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 3a2h_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRXXXX 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 0.000 176.603 176.600 0.005 0.000 0.988 123 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 123 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 124 L N 2.965 124.198 121.223 0.017 0.000 2.410 124 L HA 0.379 4.703 4.340 -0.026 0.000 0.273 124 L C 1.478 178.369 176.870 0.035 0.000 1.152 124 L CA -0.398 54.465 54.840 0.038 0.000 0.855 124 L CB 1.409 43.510 42.059 0.069 0.000 1.129 124 L HN 0.945 nan 8.230 nan 0.000 0.463 125 S N 1.413 117.133 115.700 0.034 0.000 2.614 125 S HA 0.138 4.592 4.470 -0.026 0.000 0.265 125 S C 0.867 175.492 174.600 0.042 0.000 1.303 125 S CA -0.743 57.475 58.200 0.030 0.000 1.000 125 S CB 1.015 64.230 63.200 0.024 0.000 0.935 125 S HN 0.679 nan 8.310 nan 0.000 0.551 126 E N 0.768 120.988 120.200 0.033 0.000 2.070 126 E HA -0.264 4.070 4.350 -0.026 0.000 0.197 126 E C 1.927 178.565 176.600 0.064 0.000 1.004 126 E CA 1.556 57.979 56.400 0.038 0.000 0.805 126 E CB -0.262 29.445 29.700 0.011 0.000 0.744 126 E HN 0.914 nan 8.360 nan 0.000 0.451 127 E N 1.161 121.392 120.200 0.052 0.000 2.070 127 E HA -0.286 4.048 4.350 -0.026 0.000 0.197 127 E C 2.148 178.819 176.600 0.118 0.000 1.004 127 E CA 1.526 57.975 56.400 0.082 0.000 0.805 127 E CB 0.042 29.771 29.700 0.050 0.000 0.744 127 E HN 0.293 nan 8.360 nan 0.000 0.451 128 Q N -0.178 119.671 119.800 0.081 0.000 2.119 128 Q HA -0.184 4.140 4.340 -0.026 0.000 0.201 128 Q C 2.354 178.406 176.000 0.085 0.000 0.972 128 Q CA 1.422 57.269 55.803 0.074 0.000 0.847 128 Q CB -0.047 28.728 28.738 0.062 0.000 0.903 128 Q HN 0.420 nan 8.270 nan 0.000 0.433 129 Q N -0.400 119.459 119.800 0.099 0.000 2.084 129 Q HA -0.232 4.093 4.340 -0.026 0.000 0.202 129 Q C 1.947 178.015 176.000 0.114 0.000 0.978 129 Q CA 1.464 57.329 55.803 0.104 0.000 0.844 129 Q CB -0.180 28.617 28.738 0.099 0.000 0.898 129 Q HN 0.454 nan 8.270 nan 0.000 0.426 130 H N 0.702 119.786 119.070 0.025 0.000 2.352 130 H HA -0.110 4.431 4.556 -0.025 0.000 0.299 130 H C 1.753 177.086 175.328 0.008 0.000 1.097 130 H CA 1.759 57.817 56.048 0.016 0.000 1.311 130 H CB -0.168 29.601 29.762 0.012 0.000 1.377 130 H HN 0.163 nan 8.280 nan 0.000 0.504 131 I N -0.391 120.157 120.570 -0.036 0.000 2.226 131 I HA -0.260 3.895 4.170 -0.026 0.000 0.245 131 I C 2.253 178.312 176.117 -0.097 0.000 1.100 131 I CA 1.343 62.583 61.300 -0.100 0.000 1.374 131 I CB -0.211 37.776 38.000 -0.023 0.000 1.057 131 I HN 0.281 nan 8.210 nan 0.000 0.413 132 I N 0.462 121.006 120.570 -0.044 0.000 2.163 132 I HA -0.278 3.877 4.170 -0.026 0.000 0.240 132 I C 2.815 178.903 176.117 -0.049 0.000 1.081 132 I CA 1.321 62.593 61.300 -0.046 0.000 1.353 132 I CB -0.545 37.441 38.000 -0.023 0.000 1.054 132 I HN 0.168 nan 8.210 nan 0.000 0.407 133 A N 1.126 123.929 122.820 -0.028 0.000 1.903 133 A HA -0.258 4.046 4.320 -0.026 0.000 0.219 133 A C 2.316 179.867 177.584 -0.056 0.000 1.191 133 A CA 1.983 54.009 52.037 -0.019 0.000 0.638 133 A CB -1.078 17.930 19.000 0.013 0.000 0.823 133 A HN 0.430 nan 8.150 nan 0.000 0.451 134 I N -0.636 119.855 120.570 -0.132 0.000 2.179 134 I HA -0.267 3.887 4.170 -0.026 0.000 0.242 134 I C 2.429 178.484 176.117 -0.104 0.000 1.088 134 I CA 1.297 62.506 61.300 -0.152 0.000 1.357 134 I CB -0.319 37.523 38.000 -0.263 0.000 1.051 134 I HN 0.316 nan 8.210 nan 0.000 0.409 135 L N 0.012 121.177 121.223 -0.096 0.000 2.056 135 L HA -0.203 4.122 4.340 -0.026 0.000 0.207 135 L C 2.508 179.421 176.870 0.071 0.000 1.078 135 L CA 1.183 56.006 54.840 -0.029 0.000 0.749 135 L CB -0.473 41.577 42.059 -0.016 0.000 0.901 135 L HN 0.265 nan 8.230 nan 0.000 0.433 136 L N -0.227 120.973 121.223 -0.037 0.000 2.083 136 L HA -0.249 4.076 4.340 -0.026 0.000 0.209 136 L C 2.201 178.953 176.870 -0.198 0.000 1.083 136 L CA 1.653 56.386 54.840 -0.178 0.000 0.752 136 L CB -0.530 41.454 42.059 -0.125 0.000 0.899 136 L HN 0.342 nan 8.230 nan 0.000 0.433 137 D N -0.112 120.276 120.400 -0.020 0.000 2.123 137 D HA -0.157 4.467 4.640 -0.026 0.000 0.200 137 D C 2.192 178.542 176.300 0.084 0.000 0.976 137 D CA 1.147 55.182 54.000 0.058 0.000 0.831 137 D CB 0.169 40.995 40.800 0.043 0.000 0.974 137 D HN 0.233 nan 8.370 nan 0.000 0.469 138 A N -0.383 122.487 122.820 0.084 0.000 1.908 138 A HA -0.223 4.082 4.320 -0.026 0.000 0.218 138 A C 2.161 179.954 177.584 0.349 0.000 1.181 138 A CA 2.066 54.194 52.037 0.152 0.000 0.627 138 A CB -1.185 17.819 19.000 0.007 0.000 0.818 138 A HN 0.534 nan 8.150 nan 0.000 0.445 139 H N -0.991 118.237 119.070 0.264 0.000 2.333 139 H HA -0.087 4.453 4.556 -0.026 0.000 0.302 139 H C 1.854 177.269 175.328 0.144 0.000 1.075 139 H CA 2.130 58.240 56.048 0.104 0.000 1.348 139 H CB -0.494 29.194 29.762 -0.125 0.000 1.393 139 H HN 0.736 nan 8.280 nan 0.000 0.509 140 H N -0.241 118.847 119.070 0.030 0.000 2.456 140 H HA -0.036 4.504 4.556 -0.027 0.000 0.296 140 H C 1.948 177.264 175.328 -0.020 0.000 1.079 140 H CA 0.801 56.825 56.048 -0.039 0.000 1.322 140 H CB 0.289 30.069 29.762 0.031 0.000 1.388 140 H HN 0.306 nan 8.280 nan 0.000 0.538 141 K N 0.115 120.597 120.400 0.136 0.000 2.211 141 K HA -0.065 4.240 4.320 -0.026 0.000 0.203 141 K C 1.626 178.254 176.600 0.048 0.000 1.050 141 K CA 1.614 57.949 56.287 0.079 0.000 0.945 141 K CB 0.286 32.830 32.500 0.073 0.000 0.732 141 K HN 0.377 nan 8.250 nan 0.000 0.451 142 T N -3.602 110.981 114.554 0.048 0.000 3.040 142 T HA 0.086 4.420 4.350 -0.026 0.000 0.266 142 T C -0.379 174.325 174.700 0.006 0.000 1.005 142 T CA -0.471 61.642 62.100 0.023 0.000 0.906 142 T CB 0.014 68.931 68.868 0.081 0.000 1.082 142 T HN 0.008 nan 8.240 nan 0.000 0.531 143 Y N 2.186 122.376 120.300 -0.183 0.000 2.332 143 Y HA 0.534 5.070 4.550 -0.022 0.000 0.326 143 Y C -1.424 174.384 175.900 -0.153 0.000 0.978 143 Y CA -1.771 56.221 58.100 -0.180 0.000 1.205 143 Y CB 1.484 39.693 38.460 -0.418 0.000 1.131 143 Y HN 0.053 nan 8.280 nan 0.000 0.462 144 D N 8.475 128.714 120.400 -0.268 0.000 2.443 144 D HA 0.302 4.926 4.640 -0.026 0.000 0.221 144 D C -2.046 173.890 176.300 -0.606 0.000 1.097 144 D CA -2.603 51.236 54.000 -0.268 0.000 0.865 144 D CB 1.589 42.288 40.800 -0.168 0.000 1.034 144 D HN 0.302 nan 8.370 nan 0.000 0.511 145 P HA -0.040 nan 4.420 nan 0.000 0.242 145 P C 0.940 177.828 177.300 -0.685 0.000 1.197 145 P CA 0.592 63.322 63.100 -0.617 0.000 0.765 145 P CB -0.029 31.607 31.700 -0.107 0.000 0.936 146 T N -5.624 108.632 114.554 -0.497 0.000 3.065 146 T HA -0.047 4.288 4.350 -0.026 0.000 0.252 146 T C 0.738 175.280 174.700 -0.264 0.000 1.099 146 T CA -0.174 61.765 62.100 -0.269 0.000 1.063 146 T CB -1.184 67.593 68.868 -0.151 0.000 0.948 146 T HN 0.019 nan 8.240 nan 0.000 0.506 147 Y N 0.084 120.179 120.300 -0.343 0.000 3.721 147 Y HA -0.298 4.235 4.550 -0.028 0.000 0.218 147 Y C 1.777 177.306 175.900 -0.619 0.000 1.188 147 Y CA -0.082 57.566 58.100 -0.754 0.000 1.607 147 Y CB -2.323 35.458 38.460 -1.132 0.000 1.496 147 Y HN 0.449 nan 8.280 nan 0.000 0.626 148 A N -0.291 122.388 122.820 -0.235 0.000 2.019 148 A HA -0.199 4.105 4.320 -0.026 0.000 0.219 148 A C 1.905 179.399 177.584 -0.151 0.000 1.164 148 A CA 1.910 53.861 52.037 -0.144 0.000 0.644 148 A CB -0.220 18.727 19.000 -0.088 0.000 0.805 148 A HN 0.519 nan 8.150 nan 0.000 0.449 149 D N -1.137 119.169 120.400 -0.157 0.000 2.347 149 D HA -0.002 4.622 4.640 -0.026 0.000 0.215 149 D C 1.034 176.991 176.300 -0.572 0.000 0.976 149 D CA 0.394 54.255 54.000 -0.232 0.000 0.884 149 D CB -0.264 40.443 40.800 -0.156 0.000 0.915 149 D HN 0.418 nan 8.370 nan 0.000 0.526 150 F N 1.126 120.475 119.950 -1.002 0.000 2.293 150 F HA -0.019 4.501 4.527 -0.012 0.000 0.300 150 F C 2.348 177.469 175.800 -1.131 0.000 1.086 150 F CA 0.211 57.245 58.000 -1.610 0.000 1.375 150 F CB -0.527 37.639 39.000 -1.389 0.000 1.045 150 F HN -0.119 nan 8.300 nan 0.000 0.516 151 R N 1.003 121.278 120.500 -0.375 0.000 2.153 151 R HA -0.208 4.117 4.340 -0.026 0.000 0.252 151 R C 1.550 177.779 176.300 -0.119 0.000 1.158 151 R CA 2.064 58.114 56.100 -0.085 0.000 0.975 151 R CB -0.560 29.713 30.300 -0.045 0.000 0.871 151 R HN 0.134 nan 8.270 nan 0.000 0.450 152 D N -0.692 119.536 120.400 -0.286 0.000 2.312 152 D HA -0.068 