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 2o4r_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPLSM 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 LVLEVFGNE 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 0.000 176.609 176.600 0.014 0.000 0.988 123 K CA 0.000 56.289 56.287 0.003 0.000 0.838 123 K CB 0.000 32.504 32.500 0.006 0.000 1.064 124 L N 3.057 124.297 121.223 0.027 0.000 2.410 124 L HA 0.347 4.688 4.340 0.001 0.000 0.273 124 L C 1.495 178.392 176.870 0.045 0.000 1.144 124 L CA -0.359 54.511 54.840 0.050 0.000 0.863 124 L CB 1.239 43.348 42.059 0.084 0.000 1.140 124 L HN 0.916 nan 8.230 nan 0.000 0.463 125 S N 1.929 117.653 115.700 0.041 0.000 2.587 125 S HA 0.019 4.489 4.470 0.001 0.000 0.260 125 S C 1.014 175.642 174.600 0.047 0.000 1.353 125 S CA -0.504 57.717 58.200 0.035 0.000 0.995 125 S CB 0.961 64.178 63.200 0.028 0.000 0.912 125 S HN 0.633 nan 8.310 nan 0.000 0.568 126 E N 0.623 120.844 120.200 0.036 0.000 2.106 126 E HA -0.147 4.204 4.350 0.001 0.000 0.192 126 E C 1.943 178.583 176.600 0.065 0.000 0.984 126 E CA 1.264 57.690 56.400 0.044 0.000 0.806 126 E CB -0.401 29.311 29.700 0.020 0.000 0.750 126 E HN 0.904 nan 8.360 nan 0.000 0.458 127 E N 0.499 120.726 120.200 0.046 0.000 2.077 127 E HA -0.214 4.137 4.350 0.001 0.000 0.193 127 E C 1.915 178.585 176.600 0.117 0.000 0.989 127 E CA 0.990 57.431 56.400 0.069 0.000 0.800 127 E CB 0.098 29.818 29.700 0.033 0.000 0.746 127 E HN 0.298 nan 8.360 nan 0.000 0.452 128 Q N -0.073 119.778 119.800 0.086 0.000 2.119 128 Q HA -0.168 4.172 4.340 0.001 0.000 0.201 128 Q C 2.289 178.350 176.000 0.102 0.000 0.972 128 Q CA 1.390 57.246 55.803 0.087 0.000 0.847 128 Q CB 0.025 28.809 28.738 0.077 0.000 0.903 128 Q HN 0.371 nan 8.270 nan 0.000 0.433 129 Q N -0.626 119.240 119.800 0.110 0.000 2.079 129 Q HA -0.218 4.122 4.340 0.001 0.000 0.200 129 Q C 1.895 177.962 176.000 0.111 0.000 0.974 129 Q CA 1.435 57.304 55.803 0.110 0.000 0.840 129 Q CB -0.175 28.624 28.738 0.101 0.000 0.898 129 Q HN 0.459 nan 8.270 nan 0.000 0.430 130 H N 0.978 120.065 119.070 0.028 0.000 2.289 130 H HA -0.141 4.415 4.556 0.000 0.000 0.296 130 H C 1.820 177.153 175.328 0.008 0.000 1.091 130 H CA 2.049 58.108 56.048 0.017 0.000 1.274 130 H CB -0.236 29.534 29.762 0.012 0.000 1.364 130 H HN 0.147 nan 8.280 nan 0.000 0.490 131 I N -0.074 120.505 120.570 0.016 0.000 2.151 131 I HA -0.314 3.857 4.170 0.001 0.000 0.243 131 I C 2.368 178.435 176.117 -0.084 0.000 1.080 131 I CA 1.711 62.979 61.300 -0.054 0.000 1.339 131 I CB -0.342 37.673 38.000 0.025 0.000 1.039 131 I HN 0.336 nan 8.210 nan 0.000 0.409 132 I N 0.604 121.154 120.570 -0.033 0.000 2.179 132 I HA -0.281 3.889 4.170 0.001 0.000 0.242 132 I C 2.820 178.902 176.117 -0.058 0.000 1.088 132 I CA 1.353 62.628 61.300 -0.041 0.000 1.357 132 I CB -0.525 37.472 38.000 -0.006 0.000 1.051 132 I HN 0.188 nan 8.210 nan 0.000 0.409 133 A N 0.987 123.774 122.820 -0.055 0.000 1.908 133 A HA -0.195 4.125 4.320 0.001 0.000 0.218 133 A C 2.310 179.828 177.584 -0.109 0.000 1.181 133 A CA 1.617 53.619 52.037 -0.057 0.000 0.627 133 A CB -0.867 18.111 19.000 -0.036 0.000 0.818 133 A HN 0.386 nan 8.150 nan 0.000 0.445 134 I N -0.557 119.895 120.570 -0.196 0.000 2.226 134 I HA -0.242 3.928 4.170 0.001 0.000 0.245 134 I C 2.341 178.362 176.117 -0.160 0.000 1.100 134 I CA 1.083 62.257 61.300 -0.210 0.000 1.374 134 I CB -0.165 37.646 38.000 -0.316 0.000 1.057 134 I HN 0.301 nan 8.210 nan 0.000 0.413 135 L N -0.284 120.855 121.223 -0.141 0.000 2.131 135 L HA -0.150 4.190 4.340 0.001 0.000 0.206 135 L C 2.437 179.314 176.870 0.012 0.000 1.087 135 L CA 0.878 55.663 54.840 -0.091 0.000 0.767 135 L CB -0.324 41.702 42.059 -0.055 0.000 0.917 135 L HN 0.250 nan 8.230 nan 0.000 0.441 136 L N -0.110 121.068 121.223 -0.075 0.000 2.017 136 L HA -0.274 4.066 4.340 0.001 0.000 0.208 136 L C 2.258 178.888 176.870 -0.400 0.000 1.073 136 L CA 1.774 56.483 54.840 -0.219 0.000 0.745 136 L CB -0.517 41.451 42.059 -0.151 0.000 0.894 136 L HN 0.314 nan 8.230 nan 0.000 0.432 137 D N -0.197 120.107 120.400 -0.161 0.000 2.117 137 D HA -0.180 4.460 4.640 0.001 0.000 0.197 137 D C 2.134 178.433 176.300 -0.003 0.000 0.987 137 D CA 1.328 55.302 54.000 -0.043 0.000 0.829 137 D CB 0.120 40.918 40.800 -0.002 0.000 0.961 137 D HN 0.255 nan 8.370 nan 0.000 0.460 138 A N -0.431 122.386 122.820 -0.005 0.000 1.883 138 A HA -0.247 4.074 4.320 0.001 0.000 0.217 138 A C 2.196 179.947 177.584 0.278 0.000 1.186 138 A CA 2.153 54.227 52.037 0.062 0.000 0.624 138 A CB -1.270 17.652 19.000 -0.130 0.000 0.822 138 A HN 0.520 nan 8.150 nan 0.000 0.444 139 H N -0.662 118.550 119.070 0.237 0.000 2.353 139 H HA -0.145 4.411 4.556 0.001 0.000 0.300 139 H C 1.849 177.283 175.328 0.176 0.000 1.090 139 H CA 2.239 58.402 56.048 0.192 0.000 1.327 139 H CB -0.525 29.258 29.762 0.035 0.000 1.383 139 H HN 0.771 nan 8.280 nan 0.000 0.508 140 H N -0.390 118.719 119.070 0.065 0.000 2.421 140 H HA -0.038 4.519 4.556 0.000 0.000 0.298 140 H C 1.820 177.142 175.328 -0.009 0.000 1.087 140 H CA 1.050 57.084 56.048 -0.024 0.000 1.330 140 H CB 0.239 30.015 29.762 0.023 0.000 1.388 140 H HN 0.294 nan 8.280 nan 0.000 0.526 141 K N 0.141 120.622 120.400 0.136 0.000 2.418 141 K HA -0.017 4.304 4.320 0.001 0.000 0.195 141 K C 1.279 177.918 176.600 0.065 0.000 1.035 141 K CA 1.356 57.694 56.287 0.086 0.000 1.003 141 K CB 0.512 33.053 32.500 0.067 0.000 0.793 141 K HN 0.374 nan 8.250 nan 0.000 0.494 142 T N -3.535 111.068 114.554 0.082 0.000 3.043 142 T HA 0.094 4.444 4.350 0.001 0.000 0.272 142 T C -0.458 174.286 174.700 0.074 0.000 0.990 142 T CA -0.446 61.697 62.100 0.071 0.000 0.897 142 T CB -0.006 68.943 68.868 0.136 0.000 1.111 142 T HN 0.022 nan 8.240 nan 0.000 0.529 143 Y N 2.232 122.465 120.300 -0.112 0.000 2.349 143 Y HA 0.530 5.080 4.550 0.001 0.000 0.324 143 Y C -1.485 174.339 175.900 -0.127 0.000 1.005 143 Y CA -1.793 56.235 58.100 -0.120 0.000 1.240 143 Y CB 1.341 39.590 38.460 -0.352 0.000 1.117 143 Y HN 0.049 nan 8.280 nan 0.000 0.463 144 D N 8.406 128.664 120.400 -0.237 0.000 2.380 144 D HA 0.281 4.921 4.640 0.001 0.000 0.230 144 D C -1.973 173.990 176.300 -0.562 0.000 1.154 144 D CA -2.582 51.273 54.000 -0.241 0.000 0.859 144 D CB 1.710 42.419 40.800 -0.152 0.000 1.045 144 D HN 0.304 nan 8.370 nan 0.000 0.495 145 P HA -0.057 nan 4.420 nan 0.000 0.237 145 P C 0.974 177.838 177.300 -0.727 0.000 1.178 145 P CA 0.711 63.514 63.100 -0.496 0.000 0.766 145 P CB 0.006 31.653 31.700 -0.087 0.000 0.876 146 T N -5.592 108.638 114.554 -0.540 0.000 3.065 146 T HA -0.030 4.321 4.350 0.001 0.000 0.252 146 T C 0.688 175.205 174.700 -0.305 0.000 1.099 146 T CA -0.188 61.723 62.100 -0.316 0.000 1.063 146 T CB -1.130 67.644 68.868 -0.156 0.000 0.948 146 T HN 0.032 nan 8.240 nan 0.000 0.506 147 Y N 0.007 120.135 120.300 -0.287 0.000 3.825 147 Y HA -0.285 4.265 4.550 0.000 0.000 0.221 147 Y C 1.766 177.407 175.900 -0.433 0.000 1.195 147 Y CA -0.112 57.624 58.100 -0.606 0.000 1.699 147 Y CB -2.342 35.457 38.460 -1.102 0.000 1.531 147 Y HN 0.437 nan 8.280 nan 0.000 0.640 148 A N -0.105 122.627 122.820 -0.146 0.000 1.933 148 A HA -0.209 4.111 4.320 0.001 0.000 0.218 148 A C 1.940 179.462 177.584 -0.102 0.000 1.175 148 A CA 1.963 53.950 52.037 -0.084 0.000 0.628 148 A CB -0.258 18.709 19.000 -0.054 0.000 0.814 148 A HN 0.523 nan 8.150 nan 0.000 0.444 149 D N -0.924 119.405 120.400 -0.119 0.000 2.348 149 D HA -0.057 4.584 4.640 0.001 0.000 0.216 149 D C 1.158 177.072 176.300 -0.643 0.000 0.970 149 D CA 0.497 54.355 54.000 -0.237 0.000 0.889 149 D CB -0.332 40.388 40.800 -0.135 0.000 0.912 149 D HN 0.421 nan 8.370 nan 0.000 0.524 150 F N 1.449 120.795 119.950 -1.006 0.000 2.250 150 F HA -0.143 4.384 4.527 0.000 0.000 0.301 150 F C 2.826 178.006 175.800 -1.033 0.000 1.077 150 F CA 0.801 57.872 58.000 -1.547 0.000 1.348 150 F CB -1.090 37.137 39.000 -1.289 0.000 1.040 150 F HN 0.032 nan 8.300 nan 0.000 0.509 151 R N 0.279 120.596 120.500 -0.306 0.000 2.193 151 R HA -0.122 4.218 4.340 0.001 0.000 0.229 151 R C 1.539 177.790 176.300 -0.082 0.000 1.110 151 R CA 1.878 57.949 56.100 -0.048 0.000 0.988 151 R CB -1.529 28.791 30.300 0.032 0.000 0.871 151 R HN 0.245 nan 8.270 nan 0.000 0.458 152 D N -0.812 119.456 120.400 -0.220 0.000 2.355 152 D HA 0.108 4.748 4.640 0.001 0.000 