.640 0.001 0.000 0.202 288 D C 0.156 176.329 176.300 -0.212 0.000 0.974 288 D CA 0.975 54.769 54.000 -0.343 0.000 0.841 288 D CB 0.032 40.482 40.800 -0.583 0.000 0.953 288 D HN 0.489 nan 8.370 nan 0.000 0.478 289 Y N -0.243 119.945 120.300 -0.187 0.000 2.833 289 Y HA 0.281 4.831 4.550 0.001 0.000 0.339 289 Y C 0.389 175.889 175.900 -0.667 0.000 1.032 289 Y CA -0.744 57.182 58.100 -0.290 0.000 1.450 289 Y CB 0.426 38.904 38.460 0.029 0.000 1.296 289 Y HN -0.344 nan 8.280 nan 0.000 0.535 290 K N 1.441 121.512 120.400 -0.547 0.000 2.483 290 K HA 0.350 4.670 4.320 0.001 0.000 0.256 290 K C -1.672 174.709 176.600 -0.365 0.000 0.961 290 K CA -0.510 55.550 56.287 -0.378 0.000 0.873 290 K CB 0.744 33.147 32.500 -0.161 0.000 1.107 290 K HN 0.138 nan 8.250 nan 0.000 0.432 291 Y N 2.382 122.856 120.300 0.290 0.000 2.342 291 Y HA 0.286 4.837 4.550 0.001 0.000 0.334 291 Y C 0.386 176.529 175.900 0.404 0.000 1.067 291 Y CA -0.853 57.443 58.100 0.327 0.000 1.128 291 Y CB 1.108 39.760 38.460 0.321 0.000 1.200 291 Y HN 0.637 nan 8.280 nan 0.000 0.464 292 D N -0.030 120.636 120.400 0.442 0.000 2.687 292 D HA 0.141 4.781 4.640 0.001 0.000 0.264 292 D C 0.631 177.149 176.300 0.364 0.000 1.091 292 D CA -0.904 53.309 54.000 0.354 0.000 1.123 292 D CB 0.999 41.911 40.800 0.187 0.000 1.407 292 D HN 0.387 nan 8.370 nan 0.000 0.591 293 V N 0.156 120.242 119.914 0.287 0.000 2.380 293 V HA -0.258 3.863 4.120 0.001 0.000 0.251 293 V C 1.901 178.116 176.094 0.202 0.000 1.063 293 V CA 3.030 65.482 62.300 0.253 0.000 1.055 293 V CB -0.819 31.115 31.823 0.185 0.000 0.657 293 V HN 0.768 nan 8.190 nan 0.000 0.455 294 T N -0.236 114.420 114.554 0.171 0.000 2.708 294 T HA -0.167 4.183 4.350 0.001 0.000 0.266 294 T C 1.605 176.399 174.700 0.156 0.000 1.037 294 T CA 1.673 63.857 62.100 0.139 0.000 1.146 294 T CB -0.430 68.505 68.868 0.112 0.000 0.865 294 T HN 0.595 nan 8.240 nan 0.000 0.435 295 D N 0.918 121.437 120.400 0.198 0.000 2.097 295 D HA -0.068 4.573 4.640 0.001 0.000 0.195 295 D C 2.290 178.704 176.300 0.190 0.000 0.989 295 D CA 0.832 54.963 54.000 0.219 0.000 0.827 295 D CB -0.472 40.526 40.800 0.329 0.000 0.966 295 D HN 0.218 nan 8.370 nan 0.000 0.456 296 V N 1.663 121.699 119.914 0.203 0.000 2.407 296 V HA -0.213 3.907 4.120 0.001 0.000 0.248 296 V C 2.598 178.790 176.094 0.162 0.000 1.055 296 V CA 1.884 64.278 62.300 0.156 0.000 1.049 296 V CB -0.689 31.236 31.823 0.169 0.000 0.662 296 V HN 0.247 nan 8.190 nan 0.000 0.455 297 S N -0.277 115.518 115.700 0.157 0.000 2.447 297 S HA -0.134 4.337 4.470 0.001 0.000 0.233 297 S C 1.659 176.321 174.600 0.104 0.000 1.006 297 S CA 0.907 59.187 58.200 0.133 0.000 0.957 297 S CB -0.390 62.879 63.200 0.114 0.000 0.773 297 S HN 0.621 nan 8.310 nan 0.000 0.507 298 K N 0.845 121.309 120.400 0.106 0.000 2.476 298 K HA 0.367 4.687 4.320 0.001 0.000 0.196 298 K C 1.117 177.764 176.600 0.078 0.000 1.025 298 K CA 0.398 56.736 56.287 0.084 0.000 1.138 298 K CB 0.088 32.642 32.500 0.090 0.000 0.860 298 K HN 0.500 nan 8.250 nan 0.000 0.515 299 A N 0.013 122.889 122.820 0.093 0.000 2.390 299 A HA 0.315 4.636 4.320 0.001 0.000 0.232 299 A C 1.057 178.669 177.584 0.047 0.000 1.233 299 A CA 0.415 52.506 52.037 0.091 0.000 0.907 299 A CB 0.294 19.372 19.000 0.129 0.000 0.967 299 A HN 0.299 nan 8.150 nan 0.000 0.512 300 G N -0.576 108.226 108.800 0.002 0.000 2.131 300 G HA2 -0.140 3.821 3.960 0.001 0.000 0.201 300 G HA3 -0.140 3.821 3.960 0.001 0.000 0.201 300 G C -0.208 174.508 174.900 -0.306 0.000 1.000 300 G CA 0.067 45.088 45.100 -0.131 0.000 0.680 300 G HN 0.617 nan 8.290 nan 0.000 0.514 301 H N -0.026 119.059 119.070 0.026 0.000 2.731 301 H HA 0.711 5.268 4.556 0.001 0.000 0.368 301 H C 0.551 175.900 175.328 0.035 0.000 1.168 301 H CA 0.424 56.486 56.048 0.024 0.000 1.181 301 H CB 2.061 31.845 29.762 0.035 0.000 1.743 301 H HN 0.438 nan 8.280 nan 0.000 0.547 302 T N -1.484 113.165 114.554 0.159 0.000 2.937 302 T HA 0.314 4.665 4.350 0.001 0.000 0.283 302 T C 1.539 176.304 174.700 0.108 0.000 1.012 302 T CA -0.943 61.219 62.100 0.104 0.000 0.997 302 T CB 0.836 69.743 68.868 0.064 0.000 1.136 302 T HN 0.417 nan 8.240 nan 0.000 0.551 303 L N 0.287 121.561 121.223 0.085 0.000 2.265 303 L HA -0.054 4.286 4.340 0.001 0.000 0.215 303 L C 2.894 179.805 176.870 0.069 0.000 1.117 303 L CA 1.079 55.968 54.840 0.081 0.000 0.782 303 L CB -0.483 41.617 42.059 0.069 0.000 0.914 303 L HN 0.777 nan 8.230 nan 0.000 0.441 304 E N 0.036 120.272 120.200 0.060 0.000 2.147 304 E HA -0.270 4.080 4.350 0.001 0.000 0.199 304 E C 1.959 178.588 176.600 0.047 0.000 1.005 304 E CA 1.474 57.902 56.400 0.046 0.000 