4.556 4.640 -0.026 0.000 0.211 152 D C 0.172 176.506 176.300 0.057 0.000 0.964 152 D CA 0.578 54.509 54.000 -0.114 0.000 0.877 152 D CB -0.055 40.689 40.800 -0.093 0.000 0.924 152 D HN 0.224 nan 8.370 nan 0.000 0.515 153 F N 1.135 121.049 119.950 -0.060 0.000 2.450 153 F HA 0.218 4.735 4.527 -0.016 0.000 0.339 153 F C 1.458 177.296 175.800 0.064 0.000 1.146 153 F CA -1.151 56.797 58.000 -0.086 0.000 1.267 153 F CB 0.632 39.450 39.000 -0.303 0.000 1.178 153 F HN -0.514 nan 8.300 nan 0.000 0.585 154 R N 2.399 123.049 120.500 0.251 0.000 2.619 154 R HA 0.005 4.330 4.340 -0.026 0.000 0.268 154 R C -2.289 174.219 176.300 0.348 0.000 0.990 154 R CA -1.046 55.182 56.100 0.212 0.000 1.092 154 R CB -0.323 30.054 30.300 0.128 0.000 0.935 154 R HN 0.248 nan 8.270 nan 0.000 0.415 155 P HA 0.084 nan 4.420 nan 0.000 0.272 155 P C -2.515 174.867 177.300 0.136 0.000 1.223 155 P CA -1.419 61.809 63.100 0.214 0.000 0.784 155 P CB 0.304 32.071 31.700 0.111 0.000 0.923 156 P HA 0.135 nan 4.420 nan 0.000 0.280 156 P C -0.792 176.489 177.300 -0.031 0.000 1.244 156 P CA -0.108 62.910 63.100 -0.136 0.000 0.784 156 P CB 0.670 32.143 31.700 -0.378 0.000 0.913 157 V N 5.013 124.937 119.914 0.017 0.000 2.376 157 V HA 0.390 4.494 4.120 -0.026 0.000 0.287 157 V C 0.653 176.763 176.094 0.026 0.000 1.015 157 V CA -0.474 61.837 62.300 0.018 0.000 0.834 157 V CB 1.115 32.954 31.823 0.028 0.000 1.001 157 V HN 0.534 nan 8.190 nan 0.000 0.428 220 L N 1.017 122.249 121.223 0.015 0.000 3.288 220 L HA 0.252 4.576 4.340 -0.026 0.000 0.293 220 L C 1.223 178.109 176.870 0.027 0.000 1.294 220 L CA 0.514 55.362 54.840 0.013 0.000 1.006 220 L CB 0.711 42.768 42.059 -0.005 0.000 1.407 220 L HN 0.093 nan 8.230 nan 0.000 0.592 221 S N -0.787 114.935 115.700 0.036 0.000 2.453 221 S HA -0.033 4.421 4.470 -0.026 0.000 0.231 221 S C 1.672 176.311 174.600 0.064 0.000 1.005 221 S CA 0.470 58.696 58.200 0.043 0.000 0.949 221 S CB 0.013 63.237 63.200 0.039 0.000 0.774 221 S HN 0.323 nan 8.310 nan 0.000 0.510 222 M N 0.747 120.393 119.600 0.077 0.000 2.502 222 M HA 0.340 4.804 4.480 -0.026 0.000 0.243 222 M C 1.632 177.995 176.300 0.105 0.000 1.130 222 M CA 0.113 55.480 55.300 0.112 0.000 1.055 222 M CB -0.878 31.802 32.600 0.133 0.000 1.457 222 M HN 0.375 nan 8.290 nan 0.000 0.488 223 L N 2.073 123.336 121.223 0.067 0.000 1.989 223 L HA -0.081 4.244 4.340 -0.026 0.000 0.211 223 L C -0.816 176.074 176.870 0.033 0.000 1.071 223 L CA 2.499 57.366 54.840 0.044 0.000 0.749 223 L CB -1.882 40.188 42.059 0.019 0.000 0.890 223 L HN 0.085 nan 8.230 nan 0.000 0.431 224 P HA -0.173 nan 4.420 nan 0.000 0.216 224 P C 1.292 178.603 177.300 0.018 0.000 1.153 224 P CA 1.724 64.841 63.100 0.028 0.000 0.848 224 P CB -0.119 31.613 31.700 0.053 0.000 0.787 225 H N -0.552 118.514 119.070 -0.006 0.000 2.357 225 H HA 0.011 4.555 4.556 -0.021 0.000 0.301 225 H C 1.813 177.048 175.328 -0.156 0.000 1.082 225 H CA 1.347 57.390 56.048 -0.008 0.000 1.342 225 H CB -0.759 29.072 29.762 0.115 0.000 1.389 225 H HN -0.058 nan 8.280 nan 0.000 0.511 226 L N -0.347 120.825 121.223 -0.085 0.000 2.156 226 L HA -0.020 4.304 4.340 -0.026 0.000 0.208 226 L C 2.751 179.461 176.870 -0.266 0.000 1.095 226 L CA 0.703 55.405 54.840 -0.229 0.000 0.770 226 L CB -0.601 41.399 42.059 -0.099 0.000 0.914 226 L HN 0.420 nan 8.230 nan 0.000 0.439 227 A N 0.246 122.962 122.820 -0.174 0.000 1.877 227 A HA -0.239 4.065 4.320 -0.026 0.000 0.216 227 A C 1.908 179.296 177.584 -0.327 0.000 1.186 227 A CA 1.987 53.927 52.037 -0.162 0.000 0.620 227 A CB -0.507 18.447 19.000 -0.077 0.000 0.822 227 A HN 0.314 nan 8.150 nan 0.000 0.443 228 D N -0.486 119.639 120.400 -0.458 0.000 2.123 228 D HA -0.148 4.477 4.640 -0.026 0.000 0.196 228 D C 1.856 177.409 176.300 -1.246 0.000 0.992 228 D CA 1.455 55.011 54.000 -0.740 0.000 0.833 228 D CB -0.406 39.959 40.800 -0.725 0.000 0.954 228 D HN 0.379 nan 8.370 nan 0.000 0.455 229 L N 0.388 120.807 121.223 -1.341 0.000 2.017 229 L HA -0.134 4.191 4.340 -0.026 0.000 0.208 229 L C 2.226 178.756 176.870 -0.566 0.000 1.073 229 L CA 1.340 55.458 54.840 -1.204 0.000 0.745 229 L CB -0.496 41.002 42.059 -0.935 0.000 0.894 229 L HN -0.124 nan 8.230 nan 0.000 0.432 230 V N -0.893 118.768 119.914 -0.423 0.000 2.295 230 V HA -0.286 3.819 4.120 -0.026 0.000 0.246 230 V C 2.776 178.725 176.094 -0.242 0.000 1.049 230 V CA 1.919 64.070 62.300 -0.248 0.000 1.024 230 V CB -0.774 30.961 31.823 -0.147 0.000 0.648 230 V HN 0.639 nan 8.190 nan 0.000 0.447 231 S N -1.362 114.166 115.700 -0.287 0.000 2.368 231 S HA -0.263 4.191 4.470 -0.026 0.000 0.225 231 S C 1.979 176.488 174.600 -0.152 0.000 1.030 231 S CA 1.995 60.048 58.200 -0.245 0.000 0.999 231 S CB -0.449 62.613 63.200 -0.230 0.000 0.844 231 S HN 0.686 nan 8.310 nan 0.000 0.459 232 Y N 1.958 122.083 120.300 -0.292 0.000 2.128 232 Y HA -0.121 4.407 4.550 -0.037 0.000 0.284 232 Y C 2.565 178.403 175.900 -0.103 0.000 1.154 232 Y CA 2.070 60.075 58.100 -0.158 0.000 1.149 232 Y CB -0.747 37.629 38.460 -0.139 0.000 0.976 232 Y HN 0.269 nan 8.280 nan 0.000 0.505 233 S N 0.519 116.186 115.700 -0.056 0.000 2.383 233 S HA -0.164 4.290 4.470 -0.026 0.000 0.227 233 S C 2.002 176.532 174.600 -0.116 0.000 1.026 233 S CA 1.514 59.665 58.200 -0.082 0.000 0.981 233 S CB -0.512 62.681 63.200 -0.011 0.000 0.818 233 S HN 0.495 nan 8.310 nan 0.000 0.472 234 I N 1.877 122.366 120.570 -0.135 0.000 2.151 234 I HA -0.304 3.850 4.170 -0.026 0.000 0.243 234 I C 2.717 178.760 176.117 -0.123 0.000 1.080 234 I CA 1.381 62.602 61.300 -0.132 0.000 1.339 234 I CB -0.461 37.417 38.000 -0.202 0.000 1.039 234 I HN 0.345 nan 8.210 nan 0.000 0.409 235 Q N 0.509 120.216 119.800 -0.156 0.000 2.096 235 Q HA -0.221 4.104 4.340 -0.026 0.000 0.204 235 Q C 2.253 178.163 176.000 -0.151 0.000 0.982 235 Q CA 1.281 56.994 55.803 -0.149 0.000 0.850 235 Q CB -0.122 28.509 28.738 -0.178 0.000 0.901 235 Q HN 0.460 nan 8.270 nan 0.000 0.422 236 K N 0.171 120.442 120.400 -0.214 0.000 2.057 236 K HA -0.067 4.238 4.320 -0.026 0.000 0.206 236 K C 2.181 178.762 176.600 -0.032 0.000 1.050 236 K CA 0.800 56.992 56.287 -0.157 0.000 0.935 236 K CB -0.447 31.919 32.500 -0.222 0.000 0.715 236 K HN 0.085 nan 8.250 nan 0.000 0.439 237 V N 2.260 122.157 119.914 -0.029 0.000 2.287 237 V HA -0.241 3.864 4.120 -0.026 0.000 0.248 237 V C 2.399 178.506 176.094 0.022 0.000 1.053 237 V CA 1.565 63.879 62.300 0.024 0.000 1.027 237 V CB -0.469 31.352 31.823 -0.003 0.000 0.646 237 V HN 0.194 nan 8.190 nan 0.000 0.447 238 I N 0.715 121.269 120.570 -0.027 0.000 2.208 238 I HA -0.218 3.937 4.170 -0.026 0.000 0.245 238 I C 2.613 178.700 176.117 -0.050 0.000 1.097 238 I CA 1.837 63.110 61.300 -0.045 0.000 1.363 238 I CB -1.027 36.956 38.000 -0.028 0.000 1.051 238 I HN 0.413 nan 8.210 nan 0.000 0.413 239 G N 0.558 109.347 108.800 -0.019 0.000 2.440 239 G HA2 -0.312 3.632 3.960 -0.026 0.000 0.218 239 G HA3 -0.312 3.632 3.960 -0.026 0.000 0.218 239 G C 1.589 176.496 174.900 0.012 0.000 1.154 239 G CA 0.664 45.761 45.100 -0.005 0.000 0.767 239 G HN 0.338 nan 8.290 nan 0.000 0.552 240 F N 2.431 122.320 119.950 -0.102 0.000 2.051 240 F HA 0.097 4.608 4.527 -0.027 0.000 0.296 240 F C 2.834 178.515 175.800 -0.198 0.000 1.122 240 F CA 1.396 59.334 58.000 -0.104 0.000 1.201 240 F CB -0.580 38.383 39.000 -0.062 0.000 0.978 240 F HN 0.230 nan 8.300 nan 0.000 0.472 241 A N 0.676 123.320 122.820 -0.293 0.000 1.927 241 A HA -0.280 4.024 4.320 -0.026 0.000 0.220 241 A C 2.295 179.380 177.584 -0.832 0.000 1.185 241 A CA 2.170 53.752 52.037 -0.759 0.000 0.639 241 A CB -0.890 17.588 19.000 -0.870 0.000 0.820 241 A HN 0.498 nan 8.150 nan 0.000 0.451 242 K N -1.250 118.911 120.400 -0.399 0.000 2.103 242 K HA -0.141 4.164 4.320 -0.026 0.000 0.207 242 K C 1.729 178.264 176.600 -0.109 0.000 1.048 242 K CA 1.528 57.751 56.287 -0.107 0.000 0.930 242 K CB -0.269 32.219 32.500 -0.019 0.000 0.716 242 K HN 0.427 nan 8.250 nan 0.000 0.444 243 M N 0.536 120.001 119.600 -0.226 0.000 2.562 243 M HA 0.065 4.529 4.480 -0.026 0.000 0.257 243 M C 0.801 176.943 176.300 -0.265 0.000 1.099 243 M CA 0.471 55.645 55.300 -0.211 0.000 1.099 243 M CB -0.530 31.943 32.600 -0.212 0.000 1.427 243 M HN -0.006 nan 8.290 nan 0.000 0.489 244 I N 2.897 123.250 120.570 -0.361 0.000 2.668 244 I HA -0.008 4.147 4.170 -0.026 0.000 0.285 244 I C -1.807 174.256 176.117 -0.091 0.000 1.168 244 I CA -1.512 59.615 61.300 -0.289 0.000 1.424 244 I CB -0.049 37.768 38.000 -0.305 0.000 1.377 244 I HN -0.100 nan 8.210 nan 0.000 0.560 245 P HA 0.037 nan 4.420 nan 0.000 0.261 245 P C 0.817 178.128 177.300 0.018 0.000 1.203 245 P CA 0.724 63.807 63.100 -0.028 0.000 0.767 245 P CB 0.546 32.224 31.700 -0.037 0.000 0.785 246 G N 3.135 111.957 108.800 0.037 0.000 2.313 246 G HA2 -0.359 3.585 3.960 -0.026 0.000 0.215 246 G HA3 -0.359 3.585 3.960 -0.026 0.000 0.215 246 G C 0.897 175.826 174.900 0.048 0.000 1.023 246 G CA 0.092 45.213 45.100 0.035 0.000 0.626 246 G HN 0.464 nan 8.290 nan 0.000 0.503 247 F N 3.244 123.160 119.950 -0.057 0.000 2.120 247 F HA -0.106 4.405 4.527 -0.027 0.000 0.300 247 F C 2.896 178.670 175.800 -0.042 0.000 1.095 247 F CA 2.699 60.667 58.000 -0.054 0.000 1.249 247 F CB -0.059 38.893 39.000 -0.079 0.000 0.995 247 F HN 0.348 nan 8.300 nan 0.000 0.480 248 R N -0.061 120.504 120.500 0.109 0.000 2.189 248 R HA -0.127 4.198 4.340 -0.026 0.000 0.223 248 R C 0.859 177.121 176.300 -0.063 0.000 1.092 248 R CA 1.718 57.836 56.100 0.030 0.000 0.989 248 R CB -0.930 29.411 30.300 0.069 0.000 0.876 248 R HN 0.263 nan 8.270 nan 0.000 0.457 249 D N 1.148 121.506 120.400 -0.070 0.000 2.349 249 D HA 0.113 4.737 4.640 -0.026 0.000 0.215 249 D C 0.729 176.965 176.300 -0.106 0.000 1.016 249 D CA 0.231 54.191 54.000 -0.068 0.000 0.870 249 D CB 0.135 40.912 40.800 -0.039 0.000 0.917 249 D HN 0.207 nan 8.370 nan 0.000 0.524 250 L N 1.375 122.486 121.223 -0.187 0.000 2.464 250 L HA 0.097 4.421 4.340 -0.026 0.000 0.264 250 L C 1.188 177.952 176.870 -0.176 0.000 1.199 250 L CA -0.405 54.309 54.840 -0.210 0.000 0.818 250 L CB 0.398 42.247 42.059 -0.349 0.000 1.102 250 L HN -0.014 nan 8.230 nan 0.000 0.473 251 T N -1.621 112.854 114.554 -0.132 0.000 2.937 251 T HA -0.062 4.273 4.350 -0.026 0.000 0.316 251 T C 1.211 175.841 174.700 -0.117 0.000 1.079 251 T CA -0.108 61.933 62.100 -0.099 0.000 1.131 251 T CB 1.065 69.890 68.868 -0.071 0.000 1.000 251 T HN 0.647 nan 8.240 nan 0.000 0.549 252 S N 1.265 116.916 115.700 -0.082 0.000 2.374 252 S HA -0.166 4.288 4.470 -0.026 0.000 0.227 252 S C 1.564 176.129 174.600 -0.059 0.000 1.037 252 S CA 1.694 59.854 58.200 -0.067 0.000 1.024 252 S CB -0.724 62.454 63.200 -0.038 0.000 0.861 252 S HN 0.820 nan 8.310 nan 0.000 0.456 253 D N 1.012 121.382 120.400 -0.050 0.000 2.117 253 D HA -0.062 4.563 4.640 -0.026 0.000 0.197 253 D C 1.698 177.972 176.300 -0.044 0.000 0.987 253 D CA 1.015 54.994 54.000 -0.035 0.000 0.829 253 D CB -0.545 40.238 40.800 -0.027 0.000 0.961 253 D HN 0.362 nan 8.370 nan 0.000 0.460 254 D N 0.354 120.710 120.400 -0.073 0.000 2.144 254 D HA -0.090 4.534 4.640 -0.026 0.000 0.200 254 D C 2.100 178.331 176.300 -0.116 0.000 0.978 254 D CA 0.596 54.544 54.000 -0.087 0.000 0.833 254 D CB -0.100 40.634 40.800 -0.110 0.000 0.961 254 D HN 0.302 nan 8.370 nan 0.000 0.470 255 Q N 0.100 119.784 119.800 -0.193 0.000 2.045 255 Q HA -0.151 4.173 4.340 -0.026 0.000 0.206 255 Q C 2.462 178.490 176.000 0.046 0.000 0.991 255 Q CA 1.078 56.759 55.803 -0.204 0.000 0.851 255 Q CB -0.116 28.470 28.738 -0.253 0.000 0.911 255 Q HN 0.346 nan 8.270 nan 0.000 0.418 256 I N -0.088 120.496 120.570 0.024 0.000 2.163 256 I HA -0.286 3.869 4.170 -0.026 0.000 0.243 256 I C 2.259 178.408 176.117 0.054 0.000 1.085 256 I CA 0.914 62.243 61.300 0.049 0.000 1.347 256 I CB -0.351 37.663 38.000 0.024 0.000 1.044 256 I HN 0.054 nan 8.210 nan 0.000 0.408 257 V N 1.040 120.974 119.914 0.033 0.000 2.332 257 V HA -0.282 3.823 4.120 -0.026 0.000 0.248 257 V C 2.372 178.499 176.094 0.055 0.000 1.055 257 V CA 1.782 64.102 62.300 0.034 0.000 1.038 257 V CB -0.513 31.318 31.823 0.014 0.000 0.651 257 V HN 0.373 nan 8.190 nan 0.000 0.450 258 L N -1.064 120.206 121.223 0.079 0.000 2.056 258 L HA -0.161 4.163 4.340 -0.026 0.000 0.207 258 L C 2.379 179.330 176.870 0.135 0.000 1.078 258 L CA 1.423 56.337 54.840 0.123 0.000 0.749 258 L CB -0.474 41.709 42.059 0.207 0.000 0.901 258 L HN 0.292 nan 8.230 nan 0.000 0.433 259 L N -0.490 120.828 121.223 0.159 0.000 2.072 259 L HA -0.174 4.151 4.340 -0.026 0.000 0.205 259 L C 2.632 179.552 176.870 0.082 0.000 1.079 259 L CA 1.239 56.149 54.840 0.116 0.000 0.752 259 L CB -0.346 41.790 42.059 0.128 0.000 0.906 259 L HN 0.158 nan 8.230 nan 0.000 0.436 260 K N -0.228 120.219 120.400 0.078 0.000 2.097 260 K HA -0.140 4.164 4.320 -0.026 0.000 0.206 260 K C 2.259 178.903 176.600 0.073 0.000 1.049 260 K CA 1.773 58.110 56.287 0.083 0.000 0.933 260 K CB -0.126 32.416 32.500 0.069 0.000 0.717 260 K HN 0.384 nan 8.250 nan 0.000 0.442 261 S N 0.039 115.767 115.700 0.047 0.000 2.446 261 S HA -0.067 4.388 4.470 -0.026 0.000 0.225 261 S C 1.998 176.597 174.600 -0.003 0.000 1.016 261 S CA 1.003 59.212 58.200 0.016 0.000 0.943 261 S CB 0.126 63.335 63.200 0.015 0.000 0.786 261 S HN 0.267 nan 8.310 nan 0.000 0.508 262 S N 1.476 117.187 115.700 0.018 0.000 2.492 262 S HA 0.441 4.895 4.470 -0.026 0.000 0.218 262 S C 2.018 176.613 174.600 -0.008 0.000 1.016 262 S CA 0.368 58.569 58.200 0.001 0.000 0.916 262 S CB -0.404 62.810 63.200 0.025 0.000 0.791 262 S HN 0.604 nan 8.310 nan 0.000 0.513 263 A N 2.336 125.175 122.820 0.032 0.000 1.884 263 A HA -0.101 4.204 4.320 -0.026 0.000 0.219 263 A C 2.134 179.729 177.584 0.018 0.000 1.197 263 A CA 1.954 54.023 52.037 0.055 0.000 0.637 263 A CB -1.099 17.983 19.000 0.137 0.000 0.827 263 A HN 0.608 nan 8.150 nan 0.000 0.450 264 I N -0.038 120.503 120.570 -0.048 0.000 2.286 264 I HA -0.199 3.955 4.170 -0.026 0.000 0.248 264 I C 2.206 178.193 176.117 -0.217 0.000 1.115 264 I CA 1.905 63.062 61.300 -0.237 0.000 1.392 264 I CB -0.349 37.237 38.000 -0.689 0.000 1.065 264 I HN 0.480 nan 8.210 nan 0.000 0.418 265 E N -0.487 119.607 120.200 -0.177 0.000 2.077 265 E HA -0.182 4.152 4.350 -0.026 0.000 0.193 265 E C 2.220 178.759 176.600 -0.101 0.000 0.989 265 E CA 1.660 57.960 56.400 -0.167 0.000 0.800 265 E CB -0.122 29.500 29.700 -0.131 0.000 0.746 265 E HN 0.394 nan 8.360 nan 0.000 0.452 266 V N 1.099 120.977 119.914 -0.061 0.000 2.548 266 V HA -0.193 3.911 4.120 -0.026 0.000 0.249 266 V C 2.162 178.250 176.094 -0.011 0.000 1.055 266 V CA 1.114 63.392 62.300 -0.038 0.000 1.065 266 V CB -0.331 31.471 31.823 -0.034 0.000 0.681 266 V HN 0.225 nan 8.190 nan 0.000 0.462 267 I N -0.343 120.213 120.570 -0.024 0.000 2.208 267 I HA -0.318 3.837 4.170 -0.026 0.000 0.245 267 I C 2.498 178.629 176.117 0.023 0.000 1.097 267 I CA 1.962 63.259 61.300 -0.005 0.000 1.363 267 I CB -0.254 37.712 38.000 -0.057 0.000 1.051 267 I HN 0.256 nan 8.210 nan 0.000 0.413 268 M N -0.432 119.153 119.600 -0.025 0.000 2.175 268 M HA -0.186 4.279 4.480 -0.026 0.000 0.264 268 M C 2.310 178.763 176.300 0.255 0.000 1.063 268 M CA 1.708 57.035 55.300 0.043 0.000 1.119 268 M CB -0.314 32.188 32.600 -0.162 0.000 1.377 268 M HN 0.225 nan 8.290 nan 0.000 0.415 269 L N 0.206 121.550 121.223 0.202 0.000 2.017 269 L HA -0.209 4.116 4.340 -0.026 0.000 0.208 269 L C 2.838 179.879 176.870 0.286 0.000 1.073 269 L CA 1.443 56.443 54.840 0.266 0.000 0.745 269 L CB -0.639 41.477 42.059 0.095 0.000 0.894 269 L HN 0.366 nan 8.230 nan 0.000 0.432 270 R N -0.044 120.579 120.500 0.206 0.000 2.148 270 R HA -0.111 4.214 4.340 -0.026 0.000 0.227 270 R C 2.183 178.756 176.300 0.455 0.000 1.103 270 R CA 1.541 57.821 56.100 0.301 0.000 0.983 270 R CB -0.720 29.747 30.300 0.277 0.000 0.874 270 R HN 0.386 nan 8.270 nan 0.000 0.451 271 S N 0.452 116.411 115.700 0.431 0.000 2.481 271 S HA -0.131 4.323 4.470 -0.026 0.000 0.231 271 S C 1.685 176.694 174.600 0.681 0.000 0.996 271 S CA 0.848 59.380 58.200 0.554 0.000 0.942 271 S CB -0.595 62.814 63.200 0.349 0.000 0.768 271 S HN 0.521 nan 8.310 nan 0.000 0.520 272 N N 1.267 120.254 118.700 0.478 0.000 2.364 272 N HA -0.194 4.531 4.740 -0.026 0.000 0.183 272 N C 1.943 177.609 175.510 0.259 0.000 1.022 272 N CA 1.082 54.327 53.050 0.325 0.000 0.883 272 N CB -0.199 38.379 38.487 0.151 0.000 0.965 272 N HN 0.714 nan 8.380 nan 0.000 0.438 273 Q N 0.365 120.300 119.800 0.226 0.000 2.230 273 Q HA -0.059 4.266 4.340 -0.026 0.000 0.202 273 Q C 1.635 177.827 176.000 0.321 0.000 0.963 273 Q CA 1.309 57.192 55.803 0.134 0.000 0.866 273 Q CB 