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 2hb7_1_A DATA FIRST_RESID 119 DATA SEQUENCE SLRPKLSEEQ QRIIAILLDA HHKTYDPTYS DFCQFRPPVR VNDGGGXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXSVT DATA SEQUENCE LELSQLSMLP HLADLVSYSI QKVIGFAKMI PGFRDLTSED QIVLLKSSAI DATA SEQUENCE EVIMLRSNES FTMDDMSWTC GNQDYKYRVS DVTKAGHSLE LIEPLIKFQV DATA SEQUENCE GLKKLNLHEE EHVLLMAICI VSPDRPGVQD AALIEAIQDR LSNTLQTYIR DATA SEQUENCE CRHPPPGSHL LYAKMIQKLA DLRSLNEEHS KQYRCLSFQP ECSMKLTPLV DATA SEQUENCE LEVFG 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.579 174.600 -0.036 0.000 1.055 119 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 119 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 120 L N 3.116 124.330 121.223 -0.016 0.000 2.453 120 L HA 0.397 4.740 4.340 0.004 0.000 0.272 120 L C 0.136 177.001 176.870 -0.008 0.000 1.182 120 L CA 0.386 55.220 54.840 -0.010 0.000 0.858 120 L CB 0.296 42.352 42.059 -0.005 0.000 1.120 120 L HN 0.360 nan 8.230 nan 0.000 0.474 121 R N 3.790 124.284 120.500 -0.011 0.000 2.651 121 R HA 0.283 4.625 4.340 0.004 0.000 0.282 121 R C -2.249 174.044 176.300 -0.011 0.000 1.565 121 R CA -1.490 54.604 56.100 -0.011 0.000 1.661 121 R CB 0.367 30.656 30.300 -0.017 0.000 1.189 121 R HN 0.451 nan 8.270 nan 0.000 0.621 122 P HA 0.011 nan 4.420 nan 0.000 0.269 122 P C -0.622 176.675 177.300 -0.006 0.000 1.209 122 P CA -0.056 63.040 63.100 -0.006 0.000 0.776 122 P CB 1.047 32.744 31.700 -0.004 0.000 0.876 123 K N 1.388 121.786 120.400 -0.003 0.000 2.202 123 K HA 0.279 4.602 4.320 0.004 0.000 0.264 123 K C 0.329 176.935 176.600 0.010 0.000 1.010 123 K CA -0.709 55.577 56.287 -0.001 0.000 0.940 123 K CB 0.291 32.791 32.500 0.001 0.000 0.983 123 K HN 0.392 nan 8.250 nan 0.000 0.475 124 L N 2.287 123.522 121.223 0.019 0.000 2.455 124 L HA -0.009 4.333 4.340 0.004 0.000 0.272 124 L C 0.889 177.778 176.870 0.031 0.000 1.174 124 L CA -0.122 54.741 54.840 0.038 0.000 0.869 124 L CB 0.568 42.668 42.059 0.068 0.000 1.130 124 L HN 0.776 nan 8.230 nan 0.000 0.474 125 S N 1.556 117.273 115.700 0.029 0.000 2.608 125 S HA 0.102 4.574 4.470 0.004 0.000 0.261 125 S C 0.868 175.484 174.600 0.027 0.000 1.314 125 S CA -0.641 57.573 58.200 0.023 0.000 0.992 125 S CB 0.932 64.142 63.200 0.018 0.000 0.935 125 S HN 0.683 nan 8.310 nan 0.000 0.564 126 E N 0.469 120.682 120.200 0.022 0.000 2.077 126 E HA -0.214 4.139 4.350 0.004 0.000 0.193 126 E C 1.972 178.586 176.600 0.023 0.000 0.989 126 E CA 1.399 57.813 56.400 0.023 0.000 0.800 126 E CB -0.159 29.551 29.700 0.017 0.000 0.746 126 E HN 0.882 nan 8.360 nan 0.000 0.452 127 E N 1.107 121.319 120.200 0.020 0.000 2.051 127 E HA -0.246 4.107 4.350 0.004 0.000 0.192 127 E C 2.080 178.694 176.600 0.023 0.000 0.991 127 E CA 1.088 57.498 56.400 0.018 0.000 0.799 127 E CB 0.086 29.794 29.700 0.014 0.000 0.748 127 E HN 0.265 nan 8.360 nan 0.000 0.449 128 Q N -0.077 119.740 119.800 0.029 0.000 2.170 128 Q HA -0.195 4.147 4.340 0.004 0.000 0.203 128 Q C 2.264 178.295 176.000 0.053 0.000 0.976 128 Q CA 1.511 57.338 55.803 0.040 0.000 0.858 128 Q CB 0.008 28.776 28.738 0.049 0.000 0.907 128 Q HN 0.409 nan 8.270 nan 0.000 0.433 129 Q N 0.032 119.863 119.800 0.053 0.000 2.119 129 Q HA -0.149 4.194 4.340 0.004 0.000 0.201 129 Q C 2.055 178.083 176.000 0.046 0.000 0.972 129 Q CA 0.974 56.814 55.803 0.062 0.000 0.847 129 Q CB -0.103 28.668 28.738 0.056 0.000 0.903 129 Q HN 0.225 nan 8.270 nan 0.000 0.433 130 R N 0.846 121.365 120.500 0.032 0.000 2.092 130 R HA -0.092 4.251 4.340 0.004 0.000 0.231 130 R C 2.094 178.402 176.300 0.014 0.000 1.119 130 R CA 0.957 57.070 56.100 0.022 0.000 0.970 130 R CB -0.106 30.204 30.300 0.016 0.000 0.864 130 R HN 0.210 nan 8.270 nan 0.000 0.440 131 I N 0.565 121.142 120.570 0.013 0.000 2.163 131 I HA -0.316 3.857 4.170 0.004 0.000 0.243 131 I C 2.211 178.325 176.117 -0.004 0.000 1.085 131 I CA 1.418 62.718 61.300 -0.001 0.000 1.347 131 I CB -0.217 37.785 38.000 0.004 0.000 1.044 131 I HN 0.242 nan 8.210 nan 0.000 0.408 132 I N 0.668 121.245 120.570 0.011 0.000 2.226 132 I HA -0.287 3.885 4.170 0.004 0.000 0.245 132 I C 2.802 178.923 176.117 0.005 0.000 1.100 132 I CA 1.335 62.636 61.300 0.002 0.000 1.374 132 I CB -0.464 37.551 38.000 0.025 0.000 1.057 132 I HN 0.189 nan 8.210 nan 0.000 0.413 133 A N 1.018 123.851 122.820 0.022 0.000 1.902 133 A HA -0.182 4.140 4.320 0.004 0.000 0.217 133 A C 2.297 179.886 177.584 0.009 0.000 1.181 133 A CA 1.520 53.572 52.037 0.026 0.000 0.623 133 A CB -0.804 18.217 19.000 0.035 0.000 0.818 133 A HN 0.383 nan 8.150 nan 0.000 0.443 134 I N -0.409 120.158 120.570 -0.004 0.000 2.226 134 I HA -0.255 3.917 4.170 0.004 0.000 0.245 134 I C 2.361 178.455 176.117 -0.039 0.000 1.100 134 I CA 1.138 62.424 61.300 -0.022 0.000 1.374 134 I CB -0.314 37.663 38.000 -0.037 0.000 1.057 134 I HN 0.298 nan 8.210 nan 0.000 0.413 135 L N 0.038 121.238 121.223 -0.039 0.000 2.093 135 L HA -0.200 4.142 4.340 0.004 0.000 0.208 135 L C 2.523 179.430 176.870 0.062 0.000 1.085 135 L CA 1.169 56.006 54.840 -0.004 0.000 0.755 135 L CB -0.472 41.594 42.059 0.012 0.000 0.904 135 L HN 0.267 nan 8.230 nan 0.000 0.435 136 L N -0.239 120.963 121.223 -0.036 0.000 2.017 136 L HA -0.254 4.089 4.340 0.004 0.000 0.208 136 L C 2.272 178.920 176.870 -0.369 0.000 1.073 136 L CA 1.591 56.307 54.840 -0.207 0.000 0.745 136 L CB -0.516 41.462 42.059 -0.135 0.000 0.894 136 L HN 0.305 nan 8.230 nan 0.000 0.432 137 D N -0.078 120.258 120.400 -0.107 0.000 2.117 137 D HA -0.190 4.452 4.640 0.004 0.000 0.197 137 D C 2.145 178.476 176.300 0.050 0.000 0.987 137 D CA 1.385 55.389 54.000 0.006 0.000 0.829 137 D CB 0.126 40.954 40.800 0.046 0.000 0.961 137 D HN 0.253 nan 8.370 nan 0.000 0.460 138 A N -0.631 122.229 122.820 0.067 0.000 1.908 138 A HA -0.226 4.096 4.320 0.004 0.000 0.218 138 A C 2.164 179.942 177.584 0.324 0.000 1.181 138 A CA 2.098 54.222 52.037 0.144 0.000 0.627 138 A CB -1.150 17.858 19.000 0.013 0.000 0.818 138 A HN 0.509 nan 8.150 nan 0.000 0.445 139 H N -0.771 118.441 119.070 0.236 0.000 2.357 139 H HA -0.113 4.446 4.556 0.004 0.000 0.301 139 H C 1.831 177.270 175.328 0.184 0.000 1.082 139 H CA 2.154 58.297 56.048 0.158 0.000 1.342 139 H CB -0.485 29.279 29.762 0.004 0.000 1.389 139 H HN 0.755 nan 8.280 nan 0.000 0.511 140 H N -0.416 118.709 119.070 0.091 0.000 2.456 140 H HA -0.035 4.523 4.556 0.004 0.000 0.296 140 H C 1.706 177.040 175.328 0.010 0.000 1.079 140 H CA 0.958 57.011 56.048 0.008 0.000 1.322 140 H CB 0.309 30.105 29.762 0.057 0.000 1.388 140 H HN 0.327 nan 8.280 nan 0.000 0.538 141 K N 0.020 120.512 120.400 0.154 0.000 2.361 141 K HA -0.002 4.320 4.320 0.004 0.000 0.196 141 K C 1.477 178.119 176.600 0.070 0.000 1.039 141 K CA 1.306 57.652 56.287 0.099 0.000 1.001 141 K CB 0.572 33.125 32.500 0.088 0.000 0.795 141 K HN 0.322 nan 8.250 nan 0.000 0.495 142 T N -3.052 111.548 114.554 0.077 0.000 3.040 142 T HA 0.083 4.436 4.350 0.004 0.000 0.266 142 T C -0.363 174.356 174.700 0.031 0.000 1.005 142 T CA -0.373 61.757 62.100 0.051 0.000 0.906 142 T CB -0.024 68.914 68.868 0.116 0.000 1.082 142 T HN 0.018 nan 8.240 nan 0.000 0.531 143 Y N 2.383 122.597 120.300 -0.143 0.000 2.363 143 Y HA 0.523 5.075 4.550 0.005 0.000 0.325 143 Y C -1.341 174.500 175.900 -0.098 0.000 0.984 143 Y CA -2.090 55.929 58.100 -0.136 0.000 1.248 143 Y CB 1.258 39.458 38.460 -0.432 0.000 1.116 143 Y HN 0.037 nan 8.280 nan 0.000 0.470 144 D N 8.560 128.892 120.400 -0.113 0.000 2.393 144 D HA 0.228 4.870 4.640 0.004 0.000 0.232 144 D C -1.823 174.252 176.300 -0.375 0.000 1.192 144 D CA -2.489 51.439 54.000 -0.121 0.000 0.882 144 D CB 1.496 42.262 40.800 -0.057 0.000 1.038 144 D HN 0.343 nan 8.370 nan 0.000 0.499 145 P HA -0.095 nan 4.420 nan 0.000 0.234 145 P C 0.831 177.673 177.300 -0.764 0.000 1.167 145 P CA 0.800 63.668 63.100 -0.387 0.000 0.763 145 P CB 0.063 31.729 31.700 -0.057 0.000 0.835 146 T N -5.946 108.245 114.554 -0.605 0.000 3.044 146 T HA 0.011 4.363 4.350 0.004 0.000 0.250 146 T C 0.676 175.133 174.700 -0.406 0.000 1.081 146 T CA -0.292 61.573 62.100 -0.392 0.000 1.040 146 T CB -1.129 67.630 68.868 -0.183 0.000 0.962 146 T HN 0.026 nan 8.240 nan 0.000 0.506 147 Y N 1.970 122.126 120.300 -0.240 0.000 3.491 147 Y HA -0.284 4.268 4.550 0.003 0.000 0.215 147 Y C 1.788 177.434 175.900 -0.425 0.000 1.219 147 Y CA 0.235 57.992 58.100 -0.572 0.000 1.485 147 Y CB -2.868 34.899 38.460 -1.155 0.000 1.450 147 Y HN 0.545 nan 8.280 nan 0.000 0.603 148 S N -1.850 113.773 115.700 -0.128 0.000 2.474 148 S HA -0.131 4.342 4.470 0.004 0.000 0.235 148 S C 1.238 175.795 174.600 -0.071 0.000 0.997 148 S CA 1.175 59.329 58.200 -0.077 0.000 0.949 148 S CB 0.137 63.307 63.200 -0.050 0.000 0.766 148 S HN 0.519 nan 8.310 nan 0.000 0.517 149 D N 0.391 120.758 120.400 -0.055 0.000 2.349 149 D HA 0.184 4.826 4.640 0.004 