0.810 304 E CB 0.053 29.776 29.700 0.039 0.000 0.736 304 E HN 0.319 nan 8.360 nan 0.000 0.460 305 L N -0.507 120.753 121.223 0.062 0.000 2.467 305 L HA 0.171 4.512 4.340 0.001 0.000 0.213 305 L C 1.984 178.887 176.870 0.056 0.000 1.053 305 L CA 0.630 55.498 54.840 0.047 0.000 0.847 305 L CB -0.101 41.984 42.059 0.044 0.000 1.075 305 L HN -0.031 nan 8.230 nan 0.000 0.479 306 I N -0.144 120.479 120.570 0.087 0.000 2.252 306 I HA -0.211 3.959 4.170 0.001 0.000 0.245 306 I C 2.476 178.670 176.117 0.129 0.000 1.102 306 I CA 1.367 62.742 61.300 0.125 0.000 1.385 306 I CB -0.376 37.715 38.000 0.153 0.000 1.064 306 I HN 0.374 nan 8.210 nan 0.000 0.414 307 E N 1.729 121.989 120.200 0.101 0.000 2.058 307 E HA -0.213 4.138 4.350 0.001 0.000 0.194 307 E C -0.445 176.202 176.600 0.079 0.000 0.997 307 E CA 1.818 58.270 56.400 0.087 0.000 0.801 307 E CB -1.084 28.657 29.700 0.069 0.000 0.746 307 E HN 0.278 nan 8.360 nan 0.000 0.450 308 P HA -0.124 nan 4.420 nan 0.000 0.217 308 P C 1.706 179.060 177.300 0.090 0.000 1.150 308 P CA 0.870 64.007 63.100 0.062 0.000 0.832 308 P CB -0.189 31.532 31.700 0.034 0.000 0.787 309 L N -0.688 120.591 121.223 0.094 0.000 2.017 309 L HA -0.154 4.187 4.340 0.001 0.000 0.208 309 L C 2.001 178.965 176.870 0.157 0.000 1.073 309 L CA 2.010 56.935 54.840 0.141 0.000 0.745 309 L CB -1.282 40.873 42.059 0.159 0.000 0.894 309 L HN -0.137 nan 8.230 nan 0.000 0.432 310 I N -0.226 120.410 120.570 0.110 0.000 2.226 310 I HA -0.260 3.911 4.170 0.001 0.000 0.245 310 I C 2.512 178.583 176.117 -0.078 0.000 1.100 310 I CA 1.305 62.591 61.300 -0.024 0.000 1.374 310 I CB -1.262 36.783 38.000 0.075 0.000 1.057 310 I HN 0.326 nan 8.210 nan 0.000 0.413 311 K N 0.953 121.364 120.400 0.019 0.000 2.103 311 K HA -0.222 4.099 4.320 0.001 0.000 0.207 311 K C 2.119 178.718 176.600 -0.002 0.000 1.048 311 K CA 1.376 57.672 56.287 0.015 0.000 0.930 311 K CB -0.641 31.888 32.500 0.047 0.000 0.716 311 K HN 0.160 nan 8.250 nan 0.000 0.444 312 F N 1.244 121.134 119.950 -0.099 0.000 2.102 312 F HA -0.216 4.311 4.527 0.001 0.000 0.298 312 F C 1.989 177.685 175.800 -0.173 0.000 1.105 312 F CA 1.561 59.499 58.000 -0.103 0.000 1.239 312 F CB -0.282 38.674 39.000 -0.072 0.000 0.991 312 F HN 0.073 nan 8.300 nan 0.000 0.474 313 Q N 0.302 119.894 119.800 -0.345 0.000 2.096 313 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 313 Q C 2.567 178.207 176.000 -0.601 0.000 0.982 313 Q CA 1.811 57.182 55.803 -0.720 0.000 0.850 313 Q CB -1.135 26.652 28.738 -1.585 0.000 0.901 313 Q HN 0.418 nan 8.270 nan 0.000 0.422 314 V N 0.376 120.051 119.914 -0.399 0.000 2.358 314 V HA -0.176 3.944 4.120 0.001 0.000 0.246 314 V C 2.315 178.335 176.094 -0.124 0.000 1.047 314 V CA 1.948 64.185 62.300 -0.105 0.000 1.035 314 V CB -1.138 30.680 31.823 -0.009 0.000 0.658 314 V HN 0.450 nan 8.190 nan 0.000 0.452 315 G N -0.450 108.239 108.800 -0.185 0.000 2.408 315 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 315 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 315 G C 1.560 176.328 174.900 -0.221 0.000 1.150 315 G CA 0.992 45.991 45.100 -0.168 0.000 0.776 315 G HN 0.430 nan 8.290 nan 0.000 0.542 316 L N 0.275 121.272 121.223 -0.377 0.000 2.072 316 L HA 0.187 4.527 4.340 0.001 0.000 0.205 316 L C 2.556 179.325 176.870 -0.169 0.000 1.079 316 L CA 1.638 56.266 54.840 -0.352 0.000 0.752 316 L CB -0.337 41.372 42.059 -0.584 0.000 0.906 316 L HN -0.050 nan 8.230 nan 0.000 0.436 317 K N 0.299 120.621 120.400 -0.130 0.000 2.057 317 K HA -0.178 4.142 4.320 0.001 0.000 0.207 317 K C 1.982 178.574 176.600 -0.012 0.000 1.049 317 K CA 1.458 57.732 56.287 -0.022 0.000 0.931 317 K CB -0.161 32.383 32.500 0.073 0.000 0.714 317 K HN 0.398 nan 8.250 nan 0.000 0.440 318 K N 0.711 121.095 120.400 -0.026 0.000 2.519 318 K HA -0.047 4.274 4.320 0.001 0.000 0.196 318 K C 1.784 178.381 176.600 -0.006 0.000 1.041 318 K CA 0.438 56.719 56.287 -0.009 0.000 0.954 318 K CB -0.009 32.482 32.500 -0.016 0.000 0.774 318 K HN 0.134 nan 8.250 nan 0.000 0.480 319 L N 0.650 121.861 121.223 -0.021 0.000 2.509 319 L HA -0.004 4.337 4.340 0.001 0.000 0.222 319 L C -0.100 176.800 176.870 0.050 0.000 1.123 319 L CA -0.087 54.749 54.840 -0.008 0.000 0.856 319 L CB -0.379 41.656 42.059 -0.040 0.000 0.985 319 L HN 0.260 nan 8.230 nan 0.000 0.456 320 N N 1.635 120.370 118.700 0.057 0.000 2.699 320 N HA -0.192 4.549 4.740 0.001 0.000 0.256 320 N C -0.135 175.479 175.510 0.173 0.000 0.993 320 N CA 0.715 53.826 53.050 0.101 0.000 0.759 320 N CB -1.329 37.230 38.487 0.120 0.000 0.906 320 N HN 0.334 nan 8.380 nan 0.000 0.541 321 L N 0.531 121.832 121.223 0.130 0.000 