0.101 28.799 28.738 -0.068 0.000 0.931 273 Q HN 0.379 nan 8.270 nan 0.000 0.452 274 S N -1.041 114.961 115.700 0.504 0.000 2.535 274 S HA 0.078 4.533 4.470 -0.026 0.000 0.214 274 S C 0.280 175.092 174.600 0.353 0.000 0.980 274 S CA -0.713 57.768 58.200 0.468 0.000 0.907 274 S CB -0.098 63.411 63.200 0.516 0.000 0.790 274 S HN 0.318 nan 8.310 nan 0.000 0.510 275 F N 3.173 123.218 119.950 0.158 0.000 2.538 275 F HA 0.483 4.993 4.527 -0.027 0.000 0.371 275 F C 0.395 176.116 175.800 -0.132 0.000 1.087 275 F CA 0.364 58.246 58.000 -0.197 0.000 1.250 275 F CB 0.997 39.813 39.000 -0.307 0.000 1.110 275 F HN 0.044 nan 8.300 nan 0.000 0.570 276 T N 7.040 121.045 114.554 -0.914 0.000 2.841 276 T HA 0.331 4.666 4.350 -0.026 0.000 0.283 276 T C 0.688 174.897 174.700 -0.819 0.000 1.000 276 T CA -0.734 60.999 62.100 -0.612 0.000 0.977 276 T CB 1.125 69.795 68.868 -0.329 0.000 0.979 276 T HN 0.761 nan 8.240 nan 0.000 0.446 277 M N 2.511 121.871 119.600 -0.400 0.000 2.495 277 M HA 0.112 4.577 4.480 -0.026 0.000 0.237 277 M C 1.036 177.227 176.300 -0.181 0.000 1.131 277 M CA 0.227 55.377 55.300 -0.249 0.000 1.032 277 M CB 0.142 32.705 32.600 -0.062 0.000 1.513 277 M HN 0.640 nan 8.290 nan 0.000 0.488 278 D N 1.646 121.931 120.400 -0.192 0.000 2.117 278 D HA -0.132 4.492 4.640 -0.026 0.000 0.198 278 D C 0.821 177.046 176.300 -0.125 0.000 0.982 278 D CA 1.461 55.384 54.000 -0.128 0.000 0.828 278 D CB 0.036 40.770 40.800 -0.110 0.000 0.967 278 D HN 0.526 nan 8.370 nan 0.000 0.464 279 D N -1.056 119.238 120.400 -0.175 0.000 2.556 279 D HA -0.002 4.623 4.640 -0.026 0.000 0.237 279 D C 0.263 176.464 176.300 -0.166 0.000 1.296 279 D CA -0.109 53.812 54.000 -0.133 0.000 0.807 279 D CB 0.286 41.028 40.800 -0.096 0.000 1.084 279 D HN -0.159 nan 8.370 nan 0.000 0.510 280 M N 0.711 120.128 119.600 -0.305 0.000 2.347 280 M HA -0.155 4.309 4.480 -0.026 0.000 0.198 280 M C -0.647 175.418 176.300 -0.393 0.000 0.549 280 M CA 0.534 55.629 55.300 -0.342 0.000 0.481 280 M CB -3.083 29.499 32.600 -0.031 0.000 1.393 280 M HN 0.439 nan 8.290 nan 0.000 0.905 281 S N -1.907 113.397 115.700 -0.660 0.000 2.651 281 S HA 0.826 5.280 4.470 -0.026 0.000 0.279 281 S C -0.900 173.452 174.600 -0.414 0.000 1.148 281 S CA -0.956 57.051 58.200 -0.321 0.000 0.837 281 S CB 2.294 65.453 63.200 -0.068 0.000 1.138 281 S HN 0.464 nan 8.310 nan 0.000 0.478 282 W N 1.682 123.078 121.300 0.160 0.000 2.291 282 W HA 0.343 4.993 4.660 -0.016 0.000 0.312 282 W C -0.660 175.924 176.519 0.108 0.000 1.061 282 W CA -0.270 57.215 57.345 0.233 0.000 1.296 282 W CB 1.331 31.050 29.460 0.433 0.000 1.223 282 W HN 0.729 nan 8.180 nan 0.000 0.421 283 D N 2.787 123.293 120.400 0.176 0.000 2.412 283 D HA 0.229 4.854 4.640 -0.026 0.000 0.224 283 D C -0.176 176.111 176.300 -0.022 0.000 1.093 283 D CA -0.278 53.746 54.000 0.040 0.000 0.850 283 D CB 0.696 41.491 40.800 -0.008 0.000 1.046 283 D HN 0.152 nan 8.370 nan 0.000 0.507 284 C N 3.223 122.442 119.300 -0.136 0.000 2.395 284 C HA 0.617 5.062 4.460 -0.026 0.000 0.315 284 C C 1.617 176.523 174.990 -0.141 0.000 1.399 284 C CA 0.090 58.788 59.018 -0.532 0.000 1.788 284 C CB -0.886 26.479 27.740 -0.626 0.000 2.564 284 C HN 0.899 nan 8.230 nan 0.000 0.552 285 G N 1.406 110.220 108.800 0.024 0.000 2.308 285 G HA2 -0.192 3.752 3.960 -0.026 0.000 0.221 285 G HA3 -0.192 3.752 3.960 -0.026 0.000 0.221 285 G C 0.195 175.122 174.900 0.045 0.000 1.032 285 G CA 0.412 45.567 45.100 0.092 0.000 0.623 285 G HN 1.026 nan 8.290 nan 0.000 0.506 286 S N -1.046 114.666 115.700 0.020 0.000 2.579 286 S HA 0.663 5.118 4.470 -0.026 0.000 0.272 286 S C 0.371 174.884 174.600 -0.145 0.000 1.141 286 S CA 0.533 58.697 58.200 -0.061 0.000 0.843 286 S CB 2.068 65.219 63.200 -0.082 0.000 1.122 286 S HN 0.281 nan 8.310 nan 0.000 0.468 287 Q N 0.911 120.618 119.800 -0.155 0.000 2.133 287 Q HA -0.166 4.159 4.340 -0.026 0.000 0.208 287 Q C 1.004 176.851 176.000 -0.255 0.000 0.991 287 Q CA 2.646 58.348 55.803 -0.168 0.000 0.867 287 Q CB -0.627 28.033 28.738 -0.130 0.000 0.911 287 Q HN 0.872 nan 8.270 nan 0.000 0.417 288 D N -1.731 118.439 120.400 -0.384 0.000 2.218 288 D HA -0.152 4.473 4.640 -0.026 0.000 0.204 288 D C 0.013 175.975 176.300 -0.563 0.000 0.976 288 D CA 1.067 54.739 54.000 -0.547 0.000 0.853 288 D CB 0.093 40.406 40.800 -0.813 0.000 0.939 288 D HN 0.446 nan 8.370 nan 0.000 0.481 289 Y N -0.404 119.787 120.300 -0.183 0.000 2.781 289 Y HA 0.312 4.846 4.550 -0.026 0.000 0.326 289 Y C 0.173 175.669 175.900 -0.674 0.000 1.019 289 Y CA -0.761 57.157 58.100 -0.303 0.000 1.372 289 Y CB 0.375 38.907 38.460 0.120 0.000 1.260 289 Y HN -0.310 nan 8.280 nan 0.000 0.546 290 K N 1.387 121.436 120.400 -0.584 0.000 2.425 290 K HA 0.377 4.682 4.320 -0.026 0.000 0.259 290 K C -1.757 174.600 176.600 -0.406 0.000 0.978 290 K CA -0.622 55.417 56.287 -0.414 0.000 0.883 290 K CB 0.684 33.078 32.500 -0.178 0.000 1.110 290 K HN 0.202 nan 8.250 nan 0.000 0.436 291 Y N 3.316 123.783 120.300 0.279 0.000 2.356 291 Y HA 0.183 4.720 4.550 -0.022 0.000 0.334 291 Y C 0.184 176.323 175.900 0.398 0.000 0.958 291 Y CA -1.135 57.155 58.100 0.318 0.000 1.196 291 Y CB 0.847 39.502 38.460 0.325 0.000 1.137 291 Y HN 0.654 nan 8.280 nan 0.000 0.485 292 D N 0.138 120.764 120.400 0.377 0.000 2.549 292 D HA 0.202 4.826 4.640 -0.026 0.000 0.270 292 D C 0.921 177.422 176.300 0.335 0.000 1.181 292 D CA -0.808 53.374 54.000 0.303 0.000 1.070 292 D CB 0.477 41.369 40.800 0.153 0.000 1.154 292 D HN 0.239 nan 8.370 nan 0.000 0.602 293 V N -0.122 119.948 119.914 0.260 0.000 2.324 293 V HA -0.282 3.822 4.120 -0.026 0.000 0.250 293 V C 2.604 178.816 176.094 0.196 0.000 1.060 293 V CA 3.021 65.465 62.300 0.239 0.000 1.042 293 V CB -1.317 30.611 31.823 0.174 0.000 0.650 293 V HN 0.897 nan 8.190 nan 0.000 0.450 294 T N -2.470 112.179 114.554 0.158 0.000 2.788 294 T HA -0.225 4.109 4.350 -0.026 0.000 0.268 294 T C 1.572 176.359 174.700 0.144 0.000 1.044 294 T CA 1.634 63.810 62.100 0.128 0.000 1.139 294 T CB -0.453 68.472 68.868 0.095 0.000 0.867 294 T HN 0.434 nan 8.240 nan 0.000 0.454 295 D N 1.293 121.802 120.400 0.182 0.000 2.097 295 D HA -0.047 4.578 4.640 -0.026 0.000 0.195 295 D C 2.358 178.775 176.300 0.195 0.000 0.989 295 D CA 1.058 55.180 54.000 0.203 0.000 0.827 295 D CB -0.528 40.447 40.800 0.292 0.000 0.966 295 D HN 0.359 nan 8.370 nan 0.000 0.456 296 V N 1.473 121.516 119.914 0.217 0.000 2.490 296 V HA -0.223 3.881 4.120 -0.026 0.000 0.250 296 V C 2.567 178.778 176.094 0.195 0.000 1.061 296 V CA 1.907 64.320 62.300 0.189 0.000 1.064 296 V CB -0.750 31.191 31.823 0.196 0.000 0.670 296 V HN 0.252 nan 8.190 nan 0.000 0.461 297 S N -0.339 115.462 115.700 0.168 0.000 2.414 297 S HA -0.095 4.359 4.470 -0.026 0.000 0.227 297 S C 1.767 176.426 174.600 0.099 0.000 1.022 297 S CA 0.547 58.827 58.200 0.134 0.000 0.958 297 S CB -0.297 62.970 63.200 0.112 0.000 0.797 297 S HN 0.509 nan 8.310 nan 0.000 0.493 298 K N 1.541 122.002 120.400 0.101 0.000 2.555 298 K HA 0.275 4.580 4.320 -0.026 0.000 0.193 298 K C 1.726 178.370 176.600 0.074 0.000 1.032 298 K CA 0.758 57.093 56.287 0.079 0.000 1.004 298 K CB -0.364 32.187 32.500 0.085 0.000 0.804 298 K HN 0.564 nan 8.250 nan 0.000 0.496 299 A N 0.242 123.120 122.820 0.095 0.000 2.195 299 A HA 0.269 4.574 4.320 -0.026 0.000 0.210 299 A C 1.396 178.968 177.584 -0.021 0.000 1.165 299 A CA 0.944 53.029 52.037 0.080 0.000 0.806 299 A CB 0.097 19.194 19.000 0.162 0.000 0.847 299 A HN 0.348 nan 8.150 nan 0.000 0.482 300 G N -1.703 107.074 108.800 -0.037 0.000 2.192 300 G HA2 -0.134 3.810 3.960 -0.026 0.000 0.193 300 G HA3 -0.134 3.810 3.960 -0.026 0.000 0.193 300 G C -0.020 174.759 174.900 -0.202 0.000 0.999 300 G CA 0.015 45.033 45.100 -0.137 0.000 0.659 300 G HN 0.583 nan 8.290 nan 0.000 0.503 301 H N 1.160 120.252 119.070 0.038 0.000 2.482 301 H HA 0.604 5.142 4.556 -0.029 0.000 0.344 301 H C 0.864 176.218 175.328 0.043 0.000 1.151 301 H CA 0.841 56.912 56.048 0.038 0.000 1.300 301 H CB 1.532 31.327 29.762 0.055 0.000 1.494 301 H HN 0.423 nan 8.280 nan 0.000 0.542 302 T N -1.334 113.323 114.554 0.171 0.000 2.923 302 T HA 0.279 4.613 4.350 -0.026 0.000 0.281 302 T C 1.666 176.429 174.700 0.106 0.000 0.995 302 T CA -0.954 61.210 62.100 0.107 0.000 0.985 302 T CB 0.704 69.613 68.868 0.068 0.000 1.114 