0.000 0.215 149 D C 0.824 176.748 176.300 -0.627 0.000 1.016 149 D CA 0.134 54.009 54.000 -0.208 0.000 0.870 149 D CB -0.289 40.434 40.800 -0.129 0.000 0.917 149 D HN 0.350 nan 8.370 nan 0.000 0.524 150 F N 1.351 120.716 119.950 -0.975 0.000 2.250 150 F HA -0.166 4.363 4.527 0.003 0.000 0.301 150 F C 2.492 177.713 175.800 -0.964 0.000 1.077 150 F CA 0.317 57.468 58.000 -1.414 0.000 1.348 150 F CB -1.173 37.097 39.000 -1.215 0.000 1.040 150 F HN 0.161 nan 8.300 nan 0.000 0.509 151 C N -1.049 118.061 119.300 -0.317 0.000 2.449 151 C HA -0.073 4.390 4.460 0.004 0.000 0.283 151 C C 2.086 177.028 174.990 -0.080 0.000 1.453 151 C CA 0.109 59.107 59.018 -0.035 0.000 1.779 151 C CB -1.676 26.094 27.740 0.049 0.000 1.779 151 C HN 0.488 nan 8.230 nan 0.000 0.546 152 Q N -0.073 119.572 119.800 -0.260 0.000 2.432 152 Q HA 0.240 4.582 4.340 0.004 0.000 0.205 152 Q C 0.257 176.284 176.000 0.046 0.000 0.945 152 Q CA 0.275 56.011 55.803 -0.112 0.000 0.924 152 Q CB 0.036 28.708 28.738 -0.109 0.000 1.016 152 Q HN 0.776 nan 8.270 nan 0.000 0.503 153 F N 0.985 120.899 119.950 -0.059 0.000 2.380 153 F HA 0.249 4.779 4.527 0.004 0.000 0.325 153 F C 0.982 176.826 175.800 0.073 0.000 1.136 153 F CA -1.221 56.733 58.000 -0.078 0.000 1.171 153 F CB 0.582 39.416 39.000 -0.276 0.000 1.230 153 F HN -0.176 nan 8.300 nan 0.000 0.554 154 R N 2.331 122.995 120.500 0.273 0.000 2.585 154 R HA 0.065 4.408 4.340 0.004 0.000 0.275 154 R C -2.270 174.236 176.300 0.345 0.000 1.018 154 R CA -1.297 54.935 56.100 0.220 0.000 1.072 154 R CB -0.140 30.243 30.300 0.139 0.000 0.953 154 R HN 0.248 nan 8.270 nan 0.000 0.419 155 P HA -0.003 nan 4.420 nan 0.000 0.266 155 P C -2.493 174.878 177.300 0.118 0.000 1.195 155 P CA -0.954 62.263 63.100 0.196 0.000 0.768 155 P CB 0.221 31.987 31.700 0.110 0.000 0.838 156 P HA 0.149 nan 4.420 nan 0.000 0.279 156 P C -0.758 176.529 177.300 -0.021 0.000 1.239 156 P CA -0.089 62.935 63.100 -0.125 0.000 0.789 156 P CB 0.818 32.302 31.700 -0.361 0.000 0.933 157 V N 5.018 124.948 119.914 0.026 0.000 2.577 157 V HA 0.385 4.507 4.120 0.004 0.000 0.303 157 V C 0.347 176.459 176.094 0.031 0.000 1.042 157 V CA -0.619 61.694 62.300 0.022 0.000 0.872 157 V CB 1.916 33.758 31.823 0.032 0.000 0.998 157 V HN 0.458 nan 8.190 nan 0.000 0.423 158 R N 3.300 123.812 120.500 0.020 0.000 2.312 158 R HA 0.538 4.880 4.340 0.004 0.000 0.310 158 R C -0.364 175.948 176.300 0.020 0.000 1.064 158 R CA -0.478 55.639 56.100 0.028 0.000 0.983 158 R CB 1.777 32.092 30.300 0.025 0.000 1.139 158 R HN 0.690 nan 8.270 nan 0.000 0.536 159 V N -0.100 119.828 119.914 0.023 0.000 3.185 159 V HA 0.195 4.318 4.120 0.004 0.000 0.305 159 V C 0.369 176.474 176.094 0.018 0.000 1.090 159 V CA -0.952 61.359 62.300 0.017 0.000 1.107 159 V CB 0.779 32.612 31.823 0.017 0.000 1.061 159 V HN 0.549 nan 8.190 nan 0.000 0.480 160 N N 2.439 121.147 118.700 0.014 0.000 2.416 160 N HA 0.199 4.942 4.740 0.004 0.000 0.265 160 N C -0.459 175.060 175.510 0.016 0.000 1.195 160 N CA 0.417 53.475 53.050 0.013 0.000 0.943 160 N CB 0.730 39.223 38.487 0.010 0.000 1.115 160 N HN 0.979 nan 8.380 nan 0.000 0.481 161 D N 0.532 120.944 120.400 0.020 0.000 3.078 161 D HA 0.197 4.839 4.640 0.004 0.000 0.363 161 D C 1.246 177.560 176.300 0.024 0.000 1.391 161 D CA -0.490 53.523 54.000 0.021 0.000 0.754 161 D CB -0.237 40.578 40.800 0.025 0.000 1.238 161 D HN 0.503 nan 8.370 nan 0.000 0.500 162 G N -0.267 108.545 108.800 0.021 0.000 2.479 162 G HA2 -0.141 3.821 3.960 0.004 0.000 0.220 162 G HA3 -0.141 3.821 3.960 0.004 0.000 0.220 162 G C 1.365 176.278 174.900 0.022 0.000 1.115 162 G CA 0.626 45.739 45.100 0.022 0.000 0.757 162 G HN 0.415 nan 8.290 nan 0.000 0.560 163 G N -0.244 108.568 108.800 0.019 0.000 2.813 163 G HA2 0.413 4.376 3.960 0.004 0.000 0.209 163 G HA3 0.413 4.376 3.960 0.004 0.000 0.209 163 G C 1.063 175.976 174.900 0.021 0.000 1.150 163 G CA 0.554 45.665 45.100 0.018 0.000 0.785 163 G HN 1.197 nan 8.290 nan 0.000 0.535 217 V N 4.557 124.476 119.914 0.008 0.000 2.343 217 V HA -0.117 4.005 4.120 0.004 0.000 0.247 217 V C 2.660 178.753 176.094 -0.002 0.000 1.051 217 V CA 2.641 64.942 62.300 0.002 0.000 1.036 217 V CB -1.131 30.694 31.823 0.002 0.000 0.654 217 V HN 0.927 nan 8.190 nan 0.000 0.451 218 T N 0.638 115.192 114.554 0.000 0.000 2.684 218 T HA -0.208 4.144 4.350 0.004 0.000 0.267 218 T C 1.900 176.599 174.700 -0.002 0.000 1.036 218 T CA 2.000 64.099 62.100 -0.002 0.000 1.148 218 T CB -0.358 68.510 68.868 0.000 0.000 0.863 218 T HN 0.326 nan 8.240 nan 0.000 0.436 219 L N 1.275 122.498 121.223 0.001 0.000 2.056 219 L HA -0.010 4.332 4.340 0.004 0.000 0.207 219 L C 2.277 179.147 176.870 0.001 0.000 1.078 219 L CA 1.787 56.628 54.840 0.002 0.000 0.749 219 L CB -0.663 41.399 42.059 0.006 0.000 0.901 219 L HN 0.244 nan 8.230 nan 0.000 0.433 220 E N -0.441 119.759 120.200 0.000 0.000 2.058 220 E HA -0.241 4.112 4.350 0.004 0.000 0.194 220 E C 2.246 178.836 176.600 -0.017 0.000 0.997 220 E CA 1.757 58.155 56.400 -0.003 0.000 0.801 220 E CB -0.307 29.392 29.700 -0.001 0.000 0.746 220 E HN 0.510 nan 8.360 nan 0.000 0.450 221 L N 0.839 122.049 121.223 -0.022 0.000 2.156 221 L HA -0.127 4.216 4.340 0.004 0.000 0.208 221 L C 2.660 179.517 176.870 -0.022 0.000 1.095 221 L CA 1.084 55.905 54.840 -0.032 0.000 0.770 221 L CB -0.410 41.631 42.059 -0.030 0.000 0.914 221 L HN 0.203 nan 8.230 nan 0.000 0.439 222 S N -1.158 114.534 115.700 -0.013 0.000 2.402 222 S HA -0.157 4.316 4.470 0.004 0.000 0.229 222 S C 1.859 176.455 174.600 -0.007 0.000 1.021 222 S CA 0.708 58.903 58.200 -0.008 0.000 0.974 222 S CB -0.055 63.143 63.200 -0.004 0.000 0.800 222 S HN 0.404 nan 8.310 nan 0.000 0.484 223 Q N 0.515 120.312 119.800 -0.005 0.000 2.387 223 Q HA 0.395 4.737 4.340 0.004 0.000 0.212 223 Q C 0.949 176.948 176.000 -0.002 0.000 0.925 223 Q CA 0.236 56.039 55.803 -0.000 0.000 0.901 223 Q CB -0.309 28.432 28.738 0.006 0.000 1.020 223 Q HN 0.580 nan 8.270 nan 0.000 0.545 224 L N 2.645 123.863 121.223 -0.008 0.000 3.742 224 L HA -0.275 4.067 4.340 0.004 0.000 0.431 224 L C 1.393 178.268 176.870 0.008 0.000 1.220 224 L CA 0.320 55.152 54.840 -0.013 0.000 0.863 224 L CB -1.830 40.210 42.059 -0.031 0.000 1.751 224 L HN 0.227 nan 8.230 nan 0.000 0.922 225 S N -1.155 114.556 115.700 0.019 0.000 2.400 225 S HA -0.152 4.320 4.470 0.004 0.000 0.232 225 S C 1.524 176.155 174.600 0.053 0.000 1.025 225 S CA 1.387 59.607 58.200 0.033 0.000 0.993 225 S CB -0.019 63.199 63.200 0.031 0.000 0.808 225 S HN 0.540 nan 8.310 nan 0.000 0.478 226 M N 0.316 119.952 119.600 0.061 0.000 2.428 226 M HA 0.370 4.853 4.480 0.004 0.000 0.239 226 M C 1.623 177.975 176.300 0.086 0.000 1.121 226 M CA 0.094 55.453 55.300 0.097 0.000 1.019 226 M CB -0.586 32.082 32.600 0.112 0.000 1.485 226 M HN 0.379 nan 8.290 nan 0.000 0.484 227 L N 1.773 123.022 121.223 0.042 0.000 2.046 227 L HA -0.038 4.305 4.340 0.004 0.000 0.208 227 L C -0.867 176.011 176.870 0.013 0.000 1.077 227 L CA 2.301 57.149 54.840 0.013 0.000 0.747 227 L CB -1.665 40.384 42.059 -0.017 0.000 0.896 227 L HN 0.067 nan 8.230 nan 0.000 0.432 228 P HA -0.185 nan 4.420 nan 0.000 0.215 228 P C 1.225 178.540 177.300 0.025 0.000 1.153 228 P CA 1.662 64.781 63.100 0.032 0.000 0.853 228 P CB -0.071 31.665 31.700 0.059 0.000 0.788 229 H N -0.588 118.481 119.070 -0.001 0.000 2.326 229 H HA -0.020 4.538 4.556 0.004 0.000 0.301 229 H C 1.800 177.048 175.328 -0.134 0.000 1.081 229 H CA 1.449 57.500 56.048 0.005 0.000 1.334 229 H CB -0.895 28.939 29.762 0.120 0.000 1.385 229 H HN -0.056 nan 8.280 nan 0.000 0.504 230 L N -0.366 120.783 121.223 -0.122 0.000 2.141 230 L HA -0.067 4.275 4.340 0.004 0.000 0.209 230 L C 2.766 179.456 176.870 -0.300 0.000 1.094 230 L CA 0.814 55.487 54.840 -0.278 0.000 0.763 230 L CB -0.599 41.369 42.059 -0.151 0.000 0.908 230 L HN 0.426 nan 8.230 nan 0.000 0.437 231 A N -0.082 122.624 122.820 -0.191 0.000 1.898 231 A HA -0.215 4.107 4.320 0.004 0.000 0.216 231 A C 1.902 179.327 177.584 -0.266 0.000 1.181 231 A CA 1.861 53.810 52.037 -0.146 0.000 0.620 231 A CB -0.420 18.545 19.000 -0.059 0.000 0.819 231 A HN 0.309 nan 8.150 nan 0.000 0.442 232 D N -0.495 119.668 120.400 -0.394 0.000 2.117 232 D HA -0.112 4.530 4.640 0.004 0.000 0.198 232 D C 1.858 177.511 176.300 -1.078 0.000 0.982 232 D CA 1.214 54.849 54.000 -0.609 0.000 0.828 232 D CB -0.363 40.085 40.800 -0.587 0.000 0.967 232 D HN 0.353 nan 8.370 nan 0.000 0.464 233 L N 0.434 120.922 121.223 -1.226 0.000 2.017 233 L HA -0.127 4.216 4.340 0.004 0.000 0.208 233 L C 2.119 178.645 176.870 -0.574 0.000 1.073 233 L CA 1.408 55.520 54.840 -1.214 0.000 0.745 233 L CB -0.485 41.015 42.059 -0.932 0.000 0.894 233 L HN -0.119 nan 8.230 nan 0.000 0.432 234 V N -1.131 118.541 119.914 -0.403 0.000 2.358 234 V HA -0.229 3.893 4.120 0.004 0.000 0.246 234 V C 2.741 