2.483 321 L HA 0.051 4.391 4.340 0.001 0.000 0.275 321 L C 1.438 178.456 176.870 0.245 0.000 1.220 321 L CA 0.181 55.125 54.840 0.173 0.000 0.833 321 L CB 0.228 42.357 42.059 0.117 0.000 1.102 321 L HN 0.241 nan 8.230 nan 0.000 0.490 322 H N 0.940 120.101 119.070 0.152 0.000 2.629 322 H HA -0.021 4.536 4.556 0.001 0.000 0.357 322 H C 0.622 175.974 175.328 0.040 0.000 1.121 322 H CA -0.452 55.648 56.048 0.085 0.000 1.406 322 H CB 1.368 31.227 29.762 0.162 0.000 1.456 322 H HN 0.665 nan 8.280 nan 0.000 0.579 323 E N 2.085 122.365 120.200 0.133 0.000 2.187 323 E HA -0.269 4.081 4.350 0.001 0.000 0.199 323 E C 1.052 177.676 176.600 0.039 0.000 1.004 323 E CA 1.533 57.979 56.400 0.077 0.000 0.813 323 E CB 0.209 29.965 29.700 0.093 0.000 0.736 323 E HN 0.616 nan 8.360 nan 0.000 0.468 324 E N 0.525 120.713 120.200 -0.021 0.000 2.077 324 E HA -0.190 4.160 4.350 0.001 0.000 0.193 324 E C 1.868 178.323 176.600 -0.243 0.000 0.989 324 E CA 1.587 57.850 56.400 -0.228 0.000 0.800 324 E CB -0.020 29.309 29.700 -0.617 0.000 0.746 324 E HN 0.381 nan 8.360 nan 0.000 0.452 325 E N -0.845 119.271 120.200 -0.140 0.000 2.107 325 E HA -0.175 4.175 4.350 0.001 0.000 0.191 325 E C 1.889 178.492 176.600 0.006 0.000 0.982 325 E CA 0.945 57.318 56.400 -0.046 0.000 0.809 325 E CB -0.113 29.628 29.700 0.069 0.000 0.756 325 E HN 0.326 nan 8.360 nan 0.000 0.459 326 H N 0.695 119.716 119.070 -0.081 0.000 2.321 326 H HA -0.120 4.436 4.556 0.001 0.000 0.300 326 H C 2.056 177.275 175.328 -0.181 0.000 1.087 326 H CA 2.029 58.001 56.048 -0.126 0.000 1.319 326 H CB -0.110 29.559 29.762 -0.156 0.000 1.379 326 H HN 0.111 nan 8.280 nan 0.000 0.501 327 V N -1.296 118.509 119.914 -0.181 0.000 2.453 327 V HA -0.112 4.008 4.120 0.001 0.000 0.247 327 V C 2.443 178.526 176.094 -0.018 0.000 1.048 327 V CA 1.631 63.820 62.300 -0.186 0.000 1.049 327 V CB -0.912 30.880 31.823 -0.051 0.000 0.672 327 V HN 0.349 nan 8.190 nan 0.000 0.457 328 L N -0.678 120.521 121.223 -0.040 0.000 2.093 328 L HA -0.066 4.274 4.340 0.001 0.000 0.208 328 L C 2.545 179.418 176.870 0.005 0.000 1.085 328 L CA 1.583 56.422 54.840 -0.003 0.000 0.755 328 L CB -0.498 41.549 42.059 -0.020 0.000 0.904 328 L HN 0.375 nan 8.230 nan 0.000 0.435 329 L N -0.525 120.673 121.223 -0.042 0.000 2.046 329 L HA -0.218 4.123 4.340 0.001 0.000 0.208 329 L C 2.435 179.271 176.870 -0.056 0.000 1.077 329 L CA 1.822 56.635 54.840 -0.045 0.000 0.747 329 L CB -0.333 41.686 42.059 -0.067 0.000 0.896 329 L HN 0.176 nan 8.230 nan 0.000 0.432 330 M N -1.289 118.230 119.600 -0.135 0.000 2.159 330 M HA -0.179 4.301 4.480 0.001 0.000 0.263 330 M C 2.256 178.621 176.300 0.108 0.000 1.063 330 M CA 1.702 56.934 55.300 -0.114 0.000 1.110 330 M CB -0.554 31.806 32.600 -0.399 0.000 1.374 330 M HN 0.441 nan 8.290 nan 0.000 0.411 331 A N 0.613 123.557 122.820 0.207 0.000 1.898 331 A HA -0.116 4.205 4.320 0.001 0.000 0.216 331 A C 2.033 179.671 177.584 0.089 0.000 1.181 331 A CA 1.356 53.498 52.037 0.175 0.000 0.620 331 A CB -0.824 18.224 19.000 0.080 0.000 0.819 331 A HN 0.442 nan 8.150 nan 0.000 0.442 332 I N -0.752 119.857 120.570 0.066 0.000 2.286 332 I HA -0.292 3.879 4.170 0.001 0.000 0.248 332 I C 2.686 178.832 176.117 0.047 0.000 1.115 332 I CA 1.207 62.541 61.300 0.056 0.000 1.392 332 I CB -0.376 37.657 38.000 0.054 0.000 1.065 332 I HN 0.580 nan 8.210 nan 0.000 0.418 333 C N 1.200 120.520 119.300 0.035 0.000 2.429 333 C HA -0.136 4.325 4.460 0.001 0.000 0.277 333 C C 2.710 177.723 174.990 0.039 0.000 1.262 333 C CA 0.748 59.779 59.018 0.021 0.000 1.733 333 C CB -0.847 26.892 27.740 -0.001 0.000 2.010 333 C HN 0.411 nan 8.230 nan 0.000 0.483 334 I N 0.919 121.530 120.570 0.068 0.000 2.202 334 I HA -0.079 4.092 4.170 0.001 0.000 0.242 334 I C 1.075 177.270 176.117 0.130 0.000 1.091 334 I CA 1.205 62.563 61.300 0.097 0.000 1.368 334 I CB -0.252 37.809 38.000 0.101 0.000 1.058 334 I HN 0.092 nan 8.210 nan 0.000 0.410 335 V N 1.922 121.912 119.914 0.126 0.000 2.056 335 V HA 0.121 4.241 4.120 0.001 0.000 0.267 335 V C -0.001 176.135 176.094 0.069 0.000 1.535 335 V CA -0.001 62.372 62.300 0.122 0.000 1.475 335 V CB -0.735 31.165 31.823 0.128 0.000 1.441 335 V HN 0.153 nan 8.190 nan 0.000 0.500 336 S N 5.103 120.835 115.700 0.054 0.000 2.422 336 S HA 0.345 4.815 4.470 0.001 0.000 0.308 336 S C -1.199 173.413 174.600 0.021 0.000 1.097 336 S CA -0.921 57.298 58.200 0.032 0.000 1.099 336 S CB 1.753 64.965 63.200 0.020 0.000 0.976 336 S HN 0.475 nan 8.310 nan 0.000 0.471 337 P HA -0.077 nan 4.420 nan 0.000 0.230 337 P C 0.441 177.742 177.300 0.002 0.000 1.158 337 P CA 0.849 63.952 63.100 0.006 0.000 