0.218 152 D C 0.010 176.371 176.300 0.102 0.000 1.004 152 D CA 0.064 54.031 54.000 -0.055 0.000 0.880 152 D CB -0.157 40.626 40.800 -0.028 0.000 0.911 152 D HN 0.594 nan 8.370 nan 0.000 0.528 153 F N 0.985 120.904 119.950 -0.053 0.000 2.406 153 F HA 0.267 4.794 4.527 0.000 0.000 0.327 153 F C 1.425 177.263 175.800 0.065 0.000 1.153 153 F CA -1.221 56.740 58.000 -0.065 0.000 1.218 153 F CB 0.697 39.558 39.000 -0.233 0.000 1.215 153 F HN -0.538 nan 8.300 nan 0.000 0.570 154 R N 2.413 123.068 120.500 0.258 0.000 2.537 154 R HA 0.027 4.367 4.340 0.001 0.000 0.281 154 R C -2.309 174.194 176.300 0.339 0.000 0.988 154 R CA -1.177 55.052 56.100 0.214 0.000 1.077 154 R CB -0.340 30.037 30.300 0.128 0.000 0.932 154 R HN 0.229 nan 8.270 nan 0.000 0.409 155 P HA 0.059 nan 4.420 nan 0.000 0.269 155 P C -2.499 174.870 177.300 0.116 0.000 1.209 155 P CA -1.359 61.859 63.100 0.196 0.000 0.776 155 P CB 0.123 31.891 31.700 0.114 0.000 0.876 156 P HA 0.131 nan 4.420 nan 0.000 0.271 156 P C -0.662 176.643 177.300 0.009 0.000 1.216 156 P CA 0.130 63.170 63.100 -0.099 0.000 0.776 156 P CB 0.458 32.017 31.700 -0.235 0.000 0.881 157 V N 4.990 124.934 119.914 0.050 0.000 2.525 157 V HA 0.407 4.528 4.120 0.001 0.000 0.299 157 V C 0.145 176.270 176.094 0.051 0.000 1.034 157 V CA -0.554 61.771 62.300 0.042 0.000 0.863 157 V CB 1.778 33.627 31.823 0.043 0.000 0.999 157 V HN 0.433 nan 8.190 nan 0.000 0.423 158 R N 5.803 126.327 120.500 0.039 0.000 2.412 158 R HA 0.574 4.914 4.340 0.001 0.000 0.304 158 R C -0.092 176.226 176.300 0.031 0.000 1.066 158 R CA -0.459 55.668 56.100 0.045 0.000 0.923 158 R CB 1.686 32.014 30.300 0.047 0.000 1.156 158 R HN 0.782 nan 8.270 nan 0.000 0.513 220 L N 1.228 122.453 121.223 0.003 0.000 3.371 220 L HA -0.143 4.197 4.340 0.001 0.000 0.501 220 L C 1.206 178.086 176.870 0.017 0.000 1.313 220 L CA 0.409 55.250 54.840 0.002 0.000 0.898 220 L CB -2.300 39.748 42.059 -0.020 0.000 1.769 220 L HN 0.498 nan 8.230 nan 0.000 0.816 221 S N -1.428 114.290 115.700 0.030 0.000 2.423 221 S HA -0.025 4.446 4.470 0.001 0.000 0.231 221 S C 1.499 176.134 174.600 0.060 0.000 1.014 221 S CA 0.843 59.067 58.200 0.040 0.000 0.965 221 S CB 0.050 63.274 63.200 0.041 0.000 0.785 221 S HN 0.526 nan 8.310 nan 0.000 0.495 222 M N 0.597 120.238 119.600 0.069 0.000 2.495 222 M HA 0.356 4.837 4.480 0.001 0.000 0.237 222 M C 1.580 177.924 176.300 0.073 0.000 1.131 222 M CA 0.084 55.444 55.300 0.100 0.000 1.032 222 M CB -0.723 31.948 32.600 0.118 0.000 1.513 222 M HN 0.369 nan 8.290 nan 0.000 0.488 223 L N 1.864 123.111 121.223 0.040 0.000 2.017 223 L HA -0.065 4.275 4.340 0.001 0.000 0.208 223 L C -0.840 176.033 176.870 0.004 0.000 1.073 223 L CA 2.381 57.229 54.840 0.013 0.000 0.745 223 L CB -1.673 40.384 42.059 -0.003 0.000 0.894 223 L HN 0.082 nan 8.230 nan 0.000 0.432 224 P HA -0.189 nan 4.420 nan 0.000 0.215 224 P C 1.259 178.560 177.300 0.003 0.000 1.157 224 P CA 1.730 64.841 63.100 0.018 0.000 0.868 224 P CB -0.111 31.619 31.700 0.050 0.000 0.788 225 H N -0.582 118.473 119.070 -0.024 0.000 2.326 225 H HA -0.019 4.538 4.556 0.001 0.000 0.301 225 H C 1.787 177.004 175.328 -0.186 0.000 1.081 225 H CA 1.472 57.501 56.048 -0.030 0.000 1.334 225 H CB -0.876 28.940 29.762 0.090 0.000 1.385 225 H HN -0.041 nan 8.280 nan 0.000 0.504 226 L N -0.479 120.622 121.223 -0.204 0.000 2.240 226 L HA 0.023 4.363 4.340 0.001 0.000 0.211 226 L C 2.724 179.397 176.870 -0.328 0.000 1.106 226 L CA 0.678 55.306 54.840 -0.353 0.000 0.793 226 L CB -0.491 41.434 42.059 -0.224 0.000 0.927 226 L HN 0.410 nan 8.230 nan 0.000 0.446 227 A N -0.001 122.693 122.820 -0.209 0.000 1.930 227 A HA -0.215 4.106 4.320 0.001 0.000 0.217 227 A C 1.879 179.294 177.584 -0.282 0.000 1.175 227 A CA 1.843 53.789 52.037 -0.153 0.000 0.627 227 A CB -0.387 18.578 19.000 -0.058 0.000 0.815 227 A HN 0.302 nan 8.150 nan 0.000 0.443 228 D N -0.520 119.618 120.400 -0.437 0.000 2.144 228 D HA -0.104 4.536 4.640 0.001 0.000 0.200 228 D C 1.853 177.449 176.300 -1.174 0.000 0.978 228 D CA 1.182 54.775 54.000 -0.679 0.000 0.833 228 D CB -0.339 40.045 40.800 -0.694 0.000 0.961 228 D HN 0.367 nan 8.370 nan 0.000 0.470 229 L N 0.477 120.914 121.223 -1.310 0.000 2.046 229 L HA -0.121 4.219 4.340 0.001 0.000 0.208 229 L C 2.114 178.667 176.870 -0.528 0.000 1.077 229 L CA 1.347 55.476 54.840 -1.184 0.000 0.747 229 L CB -0.497 40.978 42.059 -0.975 0.000 0.896 229 L HN -0.131 nan 8.230 nan 0.000 0.432 230 V N -0.970 118.713 119.914 -0.385 0.000 2.295 230 V HA -0.276 3.844 4.120 0.001 0.000 0.246 230 V C 2.750 178.770 176.094 -0.124 0.000 1.049 230 V CA 1.856 64.050 62.300 -0.176 0.000 1.024 230 V CB -0.797 30.981 31.823 -0.074 0.000 0.648 230 V HN 0.604 nan 8.190 nan 0.000 0.447 231 S N -1.284 114.316 115.700 -0.168 0.000 2.353 231 S HA -0.282 4.188 4.470 0.001 0.000 0.222 231 S C 1.977 176.524 174.600 -0.088 0.000 1.035 231 S CA 2.179 60.304 58.200 -0.125 0.000 1.025 231 S CB -0.472 62.650 63.200 -0.130 0.000 0.902 231 S HN 0.690 nan 8.310 nan 0.000 0.440 232 Y N 1.945 122.090 120.300 -0.259 0.000 2.151 232 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 232 Y C 2.538 178.401 175.900 -0.063 0.000 1.166 232 Y CA 2.068 60.092 58.100 -0.128 0.000 1.163 232 Y CB -0.695 37.691 38.460 -0.124 0.000 0.974 232 Y HN 0.256 nan 8.280 nan 0.000 0.511 233 S N 0.426 116.144 115.700 0.030 0.000 2.383 233 S HA -0.153 4.317 4.470 0.001 0.000 0.227 233 S C 1.985 176.538 174.600 -0.077 0.000 1.026 233 S CA 1.500 59.697 58.200 -0.005 0.000 0.981 233 S CB -0.450 62.778 63.200 0.047 0.000 0.818 233 S HN 0.501 nan 8.310 nan 0.000 0.472 234 I N 1.722 122.235 120.570 -0.095 0.000 2.226 234 I HA -0.257 3.914 4.170 0.001 0.000 0.245 234 I C 2.663 178.707 176.117 -0.122 0.000 1.100 234 I CA 1.234 62.463 61.300 -0.120 0.000 1.374 234 I CB -0.398 37.497 38.000 -0.175 0.000 1.057 234 I HN 0.337 nan 8.210 nan 0.000 0.413 235 Q N 0.487 120.199 119.800 -0.146 0.000 2.084 235 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 235 Q C 2.207 178.119 176.000 -0.147 0.000 0.978 235 Q CA 1.135 56.851 55.803 -0.144 0.000 0.844 235 Q CB -0.063 28.577 28.738 -0.163 0.000 0.898 235 Q HN 0.375 nan 8.270 nan 0.000 0.426 236 K N 0.247 120.525 120.400 -0.204 0.000 2.057 236 K HA -0.061 4.259 4.320 0.001 0.000 0.206 236 K C 2.145 178.737 176.600 -0.012 0.000 1.050 236 K CA 0.725 56.931 56.287 -0.135 0.000 0.935 236 K CB -0.576 31.810 32.500 -0.189 0.000 0.715 236 K HN 0.075 nan 8.250 nan 0.000 0.439 237 V N 2.015 121.917 119.914 -0.020 0.000 2.332 237 V HA -0.230 3.890 4.120 0.001 0.000 0.248 237 V C 2.345 178.454 176.094 0.024 0.000 1.055 237 V CA 1.484 63.796 62.300 0.020 0.000 1.038 237 V CB -0.427 31.384 31.823 -0.020 0.000 0.651 237 V HN 0.184 nan 8.190 nan 0.000 0.450 238 I N 0.619 121.168 120.570 -0.035 0.000 2.179 238 I HA -0.177 3.993 4.170 0.001 0.000 0.242 238 I C 2.587 178.665 176.117 -0.065 0.000 1.088 238 I CA 1.777 63.041 61.300 -0.061 0.000 1.357 238 I CB -0.929 37.039 38.000 -0.053 0.000 1.051 238 I HN 0.402 nan 8.210 nan 0.000 0.409 239 G N 0.322 109.105 108.800 -0.028 0.000 2.432 239 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 239 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 239 G C 1.598 176.494 174.900 -0.007 0.000 1.135 239 G CA 0.444 45.532 45.100 -0.020 0.000 0.767 239 G HN 0.365 nan 8.290 nan 0.000 0.550 240 F N 2.191 122.077 119.950 -0.107 0.000 2.128 240 F HA 0.215 4.742 4.527 0.000 0.000 0.295 240 F C 2.754 178.429 175.800 -0.208 0.000 1.100 240 F CA 1.272 59.209 58.000 -0.106 0.000 1.260 240 F CB -0.247 38.725 39.000 -0.047 0.000 1.009 240 F HN 0.201 nan 8.300 nan 0.000 0.476 241 A N 0.723 123.391 122.820 -0.254 0.000 1.940 241 A HA -0.226 4.094 4.320 0.001 0.000 0.219 241 A C 2.237 179.270 177.584 -0.918 0.000 1.176 241 A CA 1.892 53.511 52.037 -0.697 0.000 0.631 241 A CB -0.762 17.767 19.000 -0.785 0.000 0.814 241 A HN 0.467 nan 8.150 nan 0.000 0.446 242 K N -0.975 119.126 120.400 -0.499 0.000 2.209 242 K HA -0.031 4.289 4.320 0.001 0.000 0.204 242 K C 1.661 178.173 176.600 -0.147 0.000 1.048 242 K CA 1.434 57.602 56.287 -0.198 0.000 0.940 242 K CB -0.236 32.228 32.500 -0.061 0.000 0.729 242 K HN 0.563 nan 8.250 nan 0.000 0.451 243 M N 0.652 120.092 119.600 -0.267 0.000 2.556 243 M HA 0.083 4.564 4.480 0.001 0.000 0.245 243 M C 0.366 176.489 176.300 -0.295 0.000 1.128 243 M CA 0.284 55.436 55.300 -0.247 0.000 1.069 243 M CB 0.104 32.550 32.600 -0.257 0.000 1.469 243 M HN -0.029 nan 8.290 nan 0.000 0.494 244 I N 2.634 122.982 120.570 -0.371 0.000 2.587 244 I HA 0.046 4.216 4.170 0.001 0.000 0.284 244 I C -2.018 174.054 176.117 -0.075 0.000 1.134 244 I CA -1.760 59.372 61.300 -0.280 0.000 1.410 244 I CB -0.035 37.807 38.000 -0.264 0.000 1.392 244 I HN -0.219 nan 8.210 nan 0.000 0.545 245 P HA -0.003 nan 4.420 nan 0.000 0.261 245 P C 0.853 178.181 177.300 0.046 0.000 1.183 245 P CA 0.827 63.932 63.100 0.008 0.000 0.761 245 P CB 0.582 32.293 31.700 0.019 0.000 0.785 246 G N 2.909 111.745 108.800 0.060 0.000 2.284 246 G HA2 -0.375 3.586 3.960 0.001 0.000 0.230 246 G HA3 -0.375 3.586 3.960 0.001 0.000 0.230 246 G C 0.907 175.852 174.900 0.074 0.000 1.021 246 G CA 0.158 45.291 45.100 0.055 0.000 0.619 246 G HN 0.495 nan 8.290 nan 0.000 0.510 247 F N 2.898 122.823 119.950 -0.042 0.000 2.216 247 F HA -0.046 4.482 4.527 0.000 0.000 0.300 247 F C 2.775 178.555 175.800 -0.034 0.000 1.085 247 F CA 2.287 60.261 58.000 -0.042 0.000 1.326 247 F CB -0.070 38.892 39.000 -0.063 0.000 1.027 247 F HN 0.383 nan 8.300 nan 0.000 0.497 248 R N -0.223 120.344 120.500 0.113 0.000 2.193 248 R HA -0.122 4.218 4.340 0.001 0.000 0.229 248 R C 1.028 177.302 176.300 -0.043 0.000 1.110 248 R CA 1.775 57.896 56.100 0.034 0.000 0.988 248 R CB -0.814 29.521 30.300 0.058 0.000 0.871 248 R HN 0.188 nan 8.270 nan 0.000 0.458 249 D N 0.809 121.177 120.400 -0.053 0.000 2.355 249 D HA 0.098 4.738 4.640 0.001 0.000 0.218 249 D C 0.567 176.806 176.300 -0.102 0.000 1.004 249 D CA 0.359 54.324 54.000 -0.059 0.000 0.880 249 D CB 0.134 40.913 40.800 -0.034 0.000 0.911 249 D HN 0.224 nan 8.370 nan 0.000 0.528 250 L N 0.830 121.943 121.223 -0.182 0.000 2.456 250 L HA 0.181 4.521 4.340 0.001 0.000 0.257 250 L C 1.207 177.961 176.870 -0.193 0.000 1.162 250 L CA -0.509 54.197 54.840 -0.223 0.000 0.808 250 L CB 0.655 42.481 42.059 -0.388 0.000 1.136 250 L HN -0.062 nan 8.230 nan 0.000 0.466 251 T N -2.707 111.755 114.554 -0.154 0.000 2.868 251 T HA 0.072 4.422 4.350 0.001 0.000 0.292 251 T C 1.225 175.844 174.700 -0.136 0.000 1.028 251 T CA -0.225 61.806 62.100 -0.116 0.000 1.059 251 T CB 1.277 70.096 68.868 -0.081 0.000 0.991 251 T HN 0.743 nan 8.240 nan 0.000 0.531 252 S N 0.712 116.357 115.700 -0.093 0.000 2.383 252 S HA -0.198 4.272 4.470 0.001 0.000 0.229 252 S C 1.371 175.931 174.600 -0.068 0.000 1.030 252 S CA 1.471 59.626 58.200 -0.076 0.000 1.002 252 S CB -0.858 62.318 63.200 -0.041 0.000 0.829 252 S HN 0.772 nan 8.310 nan 0.000 0.467 253 D N 1.963 122.327 120.400 -0.060 0.000 2.106 253 D HA -0.095 4.546 4.640 0.001 0.000 0.191 253 D C 1.662 177.927 176.300 -0.058 0.000 0.997 253 D CA 1.645 55.615 54.000 -0.049 0.000 0.834 253 D CB -0.485 40.290 40.800 -0.042 0.000 0.956 253 D HN 0.395 nan 8.370 nan 0.000 0.448 254 D N -0.252 120.094 120.400 -0.089 0.000 2.149 254 D HA -0.072 4.568 4.640 0.001 0.000 0.201 254 D C 2.115 178.337 176.300 -0.130 0.000 0.972 254 D CA 0.510 54.450 54.000 -0.101 0.000 0.835 254 D CB -0.151 40.577 40.800 -0.121 0.000 0.966 254 D HN 0.357 nan 8.370 nan 0.000 0.476 255 Q N 0.135 119.809 119.800 -0.210 0.000 2.061 255 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 255 Q C 2.426 178.452 176.000 0.043 0.000 0.984 255 Q CA 0.879 56.555 55.803 -0.212 0.000 0.846 255 Q CB -0.022 28.568 28.738 -0.248 0.000 0.902 255 Q HN 0.352 nan 8.270 nan 0.000 0.421 256 I N -0.018 120.554 120.570 0.005 0.000 2.142 256 I HA -0.276 3.894 4.170 0.001 0.000 0.240 256 I C 2.277 178.404 176.117 0.016 0.000 1.078 256 I CA 0.917 62.227 61.300 0.017 0.000 1.343 256 I CB -0.312 37.685 38.000 -0.006 0.000 1.046 256 I HN 0.040 nan 8.210 nan 0.000 0.405 257 V N 1.071 120.986 119.914 0.003 0.000 2.332 257 V HA -0.290 3.830 4.120 0.001 0.000 0.248 257 V C 2.349 178.460 176.094 0.028 0.000 1.055 257 V CA 1.793 64.097 62.300 0.007 0.000 1.038 257 V CB -0.483 31.338 31.823 -0.004 0.000 0.651 257 V HN 0.371 nan 8.190 nan 0.000 0.450 258 L N -1.210 120.046 121.223 0.054 0.000 2.072 258 L HA -0.137 4.204 4.340 0.001 0.000 0.205 258 L C 2.359 179.290 176.870 0.102 0.000 1.079 258 L CA 1.327 56.225 54.840 0.097 0.000 0.752 258 L CB -0.420 41.741 42.059 0.170 0.000 0.906 258 L HN 0.290 nan 8.230 nan 0.000 0.436 259 L N -0.273 121.019 121.223 0.114 0.000 2.072 259 L HA -0.202 4.138 4.340 0.001 0.000 0.205 259 L C 2.697 179.563 176.870 -0.008 0.000 1.079 259 L CA 1.236 56.111 54.840 0.060 0.000 0.752 259 L CB -0.346 41.755 42.059 0.071 0.000 0.906 259 L HN 0.199 nan 8.230 nan 0.000 0.436 260 K N -0.057 120.334 120.400 -0.016 0.000 2.057 260 K HA -0.186 4.134 4.320 0.001 0.000 0.207 260 K C 2.292 178.888 176.600 -0.006 0.000 1.049 260 K CA 1.786 58.042 56.287 -0.052 0.000 0.931 260 K CB -0.002 32.475 32.500 -0.039 0.000 0.714 260 K HN 0.361 nan 8.250 nan 0.000 0.440 261 S N -0.283 115.429 115.700 0.020 0.000 2.406 261 S HA -0.095 4.375 4.470 0.001 0.000 0.228 261 S C 1.912 176.535 174.600 0.037 0.000 1.020 261 S CA 1.215 59.437 58.200 0.036 0.000 0.965 261 S CB -0.058 63.160 63.200 0.030 0.000 0.798 261 S HN 0.382 nan 8.310 nan 0.000 0.488 262 S N 1.085 116.801 115.700 0.028 0.000 2.517 262 S HA 0.514 4.985 4.470 0.001 0.000 0.214 262 S C 1.917 176.522 174.600 0.008 0.000 0.991 262 S CA 0.243 58.453 58.200 0.017 0.000 0.906 262 S CB -0.257 62.957 63.200 0.023 0.000 0.789 262 S HN 0.636 nan 8.310 nan 0.000 0.513 263 A N 2.516 125.343 122.820 0.011 0.000 1.884 263 A HA -0.082 4.238 4.320 0.001 0.000 0.219 263 A C 2.098 179.705 177.584 0.038 0.000 1.197 263 A CA 1.878 53.911 52.037 -0.006 0.000 0.637 263 A CB -1.033 17.901 19.000 -0.110 0.000 0.827 263 A HN 0.555 nan 8.150 nan 0.000 0.450 264 I N 0.099 120.739 120.570 0.117 0.000 2.286 264 I HA -0.206 3.965 4.170 0.001 0.000 0.248 264 I C 2.218 178.245 176.117 -0.151 0.000 1.115 264 I CA 1.834 63.097 61.300 -0.061 0.000 1.392 264 I CB -0.379 37.419 38.000 -0.338 0.000 1.065 264 I HN 0.485 nan 8.210 nan 0.000 0.418 265 E N -0.453 119.679 120.200 -0.114 0.000 2.031 265 E HA -0.185 4.166 4.350 0.001 0.000 0.193 265 E C 2.230 178.768 176.600 -0.105 0.000 0.994 265 E CA 1.810 58.124 56.400 -0.143 0.000 0.800 265 E CB -0.240 29.398 29.700 -0.103 0.000 0.752 265 E HN 0.370 nan 8.360 nan 0.000 0.447 266 V N 1.607 121.481 119.914 -0.065 0.000 2.407 266 V HA -0.249 3.871 4.120 0.001 0.000 0.248 266 V C 2.252 178.325 176.094 -0.035 0.000 1.055 266 V CA 1.434 63.696 62.300 -0.063 0.000 1.049 266 V CB -0.512 31.272 31.823 -0.066 0.000 0.662 266 V HN 0.256 nan 8.190 nan 0.000 0.455 267 I N -0.661 119.890 120.570 -0.031 0.000 2.226 267 I HA -0.296 3.874 4.170 0.001 0.000 0.245 267 I C 2.528 178.652 176.117 0.012 0.000 1.100 267 I CA 1.881 63.179 61.300 -0.004 0.000 1.374 267 I CB -0.298 37.676 38.000 -0.043 0.000 1.057 267 I HN 0.264 nan 8.210 nan 0.000 0.413 268 M N -0.014 119.552 119.600 -0.056 0.000 2.117 268 M HA -0.201 4.279 4.480 0.001 0.000 0.262 268 M C 2.320 178.732 176.300 0.186 0.000 1.065 268 M CA 1.803 57.095 55.300 -0.012 0.000 1.114 268 M CB -0.282 32.182 32.600 -0.226 0.000 1.361 268 M HN 0.217 nan 8.290 nan 0.000 0.408 269 L N 0.077 121.382 121.223 0.136 0.000 1.994 269 L HA -0.227 4.113 4.340 0.001 0.000 0.208 269 L C 2.793 179.815 176.870 0.253 0.000 1.071 269 L CA 1.545 56.523 54.840 0.230 0.000 0.745 269 L CB -0.689 41.403 42.059 0.055 0.000 0.892 269 L HN 0.368 nan 8.230 nan 0.000 0.431 270 R N 0.008 120.607 120.500 0.164 0.000 2.189 270 R HA -0.116 4.225 4.340 0.001 0.000 0.223 270 R C 2.147 178.700 176.300 0.423 0.000 1.092 270 R CA 1.519 57.775 56.100 0.261 0.000 0.989 270 R CB -0.764 29.686 30.300 0.249 0.000 0.876 270 R HN 0.409 nan 8.270 nan 0.000 0.457 271 S N 0.552 116.501 115.700 0.415 0.000 2.474 271 S HA -0.143 4.327 4.470 0.001 0.000 0.235 271 S C 1.706 176.684 174.600 0.632 0.000 0.997 271 S CA 0.844 59.367 58.200 0.539 0.000 0.949 271 S CB -0.583 62.849 63.200 0.387 0.000 0.766 271 S HN 0.510 nan 8.310 nan 0.000 0.517 272 N N 1.439 120.415 118.700 0.460 0.000 2.205 272 N HA -0.240 4.500 4.740 0.001 0.000 0.186 272 N C 1.962 177.628 175.510 0.260 0.000 1.015 272 N CA 1.413 54.659 53.050 0.327 0.000 0.862 272 N CB -0.270 38.333 38.487 0.194 0.000 0.986 272 N HN 0.722 nan 8.380 nan 0.000 0.429 273 Q N 0.432 