178.753 176.094 -0.137 0.000 1.047 234 V CA 1.712 63.889 62.300 -0.205 0.000 1.035 234 V CB -0.458 31.289 31.823 -0.127 0.000 0.658 234 V HN 0.615 nan 8.190 nan 0.000 0.452 235 S N -1.095 114.502 115.700 -0.170 0.000 2.356 235 S HA -0.266 4.206 4.470 0.004 0.000 0.223 235 S C 2.005 176.547 174.600 -0.096 0.000 1.032 235 S CA 2.039 60.168 58.200 -0.118 0.000 1.005 235 S CB -0.449 62.676 63.200 -0.124 0.000 0.867 235 S HN 0.696 nan 8.310 nan 0.000 0.449 236 Y N 1.945 122.063 120.300 -0.303 0.000 2.165 236 Y HA -0.140 4.412 4.550 0.004 0.000 0.286 236 Y C 2.479 178.306 175.900 -0.122 0.000 1.155 236 Y CA 2.082 60.060 58.100 -0.203 0.000 1.164 236 Y CB -0.671 37.614 38.460 -0.290 0.000 0.978 236 Y HN 0.275 nan 8.280 nan 0.000 0.513 237 S N 0.553 116.257 115.700 0.006 0.000 2.383 237 S HA -0.143 4.329 4.470 0.004 0.000 0.227 237 S C 1.973 176.521 174.600 -0.087 0.000 1.026 237 S CA 1.500 59.678 58.200 -0.036 0.000 0.981 237 S CB -0.429 62.778 63.200 0.012 0.000 0.818 237 S HN 0.507 nan 8.310 nan 0.000 0.472 238 I N 1.698 122.214 120.570 -0.089 0.000 2.286 238 I HA -0.235 3.937 4.170 0.004 0.000 0.248 238 I C 2.626 178.682 176.117 -0.103 0.000 1.115 238 I CA 1.152 62.396 61.300 -0.094 0.000 1.392 238 I CB -0.382 37.549 38.000 -0.115 0.000 1.065 238 I HN 0.347 nan 8.210 nan 0.000 0.418 239 Q N 0.513 120.235 119.800 -0.130 0.000 2.124 239 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 239 Q C 2.176 178.093 176.000 -0.139 0.000 0.977 239 Q CA 1.083 56.807 55.803 -0.132 0.000 0.850 239 Q CB -0.043 28.602 28.738 -0.154 0.000 0.901 239 Q HN 0.348 nan 8.270 nan 0.000 0.429 240 K N 0.263 120.544 120.400 -0.197 0.000 2.097 240 K HA -0.068 4.255 4.320 0.004 0.000 0.205 240 K C 2.111 178.701 176.600 -0.017 0.000 1.050 240 K CA 0.774 56.976 56.287 -0.141 0.000 0.938 240 K CB -0.531 31.852 32.500 -0.195 0.000 0.718 240 K HN 0.083 nan 8.250 nan 0.000 0.442 241 V N 1.825 121.727 119.914 -0.020 0.000 2.407 241 V HA -0.196 3.927 4.120 0.004 0.000 0.248 241 V C 2.332 178.445 176.094 0.030 0.000 1.055 241 V CA 1.330 63.651 62.300 0.034 0.000 1.049 241 V CB -0.406 31.412 31.823 -0.008 0.000 0.662 241 V HN 0.180 nan 8.190 nan 0.000 0.455 242 I N 0.714 121.269 120.570 -0.024 0.000 2.226 242 I HA -0.175 3.998 4.170 0.004 0.000 0.245 242 I C 2.573 178.666 176.117 -0.040 0.000 1.100 242 I CA 1.732 63.008 61.300 -0.040 0.000 1.374 242 I CB -0.863 37.117 38.000 -0.034 0.000 1.057 242 I HN 0.410 nan 8.210 nan 0.000 0.413 243 G N 0.485 109.277 108.800 -0.013 0.000 2.418 243 G HA2 -0.302 3.660 3.960 0.004 0.000 0.217 243 G HA3 -0.302 3.660 3.960 0.004 0.000 0.217 243 G C 1.589 176.495 174.900 0.009 0.000 1.158 243 G CA 0.453 45.551 45.100 -0.004 0.000 0.771 243 G HN 0.337 nan 8.290 nan 0.000 0.545 244 F N 2.457 122.351 119.950 -0.093 0.000 2.102 244 F HA 0.089 4.618 4.527 0.004 0.000 0.298 244 F C 2.784 178.470 175.800 -0.190 0.000 1.105 244 F CA 1.382 59.328 58.000 -0.091 0.000 1.239 244 F CB -0.422 38.552 39.000 -0.043 0.000 0.991 244 F HN 0.221 nan 8.300 nan 0.000 0.474 245 A N 0.521 123.164 122.820 -0.295 0.000 1.908 245 A HA -0.254 4.069 4.320 0.004 0.000 0.218 245 A C 2.221 179.279 177.584 -0.877 0.000 1.181 245 A CA 2.059 53.641 52.037 -0.759 0.000 0.627 245 A CB -0.816 17.684 19.000 -0.833 0.000 0.818 245 A HN 0.508 nan 8.150 nan 0.000 0.445 246 K N -1.004 119.149 120.400 -0.411 0.000 2.280 246 K HA -0.008 4.315 4.320 0.004 0.000 0.202 246 K C 1.605 178.146 176.600 -0.098 0.000 1.047 246 K CA 1.385 57.620 56.287 -0.087 0.000 0.942 246 K CB -0.207 32.297 32.500 0.007 0.000 0.739 246 K HN 0.539 nan 8.250 nan 0.000 0.457 247 M N 0.572 120.031 119.600 -0.236 0.000 2.502 247 M HA 0.111 4.593 4.480 0.004 0.000 0.243 247 M C 0.192 176.333 176.300 -0.265 0.000 1.130 247 M CA 0.176 55.351 55.300 -0.208 0.000 1.055 247 M CB 0.267 32.747 32.600 -0.200 0.000 1.457 247 M HN -0.009 nan 8.290 nan 0.000 0.488 248 I N 2.663 123.012 120.570 -0.368 0.000 2.587 248 I HA 0.052 4.225 4.170 0.004 0.000 0.284 248 I C -2.018 174.047 176.117 -0.087 0.000 1.134 248 I CA -1.748 59.373 61.300 -0.298 0.000 1.410 248 I CB 0.083 37.884 38.000 -0.332 0.000 1.392 248 I HN -0.225 nan 8.210 nan 0.000 0.545 249 P HA -0.014 nan 4.420 nan 0.000 0.260 249 P C 0.822 178.133 177.300 0.019 0.000 1.185 249 P CA 0.858 63.947 63.100 -0.018 0.000 0.763 249 P CB 0.500 32.186 31.700 -0.023 0.000 0.776 250 G N 2.917 111.738 108.800 0.034 0.000 2.258 250 G HA2 -0.371 3.591 3.960 0.004 0.000 0.233 250 G HA3 -0.371 3.591 3.960 0.004 0.000 0.233 250 G C 0.901 175.839 174.900 0.062 0.000 1.006 250 G CA 0.091 45.212 45.100 0.036 0.000 0.620 250 G HN 0.471 nan 8.290 nan 0.000 0.511 251 F N 2.295 122.209 119.950 -0.060 0.000 2.161 251 F HA 0.030 4.560 4.527 0.004 0.000 0.300 251 F C 2.635 178.407 175.800 -0.048 0.000 1.089 251 F CA 2.191 60.156 58.000 -0.058 0.000 1.282 251 F CB 0.043 38.995 39.000 -0.080 0.000 1.010 251 F HN 0.113 nan 8.300 nan 0.000 0.485 252 R N 0.432 120.964 120.500 0.053 0.000 2.237 252 R HA -0.097 4.245 4.340 0.004 0.000 0.219 252 R C 1.484 177.734 176.300 -0.084 0.000 1.080 252 R CA 1.022 57.106 56.100 -0.027 0.000 0.995 252 R CB -1.129 29.183 30.300 0.021 0.000 0.875 252 R HN 0.387 nan 8.270 nan 0.000 0.462 253 D N 0.605 120.959 120.400 -0.077 0.000 2.312 253 D HA -0.005 4.638 4.640 0.004 0.000 0.211 253 D C 0.742 176.974 176.300 -0.114 0.000 0.964 253 D CA 0.398 54.353 54.000 -0.075 0.000 0.877 253 D CB 0.228 41.000 40.800 -0.048 0.000 0.924 253 D HN 0.140 nan 8.370 nan 0.000 0.515 254 L N 1.120 122.226 121.223 -0.194 0.000 2.418 254 L HA 0.135 4.477 4.340 0.004 0.000 0.265 254 L C 1.216 177.963 176.870 -0.205 0.000 1.143 254 L CA -0.554 54.150 54.840 -0.227 0.000 0.809 254 L CB 0.777 42.611 42.059 -0.375 0.000 1.124 254 L HN -0.062 nan 8.230 nan 0.000 0.456 255 T N -2.049 112.411 114.554 -0.157 0.000 2.900 255 T HA -0.027 4.326 4.350 0.004 0.000 0.307 255 T C 1.190 175.802 174.700 -0.146 0.000 1.065 255 T CA -0.139 61.887 62.100 -0.122 0.000 1.105 255 T CB 1.262 70.077 68.868 -0.089 0.000 0.979 255 T HN 0.640 nan 8.240 nan 0.000 0.544 256 S N 0.064 115.700 115.700 -0.107 0.000 2.383 256 S HA -0.190 4.282 4.470 0.004 0.000 0.229 256 S C 1.890 176.438 174.600 -0.087 0.000 1.030 256 S CA 1.782 59.925 58.200 -0.095 0.000 1.002 256 S CB -0.654 62.511 63.200 -0.058 0.000 0.829 256 S HN 0.898 nan 8.310 nan 0.000 0.467 257 E N 0.041 120.197 120.200 -0.074 0.000 2.077 257 E HA -0.190 4.162 4.350 0.004 0.000 0.193 257 E C 1.370 177.928 176.600 -0.070 0.000 0.989 257 E CA 1.631 57.995 56.400 -0.060 0.000 0.800 257 E CB -0.187 29.483 29.700 -0.050 0.000 0.746 257 E HN 0.460 nan 8.360 nan 0.000 0.452 258 D N 0.159 120.500 120.400 -0.097 0.000 2.149 258 D HA -0.121 4.522 4.640 0.004 0.000 0.201 258 D C 1.992 178.211 176.300 -0.134 0.000 0.972 258 D CA 0.761 54.698 54.000 -0.105 0.000 0.835 258 D CB -0.139 40.587 40.800 -0.122 0.000 0.966 258 D HN 0.303 nan 8.370 nan 0.000 0.476 259 Q N -0.073 119.595 119.800 -0.220 0.000 2.061 259 Q HA -0.121 4.221 4.340 0.004 0.000 0.204 259 Q C 2.127 178.138 176.000 0.019 0.000 0.984 259 Q CA 0.787 56.431 55.803 -0.264 0.000 0.846 259 Q CB 0.065 28.588 28.738 -0.358 0.000 0.902 259 Q HN 0.280 nan 8.270 nan 0.000 0.421 260 I N 0.158 120.722 120.570 -0.011 0.000 2.226 260 I HA -0.205 3.968 4.170 0.004 0.000 0.245 260 I C 2.345 178.462 176.117 0.000 0.000 1.100 260 I CA 1.035 62.339 61.300 0.007 0.000 1.374 260 I CB -1.187 36.802 38.000 -0.019 0.000 1.057 260 I HN 0.067 nan 8.210 nan 0.000 0.413 261 V N 1.205 121.111 119.914 -0.012 0.000 2.287 261 V HA -0.265 3.857 4.120 0.004 0.000 0.248 261 V C 2.641 178.741 176.094 0.009 0.000 1.053 261 V CA 1.591 63.884 62.300 -0.012 0.000 1.027 261 V CB -0.553 31.258 31.823 -0.019 0.000 0.646 261 V HN 0.319 nan 8.190 nan 0.000 0.447 262 L N -0.937 120.311 121.223 0.042 0.000 2.046 262 L HA -0.180 4.162 4.340 0.004 0.000 0.208 262 L C 2.423 179.342 176.870 0.082 0.000 1.077 262 L CA 1.458 56.349 54.840 0.085 0.000 0.747 262 L CB -0.574 41.590 42.059 0.176 0.000 0.896 262 L HN 0.292 nan 8.230 nan 0.000 0.432 263 L N -0.319 120.967 121.223 0.104 0.000 2.017 263 L HA -0.229 4.113 4.340 0.004 0.000 0.208 263 L C 2.698 179.547 176.870 -0.036 0.000 1.073 263 L CA 1.491 56.358 54.840 0.045 0.000 0.745 263 L CB -0.473 41.624 42.059 0.063 0.000 0.894 263 L HN 0.206 nan 8.230 nan 0.000 0.432 264 K N -0.170 120.196 120.400 -0.056 0.000 2.097 264 K HA -0.135 4.188 4.320 0.004 0.000 0.206 264 K C 2.297 178.834 176.600 -0.105 0.000 1.049 264 K CA 1.725 57.937 56.287 -0.124 0.000 0.933 264 K CB -0.143 32.288 32.500 -0.116 0.000 0.717 264 K HN 0.394 nan 8.250 nan 0.000 0.442 265 S N 0.280 115.951 115.700 -0.047 0.000 2.436 265 S HA -0.077 4.395 4.470 0.004 0.000 0.228 265 S C 1.968 176.559 174.600 -0.016 0.000 1.014 265 S CA 1.165 59.351 58.200 -0.023 