302 T HN 0.440 nan 8.240 nan 0.000 0.548 303 L N -0.103 121.170 121.223 0.083 0.000 2.353 303 L HA -0.008 4.316 4.340 -0.026 0.000 0.220 303 L C 2.831 179.741 176.870 0.066 0.000 1.133 303 L CA 1.217 56.104 54.840 0.078 0.000 0.798 303 L CB -0.551 41.547 42.059 0.065 0.000 0.922 303 L HN 0.846 nan 8.230 nan 0.000 0.445 304 E N 0.122 120.356 120.200 0.058 0.000 2.268 304 E HA -0.224 4.110 4.350 -0.026 0.000 0.195 304 E C 1.981 178.608 176.600 0.044 0.000 0.995 304 E CA 0.690 57.117 56.400 0.045 0.000 0.836 304 E CB 0.221 29.941 29.700 0.035 0.000 0.763 304 E HN 0.322 nan 8.360 nan 0.000 0.491 305 L N -0.222 121.035 121.223 0.057 0.000 2.286 305 L HA 0.139 4.463 4.340 -0.026 0.000 0.203 305 L C 1.765 178.668 176.870 0.054 0.000 1.068 305 L CA 1.009 55.873 54.840 0.040 0.000 0.811 305 L CB -0.053 42.023 42.059 0.029 0.000 0.989 305 L HN 0.085 nan 8.230 nan 0.000 0.467 306 I N -0.128 120.494 120.570 0.086 0.000 2.252 306 I HA -0.254 3.900 4.170 -0.026 0.000 0.245 306 I C 2.274 178.465 176.117 0.124 0.000 1.102 306 I CA 1.302 62.678 61.300 0.126 0.000 1.385 306 I CB -0.221 37.868 38.000 0.149 0.000 1.064 306 I HN 0.337 nan 8.210 nan 0.000 0.414 307 E N 0.642 120.898 120.200 0.094 0.000 2.038 307 E HA -0.209 4.126 4.350 -0.026 0.000 0.195 307 E C -0.531 176.116 176.600 0.078 0.000 1.000 307 E CA 1.514 57.963 56.400 0.081 0.000 0.803 307 E CB -1.065 28.673 29.700 0.063 0.000 0.750 307 E HN 0.438 nan 8.360 nan 0.000 0.448 308 P HA -0.128 nan 4.420 nan 0.000 0.219 308 P C 1.428 178.783 177.300 0.092 0.000 1.150 308 P CA 0.672 63.811 63.100 0.064 0.000 0.814 308 P CB 0.059 31.780 31.700 0.035 0.000 0.787 309 L N -0.480 120.798 121.223 0.090 0.000 2.017 309 L HA -0.149 4.176 4.340 -0.026 0.000 0.208 309 L C 2.049 179.016 176.870 0.161 0.000 1.073 309 L CA 2.005 56.924 54.840 0.132 0.000 0.745 309 L CB -1.263 40.885 42.059 0.149 0.000 0.894 309 L HN -0.162 nan 8.230 nan 0.000 0.432 310 I N -0.177 120.468 120.570 0.126 0.000 2.226 310 I HA -0.264 3.890 4.170 -0.026 0.000 0.245 310 I C 2.533 178.645 176.117 -0.008 0.000 1.100 310 I CA 1.224 62.544 61.300 0.034 0.000 1.374 310 I CB -1.450 36.623 38.000 0.121 0.000 1.057 310 I HN 0.410 nan 8.210 nan 0.000 0.413 311 K N 0.653 121.085 120.400 0.053 0.000 2.044 311 K HA -0.252 4.052 4.320 -0.026 0.000 0.210 311 K C 2.340 178.955 176.600 0.024 0.000 1.049 311 K CA 1.685 57.998 56.287 0.043 0.000 0.927 311 K CB -0.567 31.970 32.500 0.063 0.000 0.713 311 K HN 0.212 nan 8.250 nan 0.000 0.443 312 F N 2.279 122.182 119.950 -0.079 0.000 2.126 312 F HA -0.233 4.279 4.527 -0.025 0.000 0.299 312 F C 2.353 178.059 175.800 -0.156 0.000 1.096 312 F CA 1.558 59.505 58.000 -0.089 0.000 1.255 312 F CB -0.142 38.819 39.000 -0.066 0.000 0.997 312 F HN 0.102 nan 8.300 nan 0.000 0.479 313 Q N 0.222 119.842 119.800 -0.300 0.000 2.119 313 Q HA -0.108 4.216 4.340 -0.026 0.000 0.201 313 Q C 2.560 178.242 176.000 -0.531 0.000 0.972 313 Q CA 1.669 57.047 55.803 -0.708 0.000 0.847 313 Q CB -0.903 26.884 28.738 -1.585 0.000 0.903 313 Q HN 0.434 nan 8.270 nan 0.000 0.433 314 V N 0.521 120.271 119.914 -0.273 0.000 2.307 314 V HA -0.173 3.931 4.120 -0.026 0.000 0.245 314 V C 2.369 178.401 176.094 -0.105 0.000 1.045 314 V CA 1.941 64.212 62.300 -0.048 0.000 1.024 314 V CB -1.341 30.496 31.823 0.024 0.000 0.651 314 V HN 0.410 nan 8.190 nan 0.000 0.449 315 G N 0.087 108.788 108.800 -0.165 0.000 2.459 315 G HA2 -0.270 3.675 3.960 -0.026 0.000 0.217 315 G HA3 -0.270 3.675 3.960 -0.026 0.000 0.217 315 G C 1.579 176.347 174.900 -0.219 0.000 1.183 315 G CA 1.217 46.217 45.100 -0.166 0.000 0.776 315 G HN 0.410 nan 8.290 nan 0.000 0.552 316 L N 0.570 121.552 121.223 -0.401 0.000 2.079 316 L HA 0.062 4.386 4.340 -0.026 0.000 0.210 316 L C 2.576 179.338 176.870 -0.180 0.000 1.081 316 L CA 2.180 56.799 54.840 -0.368 0.000 0.752 316 L CB -0.490 41.186 42.059 -0.639 0.000 0.896 316 L HN 0.188 nan 8.230 nan 0.000 0.433 317 K N -0.298 120.021 120.400 -0.135 0.000 2.103 317 K HA -0.117 4.188 4.320 -0.026 0.000 0.204 317 K C 2.022 178.616 176.600 -0.010 0.000 1.052 317 K CA 1.304 57.575 56.287 -0.027 0.000 0.945 317 K CB -0.045 32.500 32.500 0.075 0.000 0.722 317 K HN 0.194 nan 8.250 nan 0.000 0.443 318 K N -0.033 120.354 120.400 -0.022 0.000 2.439 318 K HA 0.064 4.369 4.320 -0.026 0.000 0.197 318 K C 1.286 177.889 176.600 0.005 0.000 1.041 318 K CA 0.499 56.784 56.287 -0.003 0.000 0.970 318 K CB 0.098 32.594 32.500 -0.008 0.000 0.773 318 K HN 0.121 nan 8.250 nan 0.000 0.479 319 L N 0.561 121.778 121.223 -0.010 0.000 2.478 319 L HA -0.022 4.303 4.340 -0.026 0.000 0.223 319 L C -0.487 176.427 176.870 0.074 0.000 1.140 319 L CA 0.115 54.963 54.840 0.014 0.000 0.842 319 L CB -0.767 41.283 42.059 -0.015 0.000 0.953 319 L HN 0.310 nan 8.230 nan 0.000 0.452 320 N N 0.995 119.736 118.700 0.068 0.000 2.666 320 N HA -0.200 4.524 4.740 -0.026 0.000 0.274 320 N C -0.613 175.014 175.510 0.195 0.000 1.043 320 N CA 0.144 53.257 53.050 0.106 0.000 0.782 320 N CB -1.203 37.355 38.487 0.118 0.000 0.912 320 N HN 0.269 nan 8.380 nan 0.000 0.556 321 L N 1.125 122.437 121.223 0.149 0.000 2.426 321 L HA 0.181 4.505 4.340 -0.026 0.000 0.271 321 L C 1.078 178.115 176.870 0.279 0.000 1.169 321 L CA -0.445 54.527 54.840 0.221 0.000 0.836 321 L CB 0.323 42.463 42.059 0.135 0.000 1.112 321 L HN 0.371 nan 8.230 nan 0.000 0.465 322 H N 1.230 120.378 119.070 0.130 0.000 2.871 322 H HA -0.045 4.495 4.556 -0.026 0.000 0.355 322 H C 0.758 176.100 175.328 0.023 0.000 1.092 322 H CA -0.013 56.078 56.048 0.071 0.000 1.420 322 H CB 0.507 30.358 29.762 0.149 0.000 1.400 322 H HN 0.566 nan 8.280 nan 0.000 0.604 323 E N 1.580 121.842 120.200 0.104 0.000 2.160 323 E HA -0.241 4.094 4.350 -0.026 0.000 0.195 323 E C 1.039 177.637 176.600 -0.003 0.000 0.991 323 E CA 1.296 57.731 56.400 0.059 0.000 0.810 323 E CB 0.250 29.995 29.700 0.075 0.000 0.742 323 E HN 0.639 nan 8.360 nan 0.000 0.466 324 E N 0.620 120.778 120.200 -0.071 0.000 2.070 324 E HA -0.224 4.111 4.350 -0.026 0.000 0.197 324 E C 1.887 178.327 176.600 -0.267 0.000 1.004 324 E CA 1.711 57.944 56.400 -0.278 0.000 0.805 324 E CB -0.051 29.227 29.700 -0.703 0.000 0.744 324 E HN 0.334 nan 8.360 nan 0.000 0.451 325 E N -1.006 119.092 120.200 -0.170 0.000 2.107 325 E HA -0.176 4.159 4.350 -0.026 0.000 0.191 325 E C 1.908 178.512 176.600 0.006 0.000 0.982 325 E CA 0.980 57.351 56.400 -0.049 0.000 0.809 325 E CB -0.074 29.670 29.700 0.073 0.000 0.756 325 E HN 0.315 nan 8.360 nan 0.000 0.459 326 H N 0.281 119.297 119.070 -0.091 0.000 2.326 326 H HA -0.103 4.437 4.556 -0.026 0.000 0.301 326 H C 2.024 177.231 175.328 -0.202 0.000 1.081 326 H CA 1.913 57.879 56.048 -0.137 0.000 1.334 326 H CB -0.137 29.526 29.762 -0.166 0.000 1.385 326 H HN 0.115 nan 8.280 nan 0.000 0.504 327 V N -1.175 118.574 119.914 -0.276 0.000 2.548 327 V HA -0.106 3.998 4.120 -0.026 0.000 0.249 327 V C 2.403 178.472 176.094 -0.041 0.000 1.055 327 V CA 1.605 63.749 62.300 -0.259 0.000 1.065 327 V CB -0.902 30.846 31.823 -0.126 0.000 0.681 327 V HN 0.352 nan 8.190 nan 0.000 0.462 328 L N -0.731 120.457 121.223 -0.057 0.000 2.056 328 L HA -0.080 4.244 4.340 -0.026 0.000 0.207 328 L C 2.563 179.433 176.870 0.000 0.000 1.078 328 L CA 1.598 56.430 54.840 -0.014 0.000 0.749 328 L CB -0.527 41.516 42.059 -0.027 0.000 0.901 328 L HN 0.369 nan 8.230 nan 0.000 0.433 329 L N -0.622 120.580 121.223 -0.035 0.000 2.056 329 L HA -0.194 4.131 4.340 -0.026 0.000 0.207 329 L C 2.434 179.281 176.870 -0.039 0.000 1.078 329 L CA 1.746 56.572 54.840 -0.024 0.000 0.749 329 L CB -0.361 41.685 42.059 -0.022 0.000 0.901 329 L HN 0.176 nan 8.230 nan 0.000 0.433 330 M N -1.346 118.184 119.600 -0.118 0.000 2.108 330 M HA -0.214 4.250 4.480 -0.026 0.000 0.261 330 M C 2.250 178.610 176.300 0.101 0.000 1.066 330 M CA 1.841 57.087 55.300 -0.090 0.000 1.107 330 M CB -0.559 31.834 32.600 -0.344 0.000 1.356 330 M HN 0.421 nan 8.290 nan 0.000 0.406 331 A N 0.577 123.503 122.820 0.175 0.000 1.873 331 A HA -0.123 4.181 4.320 -0.026 0.000 0.215 331 A C 2.021 179.640 177.584 0.058 0.000 1.186 331 A CA 1.429 53.539 52.037 0.121 0.000 0.616 331 A CB -0.849 18.176 19.000 0.043 0.000 0.823 331 A HN 0.440 nan 8.150 nan 0.000 0.442 332 I N -0.754 119.845 120.570 0.050 0.000 2.286 332 I HA -0.304 3.850 4.170 -0.026 