120.350 119.800 0.196 0.000 2.181 273 Q HA -0.113 4.227 4.340 0.001 0.000 0.205 273 Q C 1.788 177.974 176.000 0.309 0.000 0.980 273 Q CA 1.934 57.809 55.803 0.120 0.000 0.862 273 Q CB 0.033 28.720 28.738 -0.085 0.000 0.905 273 Q HN 0.441 nan 8.270 nan 0.000 0.429 274 S N -1.166 114.819 115.700 0.476 0.000 2.503 274 S HA 0.064 4.534 4.470 0.001 0.000 0.215 274 S C 0.374 175.161 174.600 0.312 0.000 1.003 274 S CA -0.674 57.778 58.200 0.420 0.000 0.910 274 S CB -0.137 63.299 63.200 0.394 0.000 0.790 274 S HN 0.346 nan 8.310 nan 0.000 0.514 275 F N 3.288 123.329 119.950 0.151 0.000 2.518 275 F HA 0.480 5.007 4.527 0.000 0.000 0.359 275 F C 0.306 176.032 175.800 -0.123 0.000 1.118 275 F CA 0.474 58.368 58.000 -0.177 0.000 1.287 275 F CB 0.980 39.771 39.000 -0.348 0.000 1.132 275 F HN 0.073 nan 8.300 nan 0.000 0.587 276 T N 6.988 120.917 114.554 -1.041 0.000 2.881 276 T HA 0.308 4.658 4.350 0.001 0.000 0.290 276 T C 0.599 174.762 174.700 -0.894 0.000 1.000 276 T CA -0.750 60.944 62.100 -0.677 0.000 0.978 276 T CB 1.094 69.755 68.868 -0.345 0.000 0.997 276 T HN 0.775 nan 8.240 nan 0.000 0.443 277 M N 2.378 121.699 119.600 -0.466 0.000 2.562 277 M HA 0.064 4.544 4.480 0.001 0.000 0.257 277 M C 1.096 177.275 176.300 -0.202 0.000 1.099 277 M CA 0.582 55.713 55.300 -0.281 0.000 1.099 277 M CB -0.125 32.431 32.600 -0.073 0.000 1.427 277 M HN 0.617 nan 8.290 nan 0.000 0.489 278 D N 1.829 122.111 120.400 -0.197 0.000 2.133 278 D HA -0.190 4.450 4.640 0.001 0.000 0.192 278 D C 1.019 177.241 176.300 -0.130 0.000 1.001 278 D CA 1.651 55.571 54.000 -0.134 0.000 0.844 278 D CB -0.179 40.549 40.800 -0.120 0.000 0.944 278 D HN 0.534 nan 8.370 nan 0.000 0.447 279 D N -1.903 118.387 120.400 -0.182 0.000 2.594 279 D HA 0.024 4.664 4.640 0.001 0.000 0.256 279 D C 0.052 176.247 176.300 -0.175 0.000 1.393 279 D CA -0.221 53.695 54.000 -0.140 0.000 0.797 279 D CB 0.040 40.780 40.800 -0.100 0.000 1.110 279 D HN -0.143 nan 8.370 nan 0.000 0.495 280 M N 0.478 119.891 119.600 -0.313 0.000 2.353 280 M HA -0.161 4.320 4.480 0.001 0.000 0.202 280 M C -0.511 175.584 176.300 -0.341 0.000 0.434 280 M CA 0.651 55.764 55.300 -0.312 0.000 0.477 280 M CB -3.034 29.553 32.600 -0.021 0.000 1.592 280 M HN 0.489 nan 8.290 nan 0.000 0.895 281 S N -1.871 113.464 115.700 -0.609 0.000 2.661 281 S HA 0.819 5.290 4.470 0.001 0.000 0.285 281 S C -0.865 173.546 174.600 -0.316 0.000 1.138 281 S CA -0.901 57.148 58.200 -0.253 0.000 0.855 281 S CB 2.360 65.532 63.200 -0.046 0.000 1.136 281 S HN 0.451 nan 8.310 nan 0.000 0.484 282 W N 1.780 123.188 121.300 0.181 0.000 2.314 282 W HA 0.332 4.992 4.660 0.001 0.000 0.310 282 W C -0.608 175.946 176.519 0.059 0.000 1.075 282 W CA -0.303 57.179 57.345 0.228 0.000 1.253 282 W CB 1.333 31.053 29.460 0.433 0.000 1.238 282 W HN 0.764 nan 8.180 nan 0.000 0.440 283 D N 3.144 123.627 120.400 0.139 0.000 2.473 283 D HA 0.215 4.855 4.640 0.001 0.000 0.226 283 D C -0.190 176.071 176.300 -0.065 0.000 1.089 283 D CA -0.358 53.641 54.000 -0.003 0.000 0.883 283 D CB 0.472 41.252 40.800 -0.032 0.000 1.029 283 D HN 0.144 nan 8.370 nan 0.000 0.517 284 C N 3.186 122.374 119.300 -0.187 0.000 2.336 284 C HA 0.666 5.126 4.460 0.001 0.000 0.332 284 C C 1.629 176.514 174.990 -0.174 0.000 1.375 284 C CA 0.103 58.786 59.018 -0.558 0.000 1.785 284 C CB -0.945 26.318 27.740 -0.795 0.000 2.407 284 C HN 0.890 nan 8.230 nan 0.000 0.562 285 G N 1.151 109.946 108.800 -0.009 0.000 2.307 285 G HA2 -0.157 3.803 3.960 0.001 0.000 0.210 285 G HA3 -0.157 3.803 3.960 0.001 0.000 0.210 285 G C 0.171 175.077 174.900 0.010 0.000 1.005 285 G CA 0.357 45.498 45.100 0.068 0.000 0.634 285 G HN 0.961 nan 8.290 nan 0.000 0.496 286 S N -0.950 114.729 115.700 -0.035 0.000 2.607 286 S HA 0.666 5.136 4.470 0.001 0.000 0.273 286 S C 0.569 175.062 174.600 -0.179 0.000 1.148 286 S CA 0.153 58.282 58.200 -0.119 0.000 0.833 286 S CB 1.872 64.957 63.200 -0.191 0.000 1.130 286 S HN 0.037 nan 8.310 nan 0.000 0.470 287 Q N 0.707 120.401 119.800 -0.177 0.000 2.170 287 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 287 Q C 0.810 176.675 176.000 -0.225 0.000 0.976 287 Q CA 1.776 57.480 55.803 -0.166 0.000 0.858 287 Q CB -0.563 28.102 28.738 -0.122 0.000 0.907 287 Q HN 0.749 nan 8.270 nan 0.000 0.433 288 D N -0.179 120.010 120.400 -0.351 0.000 2.123 288 D HA -0.147 4.494 4.640 0.001 0.000 0.196 288 D C 0.460 176.543 176.300 -0.362 0.000 0.992 288 D CA 1.169 54.896 54.000 -0.456 0.000 0.833 288 D CB -0.119 40.180 40.800 -0.835 0.000 0.954 288 D HN 0.418 nan 8.370 nan 0.000 0.455 289 Y N -0.347 119.846 120.300 -0.178 0.000 2.833 289 Y HA 0.294 4.844 4.550 0.000 0.000 0.339 289 Y C 0.364 175.835 175.900 -0.715 0.000 1.032 289 Y CA -0.736 57.172 58.100 -0.320 0.000 1.450 289 Y CB 0.309 38.820 38.460 0.086 0.000 1.296 289 Y HN -0.318 nan 8.280 nan 0.000 0.535 290 K N 1.389 121.452 120.400 -0.561 0.000 2.425 290 K HA 0.372 4.692 4.320 0.001 0.000 0.259 290 K C -1.748 174.654 176.600 -0.329 0.000 0.978 290 K CA -0.560 55.490 56.287 -0.394 0.000 0.883 290 K CB 0.736 33.137 32.500 -0.165 0.000 1.110 290 K HN 0.185 nan 8.250 nan 0.000 0.436 291 Y N 3.140 123.622 120.300 0.303 0.000 2.328 291 Y HA 0.213 4.763 4.550 0.000 0.000 0.337 291 Y C 0.268 176.426 175.900 0.430 0.000 0.966 291 Y CA -1.075 57.227 58.100 0.338 0.000 1.136 291 Y CB 1.049 39.701 38.460 0.321 0.000 1.170 291 Y HN 0.653 nan 8.280 nan 0.000 0.470 292 D N 0.584 121.240 120.400 0.426 0.000 2.569 292 D HA 0.186 4.826 4.640 0.001 0.000 0.266 292 D C 1.123 177.648 176.300 0.375 0.000 1.164 292 D CA -0.744 53.465 54.000 0.349 0.000 1.071 292 D CB 0.574 41.486 40.800 0.186 0.000 1.183 292 D HN 0.349 nan 8.370 nan 0.000 0.613 293 V N -1.900 118.192 119.914 0.297 0.000 2.392 293 V HA -0.246 3.874 4.120 0.001 0.000 0.249 293 V C 2.204 178.422 176.094 0.207 0.000 1.059 293 V CA 2.824 65.284 62.300 0.268 0.000 1.051 293 V CB -2.117 29.824 31.823 0.196 0.000 0.658 293 V HN 0.828 nan 8.190 nan 0.000 0.455 294 T N -1.981 112.676 114.554 0.171 0.000 2.777 294 T HA -0.241 4.109 4.350 0.001 0.000 0.266 294 T C 1.669 176.456 174.700 0.146 0.000 1.040 294 T CA 1.651 63.832 62.100 0.135 0.000 1.141 294 T CB -0.775 68.157 68.868 0.106 0.000 0.868 294 T HN 0.504 nan 8.240 nan 0.000 0.444 295 D N 1.276 121.788 120.400 0.186 0.000 2.133 295 D HA -0.083 4.558 4.640 0.001 0.000 0.195 295 D C 2.343 178.740 176.300 0.161 0.000 0.997 295 D CA 1.215 55.336 54.000 0.201 0.000 0.840 295 D CB -0.523 40.465 40.800 0.313 0.000 0.947 295 D HN 0.370 nan 8.370 nan 0.000 0.452 296 V N 1.458 121.475 119.914 0.172 0.000 2.407 296 V HA -0.224 3.896 4.120 0.001 0.000 0.248 296 V C 2.646 178.821 176.094 0.135 0.000 1.055 296 V CA 1.917 64.290 62.300 0.121 0.000 1.049 296 V CB -0.723 31.176 31.823 0.126 0.000 0.662 296 V HN 0.264 nan 8.190 nan 0.000 0.455 297 S N 0.174 115.954 115.700 0.133 0.000 2.423 297 S HA -0.171 4.299 4.470 0.001 0.000 0.231 297 S C 1.752 176.397 174.600 0.075 0.000 1.014 297 S CA 1.035 59.299 58.200 0.107 0.000 0.965 297 S CB -0.462 62.795 63.200 0.095 0.000 0.785 297 S HN 0.629 nan 8.310 nan 0.000 0.495 298 K N 1.166 121.614 120.400 0.080 0.000 2.551 298 K HA 0.298 4.618 4.320 0.001 0.000 0.192 298 K C 1.318 177.948 176.600 0.049 0.000 1.027 298 K CA 0.513 56.836 56.287 0.061 0.000 1.059 298 K CB -0.102 32.443 32.500 0.074 0.000 0.831 298 K HN 0.531 nan 8.250 nan 0.000 0.508 299 A N 0.127 122.981 122.820 0.056 0.000 2.430 299 A HA 0.329 4.649 4.320 0.001 0.000 0.243 299 A C 1.161 178.728 177.584 -0.029 0.000 1.254 299 A CA 0.400 52.461 52.037 0.040 0.000 0.914 299 A CB 0.166 19.213 19.000 0.078 0.000 0.998 299 A HN 0.317 nan 8.150 nan 0.000 0.515 300 G N -0.909 107.852 108.800 -0.065 0.000 2.144 300 G HA2 -0.154 3.807 3.960 0.001 0.000 0.218 300 G HA3 -0.154 3.807 3.960 0.001 0.000 0.218 300 G C -0.083 174.609 174.900 -0.347 0.000 0.988 300 G CA 0.081 45.060 45.100 -0.201 0.000 0.659 300 G HN 0.611 nan 8.290 nan 0.000 0.522 301 H N 0.468 119.539 119.070 0.002 0.000 2.616 301 H HA 0.696 5.253 4.556 0.001 0.000 0.353 301 H C 0.652 175.991 175.328 0.019 0.000 1.170 301 H CA 0.550 56.602 56.048 0.006 0.000 1.212 301 H CB 1.855 31.629 29.762 0.019 0.000 1.653 301 H HN 0.426 nan 8.280 nan 0.000 0.537 302 T N -1.589 113.054 114.554 0.148 0.000 2.937 302 T HA 0.297 4.648 4.350 0.001 0.000 0.283 302 T C 