0.000 0.950 265 S CB -0.011 63.184 63.200 -0.007 0.000 0.784 265 S HN 0.266 nan 8.310 nan 0.000 0.504 266 S N 1.135 116.825 115.700 -0.018 0.000 2.502 266 S HA 0.510 4.982 4.470 0.004 0.000 0.215 266 S C 1.970 176.552 174.600 -0.030 0.000 1.009 266 S CA 0.290 58.480 58.200 -0.017 0.000 0.908 266 S CB -0.343 62.857 63.200 0.000 0.000 0.801 266 S HN 0.635 nan 8.310 nan 0.000 0.505 267 A N 2.726 125.515 122.820 -0.052 0.000 1.894 267 A HA -0.178 4.144 4.320 0.004 0.000 0.220 267 A C 2.104 179.672 177.584 -0.027 0.000 1.237 267 A CA 2.124 54.122 52.037 -0.065 0.000 0.660 267 A CB -1.204 17.701 19.000 -0.158 0.000 0.835 267 A HN 0.591 nan 8.150 nan 0.000 0.461 268 I N 0.001 120.587 120.570 0.026 0.000 2.361 268 I HA -0.190 3.982 4.170 0.004 0.000 0.251 268 I C 2.176 178.225 176.117 -0.113 0.000 1.133 268 I CA 1.931 63.208 61.300 -0.039 0.000 1.413 268 I CB -0.428 37.502 38.000 -0.117 0.000 1.073 268 I HN 0.506 nan 8.210 nan 0.000 0.424 269 E N -0.580 119.569 120.200 -0.086 0.000 2.072 269 E HA -0.158 4.194 4.350 0.004 0.000 0.191 269 E C 2.248 178.806 176.600 -0.070 0.000 0.985 269 E CA 1.518 57.855 56.400 -0.106 0.000 0.801 269 E CB -0.129 29.519 29.700 -0.086 0.000 0.750 269 E HN 0.362 nan 8.360 nan 0.000 0.452 270 V N 1.408 121.294 119.914 -0.048 0.000 2.515 270 V HA -0.216 3.907 4.120 0.004 0.000 0.250 270 V C 2.169 178.255 176.094 -0.014 0.000 1.058 270 V CA 1.255 63.531 62.300 -0.039 0.000 1.064 270 V CB -0.343 31.456 31.823 -0.041 0.000 0.675 270 V HN 0.264 nan 8.190 nan 0.000 0.461 271 I N -0.626 119.931 120.570 -0.021 0.000 2.226 271 I HA -0.287 3.885 4.170 0.004 0.000 0.245 271 I C 2.487 178.619 176.117 0.026 0.000 1.100 271 I CA 1.770 63.068 61.300 -0.004 0.000 1.374 271 I CB -0.239 37.727 38.000 -0.058 0.000 1.057 271 I HN 0.275 nan 8.210 nan 0.000 0.413 272 M N -0.080 119.511 119.600 -0.015 0.000 2.117 272 M HA -0.207 4.275 4.480 0.004 0.000 0.262 272 M C 2.331 178.770 176.300 0.231 0.000 1.065 272 M CA 1.784 57.116 55.300 0.054 0.000 1.114 272 M CB -0.304 32.238 32.600 -0.096 0.000 1.361 272 M HN 0.239 nan 8.290 nan 0.000 0.408 273 L N 0.126 121.458 121.223 0.181 0.000 2.005 273 L HA -0.208 4.134 4.340 0.004 0.000 0.207 273 L C 2.823 179.848 176.870 0.259 0.000 1.072 273 L CA 1.468 56.447 54.840 0.231 0.000 0.744 273 L CB -0.679 41.418 42.059 0.064 0.000 0.895 273 L HN 0.376 nan 8.230 nan 0.000 0.433 274 R N 0.105 120.726 120.500 0.202 0.000 2.148 274 R HA -0.116 4.226 4.340 0.004 0.000 0.227 274 R C 2.149 178.741 176.300 0.487 0.000 1.103 274 R CA 1.517 57.822 56.100 0.343 0.000 0.983 274 R CB -0.737 29.756 30.300 0.322 0.000 0.874 274 R HN 0.391 nan 8.270 nan 0.000 0.451 275 S N 0.539 116.499 115.700 0.434 0.000 2.507 275 S HA -0.150 4.322 4.470 0.004 0.000 0.235 275 S C 1.675 176.664 174.600 0.648 0.000 0.988 275 S CA 0.949 59.473 58.200 0.540 0.000 0.944 275 S CB -0.622 62.808 63.200 0.383 0.000 0.762 275 S HN 0.525 nan 8.310 nan 0.000 0.526 276 N N 1.458 120.439 118.700 0.468 0.000 2.364 276 N HA -0.183 4.559 4.740 0.004 0.000 0.183 276 N C 1.779 177.454 175.510 0.275 0.000 1.022 276 N CA 1.235 54.484 53.050 0.332 0.000 0.883 276 N CB -0.180 38.423 38.487 0.195 0.000 0.965 276 N HN 0.753 nan 8.380 nan 0.000 0.438 277 E N 0.124 120.473 120.200 0.249 0.000 2.204 277 E HA -0.101 4.252 4.350 0.004 0.000 0.194 277 E C 1.648 178.451 176.600 0.340 0.000 0.989 277 E CA 1.255 57.744 56.400 0.148 0.000 0.824 277 E CB 0.103 29.737 29.700 -0.109 0.000 0.756 277 E HN 0.405 nan 8.360 nan 0.000 0.477 278 S N -0.696 115.310 115.700 0.509 0.000 2.517 278 S HA 0.049 4.522 4.470 0.004 0.000 0.214 278 S C 0.466 175.262 174.600 0.327 0.000 0.991 278 S CA -0.661 57.802 58.200 0.439 0.000 0.906 278 S CB -0.167 63.260 63.200 0.378 0.000 0.789 278 S HN 0.212 nan 8.310 nan 0.000 0.513 279 F N 3.192 123.239 119.950 0.161 0.000 2.518 279 F HA 0.497 5.026 4.527 0.004 0.000 0.359 279 F C 0.341 176.074 175.800 -0.112 0.000 1.118 279 F CA 0.447 58.333 58.000 -0.190 0.000 1.287 279 F CB 1.083 39.869 39.000 -0.356 0.000 1.132 279 F HN 0.070 nan 8.300 nan 0.000 0.587 280 T N 6.775 120.768 114.554 -0.936 0.000 2.921 280 T HA 0.304 4.656 4.350 0.004 0.000 0.297 280 T C 0.520 174.768 174.700 -0.753 0.000 1.013 280 T CA -0.730 61.031 62.100 -0.565 0.000 0.990 280 T CB 1.091 69.775 68.868 -0.306 0.000 1.023 280 T HN 0.757 nan 8.240 nan 0.000 0.447 281 M N 2.595 121.979 119.600 -0.360 0.000 2.618 281 M HA 0.074 4.556 4.480 0.004 0.000 0.240 281 M C 1.095 177.289 176.300 -0.177 0.000 1.123 281 M CA 0.343 55.512 55.300 -0.219 0.000 1.060 281 M CB 0.042 32.617 32.600 -0.042 0.000 1.535 281 M HN 0.625 nan 8.290 nan 0.000 0.507 282 D N 1.763 122.050 120.400 -0.189 0.000 2.123 282 D HA -0.157 4.485 4.640 0.004 0.000 0.196 282 D C 0.881 177.104 176.300 -0.128 0.000 0.992 282 D CA 1.543 55.466 54.000 -0.129 0.000 0.833 282 D CB -0.074 40.657 40.800 -0.115 0.000 0.954 282 D HN 0.544 nan 8.370 nan 0.000 0.455 283 D N -1.581 118.710 120.400 -0.183 0.000 2.602 283 D HA -0.007 4.635 4.640 0.004 0.000 0.265 283 D C 0.136 176.325 176.300 -0.184 0.000 1.454 283 D CA -0.203 53.711 54.000 -0.143 0.000 0.795 283 D CB -0.010 40.726 40.800 -0.108 0.000 1.140 283 D HN -0.189 nan 8.370 nan 0.000 0.486 284 M N 0.689 120.098 119.600 -0.318 0.000 2.298 284 M HA -0.167 4.316 4.480 0.004 0.000 0.196 284 M C -0.474 175.594 176.300 -0.387 0.000 0.531 284 M CA 0.708 55.789 55.300 -0.365 0.000 0.459 284 M CB -3.034 29.545 32.600 -0.036 0.000 1.279 284 M HN 0.497 nan 8.290 nan 0.000 0.915 285 S N -1.837 113.484 115.700 -0.631 0.000 2.661 285 S HA 0.809 5.282 4.470 0.004 0.000 0.285 285 S C -0.913 173.471 174.600 -0.360 0.000 1.138 285 S CA -0.909 57.124 58.200 -0.279 0.000 0.855 285 S CB 2.370 65.521 63.200 -0.082 0.000 1.136 285 S HN 0.475 nan 8.310 nan 0.000 0.484 286 W N 1.886 123.261 121.300 0.124 0.000 2.283 286 W HA 0.371 5.033 4.660 0.004 0.000 0.317 286 W C -0.630 175.931 176.519 0.069 0.000 1.042 286 W CA -0.465 57.004 57.345 0.206 0.000 1.348 286 W CB 1.348 31.052 29.460 0.406 0.000 1.216 286 W HN 0.571 nan 8.180 nan 0.000 0.404 287 T N 3.051 117.677 114.554 0.121 0.000 2.753 287 T HA 0.173 4.526 4.350 0.004 0.000 0.297 287 T C 0.350 175.002 174.700 -0.079 0.000 0.981 287 T CA -0.126 61.969 62.100 -0.008 0.000 0.956 287 T CB 0.678 69.523 68.868 -0.038 0.000 0.936 287 T HN 0.374 nan 8.240 nan 0.000 0.463 288 C N 3.679 122.865 119.300 -0.190 0.000 2.742 288 C HA 0.723 5.186 4.460 0.004 0.000 0.283 288 C C 1.513 176.428 174.990 -0.124 0.000 1.451 288 C CA -0.426 58.296 59.018 -0.494 0.000 1.785 288 C CB -1.605 25.667 27.740 -0.780 0.000 2.664 288 C HN 1.219 nan 8.230 nan 0.000 0.544 289 G N 1.843 110.644 108.800 0.001 0.000 2.260 289 G HA2 -0.000 3.962 3.960 0.004 0.000 0.250 289 G HA3 -0.000 3.962 3.960 0.004 0.000 0.250 289 G C -0.652 174.244 174.900 -0.006 0.000 1.340 289 G CA -0.403 44.734 45.100 0.062 0.000 1.056 289 G HN 0.335 nan 8.290 nan 0.000 0.471 290 N N 0.612 119.294 118.700 -0.029 0.000 2.231 290 N HA -0.016 4.727 4.740 0.004 0.000 0.223 290 N C 1.123 176.533 175.510 -0.167 0.000 1.329 290 N CA 0.583 53.572 53.050 -0.102 0.000 0.889 290 N CB 0.315 38.725 38.487 -0.129 0.000 1.125 290 N HN 0.587 nan 8.380 nan 0.000 0.447 291 Q N -0.052 119.653 119.800 -0.157 0.000 2.217 291 Q HA -0.184 4.158 4.340 0.004 0.000 0.209 291 Q C 0.962 176.819 176.000 -0.239 0.000 0.988 291 Q CA 1.684 57.389 55.803 -0.163 0.000 0.878 291 Q CB -0.468 28.197 28.738 -0.122 0.000 0.909 291 Q HN 0.614 nan 8.270 nan 0.000 0.424 292 D N -0.512 119.674 120.400 -0.356 0.000 2.123 292 D HA -0.156 4.486 4.640 0.004 0.000 0.196 292 D C 0.720 176.705 176.300 -0.525 0.000 0.992 292 D CA 1.201 54.892 54.000 -0.515 0.000 0.833 292 D CB -0.228 40.083 40.800 -0.816 0.000 0.954 292 D HN 0.471 nan 8.370 nan 0.000 0.455 293 Y N -0.172 120.013 120.300 -0.191 0.000 2.756 293 Y HA 0.227 4.779 4.550 0.003 0.000 0.300 293 Y C 0.599 176.029 175.900 -0.784 0.000 1.113 293 Y CA -0.670 57.227 58.100 -0.337 0.000 1.291 293 Y CB 0.311 38.765 38.460 -0.010 0.000 1.175 293 Y HN -0.299 nan 8.280 nan 0.000 0.534 294 K N 1.268 121.333 120.400 -0.558 0.000 2.265 294 K HA 0.338 4.661 4.320 0.004 0.000 0.267 294 K C -1.725 174.633 176.600 -0.403 0.000 0.994 294 K CA -0.518 55.524 56.287 -0.408 0.000 0.860 294 K CB 0.641 33.036 32.500 -0.176 0.000 1.099 294 K HN 0.165 nan 8.250 nan 0.000 0.448 295 Y N 3.492 123.947 120.300 0.259 0.000 2.328 295 Y HA 0.426 4.978 4.550 0.003 0.000 0.337 295 Y C 0.233 176.361 175.900 0.381 0.000 0.966 295 Y CA -1.002 57.278 58.100 0.299 0.000 1.136 295 Y CB 1.442 40.086 38.460 0.306 0.000 1.170 295 Y HN 0.386 nan 8.280 nan 0.000 0.470 296 R N 0.828 121.570 120.500 0.403 0.000 2.943 296 R HA 0.491 4.834 4.340 0.004 0.000 0.246 296 R C 0.680 177.184 176.300 0.339 0.000 1.201 296 R CA -1.004 55.293 56.100 0.329 0.000 