0.000 0.248 332 I C 2.685 178.826 176.117 0.041 0.000 1.115 332 I CA 1.149 62.478 61.300 0.048 0.000 1.392 332 I CB -0.468 37.565 38.000 0.054 0.000 1.065 332 I HN 0.579 nan 8.210 nan 0.000 0.418 333 C N 1.457 120.776 119.300 0.032 0.000 2.388 333 C HA -0.221 4.224 4.460 -0.026 0.000 0.277 333 C C 2.771 177.782 174.990 0.035 0.000 1.210 333 C CA 1.239 60.270 59.018 0.022 0.000 1.743 333 C CB -0.905 26.840 27.740 0.008 0.000 2.047 333 C HN 0.423 nan 8.230 nan 0.000 0.458 334 I N 1.044 121.643 120.570 0.047 0.000 2.118 334 I HA -0.157 3.998 4.170 -0.026 0.000 0.241 334 I C 1.268 177.454 176.117 0.115 0.000 1.070 334 I CA 1.558 62.897 61.300 0.064 0.000 1.327 334 I CB -0.496 37.513 38.000 0.015 0.000 1.034 334 I HN 0.183 nan 8.210 nan 0.000 0.405 335 V N 1.893 121.875 119.914 0.113 0.000 2.052 335 V HA 0.087 4.191 4.120 -0.026 0.000 0.281 335 V C 0.182 176.322 176.094 0.077 0.000 1.668 335 V CA 0.013 62.392 62.300 0.131 0.000 1.621 335 V CB -1.038 30.865 31.823 0.133 0.000 1.488 335 V HN 0.177 nan 8.190 nan 0.000 0.513 336 S N 4.643 120.381 115.700 0.064 0.000 2.430 336 S HA 0.293 4.747 4.470 -0.026 0.000 0.289 336 S C -1.087 173.532 174.600 0.032 0.000 1.143 336 S CA -0.846 57.378 58.200 0.040 0.000 1.067 336 S CB 1.483 64.701 63.200 0.029 0.000 0.964 336 S HN 0.448 nan 8.310 nan 0.000 0.485 337 P HA -0.085 nan 4.420 nan 0.000 0.223 337 P C 0.403 177.709 177.300 0.010 0.000 1.151 337 P CA 0.909 64.018 63.100 0.015 0.000 0.787 337 P CB -0.045 31.663 31.700 0.013 0.000 0.788 338 D N -0.463 119.943 120.400 0.010 0.000 2.690 338 D HA 0.033 4.658 4.640 -0.026 0.000 0.236 338 D C 0.093 176.396 176.300 0.005 0.000 1.218 338 D CA -0.228 53.776 54.000 0.006 0.000 0.829 338 D CB -0.008 40.794 40.800 0.004 0.000 1.009 338 D HN 0.003 nan 8.370 nan 0.000 0.482 339 R N 1.856 122.361 120.500 0.008 0.000 2.368 339 R HA 0.352 4.676 4.340 -0.026 0.000 0.302 339 R C -2.385 173.919 176.300 0.006 0.000 1.002 339 R CA -1.990 54.114 56.100 0.008 0.000 0.929 339 R CB 0.716 31.025 30.300 0.015 0.000 1.073 339 R HN 0.139 nan 8.270 nan 0.000 0.464 340 P HA 0.031 nan 4.420 nan 0.000 0.267 340 P C 0.618 177.922 177.300 0.006 0.000 1.209 340 P CA 0.538 63.641 63.100 0.004 0.000 0.763 340 P CB 0.632 32.334 31.700 0.003 0.000 0.816 341 G N 1.850 110.653 108.800 0.004 0.000 2.238 341 G HA2 -0.213 3.732 3.960 -0.026 0.000 0.217 341 G HA3 -0.213 3.732 3.960 -0.026 0.000 0.217 341 G C 0.005 174.904 174.900 -0.001 0.000 0.996 341 G CA -0.226 44.876 45.100 0.003 0.000 0.632 341 G HN 0.536 nan 8.290 nan 0.000 0.503 342 V N 2.940 122.853 119.914 -0.002 0.000 2.493 342 V HA 0.137 4.241 4.120 -0.026 0.000 0.292 342 V C 1.578 177.666 176.094 -0.011 0.000 1.016 342 V CA 0.904 63.199 62.300 -0.008 0.000 1.097 342 V CB 1.442 33.262 31.823 -0.004 0.000 0.947 342 V HN 0.451 nan 8.190 nan 0.000 0.479 343 Q N 2.371 122.160 119.800 -0.018 0.000 2.107 343 Q HA 0.050 4.375 4.340 -0.026 0.000 0.195 343 Q C 0.337 176.326 176.000 -0.020 0.000 0.964 343 Q CA 0.790 56.583 55.803 -0.018 0.000 0.833 343 Q CB 0.151 28.877 28.738 -0.020 0.000 0.910 343 Q HN 0.722 nan 8.270 nan 0.000 0.465 344 D N 1.197 121.581 120.400 -0.027 0.000 2.767 344 D HA 0.300 4.924 4.640 -0.026 0.000 0.241 344 D C 0.604 176.890 176.300 -0.023 0.000 1.187 344 D CA -0.041 53.943 54.000 -0.027 0.000 0.999 344 D CB 0.775 41.552 40.800 -0.037 0.000 1.042 344 D HN 0.113 nan 8.370 nan 0.000 0.510 345 A N 1.107 123.918 122.820 -0.015 0.000 1.972 345 A HA -0.213 4.091 4.320 -0.026 0.000 0.219 345 A C 2.070 179.650 177.584 -0.006 0.000 1.169 345 A CA 1.188 53.220 52.037 -0.009 0.000 0.635 345 A CB -0.010 18.988 19.000 -0.004 0.000 0.810 345 A HN 0.219 nan 8.150 nan 0.000 0.446 346 K N -0.349 120.046 120.400 -0.007 0.000 2.097 346 K HA 0.009 4.313 4.320 -0.026 0.000 0.205 346 K C 1.782 178.378 176.600 -0.006 0.000 1.050 346 K CA 1.223 57.507 56.287 -0.005 0.000 0.938 346 K CB -0.306 32.191 32.500 -0.005 0.000 0.718 346 K HN 0.490 nan 8.250 nan 0.000 0.442 347 L N 0.360 121.575 121.223 -0.014 0.000 2.027 347 L HA -0.164 4.160 4.340 -0.026 0.000 0.206 347 L C 2.312 179.172 176.870 -0.015 0.000 1.074 347 L CA 0.892 55.721 54.840 -0.018 0.000 0.745 347 L CB -0.674 41.366 42.059 -0.032 0.000 0.898 347 L HN -0.026 nan 8.230 nan 0.000 0.433 348 V N 0.372 120.275 119.914 -0.017 0.000 2.332 348 V HA -0.332 3.773 4.120 -0.026 0.000 0.248 348 V C 2.536 178.637 176.094 0.012 0.000 1.055 348 V CA 2.232 64.530 62.300 -0.005 0.000 1.038 348 V CB -0.596 31.225 31.823 -0.003 0.000 0.651 348 V HN 0.548 nan 8.190 nan 0.000 0.450 349 E N 0.396 120.602 120.200 0.010 0.000 2.077 349 E HA -0.223 4.111 4.350 -0.026 0.000 0.193 349 E C 2.242 178.853 176.600 0.017 0.000 0.989 349 E CA 1.337 57.746 56.400 0.016 0.000 0.800 349 E CB -0.299 29.408 29.700 0.012 0.000 0.746 349 E HN 0.543 nan 8.360 nan 0.000 0.452 350 A N 1.070 123.897 122.820 0.011 0.000 1.917 350 A HA -0.215 4.090 4.320 -0.026 0.000 0.219 350 A C 2.170 179.764 177.584 0.016 0.000 1.182 350 A CA 1.778 53.821 52.037 0.011 0.000 0.633 350 A CB -0.717 18.286 19.000 0.005 0.000 0.819 350 A HN 0.384 nan 8.150 nan 0.000 0.448 351 I N -1.149 119.432 120.570 0.018 0.000 2.202 351 I HA -0.270 3.884 4.170 -0.026 0.000 0.242 351 I C 2.789 178.926 176.117 0.033 0.000 1.091 351 I CA 1.651 62.968 61.300 0.027 0.000 1.368 351 I CB -0.414 37.608 38.000 0.036 0.000 1.058 351 I HN 0.479 nan 8.210 nan 0.000 0.410 352 Q N 0.833 120.655 119.800 0.038 0.000 2.096 352 Q HA -0.267 4.057 4.340 -0.026 0.000 0.204 352 Q C 1.716 177.743 176.000 0.045 0.000 0.982 352 Q CA 2.037 57.867 55.803 0.044 0.000 0.850 352 Q CB 0.027 28.792 28.738 0.046 0.000 0.901 352 Q HN 0.465 nan 8.270 nan 0.000 0.422 353 D N -0.168 120.254 120.400 0.037 0.000 2.097 353 D HA -0.144 4.481 4.640 -0.026 0.000 0.195 353 D C 1.957 178.273 176.300 0.027 0.000 0.989 353 D CA 1.020 55.040 54.000 0.034 0.000 0.827 353 D CB -0.206 40.610 40.800 0.026 0.000 0.966 353 D HN 0.200 nan 8.370 nan 0.000 0.456 354 R N 0.115 120.629 120.500 0.023 0.000 2.096 354 R HA -0.105 4.219 4.340 -0.026 0.000 0.240 354 R C 2.544 178.857 176.300 0.022 0.000 1.139 354 R CA 0.858 56.970 56.100 0.020 0.000 0.952 354 R CB -0.363 29.950 30.300 0.021 0.000 0.854 354 R HN 0.212 nan 8.270 nan 0.000 0.436 355 L N -0.361 120.878 121.223 0.027 0.000 2.046 355 L HA -0.191 4.134 4.340 -0.026 0.000 0.208 355 L C 2.400 179.297 176.870 0.044 0.000 1.077 355 L CA 1.264 56.122 54.840 0.029 0.000 0.747 355 L CB -0.361 41.717 42.059 0.032 0.000 0.896 355 L HN 0.182 nan 8.230 nan 0.000 0.432 356 S N -0.007 115.728 115.700 0.059 0.000 2.356 356 S HA -0.140 4.315 4.470 -0.026 0.000 0.223 356 S C 1.726 176.321 174.600 -0.009 0.000 1.032 356 S CA 1.333 59.585 58.200 0.087 0.000 1.005 356 S CB -0.351 62.930 63.200 0.134 0.000 0.867 356 S HN 0.442 nan 8.310 nan 0.000 0.449 357 N N 1.237 119.924 118.700 -0.021 0.000 2.166 357 N HA -0.053 4.671 4.740 -0.026 0.000 0.186 357 N C 1.778 177.266 175.510 -0.037 0.000 1.019 357 N CA 1.318 54.335 53.050 -0.055 0.000 0.856 357 N CB -1.020 37.450 38.487 -0.028 0.000 0.993 357 N HN 0.330 nan 8.380 nan 0.000 0.426 358 T N 1.843 116.397 114.554 0.001 0.000 2.684 358 T HA -0.135 4.199 4.350 -0.026 0.000 0.267 358 T C 1.970 176.699 174.700 0.050 0.000 1.036 358 T CA 0.885 63.002 62.100 0.029 0.000 1.148 358 T CB -0.378 68.507 68.868 0.030 0.000 0.863 358 T HN 0.123 nan 8.240 nan 0.000 0.436 359 L N 0.995 122.238 121.223 0.033 0.000 2.017 359 L HA -0.055 4.269 4.340 -0.026 0.000 0.208 359 L C 2.505 179.394 176.870 0.031 0.000 1.073 359 L CA 1.757 56.636 54.840 0.066 0.000 0.745 359 L CB -0.753 41.372 42.059 0.110 0.000 0.894 359 L HN 0.220 nan 8.230 nan 0.000 0.432 360 Q N -0.988 118.721 119.800 -0.152 0.000 2.096 360 Q HA -0.200 4.125 4.340 -0.026 0.000 0.204 360 Q C 1.966 177.898 176.000 -0.114 0.000 0.982 360 Q CA 2.388 58.019 55.803 -0.288 0.000 0.850 360 Q CB -0.312 28.145 28.738 -0.469 0.000 0.901 360 Q HN 0.600 nan 8.270 nan 0.000 0.422 361 T N -0.006 114.519 114.554 -0.049 0.000 2.904 361 T HA -0.150 4.185 4.350 -0.026 0.000 0.267 361 T C 1.437 176.151 174.700 0.023 0.000 1.059 361 T CA 0.952 63.042 62.100 -0.015 0.000 1.137 361 T CB -0.376 68.493 68.868 0.001 0.000 0.879 361 T HN 0.361 nan 8.240 nan 0.000 0.467 362 Y N 1.755 122.041 120.300 -0.024 0.000 2.145 