1.570 176.328 174.700 0.095 0.000 1.012 302 T CA -0.956 61.199 62.100 0.090 0.000 0.997 302 T CB 0.791 69.692 68.868 0.056 0.000 1.136 302 T HN 0.427 nan 8.240 nan 0.000 0.551 303 L N 0.412 121.680 121.223 0.076 0.000 2.265 303 L HA -0.076 4.265 4.340 0.001 0.000 0.215 303 L C 2.777 179.684 176.870 0.061 0.000 1.117 303 L CA 1.137 56.021 54.840 0.072 0.000 0.782 303 L CB -0.472 41.624 42.059 0.062 0.000 0.914 303 L HN 0.750 nan 8.230 nan 0.000 0.441 304 E N -0.114 120.117 120.200 0.053 0.000 2.171 304 E HA -0.255 4.095 4.350 0.001 0.000 0.197 304 E C 2.024 178.649 176.600 0.042 0.000 0.997 304 E CA 1.312 57.737 56.400 0.041 0.000 0.810 304 E CB -0.007 29.713 29.700 0.034 0.000 0.738 304 E HN 0.375 nan 8.360 nan 0.000 0.467 305 L N -0.147 121.108 121.223 0.054 0.000 2.269 305 L HA 0.104 4.445 4.340 0.001 0.000 0.200 305 L C 2.122 179.020 176.870 0.047 0.000 1.069 305 L CA 0.805 55.666 54.840 0.035 0.000 0.804 305 L CB -0.130 41.940 42.059 0.019 0.000 0.987 305 L HN -0.046 nan 8.230 nan 0.000 0.468 306 I N -0.231 120.386 120.570 0.079 0.000 2.315 306 I HA -0.206 3.964 4.170 0.001 0.000 0.248 306 I C 2.504 178.694 176.117 0.122 0.000 1.117 306 I CA 1.258 62.630 61.300 0.120 0.000 1.404 306 I CB -0.467 37.621 38.000 0.148 0.000 1.071 306 I HN 0.402 nan 8.210 nan 0.000 0.419 307 E N 1.786 122.041 120.200 0.092 0.000 2.031 307 E HA -0.193 4.157 4.350 0.001 0.000 0.193 307 E C -0.502 176.143 176.600 0.074 0.000 0.994 307 E CA 1.670 58.119 56.400 0.081 0.000 0.800 307 E CB -1.037 28.701 29.700 0.063 0.000 0.752 307 E HN 0.282 nan 8.360 nan 0.000 0.447 308 P HA -0.105 nan 4.420 nan 0.000 0.221 308 P C 1.712 179.069 177.300 0.094 0.000 1.150 308 P CA 0.682 63.822 63.100 0.066 0.000 0.800 308 P CB -0.183 31.543 31.700 0.043 0.000 0.787 309 L N -0.553 120.725 121.223 0.091 0.000 2.017 309 L HA -0.122 4.218 4.340 0.001 0.000 0.208 309 L C 2.107 179.071 176.870 0.157 0.000 1.073 309 L CA 1.927 56.845 54.840 0.130 0.000 0.745 309 L CB -1.279 40.861 42.059 0.135 0.000 0.894 309 L HN -0.167 nan 8.230 nan 0.000 0.432 310 I N -0.191 120.446 120.570 0.111 0.000 2.226 310 I HA -0.260 3.911 4.170 0.001 0.000 0.245 310 I C 2.468 178.554 176.117 -0.052 0.000 1.100 310 I CA 1.290 62.582 61.300 -0.013 0.000 1.374 310 I CB -1.165 36.881 38.000 0.078 0.000 1.057 310 I HN 0.369 nan 8.210 nan 0.000 0.413 311 K N 0.076 120.492 120.400 0.028 0.000 2.057 311 K HA -0.218 4.102 4.320 0.001 0.000 0.207 311 K C 2.182 178.784 176.600 0.003 0.000 1.049 311 K CA 1.313 57.611 56.287 0.018 0.000 0.931 311 K CB -0.573 31.952 32.500 0.042 0.000 0.714 311 K HN 0.183 nan 8.250 nan 0.000 0.440 312 F N 2.979 122.880 119.950 -0.083 0.000 2.065 312 F HA -0.296 4.231 4.527 0.001 0.000 0.298 312 F C 2.433 178.139 175.800 -0.157 0.000 1.112 312 F CA 1.699 59.645 58.000 -0.091 0.000 1.212 312 F CB -0.164 38.797 39.000 -0.066 0.000 0.975 312 F HN 0.015 nan 8.300 nan 0.000 0.476 313 Q N 0.261 119.909 119.800 -0.254 0.000 2.084 313 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 313 Q C 2.560 178.239 176.000 -0.535 0.000 0.978 313 Q CA 1.792 57.205 55.803 -0.650 0.000 0.844 313 Q CB -1.056 26.789 28.738 -1.489 0.000 0.898 313 Q HN 0.447 nan 8.270 nan 0.000 0.426 314 V N 0.363 120.090 119.914 -0.313 0.000 2.307 314 V HA -0.173 3.948 4.120 0.001 0.000 0.245 314 V C 2.329 178.360 176.094 -0.105 0.000 1.045 314 V CA 1.983 64.251 62.300 -0.053 0.000 1.024 314 V CB -1.186 30.649 31.823 0.019 0.000 0.651 314 V HN 0.440 nan 8.190 nan 0.000 0.449 315 G N -0.438 108.260 108.800 -0.170 0.000 2.422 315 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 315 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 315 G C 1.548 176.314 174.900 -0.223 0.000 1.140 315 G CA 0.928 45.931 45.100 -0.162 0.000 0.775 315 G HN 0.405 nan 8.290 nan 0.000 0.545 316 L N 0.471 121.460 121.223 -0.390 0.000 2.027 316 L HA 0.130 4.471 4.340 0.001 0.000 0.206 316 L C 2.594 179.363 176.870 -0.169 0.000 1.074 316 L CA 1.681 56.298 54.840 -0.371 0.000 0.745 316 L CB -0.492 41.184 42.059 -0.639 0.000 0.898 316 L HN -0.066 nan 8.230 nan 0.000 0.433 317 K N 0.419 120.748 120.400 -0.118 0.000 2.034 317 K HA -0.229 4.092 4.320 0.001 0.000 0.214 317 K C 2.070 178.665 176.600 -0.008 0.000 1.051 317 K CA 1.772 58.053 56.287 -0.010 0.000 0.931 317 K CB -0.413 32.133 32.500 0.078 0.000 0.715 317 K HN 0.414 nan 8.250 nan 0.000 0.446 318 K N 0.636 121.023 120.400 -0.023 0.000 2.281 318 K HA -0.077 4.244 4.320 0.001 0.000 0.203 318 K C 2.009 178.607 176.600 -0.005 0.000 1.046 318 K CA 0.692 56.974 56.287 -0.009 0.000 0.938 318 K CB -0.109 32.381 32.500 -0.018 0.000 0.737 318 K HN 0.150 nan 8.250 nan 0.000 0.458 319 L N 0.349 121.558 121.223 -0.022 0.000 2.376 319 L HA -0.059 4.281 4.340 0.001 0.000 0.219 319 L C -0.278 176.623 176.870 0.051 0.000 1.133 319 L CA 0.304 55.140 54.840 -0.007 0.000 0.816 319 L CB -0.765 41.272 42.059 -0.037 0.000 0.933 319 L HN 0.324 nan 8.230 nan 0.000 0.449 320 N N 0.705 119.440 118.700 0.057 0.000 2.688 320 N HA -0.184 4.556 4.740 0.001 0.000 0.258 320 N C -0.481 175.133 175.510 0.173 0.000 1.016 320 N CA -0.022 53.088 53.050 0.100 0.000 0.747 320 N CB -1.142 37.416 38.487 0.118 0.000 0.895 320 N HN 0.249 nan 8.380 nan 0.000 0.543 321 L N 0.842 122.145 121.223 0.132 0.000 2.439 321 L HA 0.122 4.463 4.340 0.001 0.000 0.269 321 L C 1.323 178.345 176.870 0.253 0.000 1.179 321 L CA -0.183 54.768 54.840 0.186 0.000 0.828 321 L CB 0.332 42.465 42.059 0.124 0.000 1.106 321 L HN 0.380 nan 8.230 nan 0.000 0.467 322 H N 1.460 120.612 119.070 0.136 0.000 2.790 322 H HA -0.063 4.494 4.556 0.001 0.000 0.358 322 H C 0.667 176.012 175.328 0.029 0.000 1.103 322 H CA -0.279 55.810 56.048 0.069 0.000 1.426 322 H CB 1.236 31.076 29.762 0.129 0.000 1.424 322 H HN 0.666 nan 8.280 nan 0.000 0.599 323 E N 2.112 122.385 120.200 0.122 0.000 2.130 323 E HA -0.259 4.091 4.350 0.001 0.000 0.196 323 E C 1.210 177.832 176.600 0.037 0.000 0.998 323 E CA 1.553 58.000 56.400 0.077 0.000 0.806 323 E CB 0.190 29.950 29.700 0.100 0.000 0.738 323 E HN 0.616 nan 8.360 nan 0.000 0.459 324 E N 0.619 120.797 120.200 -0.036 0.000 2.097 324 E HA -0.218 4.132 4.350 0.001 0.000 0.196 324 E C 1.916 178.367 176.600 -0.250 0.000 1.000 324 E CA 1.754 58.008 56.400 -0.242 0.000 0.804 324 E CB -0.072 29.234 29.700 -0.656 0.000 0.740 324 E HN 0.391 nan 8.360 nan 0.000 0.454 325 E N -0.932 119.174 120.200 -0.158 0.000 2.072 325 E HA -0.174 4.176 4.350 0.001 0.000 0.190 325 E C 1.968 178.576 176.600 0.013 0.000 0.982 325 E CA 1.021 57.390 56.400 -0.051 0.000 0.803 325 E CB -0.142 29.598 29.700 0.066 0.000 0.755 325 E HN 0.329 nan 8.360 nan 0.000 0.453 326 H N 0.640 119.665 119.070 -0.075 0.000 2.319 326 H HA -0.139 4.417 4.556 0.000 0.000 0.299 326 H C 2.057 177.279 175.328 -0.177 0.000 1.092 326 H CA 2.169 58.145 56.048 -0.120 0.000 1.302 326 H CB -0.185 29.489 29.762 -0.147 0.000 1.373 326 H HN 0.121 nan 8.280 nan 0.000 0.497 327 V N -1.296 118.507 119.914 -0.185 0.000 2.453 327 V HA -0.116 4.004 4.120 0.001 0.000 0.247 327 V C 2.465 178.551 176.094 -0.013 0.000 1.048 327 V CA 1.643 63.832 62.300 -0.186 0.000 1.049 327 V CB -0.915 30.882 31.823 -0.042 0.000 0.672 327 V HN 0.364 nan 8.190 nan 0.000 0.457 328 L N -0.663 120.539 121.223 -0.036 0.000 2.046 328 L HA -0.101 4.239 4.340 0.001 0.000 0.208 328 L C 2.594 179.467 176.870 0.006 0.000 1.077 328 L CA 1.765 56.606 54.840 0.002 0.000 0.747 328 L CB -0.597 41.456 42.059 -0.011 0.000 0.896 328 L HN 0.373 nan 8.230 nan 0.000 0.432 329 L N -0.480 120.720 121.223 -0.039 0.000 2.042 329 L HA -0.241 4.100 4.340 0.001 0.000 0.210 329 L C 2.490 179.320 176.870 -0.067 0.000 1.076 329 L CA 1.820 56.634 54.840 -0.042 0.000 0.749 329 L CB -0.355 41.672 42.059 -0.053 0.000 0.893 329 L HN 0.175 nan 8.230 nan 0.000 0.432 330 M N -1.275 118.225 119.600 -0.167 0.000 2.108 330 M HA -0.237 4.243 4.480 0.001 0.000 0.261 330 M C 2.261 178.599 176.300 0.065 0.000 1.066 330 M CA 1.960 57.167 55.300 -0.155 0.000 1.107 330 M CB -0.614 31.704 32.600 -0.469 0.000 1.356 330 M HN 0.443 nan 8.290 nan 0.000 0.406 331 A N 0.370 123.297 122.820 0.178 0.000 1.898 331 A HA -0.108 4.213 4.320 0.001 0.000 0.216 331 A C 2.031 179.669 177.584 0.090 0.000 1.181 331 A CA 1.383 53.528 52.037 0.179 0.000 0.620 331 A CB -0.808 18.253 19.000 0.101 0.000 0.819 331 A HN 0.455 nan 