1.056 296 R CB 0.887 31.292 30.300 0.176 0.000 1.243 296 R HN 0.466 nan 8.270 nan 0.000 0.498 297 V N 0.830 120.912 119.914 0.279 0.000 2.324 297 V HA -0.307 3.816 4.120 0.004 0.000 0.250 297 V C 2.364 178.568 176.094 0.185 0.000 1.060 297 V CA 2.641 65.085 62.300 0.240 0.000 1.042 297 V CB -0.767 31.162 31.823 0.176 0.000 0.650 297 V HN 0.989 nan 8.190 nan 0.000 0.450 298 S N -0.408 115.384 115.700 0.153 0.000 2.399 298 S HA -0.238 4.234 4.470 0.004 0.000 0.231 298 S C 1.608 176.286 174.600 0.130 0.000 1.022 298 S CA 1.583 59.855 58.200 0.120 0.000 0.983 298 S CB -0.495 62.761 63.200 0.093 0.000 0.803 298 S HN 0.651 nan 8.310 nan 0.000 0.480 299 D N 1.344 121.847 120.400 0.172 0.000 2.183 299 D HA 0.019 4.662 4.640 0.004 0.000 0.203 299 D C 2.045 178.440 176.300 0.157 0.000 0.969 299 D CA 0.928 55.039 54.000 0.184 0.000 0.842 299 D CB -0.171 40.798 40.800 0.282 0.000 0.957 299 D HN 0.385 nan 8.370 nan 0.000 0.484 300 V N 1.524 121.535 119.914 0.162 0.000 2.548 300 V HA -0.164 3.959 4.120 0.004 0.000 0.249 300 V C 2.725 178.903 176.094 0.141 0.000 1.055 300 V CA 1.932 64.313 62.300 0.135 0.000 1.065 300 V CB -0.808 31.090 31.823 0.126 0.000 0.681 300 V HN 0.321 nan 8.190 nan 0.000 0.462 301 T N -1.813 112.815 114.554 0.123 0.000 2.951 301 T HA -0.154 4.198 4.350 0.004 0.000 0.268 301 T C 1.687 176.423 174.700 0.061 0.000 1.073 301 T CA 0.957 63.113 62.100 0.094 0.000 1.134 301 T CB -0.318 68.599 68.868 0.082 0.000 0.884 301 T HN 0.417 nan 8.240 nan 0.000 0.479 302 K N 1.178 121.619 120.400 0.069 0.000 2.504 302 K HA 0.311 4.633 4.320 0.004 0.000 0.195 302 K C 1.957 178.577 176.600 0.034 0.000 1.036 302 K CA 0.597 56.914 56.287 0.049 0.000 0.984 302 K CB -0.046 32.492 32.500 0.064 0.000 0.788 302 K HN 0.485 nan 8.250 nan 0.000 0.488 303 A N 0.031 122.873 122.820 0.037 0.000 2.348 303 A HA 0.309 4.631 4.320 0.004 0.000 0.224 303 A C 1.228 178.756 177.584 -0.095 0.000 1.227 303 A CA 0.521 52.561 52.037 0.004 0.000 0.885 303 A CB 0.165 19.197 19.000 0.052 0.000 0.933 303 A HN 0.325 nan 8.150 nan 0.000 0.506 304 G N -1.244 107.498 108.800 -0.096 0.000 2.179 304 G HA2 -0.167 3.795 3.960 0.004 0.000 0.220 304 G HA3 -0.167 3.795 3.960 0.004 0.000 0.220 304 G C 0.044 174.780 174.900 -0.273 0.000 0.990 304 G CA 0.104 45.088 45.100 -0.194 0.000 0.646 304 G HN 0.590 nan 8.290 nan 0.000 0.517 305 H N 0.845 119.895 119.070 -0.033 0.000 2.496 305 H HA 0.693 5.251 4.556 0.004 0.000 0.342 305 H C 0.745 176.068 175.328 -0.007 0.000 1.170 305 H CA 0.525 56.554 56.048 -0.032 0.000 1.274 305 H CB 1.725 31.476 29.762 -0.019 0.000 1.538 305 H HN 0.482 nan 8.280 nan 0.000 0.542 306 S N 0.711 116.496 115.700 0.142 0.000 2.718 306 S HA 0.276 4.748 4.470 0.004 0.000 0.300 306 S C 1.362 176.012 174.600 0.084 0.000 1.117 306 S CA -0.905 57.346 58.200 0.084 0.000 1.002 306 S CB 0.845 64.076 63.200 0.051 0.000 1.092 306 S HN 0.552 nan 8.310 nan 0.000 0.542 307 L N 0.519 121.783 121.223 0.067 0.000 2.353 307 L HA -0.059 4.283 4.340 0.004 0.000 0.220 307 L C 2.386 179.289 176.870 0.054 0.000 1.133 307 L CA 1.134 56.013 54.840 0.065 0.000 0.798 307 L CB -0.808 41.285 42.059 0.057 0.000 0.922 307 L HN 0.785 nan 8.230 nan 0.000 0.445 308 E N 0.078 120.305 120.200 0.045 0.000 2.265 308 E HA -0.227 4.126 4.350 0.004 0.000 0.196 308 E C 1.885 178.502 176.600 0.029 0.000 0.996 308 E CA 0.972 57.393 56.400 0.034 0.000 0.832 308 E CB 0.072 29.789 29.700 0.028 0.000 0.756 308 E HN 0.361 nan 8.360 nan 0.000 0.491 309 L N -0.341 120.901 121.223 0.032 0.000 2.433 309 L HA 0.135 4.478 4.340 0.004 0.000 0.200 309 L C 1.825 178.708 176.870 0.021 0.000 1.059 309 L CA 0.853 55.696 54.840 0.006 0.000 0.835 309 L CB 0.017 42.057 42.059 -0.032 0.000 1.076 309 L HN -0.026 nan 8.230 nan 0.000 0.481 310 I N 0.165 120.766 120.570 0.051 0.000 2.163 310 I HA -0.274 3.898 4.170 0.004 0.000 0.243 310 I C 2.297 178.487 176.117 0.122 0.000 1.085 310 I CA 1.694 63.057 61.300 0.104 0.000 1.347 310 I CB -0.529 37.550 38.000 0.131 0.000 1.044 310 I HN 0.348 nan 8.210 nan 0.000 0.408 311 E N 0.752 121.007 120.200 0.092 0.000 2.058 311 E HA -0.204 4.148 4.350 0.004 0.000 0.194 311 E C -0.389 176.255 176.600 0.074 0.000 0.997 311 E CA 1.394 57.843 56.400 0.082 0.000 0.801 311 E CB -1.177 28.561 29.700 0.063 0.000 0.746 311 E HN 0.452 nan 8.360 nan 0.000 0.450 312 P HA -0.145 nan 4.420 nan 0.000 0.218 312 P C 1.498 178.850 177.300 0.087 0.000 1.149 312 P CA 0.747 63.883 63.100 0.060 0.000 0.817 312 P CB 0.042 31.763 31.700 0.034 0.000 0.785 313 L N -0.788 120.489 121.223 0.090 0.000 2.056 313 L HA -0.122 4.220 4.340 0.004 0.000 0.207 313 L C 1.987 178.949 176.870 0.154 0.000 1.078 313 L CA 1.906 56.829 54.840 0.138 0.000 0.749 313 L CB -1.172 40.981 42.059 0.156 0.000 0.901 313 L HN -0.132 nan 8.230 nan 0.000 0.433 314 I N -0.202 120.428 120.570 0.100 0.000 2.252 314 I HA -0.278 3.894 4.170 0.004 0.000 0.245 314 I C 2.488 178.551 176.117 -0.091 0.000 1.102 314 I CA 1.285 62.553 61.300 -0.053 0.000 1.385 314 I CB -1.124 36.908 38.000 0.054 0.000 1.064 314 I HN 0.412 nan 8.210 nan 0.000 0.414 315 K N 0.462 120.870 120.400 0.012 0.000 2.097 315 K HA -0.234 4.088 4.320 0.004 0.000 0.206 315 K C 2.284 178.881 176.600 -0.004 0.000 1.049 315 K CA 1.409 57.702 56.287 0.010 0.000 0.933 315 K CB -0.264 32.261 32.500 0.043 0.000 0.717 315 K HN 0.130 nan 8.250 nan 0.000 0.442 316 F N 1.838 121.730 119.950 -0.097 0.000 2.134 316 F HA -0.220 4.309 4.527 0.004 0.000 0.299 316 F C 2.253 177.956 175.800 -0.162 0.000 1.097 316 F CA 1.387 59.330 58.000 -0.095 0.000 1.264 316 F CB -0.105 38.857 39.000 -0.062 0.000 1.001 316 F HN 0.066 nan 8.300 nan 0.000 0.479 317 Q N 0.322 119.958 119.800 -0.273 0.000 2.096 317 Q HA -0.149 4.193 4.340 0.004 0.000 0.204 317 Q C 2.571 178.250 176.000 -0.535 0.000 0.982 317 Q CA 1.821 57.248 55.803 -0.627 0.000 0.850 317 Q CB -1.106 26.748 28.738 -1.473 0.000 0.901 317 Q HN 0.417 nan 8.270 nan 0.000 0.422 318 V N 0.410 120.104 119.914 -0.367 0.000 2.358 318 V HA -0.174 3.948 4.120 0.004 0.000 0.246 318 V C 2.334 178.345 176.094 -0.140 0.000 1.047 318 V CA 1.901 64.129 62.300 -0.119 0.000 1.035 318 V CB -1.201 30.609 31.823 -0.023 0.000 0.658 318 V HN 0.447 nan 8.190 nan 0.000 0.452 319 G N -0.251 108.431 108.800 -0.198 0.000 2.422 319 G HA2 -0.248 3.714 3.960 0.004 0.000 0.218 319 G HA3 -0.248 3.714 3.960 0.004 0.000 0.218 319 G C 1.571 176.325 174.900 -0.244 0.000 1.146 319 G CA 1.122 46.108 45.100 -0.190 0.000 0.769 319 G HN 0.433 nan 8.290 nan 0.000 0.547 320 L N 0.333 121.315 121.223 -0.401 0.000 2.056 320 L HA 0.145 4.487 4.340 0.004 0.000 0.207 320 L C 2.593 179.363 176.870 -0.168 0.000 1.078 320 L CA 1.608 56.234 54.840 -0.357 0.000 0.749 320 L CB -0.352 41.381 42.059 -0.543 0.000 0.901 320 L HN -0.050 nan 8.230 nan 0.000 0.433 321 K N 0.288 120.611 120.400 -0.129 0.000 2.032 321 K HA -0.179 4.143 4.320 0.004 0.000 0.209 321 K C 1.975 178.564 176.600 -0.019 0.000 1.048 321 K CA 1.537 57.806 56.287 -0.030 0.000 0.927 321 K CB -0.291 32.233 32.500 0.040 0.000 0.712 321 K HN 0.420 nan 8.250 nan 0.000 0.441 322 K N 0.816 121.195 120.400 -0.034 0.000 2.515 322 K HA -0.009 4.313 4.320 0.004 0.000 0.196 322 K C 1.909 178.504 176.600 -0.008 0.000 1.038 322 K CA 0.375 56.653 56.287 -0.015 0.000 0.967 322 K CB -0.020 32.467 32.500 -0.022 0.000 0.780 322 K HN 0.110 nan 8.250 nan 0.000 0.483 323 L N 0.328 121.537 121.223 -0.024 0.000 2.395 323 L HA -0.034 4.309 4.340 0.004 0.000 0.218 323 L C -0.266 176.635 176.870 0.052 0.000 1.130 323 L CA 0.307 55.141 54.840 -0.010 0.000 0.826 323 L CB -0.649 41.383 42.059 -0.046 0.000 0.941 323 L HN 0.340 nan 8.230 nan 0.000 0.451 324 N N 0.557 119.294 118.700 0.061 0.000 2.705 324 N HA -0.187 4.556 4.740 0.004 0.000 0.255 324 N C -0.446 175.182 175.510 0.197 0.000 1.008 324 N CA -0.090 53.027 53.050 0.112 0.000 0.742 324 N CB -1.296 37.269 38.487 0.131 0.000 0.906 324 N HN 0.247 nan 8.380 nan 0.000 0.541 325 L N 0.750 122.059 121.223 0.143 0.000 2.456 325 L HA 0.101 4.444 4.340 0.004 0.000 0.272 325 L C 1.343 178.376 176.870 0.272 0.000 1.189 325 L CA 0.037 54.987 54.840 0.184 0.000 0.846 325 L CB 0.263 42.389 42.059 0.112 0.000 1.111 325 L HN 0.336 nan 8.230 nan 0.000 0.475 326 H N 1.090 120.262 119.070 0.170 0.000 2.607 326 H HA -0.026 4.533 4.556 0.004 0.000 0.367 326 H C 0.607 175.961 175.328 0.044 0.000 1.181 326 H CA -0.467 55.649 56.048 0.113 0.000 1.402 326 H CB 1.368 31.248 29.762 0.198 0.000 1.474 326 H HN 0.660 nan 8.280 nan 0.000 0.596 327 E N 1.486 121.771 120.200 0.143 0.000 2.160 327 E HA -0.218 4.135 4.350 0.004 0.000 0.195 327 E C 1.176 177.793 176.600 0.028 0.000 0.991 327 E CA 1.274 57.718 56.400 0.075 0.000 0.810 327 E CB 0.208 29.965 29.700 0.094 0.000 0.742 327 E HN 0.590 nan 8.360 nan 0.000 0.466 328 E N 0.685 120.865 120.200 -0.033 0.000 2.085 328 