362 Y HA -0.101 4.434 4.550 -0.025 0.000 0.286 362 Y C 1.985 177.889 175.900 0.007 0.000 1.145 362 Y CA 1.003 59.105 58.100 0.005 0.000 1.148 362 Y CB -0.439 38.033 38.460 0.020 0.000 0.981 362 Y HN 0.122 nan 8.280 nan 0.000 0.507 363 I N 0.213 120.836 120.570 0.089 0.000 2.127 363 I HA -0.383 3.771 4.170 -0.026 0.000 0.241 363 I C 2.550 178.620 176.117 -0.078 0.000 1.075 363 I CA 1.772 63.077 61.300 0.008 0.000 1.334 363 I CB -0.464 37.544 38.000 0.013 0.000 1.040 363 I HN 0.203 nan 8.210 nan 0.000 0.405 364 R N 0.363 120.820 120.500 -0.071 0.000 2.083 364 R HA -0.213 4.111 4.340 -0.026 0.000 0.237 364 R C 2.390 178.645 176.300 -0.076 0.000 1.137 364 R CA 2.030 58.093 56.100 -0.063 0.000 0.951 364 R CB -0.699 29.568 30.300 -0.055 0.000 0.851 364 R HN 0.604 nan 8.270 nan 0.000 0.434 365 C N -1.521 117.712 119.300 -0.112 0.000 2.865 365 C HA 0.364 4.809 4.460 -0.026 0.000 0.280 365 C C 1.959 176.850 174.990 -0.166 0.000 1.255 365 C CA -0.552 58.401 59.018 -0.107 0.000 1.705 365 C CB 0.177 27.871 27.740 -0.077 0.000 2.080 365 C HN 0.247 nan 8.230 nan 0.000 0.591 366 R N -0.656 119.650 120.500 -0.323 0.000 2.435 366 R HA 0.191 4.515 4.340 -0.026 0.000 0.221 366 R C -0.225 175.856 176.300 -0.364 0.000 0.885 366 R CA 0.017 55.852 56.100 -0.442 0.000 1.018 366 R CB -0.264 29.523 30.300 -0.854 0.000 1.259 366 R HN 0.652 nan 8.270 nan 0.000 0.597 367 H N 3.493 122.303 119.070 -0.433 0.000 2.705 367 H HA 0.218 4.758 4.556 -0.026 0.000 0.291 367 H C -2.126 173.138 175.328 -0.107 0.000 1.085 367 H CA -1.877 54.006 56.048 -0.274 0.000 1.357 367 H CB 1.222 30.793 29.762 -0.318 0.000 1.419 367 H HN -0.092 nan 8.280 nan 0.000 0.462 368 P HA 0.115 nan 4.420 nan 0.000 0.272 368 P C -2.794 174.624 177.300 0.196 0.000 1.223 368 P CA -1.588 61.585 63.100 0.122 0.000 0.784 368 P CB 0.824 32.569 31.700 0.074 0.000 0.923 369 P HA 0.232 nan 4.420 nan 0.000 0.276 369 P C -1.672 175.683 177.300 0.092 0.000 1.244 369 P CA -1.385 61.774 63.100 0.099 0.000 0.801 369 P CB -0.777 30.958 31.700 0.058 0.000 1.006 370 P HA 0.111 nan 4.420 nan 0.000 0.256 370 P C 1.307 178.682 177.300 0.125 0.000 1.384 370 P CA 0.218 63.373 63.100 0.091 0.000 0.879 370 P CB -0.323 31.394 31.700 0.028 0.000 1.403 371 G N 1.920 110.817 108.800 0.161 0.000 2.442 371 G HA2 -0.283 3.661 3.960 -0.026 0.000 0.219 371 G HA3 -0.283 3.661 3.960 -0.026 0.000 0.219 371 G C 1.600 176.361 174.900 -0.232 0.000 1.141 371 G CA 1.210 46.403 45.100 0.154 0.000 0.763 371 G HN 0.463 nan 8.290 nan 0.000 0.554 372 S N -0.078 115.532 115.700 -0.151 0.000 2.481 372 S HA -0.059 4.396 4.470 -0.026 0.000 0.231 372 S C 1.175 175.727 174.600 -0.079 0.000 0.996 372 S CA 0.446 58.520 58.200 -0.210 0.000 0.942 372 S CB -0.344 62.821 63.200 -0.059 0.000 0.768 372 S HN 0.606 nan 8.310 nan 0.000 0.520 373 H N 3.017 122.043 119.070 -0.074 0.000 3.191 373 H HA 0.183 4.724 4.556 -0.026 0.000 0.261 373 H C 0.521 175.827 175.328 -0.037 0.000 1.013 373 H CA 0.711 56.736 56.048 -0.038 0.000 1.457 373 H CB -0.665 29.086 29.762 -0.017 0.000 1.535 373 H HN 0.349 nan 8.280 nan 0.000 0.518 374 Q N 2.205 121.743 119.800 -0.436 0.000 2.481 374 Q HA -0.255 4.069 4.340 -0.026 0.000 0.258 374 Q C 0.964 176.846 176.000 -0.196 0.000 0.961 374 Q CA 0.684 56.266 55.803 -0.368 0.000 1.121 374 Q CB -1.260 27.133 28.738 -0.575 0.000 1.503 374 Q HN 0.649 nan 8.270 nan 0.000 0.544 375 L N -0.355 120.783 121.223 -0.143 0.000 2.017 375 L HA -0.150 4.175 4.340 -0.026 0.000 0.208 375 L C 1.966 178.819 176.870 -0.028 0.000 1.073 375 L CA 2.523 57.297 54.840 -0.110 0.000 0.745 375 L CB -0.620 41.324 42.059 -0.192 0.000 0.894 375 L HN 0.427 nan 8.230 nan 0.000 0.432 376 Y N 0.270 120.508 120.300 -0.102 0.000 2.128 376 Y HA -0.245 4.289 4.550 -0.026 0.000 0.284 376 Y C 2.379 178.247 175.900 -0.053 0.000 1.154 376 Y CA 1.864 59.927 58.100 -0.062 0.000 1.149 376 Y CB -0.739 37.693 38.460 -0.046 0.000 0.976 376 Y HN 0.258 nan 8.280 nan 0.000 0.505 377 A N 0.210 122.946 122.820 -0.141 0.000 1.902 377 A HA -0.188 4.117 4.320 -0.026 0.000 0.217 377 A C 2.238 179.711 177.584 -0.184 0.000 1.181 377 A CA 1.898 53.813 52.037 -0.204 0.000 0.623 377 A CB -0.577 18.366 19.000 -0.095 0.000 0.818 377 A HN 0.517 nan 8.150 nan 0.000 0.443 378 K N -0.873 119.446 120.400 -0.136 0.000 2.063 378 K HA -0.111 4.193 4.320 -0.026 0.000 0.208 378 K C 2.099 178.633 176.600 -0.109 0.000 1.048 378 K CA 1.755 57.978 56.287 -0.106 0.000 0.928 378 K CB -0.302 32.144 32.500 -0.090 0.000 0.713 378 K HN 0.515 nan 8.250 nan 0.000 0.442 379 M N 0.409 119.931 119.600 -0.131 0.000 2.086 379 M HA -0.170 4.295 4.480 -0.026 0.000 0.261 379 M C 2.021 178.235 176.300 -0.143 0.000 1.067 379 M CA 1.238 56.471 55.300 -0.112 0.000 1.116 379 M CB -0.295 32.258 32.600 -0.078 0.000 1.348 379 M HN 0.070 nan 8.290 nan 0.000 0.407 380 I N 0.455 120.858 120.570 -0.279 0.000 2.194 380 I HA -0.290 3.865 4.170 -0.026 0.000 0.246 380 I C 2.482 178.522 176.117 -0.128 0.000 1.093 380 I CA 1.688 62.836 61.300 -0.254 0.000 1.355 380 I CB -1.469 36.296 38.000 -0.392 0.000 1.046 380 I HN 0.375 nan 8.210 nan 0.000 0.413 381 Q N 1.304 121.038 119.800 -0.110 0.000 2.124 381 Q HA -0.181 4.144 4.340 -0.026 0.000 0.202 381 Q C 2.092 178.093 176.000 0.001 0.000 0.977 381 Q CA 1.606 57.378 55.803 -0.052 0.000 0.850 381 Q CB -0.098 28.610 28.738 -0.050 0.000 0.901 381 Q HN 0.228 nan 8.270 nan 0.000 0.429 382 K N 0.119 120.530 120.400 0.019 0.000 2.063 382 K HA -0.116 4.188 4.320 -0.026 0.000 0.208 382 K C 2.099 178.790 176.600 0.153 0.000 1.048 382 K CA 1.200 57.570 56.287 0.138 0.000 0.928 382 K CB -0.541 32.030 32.500 0.119 0.000 0.713 382 K HN 0.333 nan 8.250 nan 0.000 0.442 383 L N 0.429 121.685 121.223 0.054 0.000 2.079 383 L HA -0.202 4.123 4.340 -0.026 0.000 0.210 383 L C 2.553 179.418 176.870 -0.007 0.000 1.081 383 L CA 1.290 56.140 54.840 0.017 0.000 0.752 383 L CB -0.595 41.456 42.059 -0.013 0.000 0.896 383 L HN 0.118 nan 8.230 nan 0.000 0.433 384 A N -0.039 122.777 122.820 -0.007 0.000 1.873 384 A HA -0.224 4.081 4.320 -0.026 0.000 0.215 384 A C 1.908 179.482 177.584 -0.016 0.000 1.186 384 A CA 1.918 53.946 52.037 -0.015 0.000 0.616 384 A CB -0.548 18.443 19.000 -0.015 0.000 0.823 384 A HN 0.344 nan 8.150 nan 0.000 0.442 385 D N 0.293 120.702 120.400 0.016 0.000 2.116 385 D HA -0.174 4.450 4.640 -0.026 0.000 0.193 385 D C 1.889 178.124 176.300 -0.107 0.000 0.998 385 D CA 1.298 55.304 54.000 0.011 0.000 0.836 385 D CB -0.512 40.380 40.800 0.153 0.000 0.951 385 D HN 0.453 nan 8.370 nan 0.000 0.449 386 L N 0.491 121.615 121.223 -0.165 0.000 2.042 386 L HA -0.202 4.123 4.340 -0.026 0.000 0.210 386 L C 2.596 179.361 176.870 -0.174 0.000 1.076 386 L CA 1.116 55.790 54.840 -0.276 0.000 0.749 386 L CB -0.326 41.593 42.059 -0.233 0.000 0.893 386 L HN -0.015 nan 8.230 nan 0.000 0.432 387 R N -0.377 120.061 120.500 -0.104 0.000 2.094 387 R HA -0.200 4.125 4.340 -0.026 0.000 0.239 387 R C 2.530 178.785 176.300 -0.075 0.000 1.137 387 R CA 1.900 57.954 56.100 -0.075 0.000 0.943 387 R CB -1.353 28.918 30.300 -0.048 0.000 0.850 387 R HN 0.365 nan 8.270 nan 0.000 0.433 388 S N 0.767 116.426 115.700 -0.068 0.000 2.359 388 S HA -0.084 4.370 4.470 -0.026 0.000 0.224 388 S C 2.190 176.746 174.600 -0.073 0.000 1.035 388 S CA 1.015 59.182 58.200 -0.056 0.000 1.018 388 S CB -0.218 62.959 63.200 -0.038 0.000 0.876 388 S HN 0.265 nan 8.310 nan 0.000 0.448 389 L N 1.687 122.840 121.223 -0.117 0.000 2.042 389 L HA -0.153 4.172 4.340 -0.026 0.000 0.210 389 L C 2.750 179.548 176.870 -0.120 0.000 1.076 389 L CA 1.577 56.332 54.840 -0.141 0.000 0.749 389 L CB -0.828 41.074 42.059 -0.261 0.000 0.893 389 L HN 0.408 nan 8.230 nan 0.000 0.432 390 N N 0.180 118.799 118.700 -0.135 0.000 2.043 390 N HA -0.220 4.504 4.740 -0.026 0.000 0.193 390 N C 1.736 177.211 175.510 -0.058 0.000 1.037 390 N CA 1.554 54.535 53.050 -0.115 0.000 0.851 390 N CB -0.041 38.373 38.487 -0.122 0.000 1.027 390 N HN 0.250 nan 8.380 nan 0.000 0.422 391 E N 0.277 120.446 120.200 -0.052 0.000 2.118 391 E HA -0.195 4.140 4.350 -0.026 0.000 0.195 391 E C 1.686 178.270 176.600 -0.025 0.000 0.992 391 E CA 0.877 57.256 56.400 -0.035 0.000 0.804 391 E CB -0.219 29.463 29.700 -0.030 0.000 0.741 391 E HN 0.492 nan 8.360 nan 0.000 0.458 392 E N 0.360 120.546 120.200 -0.023 0.000 