0.769 337 P CB 0.095 31.799 31.700 0.007 0.000 0.807 338 D N -1.497 118.905 120.400 0.003 0.000 2.349 338 D HA -0.007 4.633 4.640 0.001 0.000 0.214 338 D C 0.498 176.796 176.300 -0.004 0.000 1.063 338 D CA -0.123 53.876 54.000 -0.002 0.000 0.847 338 D CB -0.199 40.599 40.800 -0.003 0.000 0.933 338 D HN -0.042 nan 8.370 nan 0.000 0.513 339 R N 2.454 122.953 120.500 -0.002 0.000 2.570 339 R HA 0.196 4.536 4.340 0.001 0.000 0.277 339 R C -2.011 174.286 176.300 -0.004 0.000 1.039 339 R CA -1.345 54.754 56.100 -0.003 0.000 1.065 339 R CB -0.501 29.801 30.300 0.004 0.000 0.964 339 R HN 0.228 nan 8.270 nan 0.000 0.428 340 P HA -0.010 nan 4.420 nan 0.000 0.269 340 P C 0.556 177.854 177.300 -0.004 0.000 1.209 340 P CA 0.379 63.476 63.100 -0.005 0.000 0.776 340 P CB 0.604 32.300 31.700 -0.005 0.000 0.876 341 G N 0.856 109.653 108.800 -0.005 0.000 2.176 341 G HA2 -0.212 3.748 3.960 0.001 0.000 0.253 341 G HA3 -0.212 3.748 3.960 0.001 0.000 0.253 341 G C 0.033 174.927 174.900 -0.009 0.000 0.979 341 G CA -0.019 45.078 45.100 -0.005 0.000 0.641 341 G HN 0.553 nan 8.290 nan 0.000 0.530 342 V N 1.870 121.778 119.914 -0.010 0.000 2.572 342 V HA 0.251 4.371 4.120 0.001 0.000 0.291 342 V C 1.396 177.479 176.094 -0.018 0.000 1.039 342 V CA 0.309 62.600 62.300 -0.016 0.000 1.055 342 V CB 1.591 33.405 31.823 -0.014 0.000 0.969 342 V HN 0.356 nan 8.190 nan 0.000 0.482 343 Q N 2.160 121.945 119.800 -0.025 0.000 2.103 343 Q HA 0.047 4.387 4.340 0.001 0.000 0.193 343 Q C 0.960 176.945 176.000 -0.025 0.000 0.986 343 Q CA 0.593 56.382 55.803 -0.024 0.000 0.834 343 Q CB -0.192 28.530 28.738 -0.027 0.000 0.915 343 Q HN 0.786 nan 8.270 nan 0.000 0.483 344 D N 1.047 121.426 120.400 -0.034 0.000 2.801 344 D HA 0.213 4.853 4.640 0.001 0.000 0.232 344 D C 0.663 176.945 176.300 -0.031 0.000 1.128 344 D CA -0.024 53.957 54.000 -0.033 0.000 1.003 344 D CB 0.140 40.915 40.800 -0.042 0.000 1.110 344 D HN 0.211 nan 8.370 nan 0.000 0.477 345 A N 2.311 125.118 122.820 -0.022 0.000 2.024 345 A HA -0.201 4.119 4.320 0.001 0.000 0.220 345 A C 2.098 179.674 177.584 -0.012 0.000 1.164 345 A CA 1.139 53.166 52.037 -0.016 0.000 0.643 345 A CB -0.112 18.882 19.000 -0.011 0.000 0.806 345 A HN 0.370 nan 8.150 nan 0.000 0.451 346 K N -1.098 119.295 120.400 -0.013 0.000 2.155 346 K HA -0.023 4.297 4.320 0.001 0.000 0.203 346 K C 1.867 178.461 176.600 -0.011 0.000 1.052 346 K CA 1.104 57.386 56.287 -0.009 0.000 0.948 346 K CB -0.282 32.213 32.500 -0.009 0.000 0.728 346 K HN 0.417 nan 8.250 nan 0.000 0.448 347 L N 1.118 122.329 121.223 -0.019 0.000 2.056 347 L HA -0.123 4.218 4.340 0.001 0.000 0.207 347 L C 2.002 178.859 176.870 -0.022 0.000 1.078 347 L CA 1.377 56.203 54.840 -0.023 0.000 0.749 347 L CB -0.279 41.757 42.059 -0.038 0.000 0.901 347 L HN -0.150 nan 8.230 nan 0.000 0.433 348 V N -0.127 119.771 119.914 -0.026 0.000 2.392 348 V HA -0.319 3.801 4.120 0.001 0.000 0.249 348 V C 2.590 178.687 176.094 0.005 0.000 1.059 348 V CA 2.083 64.373 62.300 -0.016 0.000 1.051 348 V CB -0.704 31.108 31.823 -0.017 0.000 0.658 348 V HN 0.598 nan 8.190 nan 0.000 0.455 349 E N 0.060 120.262 120.200 0.004 0.000 2.072 349 E HA -0.187 4.164 4.350 0.001 0.000 0.191 349 E C 2.267 178.876 176.600 0.015 0.000 0.985 349 E CA 1.189 57.597 56.400 0.013 0.000 0.801 349 E CB -0.223 29.483 29.700 0.010 0.000 0.750 349 E HN 0.570 nan 8.360 nan 0.000 0.452 350 A N 1.068 123.893 122.820 0.008 0.000 1.902 350 A HA -0.171 4.149 4.320 0.001 0.000 0.217 350 A C 2.146 179.739 177.584 0.016 0.000 1.181 350 A CA 1.322 53.365 52.037 0.010 0.000 0.623 350 A CB -0.627 18.375 19.000 0.003 0.000 0.818 350 A HN 0.321 nan 8.150 nan 0.000 0.443 351 I N -0.787 119.793 120.570 0.016 0.000 2.179 351 I HA -0.307 3.863 4.170 0.001 0.000 0.242 351 I C 2.844 178.983 176.117 0.037 0.000 1.088 351 I CA 1.862 63.178 61.300 0.027 0.000 1.357 351 I CB -0.434 37.584 38.000 0.029 0.000 1.051 351 I HN 0.529 nan 8.210 nan 0.000 0.409 352 Q N 0.921 120.745 119.800 0.040 0.000 2.050 352 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 352 Q C 1.802 177.831 176.000 0.049 0.000 0.980 352 Q CA 1.900 57.733 55.803 0.049 0.000 0.840 352 Q CB 0.028 28.795 28.738 0.049 0.000 0.898 352 Q HN 0.419 nan 8.270 nan 0.000 0.424 353 D N 0.114 120.537 120.400 0.040 0.000 2.133 353 D HA -0.227 4.413 4.640 0.001 0.000 0.195 353 D C 1.894 178.212 176.300 0.030 0.000 0.997 353 D CA 1.477 55.498 54.000 0.035 0.000 0.840 353 D CB -0.275 40.539 40.800 0.023 0.000 0.947 353 D HN 0.283 nan 8.370 nan 0.000 0.452 354 R N 0.428 120.945 120.500 0.029 0.000 2.105 354 R HA -0.087 4.254 4.340 0.001 0.000 0.239 354 R C 2.335 