8.150 nan 0.000 0.442 332 I N -0.908 119.703 120.570 0.067 0.000 2.315 332 I HA -0.269 3.901 4.170 0.001 0.000 0.248 332 I C 2.655 178.803 176.117 0.051 0.000 1.117 332 I CA 1.069 62.406 61.300 0.062 0.000 1.404 332 I CB -0.403 37.637 38.000 0.066 0.000 1.071 332 I HN 0.554 nan 8.210 nan 0.000 0.419 333 C N 1.289 120.610 119.300 0.034 0.000 2.413 333 C HA -0.183 4.277 4.460 0.001 0.000 0.276 333 C C 2.731 177.745 174.990 0.039 0.000 1.248 333 C CA 1.031 60.063 59.018 0.023 0.000 1.742 333 C CB -0.868 26.871 27.740 -0.002 0.000 2.017 333 C HN 0.414 nan 8.230 nan 0.000 0.481 334 I N 0.764 121.369 120.570 0.059 0.000 2.202 334 I HA -0.088 4.082 4.170 0.001 0.000 0.242 334 I C 1.191 177.380 176.117 0.119 0.000 1.091 334 I CA 1.223 62.572 61.300 0.082 0.000 1.368 334 I CB -0.307 37.736 38.000 0.072 0.000 1.058 334 I HN 0.083 nan 8.210 nan 0.000 0.410 335 V N 1.966 121.953 119.914 0.122 0.000 2.052 335 V HA 0.104 4.224 4.120 0.001 0.000 0.281 335 V C 0.036 176.177 176.094 0.078 0.000 1.668 335 V CA 0.035 62.412 62.300 0.128 0.000 1.621 335 V CB -1.006 30.900 31.823 0.138 0.000 1.488 335 V HN 0.165 nan 8.190 nan 0.000 0.513 336 S N 4.647 120.386 115.700 0.064 0.000 2.422 336 S HA 0.350 4.820 4.470 0.001 0.000 0.308 336 S C -1.318 173.302 174.600 0.033 0.000 1.097 336 S CA -0.931 57.295 58.200 0.043 0.000 1.099 336 S CB 1.709 64.929 63.200 0.034 0.000 0.976 336 S HN 0.431 nan 8.310 nan 0.000 0.471 337 P HA -0.058 nan 4.420 nan 0.000 0.233 337 P C 0.541 177.849 177.300 0.013 0.000 1.167 337 P CA 0.793 63.903 63.100 0.017 0.000 0.770 337 P CB 0.047 31.756 31.700 0.016 0.000 0.837 338 D N -1.525 118.884 120.400 0.015 0.000 2.339 338 D HA -0.020 4.620 4.640 0.001 0.000 0.217 338 D C 0.489 176.795 176.300 0.010 0.000 1.050 338 D CA -0.064 53.943 54.000 0.011 0.000 0.856 338 D CB -0.250 40.556 40.800 0.010 0.000 0.922 338 D HN -0.053 nan 8.370 nan 0.000 0.518 339 R N 2.340 122.849 120.500 0.013 0.000 2.522 339 R HA 0.179 4.520 4.340 0.001 0.000 0.284 339 R C -2.097 174.209 176.300 0.010 0.000 1.032 339 R CA -1.383 54.725 56.100 0.014 0.000 1.049 339 R CB -0.596 29.716 30.300 0.020 0.000 0.956 339 R HN 0.203 nan 8.270 nan 0.000 0.422 340 P HA 0.000 nan 4.420 nan 0.000 0.265 340 P C 0.677 177.980 177.300 0.005 0.000 1.193 340 P CA 0.488 63.592 63.100 0.007 0.000 0.765 340 P CB 0.572 32.277 31.700 0.009 0.000 0.823 341 G N 1.364 110.165 108.800 0.002 0.000 2.195 341 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 341 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 341 G C 0.064 174.960 174.900 -0.007 0.000 0.984 341 G CA -0.128 44.971 45.100 -0.002 0.000 0.633 341 G HN 0.554 nan 8.290 nan 0.000 0.525 342 V N 2.110 122.020 119.914 -0.006 0.000 2.540 342 V HA 0.125 4.246 4.120 0.001 0.000 0.297 342 V C 1.566 177.651 176.094 -0.015 0.000 1.024 342 V CA 0.831 63.124 62.300 -0.012 0.000 1.105 342 V CB 1.523 33.342 31.823 -0.007 0.000 0.938 342 V HN 0.414 nan 8.190 nan 0.000 0.482 343 Q N 2.311 122.098 119.800 -0.023 0.000 2.084 343 Q HA 0.032 4.372 4.340 0.001 0.000 0.194 343 Q C 0.930 176.916 176.000 -0.023 0.000 0.969 343 Q CA 0.715 56.504 55.803 -0.022 0.000 0.829 343 Q CB -0.039 28.683 28.738 -0.026 0.000 0.904 343 Q HN 0.775 nan 8.270 nan 0.000 0.464 344 D N 0.742 121.123 120.400 -0.031 0.000 2.619 344 D HA 0.259 4.899 4.640 0.001 0.000 0.224 344 D C 0.551 176.836 176.300 -0.025 0.000 1.133 344 D CA -0.099 53.883 54.000 -0.029 0.000 1.017 344 D CB 0.417 41.193 40.800 -0.039 0.000 1.077 344 D HN 0.150 nan 8.370 nan 0.000 0.503 345 A N 3.060 125.871 122.820 -0.016 0.000 1.972 345 A HA -0.168 4.153 4.320 0.001 0.000 0.219 345 A C 2.150 179.730 177.584 -0.006 0.000 1.169 345 A CA 0.966 52.998 52.037 -0.008 0.000 0.635 345 A CB -0.061 18.937 19.000 -0.004 0.000 0.810 345 A HN 0.260 nan 8.150 nan 0.000 0.446 346 K N -0.681 119.715 120.400 -0.007 0.000 2.057 346 K HA -0.103 4.217 4.320 0.001 0.000 0.207 346 K C 1.879 178.476 176.600 -0.006 0.000 1.049 346 K CA 1.243 57.527 56.287 -0.005 0.000 0.931 346 K CB -0.693 31.803 32.500 -0.006 0.000 0.714 346 K HN 0.471 nan 8.250 nan 0.000 0.440 347 L N 1.063 122.278 121.223 -0.014 0.000 2.072 347 L HA -0.099 4.241 4.340 0.001 0.000 0.205 347 L C 2.135 178.997 176.870 -0.014 0.000 1.079 347 L CA 1.185 56.015 54.840 -0.017 0.000 0.752 347 L CB -0.317 41.723 42.059 -0.031 0.000 0.906 347 L HN -0.171 nan 8.230 nan 0.000 0.436 348 V N -0.130 119.775 119.914 -0.016 0.000 2.295 348 V HA -0.320 3.800 4.120 0.001 0.000 0.246 348 V C 2.565 178.668 176.094 0.015 0.000 1.049 348 V CA 2.084 64.382 62.300 -0.003 0.000 1.024 348 V CB -0.736 31.085 31.823 -0.003 0.000 0.648 348 V HN 0.599 nan 8.190 nan 0.000 0.447 349 E N 0.203 120.410 120.200 0.013 0.000 2.077 349 E HA -0.236 4.114 4.350 0.001 0.000 0.193 349 E C 2.225 178.838 176.600 0.021 0.000 0.989 349 E CA 1.369 57.781 56.400 0.020 0.000 0.800 349 E CB -0.238 29.472 29.700 0.016 0.000 0.746 349 E HN 0.572 nan 8.360 nan 0.000 0.452 350 A N 0.920 123.748 122.820 0.014 0.000 1.877 350 A HA -0.174 4.147 4.320 0.001 0.000 0.216 350 A C 2.147 179.744 177.584 0.020 0.000 1.186 350 A CA 1.458 53.503 52.037 0.014 0.000 0.620 350 A CB -0.619 18.384 19.000 0.007 0.000 0.822 350 A HN 0.328 nan 8.150 nan 0.000 0.443 351 I N -0.818 119.765 120.570 0.023 0.000 2.179 351 I HA -0.302 3.869 4.170 0.001 0.000 0.242 351 I C 2.815 178.958 176.117 0.043 0.000 1.088 351 I CA 1.780 63.100 61.300 0.034 0.000 1.357 351 I CB -0.386 37.639 38.000 0.041 0.000 1.051 351 I HN 0.487 nan 8.210 nan 0.000 0.409 352 Q N 0.738 120.566 119.800 0.047 0.000 2.096 352 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 352 Q C 1.706 177.738 176.000 0.053 0.000 0.982 352 Q CA 1.879 57.715 55.803 0.055 0.000 0.850 352 Q CB 0.026 28.798 28.738 0.056 0.000 0.901 352 Q HN 0.459 nan 8.270 nan 0.000 0.422 353 D N -0.127 120.298 120.400 0.042 0.000 2.117 353 D HA -0.176 4.464 4.640 0.001 0.000 0.197 353 D C 1.854 178.172 176.300 0.029 0.000 0.987 353 D CA 1.041 55.063 54.000 0.036 0.000 0.829 353 D CB -0.206 40.609 40.800 0.025 0.000 0.961 353 D HN 0.209 nan 8.370 nan 0.000 0.460 354 R N 0.239 120.757 120.500 0.029 0.000 2.105 354 R HA -0.078 4.263 4.340 0.001 0.000 0.239 354 R C 2.320 178.639 176.300 0.033 0.000 1.135 354 R CA 0.893 57.010 56.100 0.028 0.000 0.967 354 R CB -0.188 30.130 30.300 0.030 0.000 0.861 354 R HN 0.176 nan 8.270 nan 0.000 0.442 355 L N -0.643 120.604 121.223 0.041 0.000 2.072 355 L HA -0.063 4.277 4.340 0.001 0.000 0.205 355 L C 2.436 179.341 176.870 0.058 0.000 1.079 355 L CA 1.107 55.975 54.840 0.046 0.000 0.752 355 L CB -0.334 41.755 42.059 0.050 0.000 0.906 355 L HN 0.148 nan 8.230 nan 0.000 0.436 356 S N 0.068 115.810 115.700 0.069 0.000 2.368 356 S HA -0.133 4.337 4.470 0.001 0.000 0.225 356 S C 1.783 176.370 174.600 -0.022 0.000 1.030 356 S CA 1.226 59.481 58.200 0.092 0.000 0.999 356 S CB -0.320 62.956 63.200 0.126 0.000 0.844 356 S HN 0.420 nan 8.310 nan 0.000 0.459 357 N N 1.178 119.862 118.700 -0.026 0.000 2.166 357 N HA -0.054 4.687 4.740 0.001 0.000 0.186 357 N C 1.766 177.263 175.510 -0.022 0.000 1.019 357 N CA 1.355 54.373 53.050 -0.053 0.000 0.856 357 N CB -0.868 37.603 38.487 -0.025 0.000 0.993 357 N HN 0.342 nan 8.380 nan 0.000 0.426 358 T N 1.639 116.204 114.554 0.017 0.000 2.746 358 T HA -0.104 4.246 4.350 0.001 0.000 0.267 358 T C 1.957 176.706 174.700 0.083 0.000 1.039 358 T CA 0.654 62.785 62.100 0.052 0.000 1.142 358 T CB -0.286 68.613 68.868 0.052 0.000 0.866 358 T HN 0.111 nan 8.240 nan 0.000 0.444 359 L N 1.104 122.367 121.223 0.067 0.000 2.056 359 L HA -0.030 4.310 4.340 0.001 0.000 0.207 359 L C 2.413 179.338 176.870 0.091 0.000 1.078 359 L CA 1.711 56.619 54.840 0.113 0.000 0.749 359 L CB -0.728 41.422 42.059 0.152 0.000 0.901 359 L HN 0.220 nan 8.230 nan 0.000 0.433 360 Q N -1.095 118.654 119.800 -0.086 0.000 2.084 360 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 360 Q C 1.984 177.949 176.000 -0.058 0.000 0.978 360 Q CA 2.187 57.871 55.803 -0.199 0.000 0.844 360 Q CB -0.326 28.162 28.738 -0.417 0.000 0.898 360 Q HN 0.553 nan 8.270 nan 0.000 0.426 361 T N 0.237 114.782 114.554 -0.015 0.000 2.777 361 T HA -0.185 4.165 4.350 0.001 0.000 0.266 361 T C 1.459 176.190 174.700 0.052 0.000 1.040 361 T CA 1.203 63.311 62.100 0.013 0.000 1.141 361 T CB -0.448 68.433 68.868 0.021 0.000 