E HA -0.203 4.149 4.350 0.004 0.000 0.194 328 E C 1.869 178.308 176.600 -0.268 0.000 0.994 328 E CA 1.623 57.880 56.400 -0.240 0.000 0.801 328 E CB -0.032 29.296 29.700 -0.620 0.000 0.743 328 E HN 0.369 nan 8.360 nan 0.000 0.453 329 E N -0.830 119.252 120.200 -0.196 0.000 2.107 329 E HA -0.186 4.166 4.350 0.004 0.000 0.191 329 E C 1.924 178.507 176.600 -0.028 0.000 0.982 329 E CA 1.021 57.360 56.400 -0.102 0.000 0.809 329 E CB -0.122 29.570 29.700 -0.012 0.000 0.756 329 E HN 0.331 nan 8.360 nan 0.000 0.459 330 H N 0.602 119.612 119.070 -0.099 0.000 2.321 330 H HA -0.122 4.436 4.556 0.004 0.000 0.300 330 H C 2.074 177.296 175.328 -0.177 0.000 1.087 330 H CA 2.088 58.057 56.048 -0.131 0.000 1.319 330 H CB -0.137 29.529 29.762 -0.160 0.000 1.379 330 H HN 0.112 nan 8.280 nan 0.000 0.501 331 V N -1.220 118.582 119.914 -0.186 0.000 2.548 331 V HA -0.111 4.011 4.120 0.004 0.000 0.249 331 V C 2.412 178.489 176.094 -0.029 0.000 1.055 331 V CA 1.632 63.824 62.300 -0.181 0.000 1.065 331 V CB -0.869 30.926 31.823 -0.046 0.000 0.681 331 V HN 0.365 nan 8.190 nan 0.000 0.462 332 L N -0.733 120.459 121.223 -0.052 0.000 2.093 332 L HA -0.055 4.287 4.340 0.004 0.000 0.208 332 L C 2.547 179.407 176.870 -0.016 0.000 1.085 332 L CA 1.545 56.374 54.840 -0.017 0.000 0.755 332 L CB -0.470 41.568 42.059 -0.034 0.000 0.904 332 L HN 0.376 nan 8.230 nan 0.000 0.435 333 L N -0.542 120.642 121.223 -0.064 0.000 2.083 333 L HA -0.203 4.140 4.340 0.004 0.000 0.209 333 L C 2.411 179.237 176.870 -0.073 0.000 1.083 333 L CA 1.753 56.555 54.840 -0.064 0.000 0.752 333 L CB -0.309 41.699 42.059 -0.085 0.000 0.899 333 L HN 0.180 nan 8.230 nan 0.000 0.433 334 M N -1.409 118.108 119.600 -0.139 0.000 2.132 334 M HA -0.158 4.324 4.480 0.004 0.000 0.263 334 M C 2.279 178.625 176.300 0.078 0.000 1.065 334 M CA 1.637 56.874 55.300 -0.106 0.000 1.122 334 M CB -0.561 31.848 32.600 -0.319 0.000 1.365 334 M HN 0.412 nan 8.290 nan 0.000 0.411 335 A N 0.713 123.628 122.820 0.158 0.000 1.902 335 A HA -0.129 4.193 4.320 0.004 0.000 0.217 335 A C 2.045 179.662 177.584 0.054 0.000 1.181 335 A CA 1.420 53.531 52.037 0.123 0.000 0.623 335 A CB -0.871 18.162 19.000 0.055 0.000 0.818 335 A HN 0.450 nan 8.150 nan 0.000 0.443 336 I N -0.844 119.750 120.570 0.040 0.000 2.286 336 I HA -0.286 3.887 4.170 0.004 0.000 0.248 336 I C 2.687 178.821 176.117 0.028 0.000 1.115 336 I CA 1.133 62.454 61.300 0.035 0.000 1.392 336 I CB -0.401 37.619 38.000 0.034 0.000 1.065 336 I HN 0.584 nan 8.210 nan 0.000 0.418 337 C N 1.347 120.657 119.300 0.017 0.000 2.432 337 C HA -0.156 4.306 4.460 0.004 0.000 0.277 337 C C 2.728 177.731 174.990 0.022 0.000 1.249 337 C CA 0.881 59.905 59.018 0.009 0.000 1.725 337 C CB -0.827 26.909 27.740 -0.007 0.000 2.028 337 C HN 0.406 nan 8.230 nan 0.000 0.477 338 I N 0.925 121.517 120.570 0.036 0.000 2.202 338 I HA -0.085 4.087 4.170 0.004 0.000 0.242 338 I C 1.091 177.263 176.117 0.092 0.000 1.091 338 I CA 1.174 62.503 61.300 0.048 0.000 1.368 338 I CB -0.373 37.635 38.000 0.013 0.000 1.058 338 I HN 0.082 nan 8.210 nan 0.000 0.410 339 V N 2.217 122.187 119.914 0.094 0.000 2.071 339 V HA 0.106 4.228 4.120 0.004 0.000 0.254 339 V C -0.024 176.110 176.094 0.068 0.000 1.456 339 V CA 0.080 62.449 62.300 0.116 0.000 1.383 339 V CB -0.879 31.016 31.823 0.121 0.000 1.433 339 V HN 0.169 nan 8.190 nan 0.000 0.499 340 S N 5.352 121.085 115.700 0.055 0.000 2.433 340 S HA 0.381 4.853 4.470 0.004 0.000 0.310 340 S C -1.286 173.330 174.600 0.026 0.000 1.097 340 S CA -0.945 57.275 58.200 0.033 0.000 1.103 340 S CB 1.956 65.170 63.200 0.023 0.000 0.992 340 S HN 0.466 nan 8.310 nan 0.000 0.469 341 P HA -0.049 nan 4.420 nan 0.000 0.229 341 P C 0.126 177.430 177.300 0.007 0.000 1.160 341 P CA 0.760 63.866 63.100 0.011 0.000 0.777 341 P CB -0.052 31.654 31.700 0.010 0.000 0.814 342 D N 0.265 120.669 120.400 0.008 0.000 3.168 342 D HA 0.077 4.720 4.640 0.004 0.000 0.255 342 D C -0.120 176.182 176.300 0.003 0.000 1.314 342 D CA -0.355 53.647 54.000 0.004 0.000 0.900 342 D CB 0.072 40.874 40.800 0.004 0.000 1.072 342 D HN -0.052 nan 8.370 nan 0.000 0.487 343 R N 1.869 122.371 120.500 0.004 0.000 2.494 343 R HA 0.396 4.739 4.340 0.004 0.000 0.305 343 R C -2.517 173.783 176.300 -0.000 0.000 0.959 343 R CA -2.052 54.050 56.100 0.003 0.000 0.864 343 R CB 1.461 31.765 30.300 0.007 0.000 1.159 343 R HN 0.207 nan 8.270 nan 0.000 0.446 344 P HA 0.024 nan 4.420 nan 0.000 0.264 344 P C 0.575 177.872 177.300 -0.005 0.000 1.193 344 P CA 0.604 63.703 63.100 -0.002 0.000 0.763 344 P CB 0.716 32.417 31.700 0.000 0.000 0.810 345 G N 1.892 110.687 108.800 -0.007 0.000 2.213 345 G HA2 -0.224 3.738 3.960 0.004 0.000 0.226 345 G HA3 -0.224 3.738 3.960 0.004 0.000 0.226 345 G C 0.093 174.984 174.900 -0.015 0.000 0.992 345 G CA -0.004 45.089 45.100 -0.011 0.000 0.632 345 G HN 0.712 nan 8.290 nan 0.000 0.511 346 V N -0.473 119.432 119.914 -0.014 0.000 2.763 346 V HA 0.552 4.674 4.120 0.004 0.000 0.306 346 V C 1.325 177.407 176.094 -0.021 0.000 1.059 346 V CA 1.128 63.416 62.300 -0.019 0.000 1.138 346 V CB 1.533 33.347 31.823 -0.015 0.000 0.940 346 V HN 0.493 nan 8.190 nan 0.000 0.489 347 Q N 1.745 121.528 119.800 -0.029 0.000 2.141 347 Q HA 0.014 4.356 4.340 0.004 0.000 0.194 347 Q C 0.732 176.716 176.000 -0.027 0.000 0.975 347 Q CA 0.750 56.537 55.803 -0.027 0.000 0.834 347 Q CB 0.227 28.945 28.738 -0.032 0.000 0.916 347 Q HN 0.949 nan 8.270 nan 0.000 0.484 348 D N 0.248 120.628 120.400 -0.034 0.000 2.639 348 D HA 0.234 4.877 4.640 0.004 0.000 0.233 348 D C 0.341 176.625 176.300 -0.027 0.000 1.161 348 D CA 0.086 54.068 54.000 -0.031 0.000 1.003 348 D CB 0.858 41.634 40.800 -0.040 0.000 1.034 348 D HN 0.389 nan 8.370 nan 0.000 0.514 349 A N 2.588 125.397 122.820 -0.018 0.000 1.940 349 A HA -0.101 4.221 4.320 0.004 0.000 0.219 349 A C 2.194 179.773 177.584 -0.009 0.000 1.176 349 A CA 1.744 53.774 52.037 -0.012 0.000 0.631 349 A CB -0.399 18.596 19.000 -0.007 0.000 0.814 349 A HN 0.520 nan 8.150 nan 0.000 0.446 350 A N -0.459 122.355 122.820 -0.010 0.000 1.883 350 A HA -0.085 4.237 4.320 0.004 0.000 0.217 350 A C 2.144 179.723 177.584 -0.009 0.000 1.186 350 A CA 1.840 53.872 52.037 -0.008 0.000 0.624 350 A CB -0.665 18.330 19.000 -0.009 0.000 0.822 350 A HN 0.706 nan 8.150 nan 0.000 0.444 351 L N 0.015 121.228 121.223 -0.016 0.000 2.046 351 L HA -0.098 4.244 4.340 0.004 0.000 0.208 351 L C 2.244 179.105 176.870 -0.015 0.000 1.077 351 L CA 1.697 56.526 54.840 -0.020 0.000 0.747 351 L CB -0.466 41.573 42.059 -0.033 0.000 0.896 351 L HN 0.455 nan 8.230 nan 0.000 0.432 352 I N -0.545 120.015 120.570 -0.016 0.000 2.226 352 I HA -0.304 3.869 4.170 0.004 0.000 0.245 352 I C 2.518 178.642 176.117 0.012 0.000 1.100 352 I CA 1.722 63.020 61.300 -0.003 0.000 1.374 352 I CB -0.420 37.578 38.000 -0.003 0.000 1.057 352 I HN 0.427 nan 8.210 nan 0.000 0.413 353 E N 1.263 121.468 120.200 0.008 0.000 2.110 353 E HA -0.228 4.124 4.350 0.004 0.000 0.193 353 E C 2.265 178.873 176.600 0.015 0.000 0.988 353 E CA 1.192 57.600 56.400 0.014 0.000 0.804 353 E CB 0.011 29.718 29.700 0.010 0.000 0.745 353 E HN 0.489 nan 8.360 nan 0.000 0.458 354 A N 0.987 123.812 122.820 0.009 0.000 1.902 354 A HA -0.149 4.173 4.320 0.004 0.000 0.217 354 A C 2.123 179.715 177.584 0.013 0.000 1.181 354 A CA 1.230 53.272 52.037 0.008 0.000 0.623 354 A CB -0.529 18.472 19.000 0.001 0.000 0.818 354 A HN 0.318 nan 8.150 nan 0.000 0.443 355 I N -0.864 119.715 120.570 0.015 0.000 2.252 355 I HA -0.275 3.898 4.170 0.004 0.000 0.245 355 I C 2.804 178.940 176.117 0.031 0.000 1.102 355 I CA 1.685 62.999 61.300 0.023 0.000 1.385 355 I CB -0.380 37.639 38.000 0.032 0.000 1.064 355 I HN 0.499 nan 8.210 nan 0.000 0.414 356 Q N 0.854 120.676 119.800 0.035 0.000 2.084 356 Q HA -0.244 4.098 4.340 0.004 0.000 0.202 356 Q C 1.683 177.708 176.000 0.041 0.000 0.978 356 Q CA 1.754 57.582 55.803 0.041 0.000 0.844 356 Q CB 0.068 28.831 28.738 0.042 0.000 0.898 356 Q HN 0.438 nan 8.270 nan 0.000 0.426 357 D N -0.038 120.382 120.400 0.033 0.000 2.144 357 D HA -0.177 4.465 4.640 0.004 0.000 0.199 357 D C 1.838 178.152 176.300 0.024 0.000 0.984 357 D CA 0.968 54.986 54.000 0.030 0.000 0.834 357 D CB -0.202 40.610 40.800 0.021 0.000 0.955 357 D HN 0.255 nan 8.370 nan 0.000 0.465 358 R N 0.344 120.857 120.500 0.020 0.000 2.096 358 R HA -0.061 4.281 4.340 0.004 0.000 0.235 358 R C 2.355 178.667 176.300 0.021 0.000 1.127 358 R CA 0.768 56.878 56.100 0.016 0.000 0.968 358 R CB -0.169 30.140 30.300 0.014 0.000 0.861 358 R HN 0.174 nan 8.270 nan 0.000 0.440 359 L N -0.251 120.989 121.223 0.028 0.000 2.072 359 L HA -0.080 4.262 4.340 0.004 0.000 0.205 359 L C 2.454 179.354 176.870 0.049 0.000 1.079 359 L CA 1.102 55.961 54.840 0.032 0.000 0.752 359 L CB -0.291 41.787 42.059 0.033 0.000 0.906 359 L HN 0.170 nan 8.230 nan 