178.655 176.300 0.033 0.000 1.135 354 R CA 0.891 57.008 56.100 0.028 0.000 0.967 354 R CB -0.216 30.101 30.300 0.029 0.000 0.861 354 R HN 0.198 nan 8.270 nan 0.000 0.442 355 L N -0.282 120.964 121.223 0.039 0.000 2.072 355 L HA -0.051 4.290 4.340 0.001 0.000 0.205 355 L C 2.462 179.368 176.870 0.060 0.000 1.079 355 L CA 1.144 56.010 54.840 0.043 0.000 0.752 355 L CB -0.421 41.664 42.059 0.044 0.000 0.906 355 L HN 0.190 nan 8.230 nan 0.000 0.436 356 S N 0.258 116.003 115.700 0.075 0.000 2.359 356 S HA -0.160 4.311 4.470 0.001 0.000 0.224 356 S C 1.768 176.372 174.600 0.007 0.000 1.035 356 S CA 1.394 59.657 58.200 0.106 0.000 1.018 356 S CB -0.382 62.895 63.200 0.128 0.000 0.876 356 S HN 0.432 nan 8.310 nan 0.000 0.448 357 N N 0.969 119.662 118.700 -0.013 0.000 2.166 357 N HA -0.064 4.676 4.740 0.001 0.000 0.186 357 N C 1.784 177.290 175.510 -0.006 0.000 1.019 357 N CA 1.367 54.392 53.050 -0.041 0.000 0.856 357 N CB -0.723 37.752 38.487 -0.020 0.000 0.993 357 N HN 0.357 nan 8.380 nan 0.000 0.426 358 T N 2.010 116.582 114.554 0.030 0.000 2.708 358 T HA -0.108 4.242 4.350 0.001 0.000 0.266 358 T C 2.000 176.759 174.700 0.098 0.000 1.037 358 T CA 0.650 62.787 62.100 0.062 0.000 1.146 358 T CB -0.348 68.553 68.868 0.055 0.000 0.865 358 T HN 0.090 nan 8.240 nan 0.000 0.435 359 L N 1.357 122.632 121.223 0.086 0.000 1.989 359 L HA -0.131 4.210 4.340 0.001 0.000 0.211 359 L C 2.458 179.405 176.870 0.130 0.000 1.071 359 L CA 1.829 56.750 54.840 0.135 0.000 0.749 359 L CB -0.893 41.269 42.059 0.173 0.000 0.890 359 L HN 0.277 nan 8.230 nan 0.000 0.431 360 Q N -1.236 118.542 119.800 -0.037 0.000 2.096 360 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 360 Q C 1.991 177.967 176.000 -0.040 0.000 0.982 360 Q CA 2.288 57.991 55.803 -0.167 0.000 0.850 360 Q CB -0.476 28.008 28.738 -0.423 0.000 0.901 360 Q HN 0.574 nan 8.270 nan 0.000 0.422 361 T N 0.238 114.791 114.554 -0.001 0.000 2.777 361 T HA -0.181 4.170 4.350 0.001 0.000 0.266 361 T C 1.479 176.216 174.700 0.061 0.000 1.040 361 T CA 1.216 63.329 62.100 0.021 0.000 1.141 361 T CB -0.453 68.433 68.868 0.031 0.000 0.868 361 T HN 0.363 nan 8.240 nan 0.000 0.444 362 Y N 1.719 122.034 120.300 0.024 0.000 2.165 362 Y HA -0.132 4.418 4.550 0.001 0.000 0.286 362 Y C 1.991 177.936 175.900 0.074 0.000 1.155 362 Y CA 1.035 59.169 58.100 0.057 0.000 1.164 362 Y CB -0.484 38.019 38.460 0.073 0.000 0.978 362 Y HN 0.174 nan 8.280 nan 0.000 0.513 363 I N -0.017 120.651 120.570 0.165 0.000 2.226 363 I HA -0.330 3.840 4.170 0.001 0.000 0.245 363 I C 2.431 178.544 176.117 -0.007 0.000 1.100 363 I CA 1.589 62.944 61.300 0.092 0.000 1.374 363 I CB -0.416 37.640 38.000 0.093 0.000 1.057 363 I HN 0.190 nan 8.210 nan 0.000 0.413 364 R N -0.333 120.157 120.500 -0.017 0.000 2.115 364 R HA -0.111 4.229 4.340 0.001 0.000 0.230 364 R C 2.266 178.538 176.300 -0.046 0.000 1.111 364 R CA 1.481 57.566 56.100 -0.024 0.000 0.976 364 R CB -0.333 29.954 30.300 -0.022 0.000 0.870 364 R HN 0.431 nan 8.270 nan 0.000 0.445 365 C N -0.640 118.604 119.300 -0.093 0.000 2.524 365 C HA 0.193 4.654 4.460 0.001 0.000 0.284 365 C C 2.036 176.927 174.990 -0.165 0.000 1.346 365 C CA -0.040 58.913 59.018 -0.109 0.000 1.739 365 C CB -0.097 27.587 27.740 -0.094 0.000 2.119 365 C HN 0.367 nan 8.230 nan 0.000 0.501 366 R N -0.220 120.072 120.500 -0.347 0.000 2.365 366 R HA 0.178 4.518 4.340 0.001 0.000 0.223 366 R C 0.050 176.266 176.300 -0.140 0.000 0.899 366 R CA 0.152 56.039 56.100 -0.355 0.000 1.059 366 R CB -0.580 29.264 30.300 -0.761 0.000 1.086 366 R HN 0.633 nan 8.270 nan 0.000 0.522 367 H N 2.218 121.177 119.070 -0.184 0.000 2.581 367 H HA 0.296 4.853 4.556 0.001 0.000 0.308 367 H C -2.321 172.995 175.328 -0.020 0.000 1.040 367 H CA -1.958 54.049 56.048 -0.068 0.000 1.231 367 H CB 1.509 31.160 29.762 -0.184 0.000 1.396 367 H HN -0.163 nan 8.280 nan 0.000 0.467 368 P HA 0.097 nan 4.420 nan 0.000 0.276 368 P C -2.605 174.801 177.300 0.177 0.000 1.230 368 P CA -1.348 61.839 63.100 0.145 0.000 0.776 368 P CB 0.671 32.425 31.700 0.091 0.000 0.888 369 P HA 0.107 nan 4.420 nan 0.000 0.272 369 P C -1.659 175.686 177.300 0.073 0.000 1.230 369 P CA -1.139 62.010 63.100 0.081 0.000 0.788 369 P CB -0.008 31.720 31.700 0.047 0.000 0.949 370 P HA -0.016 nan 4.420 nan 0.000 0.231 370 P C 1.658 179.007 177.300 0.082 0.000 1.168 370 P CA 0.749 63.879 63.100 0.051 0.000 0.779 370 P CB -0.506 31.204 31.700 0.017 0.000 0.844 371 G N 1.675 110.540 108.800 0.109 0.000 2.517 371 G HA2 -0.286 3.675 3.960 0.001 0.000 0.222 371 G HA3 -0.286 3.675 3.960 0.001 0.000 0.222 371 G C 1.614 176.434 174.900 -0.133 