0.868 361 T HN 0.353 nan 8.240 nan 0.000 0.444 362 Y N 1.768 122.076 120.300 0.013 0.000 2.128 362 Y HA -0.157 4.393 4.550 0.001 0.000 0.284 362 Y C 2.034 177.968 175.900 0.056 0.000 1.154 362 Y CA 1.119 59.246 58.100 0.045 0.000 1.149 362 Y CB -0.514 37.983 38.460 0.062 0.000 0.976 362 Y HN 0.149 nan 8.280 nan 0.000 0.505 363 I N 0.080 120.756 120.570 0.177 0.000 2.208 363 I HA -0.368 3.802 4.170 0.001 0.000 0.245 363 I C 2.563 178.672 176.117 -0.014 0.000 1.097 363 I CA 1.502 62.856 61.300 0.091 0.000 1.363 363 I CB -0.453 37.599 38.000 0.086 0.000 1.051 363 I HN 0.219 nan 8.210 nan 0.000 0.413 364 R N 0.000 120.485 120.500 -0.026 0.000 2.073 364 R HA -0.141 4.199 4.340 0.001 0.000 0.234 364 R C 2.322 178.589 176.300 -0.055 0.000 1.134 364 R CA 1.865 57.945 56.100 -0.033 0.000 0.952 364 R CB -0.671 29.611 30.300 -0.030 0.000 0.850 364 R HN 0.434 nan 8.270 nan 0.000 0.433 365 C N -0.455 118.786 119.300 -0.098 0.000 2.512 365 C HA 0.172 4.633 4.460 0.001 0.000 0.276 365 C C 2.109 176.999 174.990 -0.166 0.000 1.368 365 C CA 0.041 58.992 59.018 -0.110 0.000 1.755 365 C CB -0.268 27.415 27.740 -0.094 0.000 2.008 365 C HN 0.386 nan 8.230 nan 0.000 0.511 366 R N -1.028 119.281 120.500 -0.318 0.000 2.517 366 R HA 0.170 4.510 4.340 0.001 0.000 0.265 366 R C -0.106 176.080 176.300 -0.189 0.000 0.921 366 R CA 0.025 55.902 56.100 -0.371 0.000 1.054 366 R CB -0.294 29.505 30.300 -0.834 0.000 1.340 366 R HN 0.589 nan 8.270 nan 0.000 0.551 367 H N 3.446 122.382 119.070 -0.222 0.000 2.641 367 H HA 0.261 4.818 4.556 0.000 0.000 0.295 367 H C -2.139 173.168 175.328 -0.035 0.000 1.070 367 H CA -1.834 54.147 56.048 -0.112 0.000 1.257 367 H CB 1.429 31.067 29.762 -0.207 0.000 1.393 367 H HN -0.123 nan 8.280 nan 0.000 0.464 368 P HA 0.100 nan 4.420 nan 0.000 0.275 368 P C -2.787 174.617 177.300 0.172 0.000 1.227 368 P CA -1.588 61.596 63.100 0.140 0.000 0.781 368 P CB 0.925 32.680 31.700 0.093 0.000 0.906 369 P HA 0.082 nan 4.420 nan 0.000 0.269 369 P C -1.550 175.795 177.300 0.075 0.000 1.215 369 P CA -0.924 62.223 63.100 0.078 0.000 0.780 369 P CB -0.453 31.276 31.700 0.049 0.000 0.898 370 P HA -0.004 nan 4.420 nan 0.000 0.231 370 P C 1.658 179.005 177.300 0.078 0.000 1.168 370 P CA 0.815 63.947 63.100 0.054 0.000 0.779 370 P CB -0.424 31.293 31.700 0.028 0.000 0.844 371 G N 1.504 110.372 108.800 0.112 0.000 2.462 371 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 371 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 371 G C 1.540 176.378 174.900 -0.105 0.000 1.121 371 G CA 1.151 46.312 45.100 0.102 0.000 0.758 371 G HN 0.483 nan 8.290 nan 0.000 0.559 372 S N -0.367 115.273 115.700 -0.100 0.000 2.603 372 S HA 0.061 4.531 4.470 0.001 0.000 0.220 372 S C 0.851 175.404 174.600 -0.080 0.000 0.967 372 S CA -0.286 57.773 58.200 -0.234 0.000 0.920 372 S CB -0.234 62.906 63.200 -0.101 0.000 0.773 372 S HN 0.513 nan 8.310 nan 0.000 0.529 373 H N 3.213 122.232 119.070 -0.085 0.000 3.091 373 H HA 0.144 4.700 4.556 0.001 0.000 0.289 373 H C 0.666 175.966 175.328 -0.046 0.000 0.995 373 H CA 0.711 56.731 56.048 -0.046 0.000 1.461 373 H CB -0.058 29.687 29.762 -0.028 0.000 1.510 373 H HN 0.112 nan 8.280 nan 0.000 0.546 374 Q N 3.097 122.622 119.800 -0.457 0.000 2.437 374 Q HA -0.247 4.093 4.340 0.001 0.000 0.274 374 Q C 1.270 177.154 176.000 -0.194 0.000 1.165 374 Q CA 0.914 56.496 55.803 -0.368 0.000 0.925 374 Q CB -1.556 26.848 28.738 -0.556 0.000 1.327 374 Q HN 0.720 nan 8.270 nan 0.000 0.505 375 L N -0.746 120.394 121.223 -0.139 0.000 2.017 375 L HA -0.168 4.173 4.340 0.001 0.000 0.208 375 L C 2.037 178.884 176.870 -0.040 0.000 1.073 375 L CA 2.459 57.227 54.840 -0.119 0.000 0.745 375 L CB -0.661 41.277 42.059 -0.202 0.000 0.894 375 L HN 0.421 nan 8.230 nan 0.000 0.432 376 Y N 0.182 120.425 120.300 -0.095 0.000 2.181 376 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 376 Y C 2.365 178.233 175.900 -0.052 0.000 1.146 376 Y CA 1.836 59.903 58.100 -0.055 0.000 1.164 376 Y CB -0.612 37.827 38.460 -0.034 0.000 0.982 376 Y HN 0.254 nan 8.280 nan 0.000 0.515 377 A N 0.238 123.004 122.820 -0.090 0.000 1.902 377 A HA -0.202 4.119 4.320 0.001 0.000 0.217 377 A C 2.203 179.677 177.584 -0.184 0.000 1.181 377 A CA 1.987 53.928 52.037 -0.160 0.000 0.623 377 A CB -0.549 18.407 19.000 -0.073 0.000 0.818 377 A HN 0.531 nan 8.150 nan 0.000 0.443 378 K N -0.879 119.431 120.400 -0.149 0.000 2.097 378 K HA -0.030 4.291 4.320 0.001 0.000 0.205 378 K C 2.059 178.579 176.600 -0.134 0.000 1.050 378 K CA 1.597 57.809 56.287 -0.125 0.000 0.938 378 K CB -0.274 32.161 32.500 -0.108 0.000 0.718 378 K HN 0.508 nan 8.250 nan 0.000 0.442 379 M N 0.423 119.926 119.600 -0.162 0.000 2.117 379 M HA -0.159 4.321 4.480 0.001 0.000 0.262 379 M C 1.866 178.054 176.300 -0.186 0.000 1.065 379 M CA 1.233 56.443 55.300 -0.151 0.000 1.114 379 M CB -0.229 32.295 32.600 -0.127 0.000 1.361 379 M HN 0.070 nan 8.290 nan 0.000 0.408 380 I N 0.119 120.494 120.570 -0.325 0.000 2.394 380 I HA -0.215 3.955 4.170 0.001 0.000 0.251 380 I C 2.435 178.470 176.117 -0.137 0.000 1.136 380 I CA 1.392 62.526 61.300 -0.277 0.000 1.425 380 I CB -1.426 36.326 38.000 -0.412 0.000 1.079 380 I HN 0.333 nan 8.210 nan 0.000 0.425 381 Q N 1.594 121.323 119.800 -0.119 0.000 2.135 381 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 381 Q C 2.049 178.050 176.000 0.001 0.000 0.981 381 Q CA 1.651 57.422 55.803 -0.054 0.000 0.856 381 Q CB -0.070 28.637 28.738 -0.052 0.000 0.902 381 Q HN 0.208 nan 8.270 nan 0.000 0.425 382 K N 0.017 120.424 120.400 0.011 0.000 2.097 382 K HA -0.081 4.239 4.320 0.001 0.000 0.206 382 K C 2.065 178.773 176.600 0.180 0.000 1.049 382 K CA 1.015 57.389 56.287 0.145 0.000 0.933 382 K CB -0.451 32.108 32.500 0.098 0.000 0.717 382 K HN 0.340 nan 8.250 nan 0.000 0.442 383 L N 0.358 121.617 121.223 0.059 0.000 2.083 383 L HA -0.143 4.198 4.340 0.001 0.000 0.209 383 L C 2.533 179.406 176.870 0.005 0.000 1.083 383 L CA 1.109 55.962 54.840 0.022 0.000 0.752 383 L CB -0.632 41.419 42.059 -0.014 0.000 0.899 383 L HN 0.089 nan 8.230 nan 0.000 0.433 384 A N 0.084 122.906 122.820 0.003 0.000 1.902 384 A HA -0.225 4.096 4.320 0.001 0.000 0.217 384 A C 1.909 179.498 177.584 0.008 0.000 1.181 384 A CA 1.951 53.988 52.037 0.000 0.000 0.623 384 A CB -0.489 18.508 19.000 -0.005 0.000 0.818 384 A HN 0.346 nan 8.150 nan 0.000 0.443 385 D N 0.149 120.578 120.400 0.047 0.000 2.117 385 D HA -0.122 4.518 4.640 0.001 0.000 0.197 385 D C 1.908 178.179 176.300 -0.049 0.000 0.987 385 D CA 1.014 55.049 54.000 0.059 0.000 0.829 385 D CB -0.431 40.500 40.800 0.219 0.000 0.961 385 D HN 0.449 nan 8.370 nan 0.000 0.460 386 L N 0.650 121.811 121.223 -0.103 0.000 2.079 386 L HA -0.176 4.164 4.340 0.001 0.000 0.210 386 L C 2.526 179.311 176.870 -0.141 0.000 1.081 386 L CA 0.988 55.685 54.840 -0.239 0.000 0.752 386 L CB -0.225 41.709 42.059 -0.207 0.000 0.896 386 L HN -0.043 nan 8.230 nan 0.000 0.433 387 R N -0.373 120.083 120.500 -0.073 0.000 2.091 387 R HA -0.100 4.240 4.340 0.001 0.000 0.238 387 R C 2.388 178.660 176.300 -0.046 0.000 1.136 387 R CA 1.560 57.631 56.100 -0.048 0.000 0.959 387 R CB -1.131 29.154 30.300 -0.025 0.000 0.856 387 R HN 0.321 nan 8.270 nan 0.000 0.437 388 S N 1.446 117.120 115.700 -0.044 0.000 2.368 388 S HA -0.008 4.462 4.470 0.001 0.000 0.224 388 S C 2.167 176.739 174.600 -0.047 0.000 1.029 388 S CA 0.777 58.957 58.200 -0.033 0.000 0.988 388 S CB -0.205 62.984 63.200 -0.018 0.000 0.838 388 S HN 0.180 nan 8.310 nan 0.000 0.462 389 L N 1.898 123.069 121.223 -0.088 0.000 2.042 389 L HA -0.168 4.172 4.340 0.001 0.000 0.210 389 L C 2.577 179.396 176.870 -0.086 0.000 1.076 389 L CA 1.105 55.875 54.840 -0.116 0.000 0.749 389 L CB -0.667 41.251 42.059 -0.235 0.000 0.893 389 L HN 0.305 nan 8.230 nan 0.000 0.432 390 N N 0.150 118.797 118.700 -0.088 0.000 2.069 390 N HA -0.214 4.526 4.740 0.001 0.000 0.191 390 N C 1.729 177.242 175.510 0.005 0.000 1.031 390 N CA 1.539 54.564 53.050 -0.041 0.000 0.852 390 N CB -0.001 38.460 38.487 -0.042 0.000 1.018 390 N HN 0.313 nan 8.380 nan 0.000 0.423 391 E N 0.306 120.500 120.200 -0.009 0.000 2.058 391 E HA -0.215 4.135 4.350 0.001 0.000 0.194 391 E C 1.735 178.333 176.600 -0.003 0.000 0.997 391 E CA 1.086 57.484 56.400 -0.003 0.000 0.801 391 E CB -0.263 29.433 29.700 -0.007 0.000 0.746 391 E HN 0.444 nan 