0.000 0.436 360 S N 0.049 115.787 115.700 0.063 0.000 2.368 360 S HA -0.124 4.348 4.470 0.004 0.000 0.225 360 S C 1.743 176.351 174.600 0.014 0.000 1.030 360 S CA 1.158 59.418 58.200 0.100 0.000 0.999 360 S CB -0.311 62.969 63.200 0.134 0.000 0.844 360 S HN 0.434 nan 8.310 nan 0.000 0.459 361 N N 1.170 119.865 118.700 -0.008 0.000 2.188 361 N HA -0.045 4.697 4.740 0.004 0.000 0.184 361 N C 1.737 177.236 175.510 -0.019 0.000 1.018 361 N CA 1.267 54.292 53.050 -0.042 0.000 0.858 361 N CB -0.776 37.698 38.487 -0.022 0.000 0.989 361 N HN 0.341 nan 8.380 nan 0.000 0.426 362 T N 1.806 116.369 114.554 0.016 0.000 2.708 362 T HA -0.090 4.263 4.350 0.004 0.000 0.266 362 T C 1.975 176.721 174.700 0.076 0.000 1.037 362 T CA 0.570 62.697 62.100 0.046 0.000 1.146 362 T CB -0.307 68.586 68.868 0.042 0.000 0.865 362 T HN 0.082 nan 8.240 nan 0.000 0.435 363 L N 1.216 122.477 121.223 0.063 0.000 2.017 363 L HA -0.074 4.268 4.340 0.004 0.000 0.208 363 L C 2.431 179.347 176.870 0.076 0.000 1.073 363 L CA 1.774 56.674 54.840 0.099 0.000 0.745 363 L CB -0.789 41.356 42.059 0.143 0.000 0.894 363 L HN 0.245 nan 8.230 nan 0.000 0.432 364 Q N -1.261 118.481 119.800 -0.097 0.000 2.084 364 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 364 Q C 1.977 177.932 176.000 -0.075 0.000 0.978 364 Q CA 2.241 57.894 55.803 -0.252 0.000 0.844 364 Q CB -0.273 28.171 28.738 -0.490 0.000 0.898 364 Q HN 0.566 nan 8.270 nan 0.000 0.426 365 T N 0.098 114.641 114.554 -0.019 0.000 2.777 365 T HA -0.186 4.167 4.350 0.004 0.000 0.266 365 T C 1.449 176.182 174.700 0.056 0.000 1.040 365 T CA 1.232 63.341 62.100 0.016 0.000 1.141 365 T CB -0.454 68.429 68.868 0.025 0.000 0.868 365 T HN 0.358 nan 8.240 nan 0.000 0.444 366 Y N 1.717 122.022 120.300 0.009 0.000 2.128 366 Y HA -0.119 4.433 4.550 0.004 0.000 0.284 366 Y C 2.022 177.953 175.900 0.052 0.000 1.154 366 Y CA 1.008 59.132 58.100 0.040 0.000 1.149 366 Y CB -0.506 37.986 38.460 0.053 0.000 0.976 366 Y HN 0.160 nan 8.280 nan 0.000 0.505 367 I N 0.004 120.696 120.570 0.203 0.000 2.226 367 I HA -0.338 3.834 4.170 0.004 0.000 0.245 367 I C 2.472 178.617 176.117 0.047 0.000 1.100 367 I CA 1.580 62.953 61.300 0.121 0.000 1.374 367 I CB -0.420 37.630 38.000 0.083 0.000 1.057 367 I HN 0.183 nan 8.210 nan 0.000 0.413 368 R N 0.228 120.749 120.500 0.034 0.000 2.115 368 R HA -0.146 4.196 4.340 0.004 0.000 0.230 368 R C 2.179 178.474 176.300 -0.007 0.000 1.111 368 R CA 1.752 57.878 56.100 0.043 0.000 0.976 368 R CB -0.301 30.025 30.300 0.044 0.000 0.870 368 R HN 0.591 nan 8.270 nan 0.000 0.445 369 C N -2.579 116.683 119.300 -0.064 0.000 3.228 369 C HA 0.426 4.889 4.460 0.004 0.000 0.290 369 C C 1.558 176.463 174.990 -0.141 0.000 1.301 369 C CA -0.702 58.266 59.018 -0.084 0.000 1.703 369 C CB 0.041 27.738 27.740 -0.071 0.000 2.141 369 C HN 0.238 nan 8.230 nan 0.000 0.656 370 R N -1.027 119.325 120.500 -0.247 0.000 2.521 370 R HA 0.191 4.533 4.340 0.004 0.000 0.289 370 R C -0.480 175.762 176.300 -0.097 0.000 0.936 370 R CA -0.116 55.811 56.100 -0.288 0.000 1.089 370 R CB 0.103 29.977 30.300 -0.709 0.000 1.348 370 R HN 0.573 nan 8.270 nan 0.000 0.536 371 H N 2.824 121.820 119.070 -0.124 0.000 2.597 371 H HA 0.246 4.804 4.556 0.004 0.000 0.303 371 H C -2.183 173.155 175.328 0.017 0.000 1.057 371 H CA -1.977 54.051 56.048 -0.032 0.000 1.261 371 H CB 1.144 30.836 29.762 -0.116 0.000 1.397 371 H HN -0.093 nan 8.280 nan 0.000 0.461 372 P HA 0.122 nan 4.420 nan 0.000 0.274 372 P C -2.730 174.647 177.300 0.128 0.000 1.231 372 P CA -1.464 61.668 63.100 0.052 0.000 0.790 372 P CB 1.017 32.719 31.700 0.003 0.000 0.951 373 P HA 0.171 nan 4.420 nan 0.000 0.274 373 P C -1.617 175.732 177.300 0.081 0.000 1.256 373 P CA -1.048 62.109 63.100 0.094 0.000 0.795 373 P CB -0.433 31.299 31.700 0.053 0.000 1.038 374 P HA 0.093 nan 4.420 nan 0.000 0.251 374 P C 1.013 178.365 177.300 0.087 0.000 1.223 374 P CA 0.472 63.614 63.100 0.069 0.000 0.796 374 P CB -0.129 31.599 31.700 0.048 0.000 1.068 375 G N 0.777 109.653 108.800 0.125 0.000 3.574 375 G HA2 0.262 4.224 3.960 0.004 0.000 0.262 375 G HA3 0.262 4.224 3.960 0.004 0.000 0.262 375 G C 0.318 175.263 174.900 0.075 0.000 1.231 375 G CA -0.038 45.132 45.100 0.117 0.000 1.608 375 G HN 0.447 nan 8.290 nan 0.000 0.628 376 S N -1.851 113.897 115.700 0.080 0.000 2.841 376 S HA 0.603 5.075 4.470 0.004 0.000 0.318 376 S C 0.541 175.192 174.600 0.085 0.000 1.127 376 S CA 0.036 58.249 58.200 0.023 0.000 0.883 376 S CB 1.904 65.203 63.200 0.166 0.000 1.271 376 S HN 0.458 nan 8.310 nan 0.000 0.567 377 H N 0.033 119.084 119.070 -0.033 0.000 1.470 377 H HA -0.255 4.303 4.556 0.004 0.000 0.090 377 H C 1.080 176.418 175.328 0.018 0.000 0.576 377 H CA 2.496 58.543 56.048 -0.001 0.000 1.899 377 H CB -1.666 28.100 29.762 0.007 0.000 2.255 377 H HN 0.525 nan 8.280 nan 0.000 0.961 378 L N 0.411 121.666 121.223 0.053 0.000 2.450 378 L HA -0.162 4.181 4.340 0.004 0.000 0.225 378 L C 2.573 179.420 176.870 -0.038 0.000 1.145 378 L CA 0.902 55.734 54.840 -0.013 0.000 0.801 378 L CB -0.453 41.626 42.059 0.033 0.000 0.924 378 L HN 0.396 nan 8.230 nan 0.000 0.447 379 L N -0.779 120.414 121.223 -0.050 0.000 2.042 379 L HA -0.272 4.071 4.340 0.004 0.000 0.210 379 L C 2.404 179.240 176.870 -0.057 0.000 1.076 379 L CA 1.824 56.607 54.840 -0.094 0.000 0.749 379 L CB -0.727 41.202 42.059 -0.217 0.000 0.893 379 L HN 0.200 nan 8.230 nan 0.000 0.432 380 Y N 0.292 120.506 120.300 -0.144 0.000 2.128 380 Y HA -0.247 4.305 4.550 0.004 0.000 0.284 380 Y C 2.408 178.254 175.900 -0.091 0.000 1.154 380 Y CA 1.888 59.919 58.100 -0.114 0.000 1.149 380 Y CB -0.720 37.663 38.460 -0.128 0.000 0.976 380 Y HN 0.259 nan 8.280 nan 0.000 0.505 381 A N 0.277 123.024 122.820 -0.122 0.000 1.902 381 A HA -0.210 4.112 4.320 0.004 0.000 0.217 381 A C 2.219 179.699 177.584 -0.173 0.000 1.181 381 A CA 2.006 53.942 52.037 -0.168 0.000 0.623 381 A CB -0.570 18.393 19.000 -0.063 0.000 0.818 381 A HN 0.541 nan 8.150 nan 0.000 0.443 382 K N -0.923 119.400 120.400 -0.127 0.000 2.097 382 K HA -0.049 4.273 4.320 0.004 0.000 0.206 382 K C 2.055 178.579 176.600 -0.126 0.000 1.049 382 K CA 1.616 57.840 56.287 -0.104 0.000 0.933 382 K CB -0.271 32.180 32.500 -0.082 0.000 0.717 382 K HN 0.517 nan 8.250 nan 0.000 0.442 383 M N 0.402 119.900 119.600 -0.170 0.000 2.132 383 M HA -0.115 4.367 4.480 0.004 0.000 0.263 383 M C 1.952 178.139 176.300 -0.189 0.000 1.065 383 M CA 1.114 56.316 55.300 -0.162 0.000 1.122 383 M CB -0.162 32.341 32.600 -0.161 0.000 1.365 383 M HN 0.057 nan 8.290 nan 0.000 0.411 384 I N 0.374 120.750 120.570 -0.324 0.000 2.361 384 I HA -0.243 3.929 4.170 0.004 0.000 0.251 384 I C 2.441 178.474 176.117 -0.139 0.000 1.133 384 I CA 1.511 62.641 61.300 -0.283 0.000 1.413 384 I CB -1.332 36.423 38.000 -0.408 0.000 1.073 384 I HN 0.359 nan 8.210 nan 0.000 0.424 385 Q N 1.498 121.229 119.800 -0.115 0.000 2.167 385 Q HA -0.170 4.172 4.340 0.004 0.000 0.202 385 Q C 2.005 178.010 176.000 0.009 0.000 0.970 385 Q CA 1.553 57.327 55.803 -0.049 0.000 0.855 385 Q CB -0.026 28.686 28.738 -0.043 0.000 0.911 385 Q HN 0.192 nan 8.270 nan 0.000 0.438 386 K N 0.109 120.524 120.400 0.025 0.000 2.147 386 K HA -0.047 4.276 4.320 0.004 0.000 0.205 386 K C 2.011 178.717 176.600 0.177 0.000 1.049 386 K CA 0.866 57.257 56.287 0.173 0.000 0.936 386 K CB -0.382 32.193 32.500 0.125 0.000 0.722 386 K HN 0.337 nan 8.250 nan 0.000 0.446 387 L N 0.349 121.603 121.223 0.051 0.000 2.141 387 L HA -0.129 4.214 4.340 0.004 0.000 0.209 387 L C 2.461 179.327 176.870 -0.008 0.000 1.094 387 L CA 1.093 55.940 54.840 0.012 0.000 0.763 387 L CB -0.572 41.473 42.059 -0.023 0.000 0.908 387 L HN 0.085 nan 8.230 nan 0.000 0.437 388 A N -0.154 122.663 122.820 -0.005 0.000 1.897 388 A HA -0.190 4.133 4.320 0.004 0.000 0.215 388 A C 1.873 179.449 177.584 -0.014 0.000 1.181 388 A CA 1.636 53.665 52.037 -0.012 0.000 0.620 388 A CB -0.391 18.602 19.000 -0.011 0.000 0.821 388 A HN 0.317 nan 8.150 nan 0.000 0.443 389 D N 0.260 120.670 120.400 0.017 0.000 2.144 389 D HA -0.124 4.518 4.640 0.004 0.000 0.199 389 D C 1.861 178.073 176.300 -0.145 0.000 0.984 389 D CA 0.947 54.950 54.000 0.004 0.000 0.834 389 D CB -0.364 40.539 40.800 0.171 0.000 0.955 389 D HN 0.447 nan 8.370 nan 0.000 0.465 390 L N 0.465 121.567 121.223 -0.201 0.000 2.131 390 L HA -0.130 4.212 4.340 0.004 0.000 0.210 390 L C 2.485 179.249 176.870 -0.177 0.000 1.092 390 L CA 0.791 55.444 54.840 -0.311 0.000 0.759 390 L CB -0.144 41.772 42.059 -0.240 0.000 0.903 390 L HN -0.066 nan 8.230 nan 0.000 0.435 391 R N -0.364 120.076 120.500 -0.101 0.000 2.081 391 R HA -0.082 4.261 4.340 0.004 0.000 0.235 391 R C 2.409 178.674 176.300 -0.059 0.000 1.131 391 R CA 1.372 57.434 56.100 -0.063 0.000 0.960 391 R CB -0.978 29.299 30.300 -0.037 0.000 0.856 391 R HN 0.303 nan 8.270 nan 0.000 