0.000 1.109 371 G CA 1.274 46.432 45.100 0.098 0.000 0.746 371 G HN 0.515 nan 8.290 nan 0.000 0.576 372 S N -0.696 114.947 115.700 -0.095 0.000 2.558 372 S HA 0.068 4.539 4.470 0.001 0.000 0.217 372 S C 0.947 175.515 174.600 -0.054 0.000 0.975 372 S CA -0.252 57.825 58.200 -0.206 0.000 0.912 372 S CB -0.189 62.972 63.200 -0.064 0.000 0.776 372 S HN 0.447 nan 8.310 nan 0.000 0.526 373 H N 3.003 122.028 119.070 -0.076 0.000 3.226 373 H HA 0.158 4.715 4.556 0.001 0.000 0.260 373 H C 0.503 175.807 175.328 -0.041 0.000 0.967 373 H CA 0.974 56.998 56.048 -0.041 0.000 1.435 373 H CB -0.657 29.091 29.762 -0.024 0.000 1.533 373 H HN 0.421 nan 8.280 nan 0.000 0.525 374 Q N 2.414 122.000 119.800 -0.357 0.000 2.461 374 Q HA -0.262 4.078 4.340 0.001 0.000 0.273 374 Q C 1.093 176.993 176.000 -0.167 0.000 1.163 374 Q CA 0.598 56.218 55.803 -0.304 0.000 0.929 374 Q CB -1.083 27.360 28.738 -0.492 0.000 1.334 374 Q HN 0.647 nan 8.270 nan 0.000 0.499 375 L N -0.739 120.412 121.223 -0.121 0.000 2.083 375 L HA -0.152 4.188 4.340 0.001 0.000 0.209 375 L C 1.829 178.669 176.870 -0.049 0.000 1.083 375 L CA 2.371 57.141 54.840 -0.117 0.000 0.752 375 L CB -0.423 41.510 42.059 -0.210 0.000 0.899 375 L HN 0.472 nan 8.230 nan 0.000 0.433 376 Y N 0.190 120.434 120.300 -0.093 0.000 2.145 376 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 376 Y C 2.386 178.255 175.900 -0.051 0.000 1.145 376 Y CA 1.735 59.803 58.100 -0.054 0.000 1.148 376 Y CB -0.631 37.808 38.460 -0.035 0.000 0.981 376 Y HN 0.230 nan 8.280 nan 0.000 0.507 377 A N 0.303 123.064 122.820 -0.098 0.000 1.933 377 A HA -0.197 4.123 4.320 0.001 0.000 0.218 377 A C 2.191 179.663 177.584 -0.186 0.000 1.175 377 A CA 1.958 53.899 52.037 -0.160 0.000 0.628 377 A CB -0.542 18.421 19.000 -0.063 0.000 0.814 377 A HN 0.540 nan 8.150 nan 0.000 0.444 378 K N -1.069 119.239 120.400 -0.153 0.000 2.155 378 K HA 0.047 4.367 4.320 0.001 0.000 0.203 378 K C 1.985 178.504 176.600 -0.135 0.000 1.052 378 K CA 1.350 57.561 56.287 -0.126 0.000 0.948 378 K CB -0.201 32.234 32.500 -0.108 0.000 0.728 378 K HN 0.507 nan 8.250 nan 0.000 0.448 379 M N 0.349 119.843 119.600 -0.177 0.000 2.200 379 M HA -0.087 4.393 4.480 0.001 0.000 0.265 379 M C 1.783 177.971 176.300 -0.186 0.000 1.066 379 M CA 1.020 56.225 55.300 -0.159 0.000 1.127 379 M CB -0.051 32.461 32.600 -0.147 0.000 1.379 379 M HN 0.043 nan 8.290 nan 0.000 0.420 380 I N 0.354 120.729 120.570 -0.324 0.000 2.394 380 I HA -0.230 3.940 4.170 0.001 0.000 0.251 380 I C 2.409 178.445 176.117 -0.136 0.000 1.136 380 I CA 1.459 62.594 61.300 -0.275 0.000 1.425 380 I CB -1.345 36.416 38.000 -0.398 0.000 1.079 380 I HN 0.348 nan 8.210 nan 0.000 0.425 381 Q N 1.483 121.213 119.800 -0.116 0.000 2.167 381 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 381 Q C 2.010 178.017 176.000 0.011 0.000 0.970 381 Q CA 1.561 57.333 55.803 -0.052 0.000 0.855 381 Q CB -0.014 28.694 28.738 -0.051 0.000 0.911 381 Q HN 0.165 nan 8.270 nan 0.000 0.438 382 K N 0.097 120.517 120.400 0.034 0.000 2.148 382 K HA -0.044 4.277 4.320 0.001 0.000 0.204 382 K C 2.017 178.734 176.600 0.195 0.000 1.050 382 K CA 0.879 57.289 56.287 0.206 0.000 0.942 382 K CB -0.411 32.183 32.500 0.156 0.000 0.724 382 K HN 0.333 nan 8.250 nan 0.000 0.446 383 L N 0.318 121.575 121.223 0.056 0.000 2.083 383 L HA -0.139 4.202 4.340 0.001 0.000 0.209 383 L C 2.489 179.345 176.870 -0.024 0.000 1.083 383 L CA 1.191 56.034 54.840 0.005 0.000 0.752 383 L CB -0.634 41.410 42.059 -0.025 0.000 0.899 383 L HN 0.079 nan 8.230 nan 0.000 0.433 384 A N -0.014 122.796 122.820 -0.016 0.000 1.902 384 A HA -0.222 4.098 4.320 0.001 0.000 0.217 384 A C 1.883 179.447 177.584 -0.033 0.000 1.181 384 A CA 1.922 53.943 52.037 -0.026 0.000 0.623 384 A CB -0.497 18.491 19.000 -0.020 0.000 0.818 384 A HN 0.334 nan 8.150 nan 0.000 0.443 385 D N 0.102 120.503 120.400 0.001 0.000 2.144 385 D HA -0.117 4.523 4.640 0.001 0.000 0.199 385 D C 1.838 178.022 176.300 -0.193 0.000 0.984 385 D CA 0.933 54.922 54.000 -0.018 0.000 0.834 385 D CB -0.340 40.563 40.800 0.172 0.000 0.955 385 D HN 0.462 nan 8.370 nan 0.000 0.465 386 L N 0.384 121.452 121.223 -0.258 0.000 2.141 386 L HA -0.114 4.227 4.340 0.001 0.000 0.209 386 L C 2.415 179.150 176.870 -0.225 0.000 1.094 386 L CA 0.742 55.361 54.840 -0.369 0.000 0.763 386 L CB -0.151 41.732 42.059 -0.293 0.000 0.908 386 L HN -0.068 nan 8.230 nan 0.000 0.437 387 R N -0.296 120.120 120.500 -0.140 0.000 2.096 387 R HA -0.065 4.275 4.340 0.001 0.000 0.235 387 R C 2.396 178.638 176.300 -0.097 0.000 1.127 387 R CA 1.323 57.361 56.100 -0.102 0.000 0.968 387 R CB -1.021 29.239 30.300 -0.067 0.000 0.861 387 R HN 0.305 nan 8.270 nan 0.000 0.440 388 S N 1.393 117.035 115.700 -0.096 0.000 2.368 388 S HA 0.003 4.474 4.470 0.001 0.000 0.224 388 S C 2.136 176.682 174.600 -0.091 0.000 1.029 388 S CA 0.789 58.944 58.200 -0.076 0.000 0.988 388 S CB -0.165 63.000 63.200 -0.058 0.000 0.838 388 S HN 0.183 nan 8.310 nan 0.000 0.462 389 L N 1.764 122.898 121.223 -0.148 0.000 2.056 389 L HA -0.101 4.239 4.340 0.001 0.000 0.207 389 L C 2.564 179.357 176.870 -0.128 0.000 1.078 389 L CA 0.923 55.667 54.840 -0.160 0.000 0.749 389 L CB -0.635 41.252 42.059 -0.286 0.000 0.901 389 L HN 0.291 nan 8.230 nan 0.000 0.433 390 N N 0.567 119.174 118.700 -0.155 0.000 2.084 390 N HA -0.259 4.481 4.740 0.001 0.000 0.190 390 N C 1.784 177.259 175.510 -0.059 0.000 1.030 390 N CA 1.784 54.751 53.050 -0.138 0.000 0.849 390 N CB 0.008 38.407 38.487 -0.147 0.000 1.012 390 N HN 0.394 nan 8.380 nan 0.000 0.423 391 E N 0.180 120.346 120.200 -0.057 0.000 2.038 391 E HA -0.250 4.100 4.350 0.001 0.000 0.195 391 E C 1.645 178.234 176.600 -0.019 0.000 1.000 391 E CA 1.509 57.888 56.400 -0.035 0.000 0.803 391 E CB -0.201 29.477 29.700 -0.036 0.000 0.750 391 E HN 0.309 nan 8.360 nan 0.000 0.448 392 E N 0.091 120.280 120.200 -0.017 0.000 2.150 392 E HA -0.229 4.121 4.350 0.001 0.000 0.193 392 E C 1.960 178.565 176.600 0.009 0.000 0.985 392 E CA 1.469 57.866 56.400 -0.004 0.000 0.814 392 E CB -0.364 29.334 29.700 -0.003 0.000 0.752 392 E HN 0.444 nan 8.360 nan 0.000 0.466 393 H N -0.461 118.559 119.070 -0.084 0.000 2.353 393 H HA -0.009 4.548 4.556 0.001 0.000 0.300 393 H C 1.855 177.164 175.328 -0.032 0.000 1.090 393 H CA 1.760 57.751 56.048 -0.094 0.000 1.327 393 H CB 0.024 29.644 29.762 -0.236 0.000 1.383 393 H HN 0.176 nan 8.280 nan 0.000 0.508 394 S N 0.454 116.144 115.700 -0.016 0.000 2.383 394 S HA -0.110 4.361 4.470 0.001 0.000 0.229 394 S C 2.089 176.686 174.600 -0.006 0.000 1.030 394 S CA 1.257 59.450 58.200 -0.012 0.000 1.002 394 S CB 0.021 63.222 63.200 0.001 0.000 0.829 394 S HN 0.477 nan 8.310 nan 0.000 0.467 395 K N 0.891 121.276 120.400 -0.024 0.000 2.025 395 K HA -0.032 4.289 4.320 0.001 0.000 0.207 395 K C 2.412 178.986 176.600 -0.042 0.000 1.049 395 K CA 1.059 57.327 56.287 -0.031 0.000 0.933 395 K CB -0.173 32.310 32.500 -0.028 0.000 0.714 395 K HN 0.374 nan 8.250 nan 0.000 0.438 396 Q N -0.416 119.364 119.800 -0.033 0.000 2.167 396 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 396 Q C 1.887 177.834 176.000 -0.088 0.000 0.970 396 Q CA 1.181 56.963 55.803 -0.036 0.000 0.855 396 Q CB -0.094 28.703 28.738 0.098 0.000 0.911 396 Q HN 0.342 nan 8.270 nan 0.000 0.438 397 Y N 1.413 121.586 120.300 -0.211 0.000 2.181 397 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 397 Y C 2.134 177.982 175.900 -0.086 0.000 1.146 397 Y CA 1.474 59.464 58.100 -0.183 0.000 1.164 397 Y CB 0.030 38.338 38.460 -0.253 0.000 0.982 397 Y HN -0.096 nan 8.280 nan 0.000 0.515 398 R N -0.664 119.782 120.500 -0.091 0.000 2.083 398 R HA -0.201 4.139 4.340 0.001 0.000 0.237 398 R C 2.714 178.907 176.300 -0.179 0.000 1.137 398 R CA 1.609 57.625 56.100 -0.140 0.000 0.951 398 R CB -0.745 29.504 30.300 -0.085 0.000 0.851 398 R HN 0.354 nan 8.270 nan 0.000 0.434 399 S N 0.983 116.594 115.700 -0.149 0.000 2.348 399 S HA -0.144 4.326 4.470 0.001 0.000 0.221 399 S C 1.953 176.512 174.600 -0.068 0.000 1.033 399 S CA 1.279 59.423 58.200 -0.094 0.000 1.010 399 S CB -0.266 62.882 63.200 -0.088 0.000 0.891 399 S HN 0.367 nan 8.310 nan 0.000 0.442 400 L N 1.593 122.705 121.223 -0.185 0.000 2.012 400 L HA -0.087 4.253 4.340 0.001 0.000 0.210 400 L C 2.278 179.027 176.870 -0.202 0.000 1.073 400 L CA 2.101 56.814 54.840 -0.211 0.000 0.748 400 L CB -0.598 41.279 42.059 -0.305 0.000 0.891 400 L HN 0.591 nan 8.230 nan 0.000 0.431 401 S N -1.261 114.226 115.700 -0.354 0.000 2.650 401 S HA -0.114 4.357 4.470 0.001 0.000 0.219 401 S C 1.682 176.235 174.600 -0.079 0.000 0.960 401 S CA -0.010 58.003 58.200 -0.312 0.000 0.925 401 S CB -0.881 61.929 63.200 -0.650 0.000 0.775 401 S HN 0.578 nan 8.310 nan 0.000 0.525 402 F N 1.876 121.705 119.950 -0.201 0.000 2.051 402 F HA -0.012 4.516 4.527 0.001 0.000 0.296 402 F C 1.312 177.054 175.800 -0.097 0.000 1.122 402 F CA 0.504 58.427 58.000 -0.128 0.000 1.201 402 F CB -0.050 38.886 39.000 -0.106 0.000 0.978 402 F HN 0.260 nan 8.300 nan 0.000 0.472 403 Q N 1.588 121.284 119.800 -0.174 0.000 2.286 403 Q HA 0.033 4.374 4.340 0.001 0.000 0.267 403 Q C -1.753 174.155 176.000 -0.152 0.000 1.028 403 Q CA -1.592 54.043 55.803 -0.280 0.000 0.901 403 Q CB 1.119 29.724 28.738 -0.221 0.000 1.183 403 Q HN 0.163 