8.360 nan 0.000 0.450 392 E N 0.651 120.849 120.200 -0.004 0.000 2.110 392 E HA -0.192 4.158 4.350 0.001 0.000 0.193 392 E C 2.030 178.633 176.600 0.006 0.000 0.988 392 E CA 1.181 57.581 56.400 0.001 0.000 0.804 392 E CB -0.334 29.367 29.700 0.002 0.000 0.745 392 E HN 0.374 nan 8.360 nan 0.000 0.458 393 H N -0.614 118.404 119.070 -0.087 0.000 2.321 393 H HA -0.083 4.473 4.556 0.001 0.000 0.300 393 H C 2.081 177.385 175.328 -0.040 0.000 1.087 393 H CA 1.703 57.676 56.048 -0.126 0.000 1.319 393 H CB -0.145 29.459 29.762 -0.264 0.000 1.379 393 H HN 0.237 nan 8.280 nan 0.000 0.501 394 S N 0.120 115.742 115.700 -0.129 0.000 2.365 394 S HA -0.187 4.283 4.470 0.001 0.000 0.225 394 S C 2.238 176.799 174.600 -0.064 0.000 1.039 394 S CA 1.887 60.026 58.200 -0.102 0.000 1.033 394 S CB -0.234 62.964 63.200 -0.003 0.000 0.887 394 S HN 0.480 nan 8.310 nan 0.000 0.447 395 K N 0.269 120.640 120.400 -0.047 0.000 2.002 395 K HA -0.120 4.201 4.320 0.001 0.000 0.209 395 K C 2.475 179.046 176.600 -0.048 0.000 1.048 395 K CA 1.712 57.977 56.287 -0.037 0.000 0.930 395 K CB -0.189 32.295 32.500 -0.026 0.000 0.714 395 K HN 0.488 nan 8.250 nan 0.000 0.438 396 Q N -0.993 118.784 119.800 -0.038 0.000 2.119 396 Q HA -0.208 4.132 4.340 0.001 0.000 0.201 396 Q C 1.981 177.918 176.000 -0.105 0.000 0.972 396 Q CA 1.559 57.345 55.803 -0.029 0.000 0.847 396 Q CB -0.220 28.605 28.738 0.144 0.000 0.903 396 Q HN 0.437 nan 8.270 nan 0.000 0.433 397 Y N 1.691 121.838 120.300 -0.255 0.000 2.145 397 Y HA -0.226 4.324 4.550 0.001 0.000 0.286 397 Y C 2.528 178.344 175.900 -0.140 0.000 1.145 397 Y CA 1.669 59.603 58.100 -0.276 0.000 1.148 397 Y CB -0.060 38.085 38.460 -0.525 0.000 0.981 397 Y HN -0.089 nan 8.280 nan 0.000 0.507 398 R N -0.254 120.241 120.500 -0.008 0.000 2.096 398 R HA -0.224 4.117 4.340 0.001 0.000 0.240 398 R C 2.663 178.903 176.300 -0.100 0.000 1.139 398 R CA 1.915 58.002 56.100 -0.022 0.000 0.952 398 R CB -0.694 29.609 30.300 0.006 0.000 0.854 398 R HN 0.437 nan 8.270 nan 0.000 0.436 399 S N 0.149 115.777 115.700 -0.120 0.000 2.368 399 S HA -0.116 4.354 4.470 0.001 0.000 0.224 399 S C 1.996 176.538 174.600 -0.097 0.000 1.029 399 S CA 1.084 59.223 58.200 -0.102 0.000 0.988 399 S CB -0.293 62.844 63.200 -0.104 0.000 0.838 399 S HN 0.458 nan 8.310 nan 0.000 0.462 400 L N 1.707 122.805 121.223 -0.209 0.000 1.989 400 L HA -0.109 4.232 4.340 0.001 0.000 0.211 400 L C 2.635 179.354 176.870 -0.252 0.000 1.071 400 L CA 2.139 56.826 54.840 -0.254 0.000 0.749 400 L CB -0.672 41.162 42.059 -0.375 0.000 0.890 400 L HN 0.622 nan 8.230 nan 0.000 0.431 401 S N -1.369 114.084 115.700 -0.412 0.000 2.481 401 S HA -0.203 4.267 4.470 0.001 0.000 0.231 401 S C 1.870 176.395 174.600 -0.126 0.000 0.996 401 S CA 0.675 58.655 58.200 -0.367 0.000 0.942 401 S CB -0.895 61.907 63.200 -0.663 0.000 0.768 401 S HN 0.528 nan 8.310 nan 0.000 0.520 402 F N 2.910 122.741 119.950 -0.198 0.000 2.293 402 F HA 0.113 4.641 4.527 0.001 0.000 0.300 402 F C 1.769 177.511 175.800 -0.096 0.000 1.086 402 F CA 1.054 58.983 58.000 -0.118 0.000 1.375 402 F CB -0.610 38.332 39.000 -0.098 0.000 1.045 402 F HN 0.438 nan 8.300 nan 0.000 0.516 403 Q N 1.687 121.436 119.800 -0.085 0.000 2.307 403 Q HA 0.181 4.521 4.340 0.001 0.000 0.261 403 Q C -2.197 173.709 176.000 -0.157 0.000 1.051 403 Q CA -1.554 54.165 55.803 -0.141 0.000 0.911 403 Q CB -0.318 28.379 28.738 -0.068 0.000 1.227 403 Q HN 0.152 nan 8.270 nan 0.000 0.418 404 P HA -0.218 nan 4.420 nan 0.000 0.222 404 P C 1.091 178.335 177.300 -0.094 0.000 1.147 404 P CA 1.331 64.347 63.100 -0.139 0.000 0.790 404 P CB 0.473 32.087 31.700 -0.142 0.000 0.780 405 E N -0.407 119.743 120.200 -0.084 0.000 2.204 405 E HA -0.176 4.174 4.350 0.001 0.000 0.194 405 E C 1.141 177.707 176.600 -0.057 0.000 0.989 405 E CA 1.181 57.545 56.400 -0.060 0.000 0.824 405 E CB -1.028 28.641 29.700 -0.050 0.000 0.756 405 E HN 0.274 nan 8.360 nan 0.000 0.477 406 N N 1.466 120.123 118.700 -0.073 0.000 2.251 406 N HA -0.092 4.649 4.740 0.001 0.000 0.181 406 N C 2.076 177.542 175.510 -0.073 0.000 1.019 406 N CA 1.688 54.692 53.050 -0.076 0.000 0.862 406 N CB -0.310 38.114 38.487 -0.105 0.000 0.992 406 N HN 0.370 nan 8.380 nan 0.000 0.429 407 S N 0.800 116.448 115.700 -0.086 0.000 2.419 407 S HA -0.048 4.423 4.470 0.001 0.000 0.233 407 S C 1.937 176.519 174.600 -0.029 0.000 1.016 407 S CA 0.625 58.788 58.200 -0.062 0.000 0.974 407 S CB -0.315 62.841 63.200 -0.072 0.000 0.786 407 S HN 0.185 nan 8.310 nan 0.000 0.492 408 M N 0.577 120.155 119.600 -0.036 0.000 2.279 408 M HA 0.015 4.495 4.480 0.001 0.000 0.264 408 M C 1.512 177.804 176.300 -0.013 0.000 1.062 408 M CA 1.093 56.380 55.300 -0.022 0.000 1.099 408 M CB -0.217 32.368 32.600 -0.026 0.000 1.394 408 M HN 0.196 nan 8.290 nan 0.000 0.426 409 K N 0.310 120.701 120.400 -0.016 0.000 2.459 409 K HA 0.227 4.547 4.320 0.001 0.000 0.193 409 K C 0.906 177.504 176.600 -0.002 0.000 1.030 409 K CA 0.340 56.622 56.287 -0.009 0.000 1.026 409 K CB -0.184 32.308 32.500 -0.013 0.000 0.809 409 K HN 0.351 nan 8.250 nan 0.000 0.504 410 L N 0.376 121.605 121.223 0.010 0.000 2.744 410 L HA 0.197 4.537 4.340 0.001 0.000 0.218 410 L C 0.991 177.873 176.870 0.019 0.000 1.190 410 L CA -0.490 54.371 54.840 0.035 0.000 0.869 410 L CB 0.296 42.410 42.059 0.091 0.000 1.652 410 L HN 0.018 nan 8.230 nan 0.000 0.519 411 T N -4.513 110.057 114.554 0.026 0.000 2.924 411 T HA 0.392 4.742 4.350 0.001 0.000 0.291 411 T C -2.246 172.462 174.700 0.013 0.000 1.045 411 T CA -1.868 60.233 62.100 0.002 0.000 1.015 411 T CB 1.897 70.749 68.868 -0.028 0.000 1.103 411 T HN 0.205 nan 8.240 nan 0.000 0.496 412 P HA -0.051 nan 4.420 nan 0.000 0.215 412 P C 1.639 178.930 177.300 -0.015 0.000 1.153 412 P CA 0.355 63.456 63.100 0.000 0.000 0.853 412 P CB 0.001 31.698 31.700 -0.005 0.000 0.788 413 L N -0.627 120.575 121.223 -0.035 0.000 2.046 413 L HA -0.120 4.221 4.340 0.001 0.000 0.208 413 L C 2.224 179.027 176.870 -0.113 0.000 1.077 413 L CA 1.750 56.545 54.840 -0.074 0.000 0.747 413 L CB -1.160 40.848 42.059 -0.085 0.000 0.896 413 L HN -0.201 nan 8.230 nan 0.000 0.432 414 V N -0.392 119.482 119.914 -0.067 0.000 2.332 414 V HA -0.322 3.798 4.120 0.001 0.000 0.248 414 V C 2.571 178.690 176.094 0.041 0.000 1.055 414 V CA 2.041 64.324 62.300 -0.027 0.000 1.038 414 V CB -0.529 31.382 31.823 0.147 0.000 0.651 414 V HN 0.426 nan 8.190 nan 0.000 0.450 415 L N -0.316 120.965 121.223 0.097 0.000 2.017 415 L HA -0.227 4.113 4.340 0.001 0.000 0.208 415 L C 2.628 179.535 176.870 0.061 0.000 1.073 415 L CA 2.110 57.037 54.840 0.144 0.000 0.745 415 L CB -0.544 41.578 42.059 0.105 0.000 0.894 415 L HN 0.439 nan 8.230 nan 0.000 0.432 416 E N -0.105 120.088 120.200 -0.013 0.000 2.051 416 E HA -0.191 4.159 4.350 0.001 0.000 0.192 416 E C 2.201 178.741 176.600 -0.100 0.000 0.991 416 E CA 1.475 57.850 56.400 -0.041 0.000 0.799 416 E CB 0.172 29.840 29.700 -0.052 0.000 0.748 416 E HN 0.254 nan 8.360 nan 0.000 0.449 417 V N 0.015 119.793 119.914 -0.226 0.000 2.379 417 V HA -0.170 3.950 4.120 0.001 0.000 0.245 417 V C 1.836 177.689 176.094 -0.401 0.000 1.044 417 V CA 1.588 63.650 62.300 -0.397 0.000 1.036 417 V CB -0.398 31.038 31.823 -0.645 0.000 0.664 417 V HN 0.298 nan 8.190 nan 0.000 0.453 418 F N -0.164 119.675 119.950 -0.184 0.000 2.656 418 F HA 0.517 5.044 4.527 0.000 0.000 0.291 418 F C 1.190 176.876 175.800 -0.191 0.000 1.122 418 F CA 0.650 58.417 58.000 -0.389 0.000 1.427 418 F CB 0.604 38.988 39.000 -1.028 0.000 1.125 418 F HN 0.321 nan 8.300 nan 0.000 0.583 419 G N 0.917 109.822 108.800 0.176 0.000 2.453 419 G HA2 -0.076 3.884 3.960 0.001 0.000 0.665 419 G HA3 -0.076 3.884 3.960 0.001 0.000 0.665 419 G C -1.777 173.306 174.900 0.305 0.000 1.411 419 G CA -1.046 44.208 45.100 0.255 0.000 0.889 419 G HN -0.002 nan 8.290 nan 0.000 0.651 420 N N 1.666 120.474 118.700 0.179 0.000 2.841 420 N HA 0.361 5.101 4.740 0.001 0.000 0.257 420 N C 0.795 176.364 175.510 0.099 0.000 1.396 420 N CA 0.495 53.620 53.050 0.126 0.000 0.823 420 N CB 0.056 38.590 38.487 0.079 0.000 1.162 420 N HN 1.017 nan 8.380 nan 0.000 0.503 421 E N 0.000 120.270 120.200 0.117 0.000 2.725 421 E HA 0.000 4.350 4.350 0.001 0.000 0.291 421 E CA 0.000 56.481 56.400 0.136 0.000 0.976 421 E CB 0.000 29.758 29.700 0.097 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440