2.152 392 E HA -0.154 4.181 4.350 -0.026 0.000 0.192 392 E C 2.013 178.613 176.600 -0.000 0.000 0.983 392 E CA 0.857 57.251 56.400 -0.010 0.000 0.818 392 E CB -0.248 29.447 29.700 -0.009 0.000 0.758 392 E HN 0.357 nan 8.360 nan 0.000 0.467 393 H N -0.712 118.296 119.070 -0.103 0.000 2.357 393 H HA -0.034 4.504 4.556 -0.031 0.000 0.301 393 H C 1.969 177.264 175.328 -0.054 0.000 1.082 393 H CA 1.627 57.600 56.048 -0.125 0.000 1.342 393 H CB 0.036 29.636 29.762 -0.270 0.000 1.389 393 H HN 0.210 nan 8.280 nan 0.000 0.511 394 S N 0.086 115.722 115.700 -0.106 0.000 2.368 394 S HA -0.121 4.333 4.470 -0.026 0.000 0.225 394 S C 2.201 176.781 174.600 -0.033 0.000 1.030 394 S CA 1.297 59.447 58.200 -0.084 0.000 0.999 394 S CB -0.164 63.014 63.200 -0.035 0.000 0.844 394 S HN 0.447 nan 8.310 nan 0.000 0.459 395 K N 0.429 120.809 120.400 -0.034 0.000 2.026 395 K HA -0.113 4.191 4.320 -0.026 0.000 0.208 395 K C 2.260 178.843 176.600 -0.027 0.000 1.048 395 K CA 1.563 57.837 56.287 -0.023 0.000 0.929 395 K CB -0.243 32.246 32.500 -0.019 0.000 0.713 395 K HN 0.475 nan 8.250 nan 0.000 0.439 396 Q N -0.977 118.812 119.800 -0.019 0.000 2.172 396 Q HA -0.178 4.147 4.340 -0.026 0.000 0.200 396 Q C 1.911 177.882 176.000 -0.048 0.000 0.964 396 Q CA 1.208 57.009 55.803 -0.003 0.000 0.855 396 Q CB -0.124 28.699 28.738 0.142 0.000 0.918 396 Q HN 0.416 nan 8.270 nan 0.000 0.444 397 Y N 1.518 121.691 120.300 -0.211 0.000 2.242 397 Y HA -0.175 4.350 4.550 -0.041 0.000 0.291 397 Y C 2.447 178.300 175.900 -0.078 0.000 1.137 397 Y CA 1.462 59.442 58.100 -0.200 0.000 1.181 397 Y CB 0.037 38.265 38.460 -0.387 0.000 0.989 397 Y HN -0.104 nan 8.280 nan 0.000 0.527 398 R N -0.572 119.908 120.500 -0.033 0.000 2.062 398 R HA -0.161 4.163 4.340 -0.026 0.000 0.231 398 R C 2.679 178.935 176.300 -0.073 0.000 1.136 398 R CA 1.512 57.588 56.100 -0.041 0.000 0.948 398 R CB -0.733 29.581 30.300 0.024 0.000 0.845 398 R HN 0.363 nan 8.270 nan 0.000 0.430 399 S N 0.305 115.956 115.700 -0.080 0.000 2.374 399 S HA -0.134 4.320 4.470 -0.026 0.000 0.227 399 S C 1.962 176.523 174.600 -0.064 0.000 1.037 399 S CA 1.366 59.519 58.200 -0.078 0.000 1.024 399 S CB -0.190 62.963 63.200 -0.079 0.000 0.861 399 S HN 0.365 nan 8.310 nan 0.000 0.456 400 L N 1.246 122.388 121.223 -0.136 0.000 2.068 400 L HA 0.010 4.334 4.340 -0.026 0.000 0.204 400 L C 2.707 179.479 176.870 -0.163 0.000 1.076 400 L CA 1.400 56.145 54.840 -0.157 0.000 0.753 400 L CB -0.561 41.359 42.059 -0.232 0.000 0.910 400 L HN 0.481 nan 8.230 nan 0.000 0.439 401 S N -1.141 114.382 115.700 -0.295 0.000 2.603 401 S HA -0.086 4.368 4.470 -0.026 0.000 0.220 401 S C 1.676 176.198 174.600 -0.130 0.000 0.967 401 S CA -0.014 58.006 58.200 -0.300 0.000 0.920 401 S CB -0.639 62.188 63.200 -0.621 0.000 0.773 401 S HN 0.346 nan 8.310 nan 0.000 0.529 402 F N 2.297 122.140 119.950 -0.178 0.000 2.259 402 F HA 0.139 4.653 4.527 -0.023 0.000 0.298 402 F C 1.112 176.859 175.800 -0.088 0.000 1.088 402 F CA 0.599 58.533 58.000 -0.109 0.000 1.358 402 F CB -0.081 38.867 39.000 -0.087 0.000 1.040 402 F HN 0.159 nan 8.300 nan 0.000 0.505 403 Q N 2.158 121.961 119.800 0.005 0.000 2.276 403 Q HA 0.022 4.347 4.340 -0.026 0.000 0.267 403 Q C -1.709 174.220 176.000 -0.118 0.000 1.135 403 Q CA -1.415 54.353 55.803 -0.059 0.000 0.910 403 Q CB 0.351 29.076 28.738 -0.020 0.000 1.271 403 Q HN 0.218 nan 8.270 nan 0.000 0.417 404 P HA -0.228 nan 4.420 nan 0.000 0.218 404 P C 1.007 178.252 177.300 -0.092 0.000 1.148 404 P CA 1.350 64.364 63.100 -0.143 0.000 0.822 404 P CB 0.252 31.861 31.700 -0.152 0.000 0.784 405 E N -0.511 119.645 120.200 -0.073 0.000 2.160 405 E HA -0.233 4.101 4.350 -0.026 0.000 0.195 405 E C 1.419 177.991 176.600 -0.048 0.000 0.991 405 E CA 1.293 57.663 56.400 -0.050 0.000 0.810 405 E CB -0.894 28.783 29.700 -0.039 0.000 0.742 405 E HN 0.214 nan 8.360 nan 0.000 0.466 406 N N 0.576 119.239 118.700 -0.060 0.000 2.251 406 N HA -0.013 4.711 4.740 -0.026 0.000 0.181 406 N C 1.818 177.290 175.510 -0.064 0.000 1.019 406 N CA 1.228 54.241 53.050 -0.062 0.000 0.862 406 N CB -0.320 38.118 38.487 -0.081 0.000 0.992 406 N HN 0.096 nan 8.380 nan 0.000 0.429 407 S N 1.208 116.860 115.700 -0.081 0.000 2.383 407 S HA -0.023 4.432 4.470 -0.026 0.000 0.229 407 S C 1.936 176.513 174.600 -0.039 0.000 1.030 407 S CA 0.851 59.011 58.200 -0.066 0.000 1.002 407 S CB -0.178 62.972 63.200 -0.083 0.000 0.829 407 S HN 0.307 nan 8.310 nan 0.000 0.467 408 M N 0.868 120.443 119.600 -0.042 0.000 2.202 408 M HA -0.104 4.360 4.480 -0.026 0.000 0.262 408 M C 1.670 177.958 176.300 -0.021 0.000 1.063 408 M CA 1.234 56.516 55.300 -0.030 0.000 1.097 408 M CB -0.328 32.254 32.600 -0.031 0.000 1.382 408 M HN 0.118 nan 8.290 nan 0.000 0.413 409 K N 0.372 120.760 120.400 -0.020 0.000 2.459 409 K HA 0.174 4.478 4.320 -0.026 0.000 0.193 409 K C 0.766 177.358 176.600 -0.013 0.000 1.030 409 K CA 0.317 56.596 56.287 -0.013 0.000 1.026 409 K CB -0.018 32.477 32.500 -0.010 0.000 0.809 409 K HN 0.361 nan 8.250 nan 0.000 0.504 410 L N 0.693 121.911 121.223 -0.008 0.000 2.490 410 L HA 0.129 4.454 4.340 -0.026 0.000 0.245 410 L C 1.046 177.901 176.870 -0.025 0.000 1.185 410 L CA -0.488 54.351 54.840 -0.001 0.000 0.813 410 L CB 0.413 42.498 42.059 0.045 0.000 1.233 410 L HN 0.019 nan 8.230 nan 0.000 0.489 411 T N -4.007 110.520 114.554 -0.045 0.000 2.945 411 T HA 0.369 4.703 4.350 -0.026 0.000 0.286 411 T C -2.133 172.535 174.700 -0.052 0.000 1.025 411 T CA -1.901 60.163 62.100 -0.059 0.000 1.039 411 T CB 1.789 70.600 68.868 -0.095 0.000 1.068 411 T HN 0.256 nan 8.240 nan 0.000 0.497 412 P HA -0.023 nan 4.420 nan 0.000 0.216 412 P C 1.624 178.890 177.300 -0.057 0.000 1.150 412 P CA 0.336 63.413 63.100 -0.038 0.000 0.837 412 P CB 0.005 31.687 31.700 -0.030 0.000 0.786 413 L N -0.810 120.362 121.223 -0.086 0.000 2.056 413 L HA -0.114 4.211 4.340 -0.026 0.000 0.207 413 L C 2.206 178.954 176.870 -0.203 0.000 1.078 413 L CA 1.588 56.354 54.840 -0.122 0.000 0.749 413 L CB -1.003 40.979 42.059 -0.127 0.000 0.901 413 L HN -0.214 nan 8.230 nan 0.000 0.433 414 V N -0.251 119.516 119.914 -0.244 0.000 2.255 414 V HA -0.341 3.764 4.120 -0.026 0.000 0.247 414 V C 2.517 178.486 176.094 -0.208 0.000 1.051 414 V CA 2.249 64.315 62.300 -0.390 0.000 1.018 414 V CB -0.571 31.094 31.823 -0.264 0.000 0.641 414 V HN 0.425 nan 8.190 nan 0.000 0.445 415 L N -0.343 120.861 121.223 -0.031 0.000 2.083 415 L HA -0.221 4.103 4.340 -0.026 0.000 0.209 415 L C 2.594 179.491 176.870 0.045 0.000 1.083 415 L CA 1.945 56.832 54.840 0.079 0.000 0.752 415 L CB -0.480 41.615 42.059 0.059 0.000 0.899 415 L HN 0.443 nan 8.230 nan 0.000 0.433 416 E N -0.314 119.874 120.200 -0.019 0.000 2.107 416 E HA -0.166 4.169 4.350 -0.026 0.000 0.191 416 E C 2.161 178.752 176.600 -0.015 0.000 0.982 416 E CA 1.141 57.533 56.400 -0.013 0.000 0.809 416 E CB 0.253 29.935 29.700 -0.030 0.000 0.756 416 E HN 0.266 nan 8.360 nan 0.000 0.459 417 V N 0.002 119.863 119.914 -0.088 0.000 2.446 417 V HA -0.097 4.008 4.120 -0.026 0.000 0.244 417 V C 1.781 177.952 176.094 0.128 0.000 1.039 417 V CA 1.304 63.569 62.300 -0.058 0.000 1.045 417 V CB -0.301 31.403 31.823 -0.199 0.000 0.681 417 V HN 0.313 nan 8.190 nan 0.000 0.459 418 F N 0.194 120.065 119.950 -0.132 0.000 2.383 418 F HA 0.267 4.790 4.527 -0.007 0.000 0.287 418 F C 2.049 177.810 175.800 -0.066 0.000 1.069 418 F CA 0.500 58.332 58.000 -0.280 0.000 1.402 418 F CB -0.024 38.448 39.000 -0.880 0.000 1.116 418 F HN 0.270 nan 8.300 nan 0.000 0.549 419 G N 0.393 109.386 108.800 0.322 0.000 3.949 419 G HA2 0.118 4.063 3.960 -0.026 0.000 0.295 419 G HA3 0.118 4.063 3.960 -0.026 0.000 0.295 419 G C -0.936 174.090 174.900 0.211 0.000 1.286 419 G CA -0.028 45.327 45.100 0.425 0.000 1.171 419 G HN 0.033 nan 8.290 nan 0.000 0.586 420 N N 0.232 119.025 118.700 0.156 0.000 2.284 420 N HA 0.552 5.276 4.740 -0.026 0.000 0.300 420 N C 0.165 175.726 175.510 0.084 0.000 1.047 420 N CA 0.976 54.084 53.050 0.097 0.000 0.821 420 N CB 1.497 40.027 38.487 0.071 0.000 1.337 420 N HN 0.596 nan 8.380 nan 0.000 0.482 421 E N 0.000 120.240 120.200 0.066 0.000 2.725 421 E HA 0.000 4.335 4.350 -0.026 0.000 0.291 421 E CA 0.000 56.432 56.400 0.054 0.000 0.976 421 E CB 0.000 nan 29.700 nan 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440