nan 8.270 nan 0.000 0.392 404 P HA -0.263 nan 4.420 nan 0.000 0.218 404 P C 0.935 178.193 177.300 -0.071 0.000 1.146 404 P CA 1.251 64.301 63.100 -0.084 0.000 0.813 404 P CB 0.213 31.866 31.700 -0.078 0.000 0.778 405 E N -0.535 119.615 120.200 -0.083 0.000 2.118 405 E HA -0.227 4.124 4.350 0.001 0.000 0.195 405 E C 1.455 178.023 176.600 -0.053 0.000 0.992 405 E CA 1.244 57.606 56.400 -0.063 0.000 0.804 405 E CB -0.275 29.384 29.700 -0.068 0.000 0.741 405 E HN 0.201 nan 8.360 nan 0.000 0.458 406 N N 0.226 118.888 118.700 -0.064 0.000 2.336 406 N HA -0.092 4.648 4.740 0.001 0.000 0.177 406 N C 2.004 177.484 175.510 -0.050 0.000 1.018 406 N CA 1.250 54.266 53.050 -0.057 0.000 0.878 406 N CB -0.165 38.278 38.487 -0.074 0.000 0.997 406 N HN 0.230 nan 8.380 nan 0.000 0.433 407 S N 0.705 116.370 115.700 -0.057 0.000 2.442 407 S HA -0.061 4.409 4.470 0.001 0.000 0.236 407 S C 1.887 176.478 174.600 -0.015 0.000 1.007 407 S CA 0.496 58.673 58.200 -0.038 0.000 0.965 407 S CB -0.243 62.935 63.200 -0.037 0.000 0.773 407 S HN 0.213 nan 8.310 nan 0.000 0.504 408 M N 0.511 120.097 119.600 -0.023 0.000 2.374 408 M HA 0.052 4.532 4.480 0.001 0.000 0.264 408 M C 1.124 177.417 176.300 -0.012 0.000 1.067 408 M CA 1.084 56.374 55.300 -0.017 0.000 1.103 408 M CB -0.012 32.575 32.600 -0.022 0.000 1.402 408 M HN 0.128 nan 8.290 nan 0.000 0.444 409 K N 0.331 120.724 120.400 -0.012 0.000 2.418 409 K HA 0.202 4.522 4.320 0.001 0.000 0.195 409 K C 0.830 177.424 176.600 -0.009 0.000 1.035 409 K CA 0.311 56.594 56.287 -0.008 0.000 1.003 409 K CB -0.179 32.317 32.500 -0.006 0.000 0.793 409 K HN 0.378 nan 8.250 nan 0.000 0.494 410 L N 0.471 121.692 121.223 -0.002 0.000 2.682 410 L HA 0.182 4.522 4.340 0.001 0.000 0.209 410 L C 1.076 177.928 176.870 -0.029 0.000 1.195 410 L CA -0.479 54.359 54.840 -0.003 0.000 0.869 410 L CB 0.031 42.120 42.059 0.049 0.000 1.599 410 L HN 0.011 nan 8.230 nan 0.000 0.518 411 T N -4.651 109.872 114.554 -0.053 0.000 2.942 411 T HA 0.394 4.745 4.350 0.001 0.000 0.289 411 T C -2.270 172.395 174.700 -0.058 0.000 1.044 411 T CA -1.858 60.202 62.100 -0.066 0.000 1.023 411 T CB 1.930 70.734 68.868 -0.105 0.000 1.123 411 T HN 0.187 nan 8.240 nan 0.000 0.512 412 P HA -0.023 nan 4.420 nan 0.000 0.216 412 P C 1.658 178.918 177.300 -0.066 0.000 1.153 412 P CA 0.293 63.369 63.100 -0.041 0.000 0.848 412 P CB 0.006 31.687 31.700 -0.031 0.000 0.787 413 L N -0.589 120.576 121.223 -0.097 0.000 2.046 413 L HA -0.111 4.229 4.340 0.001 0.000 0.208 413 L C 2.135 178.872 176.870 -0.221 0.000 1.077 413 L CA 1.816 56.574 54.840 -0.136 0.000 0.747 413 L CB -1.171 40.802 42.059 -0.144 0.000 0.896 413 L HN -0.192 nan 8.230 nan 0.000 0.432 414 V N -0.435 119.320 119.914 -0.264 0.000 2.407 414 V HA -0.285 3.835 4.120 0.001 0.000 0.248 414 V C 2.538 178.472 176.094 -0.266 0.000 1.055 414 V CA 1.886 63.924 62.300 -0.437 0.000 1.049 414 V CB -0.464 31.168 31.823 -0.319 0.000 0.662 414 V HN 0.430 nan 8.190 nan 0.000 0.455 415 L N -0.485 120.696 121.223 -0.069 0.000 2.056 415 L HA -0.154 4.186 4.340 0.001 0.000 0.207 415 L C 2.582 179.472 176.870 0.034 0.000 1.078 415 L CA 1.703 56.582 54.840 0.065 0.000 0.749 415 L CB -0.483 41.615 42.059 0.065 0.000 0.901 415 L HN 0.377 nan 8.230 nan 0.000 0.433 416 E N -0.059 120.125 120.200 -0.027 0.000 2.047 416 E HA -0.184 4.166 4.350 0.001 0.000 0.191 416 E C 2.199 178.786 176.600 -0.021 0.000 0.987 416 E CA 1.442 57.832 56.400 -0.017 0.000 0.799 416 E CB 0.198 29.878 29.700 -0.033 0.000 0.752 416 E HN 0.246 nan 8.360 nan 0.000 0.449 417 V N 0.452 120.310 119.914 -0.093 0.000 2.283 417 V HA -0.193 3.927 4.120 0.001 0.000 0.243 417 V C 2.039 178.196 176.094 0.104 0.000 1.039 417 V CA 1.579 63.846 62.300 -0.054 0.000 1.016 417 V CB -0.529 31.185 31.823 -0.181 0.000 0.650 417 V HN 0.326 nan 8.190 nan 0.000 0.449 418 F N 0.415 120.243 119.950 -0.205 0.000 2.748 418 F HA 0.391 4.919 4.527 0.001 0.000 0.299 418 F C 1.288 176.937 175.800 -0.252 0.000 1.154 418 F CA 0.376 58.133 58.000 -0.404 0.000 1.446 418 F CB 0.119 38.534 39.000 -0.975 0.000 1.112 418 F HN 0.429 nan 8.300 nan 0.000 0.584 419 G N 0.802 109.688 108.800 0.143 0.000 2.539 419 G HA2 0.073 4.034 3.960 0.001 0.000 0.686 419 G HA3 0.073 4.034 3.960 0.001 0.000 0.686 419 G C -1.059 174.010 174.900 0.282 0.000 1.258 419 G CA -0.608 44.618 45.100 0.210 0.000 0.846 419 G HN 0.390 nan 8.290 nan 0.000 0.647 420 N N 0.000 118.809 118.700 0.181 0.000 1.763 420 N HA 0.000 4.740 4.740 0.001 0.000 0.220 420 N CA 0.000 53.133 53.050 0.137 0.000 0.885 420 N CB 0.000 38.582 38.487 0.159 0.000 1.341 420 N HN 0.000 nan 8.380 nan 0.000 0.667