0.436 392 S N 1.387 117.048 115.700 -0.064 0.000 2.368 392 S HA -0.017 4.455 4.470 0.004 0.000 0.224 392 S C 2.133 176.696 174.600 -0.063 0.000 1.029 392 S CA 0.830 59.000 58.200 -0.049 0.000 0.988 392 S CB -0.187 62.990 63.200 -0.038 0.000 0.838 392 S HN 0.185 nan 8.310 nan 0.000 0.462 393 L N 1.906 123.060 121.223 -0.115 0.000 2.083 393 L HA -0.129 4.214 4.340 0.004 0.000 0.209 393 L C 2.546 179.365 176.870 -0.084 0.000 1.083 393 L CA 0.894 55.656 54.840 -0.129 0.000 0.752 393 L CB -0.602 41.306 42.059 -0.253 0.000 0.899 393 L HN 0.309 nan 8.230 nan 0.000 0.433 394 N N 0.178 118.829 118.700 -0.083 0.000 2.058 394 N HA -0.208 4.535 4.740 0.004 0.000 0.191 394 N C 1.732 177.259 175.510 0.028 0.000 1.037 394 N CA 1.484 54.518 53.050 -0.026 0.000 0.848 394 N CB 0.035 38.504 38.487 -0.029 0.000 1.021 394 N HN 0.244 nan 8.380 nan 0.000 0.422 395 E N 0.674 120.877 120.200 0.004 0.000 2.058 395 E HA -0.204 4.149 4.350 0.004 0.000 0.194 395 E C 1.786 178.392 176.600 0.011 0.000 0.997 395 E CA 0.985 57.392 56.400 0.012 0.000 0.801 395 E CB -0.401 29.299 29.700 0.000 0.000 0.746 395 E HN 0.492 nan 8.360 nan 0.000 0.450 396 E N 0.630 120.831 120.200 0.002 0.000 2.077 396 E HA -0.194 4.158 4.350 0.004 0.000 0.193 396 E C 2.094 178.694 176.600 -0.001 0.000 0.989 396 E CA 1.284 57.684 56.400 -0.001 0.000 0.800 396 E CB -0.370 29.326 29.700 -0.007 0.000 0.746 396 E HN 0.396 nan 8.360 nan 0.000 0.452 397 H N -0.462 118.557 119.070 -0.084 0.000 2.353 397 H HA -0.072 4.486 4.556 0.004 0.000 0.300 397 H C 2.020 177.323 175.328 -0.042 0.000 1.090 397 H CA 1.741 57.720 56.048 -0.115 0.000 1.327 397 H CB -0.170 29.456 29.762 -0.227 0.000 1.383 397 H HN 0.268 nan 8.280 nan 0.000 0.508 398 S N 0.083 115.748 115.700 -0.058 0.000 2.368 398 S HA -0.120 4.353 4.470 0.004 0.000 0.225 398 S C 2.115 176.680 174.600 -0.057 0.000 1.030 398 S CA 1.413 59.587 58.200 -0.042 0.000 0.999 398 S CB -0.060 63.171 63.200 0.053 0.000 0.844 398 S HN 0.486 nan 8.310 nan 0.000 0.459 399 K N 0.408 120.779 120.400 -0.050 0.000 2.026 399 K HA -0.099 4.223 4.320 0.004 0.000 0.208 399 K C 2.552 179.093 176.600 -0.098 0.000 1.048 399 K CA 1.613 57.869 56.287 -0.052 0.000 0.929 399 K CB -0.230 32.255 32.500 -0.026 0.000 0.713 399 K HN 0.503 nan 8.250 nan 0.000 0.439 400 Q N -0.538 119.203 119.800 -0.099 0.000 2.172 400 Q HA -0.168 4.174 4.340 0.004 0.000 0.200 400 Q C 1.908 177.768 176.000 -0.233 0.000 0.964 400 Q CA 1.195 56.931 55.803 -0.110 0.000 0.855 400 Q CB -0.102 28.675 28.738 0.066 0.000 0.918 400 Q HN 0.367 nan 8.270 nan 0.000 0.444 401 Y N 1.476 121.539 120.300 -0.394 0.000 2.181 401 Y HA -0.239 4.313 4.550 0.004 0.000 0.288 401 Y C 2.424 178.108 175.900 -0.360 0.000 1.146 401 Y CA 1.683 59.530 58.100 -0.422 0.000 1.164 401 Y CB -0.051 38.113 38.460 -0.495 0.000 0.982 401 Y HN -0.084 nan 8.280 nan 0.000 0.515 402 R N -0.310 120.016 120.500 -0.289 0.000 2.096 402 R HA -0.252 4.091 4.340 0.004 0.000 0.240 402 R C 2.630 178.373 176.300 -0.929 0.000 1.139 402 R CA 1.961 57.761 56.100 -0.499 0.000 0.952 402 R CB -1.267 28.846 30.300 -0.311 0.000 0.854 402 R HN 0.614 nan 8.270 nan 0.000 0.436 403 C N 0.541 119.461 119.300 -0.634 0.000 2.413 403 C HA -0.107 4.355 4.460 0.004 0.000 0.276 403 C C 2.608 177.320 174.990 -0.463 0.000 1.236 403 C CA 0.940 59.650 59.018 -0.514 0.000 1.735 403 C CB -1.229 26.385 27.740 -0.211 0.000 2.031 403 C HN 0.678 nan 8.230 nan 0.000 0.474 404 L N 2.476 123.414 121.223 -0.474 0.000 2.042 404 L HA -0.095 4.247 4.340 0.004 0.000 0.210 404 L C 2.823 179.437 176.870 -0.427 0.000 1.076 404 L CA 2.983 57.564 54.840 -0.432 0.000 0.749 404 L CB -0.921 40.820 42.059 -0.530 0.000 0.893 404 L HN 0.637 nan 8.230 nan 0.000 0.432 405 S N -1.646 113.681 115.700 -0.622 0.000 2.469 405 S HA -0.164 4.309 4.470 0.004 0.000 0.238 405 S C 1.938 176.442 174.600 -0.159 0.000 0.998 405 S CA 1.003 58.925 58.200 -0.464 0.000 0.957 405 S CB -1.229 61.640 63.200 -0.551 0.000 0.764 405 S HN 0.556 nan 8.310 nan 0.000 0.514 406 F N 0.843 120.696 119.950 -0.161 0.000 2.558 406 F HA 0.192 4.721 4.527 0.004 0.000 0.298 406 F C 1.563 177.308 175.800 -0.091 0.000 1.119 406 F CA -0.298 57.640 58.000 -0.104 0.000 1.451 406 F CB -0.025 38.922 39.000 -0.088 0.000 1.091 406 F HN 0.271 nan 8.300 nan 0.000 0.563 407 Q N 2.269 122.104 119.800 0.059 0.000 2.286 407 Q HA 0.166 4.508 4.340 0.004 0.000 0.267 407 Q C -2.434 173.566 176.000 0.001 0.000 1.028 407 Q CA -2.067 53.743 55.803 0.011 0.000 0.901 407 Q CB 0.615 29.329 28.738 -0.040 0.000 1.183 407 Q HN -0.106 nan 8.270 nan 0.000 0.392 408 P HA -0.071 nan 4.420 nan 0.000 0.264 408 P C -0.718 176.578 177.300 -0.006 0.000 1.183 408 P CA 0.554 63.655 63.100 0.001 0.000 0.763 408 P CB 0.551 32.250 31.700 -0.001 0.000 0.807 409 E N -0.802 119.395 120.200 -0.004 0.000 3.628 409 E HA -0.258 4.094 4.350 0.004 0.000 0.309 409 E C 1.073 177.666 176.600 -0.013 0.000 0.839 409 E CA 0.679 57.076 56.400 -0.006 0.000 1.123 409 E CB -2.225 27.473 29.700 -0.004 0.000 1.568 409 E HN 0.591 nan 8.360 nan 0.000 0.440 410 C N 1.154 120.439 119.300 -0.026 0.000 2.425 410 C HA -0.143 4.319 4.460 0.004 0.000 0.277 410 C C 3.049 178.020 174.990 -0.031 0.000 1.280 410 C CA 1.734 60.724 59.018 -0.047 0.000 1.744 410 C CB -1.118 26.566 27.740 -0.093 0.000 1.989 410 C HN 0.710 nan 8.230 nan 0.000 0.491 411 S N 0.938 116.629 115.700 -0.016 0.000 2.374 411 S HA -0.262 4.211 4.470 0.004 0.000 0.227 411 S C 1.777 176.385 174.600 0.012 0.000 1.037 411 S CA 2.195 60.399 58.200 0.007 0.000 1.024 411 S CB -0.756 62.453 63.200 0.015 0.000 0.861 411 S HN 0.711 nan 8.310 nan 0.000 0.456 412 M N 0.958 120.562 119.600 0.007 0.000 2.374 412 M HA 0.037 4.519 4.480 0.004 0.000 0.264 412 M C 1.915 178.221 176.300 0.009 0.000 1.067 412 M CA 1.204 56.509 55.300 0.009 0.000 1.103 412 M CB -0.390 32.215 32.600 0.009 0.000 1.402 412 M HN 0.323 nan 8.290 nan 0.000 0.444 413 K N 0.020 120.422 120.400 0.003 0.000 2.426 413 K HA 0.200 4.522 4.320 0.004 0.000 0.193 413 K C 0.738 177.340 176.600 0.004 0.000 1.028 413 K CA 0.190 56.478 56.287 0.002 0.000 1.047 413 K CB 0.343 32.839 32.500 -0.007 0.000 0.821 413 K HN 0.290 nan 8.250 nan 0.000 0.513 414 L N -0.361 120.872 121.223 0.015 0.000 2.935 414 L HA 0.348 4.690 4.340 0.004 0.000 0.214 414 L C 0.639 177.522 176.870 0.021 0.000 1.574 414 L CA -0.794 54.067 54.840 0.035 0.000 1.628 414 L CB 0.896 43.008 42.059 0.088 0.000 2.455 414 L HN -0.010 nan 8.230 nan 0.000 0.578 415 T N -4.936 109.638 114.554 0.032 0.000 2.883 415 T HA 0.380 4.733 4.350 0.004 0.000 0.301 415 T C -2.501 172.211 174.700 0.020 0.000 1.158 415 T CA -1.593 60.513 62.100 0.011 0.000 1.007 415 T CB 1.829 70.686 68.868 -0.018 0.000 1.186 415 T HN 0.107 nan 8.240 nan 0.000 0.499 416 P HA -0.058 nan 4.420 nan 0.000 0.216 416 P C 1.679 178.971 177.300 -0.014 0.000 1.153 416 P CA 0.421 63.523 63.100 0.003 0.000 0.858 416 P CB 0.027 31.725 31.700 -0.002 0.000 0.789 417 L N -0.685 120.519 121.223 -0.032 0.000 2.046 417 L HA -0.122 4.220 4.340 0.004 0.000 0.208 417 L C 2.170 178.981 176.870 -0.098 0.000 1.077 417 L CA 1.826 56.624 54.840 -0.069 0.000 0.747 417 L CB -1.163 40.851 42.059 -0.074 0.000 0.896 417 L HN -0.187 nan 8.230 nan 0.000 0.432 418 V N -0.387 119.506 119.914 -0.035 0.000 2.295 418 V HA -0.305 3.817 4.120 0.004 0.000 0.246 418 V C 2.586 178.712 176.094 0.055 0.000 1.049 418 V CA 1.978 64.299 62.300 0.035 0.000 1.024 418 V CB -0.524 31.399 31.823 0.167 0.000 0.648 418 V HN 0.433 nan 8.190 nan 0.000 0.447 419 L N -0.215 121.063 121.223 0.092 0.000 2.042 419 L HA -0.229 4.113 4.340 0.004 0.000 0.210 419 L C 2.625 179.517 176.870 0.036 0.000 1.076 419 L CA 2.080 57.001 54.840 0.135 0.000 0.749 419 L CB -0.525 41.596 42.059 0.103 0.000 0.893 419 L HN 0.452 nan 8.230 nan 0.000 0.432 420 E N 0.061 120.235 120.200 -0.042 0.000 2.046 420 E HA -0.169 4.184 4.350 0.004 0.000 0.190 420 E C 2.249 178.744 176.600 -0.175 0.000 0.982 420 E CA 1.364 57.716 56.400 -0.080 0.000 0.800 420 E CB 0.153 29.805 29.700 -0.080 0.000 0.756 420 E HN 0.251 nan 8.360 nan 0.000 0.449 421 V N 0.403 120.119 119.914 -0.329 0.000 2.332 421 V HA -0.239 3.883 4.120 0.004 0.000 0.248 421 V C 1.896 177.589 176.094 -0.668 0.000 1.055 421 V CA 1.831 63.785 62.300 -0.576 0.000 1.038 421 V CB -0.516 30.762 31.823 -0.908 0.000 0.651 421 V HN 0.291 nan 8.190 nan 0.000 0.450 422 F N -0.084 119.686 119.950 -0.299 0.000 2.721 422 F HA 0.418 4.947 4.527 0.003 0.000 0.301 422 F C 1.683 177.281 175.800 -0.337 0.000 1.096 422 F CA 0.140 57.825 58.000 -0.525 0.000 1.308 422 F CB -0.268 37.973 39.000 -1.266 0.000 1.086 422 F HN 0.184 nan 8.300 nan 0.000 0.587 423 G N 0.000 108.807 108.800 0.011 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 423 G CA 0.000 45.191 45.100 0.151 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925