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 1xzx_1_X DATA FIRST_RESID 200 DATA SEQUENCE HMEELQKSIG HKPEPTDEEW ELIKTVTEAH VATNAQGSHW KQKRKFLPED DATA SEQUENCE IGXXXXXXXX XXXXVDLEAF SHFTKIITPA ITRVVDFAKK LPMFCELPCE DATA SEQUENCE DQIILLKGCC MEIMSLRAAV RYDPESETLT LNGEMAVTRG QLKNGGLGVV DATA SEQUENCE SDAIFDLGMS LSSFNLDDTE VALLQAVLLM SSDRPGLACV ERIEKYQDSF DATA SEQUENCE LLAFEHYINY RKHHVTHFWP KLLMKVTDLR MIGACHASRF LHMKVECPTE DATA SEQUENCE LFPPLFLEVF E 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 200 H HA 0.000 nan 4.556 nan 0.000 0.296 200 H C 0.000 175.332 175.328 0.006 0.000 0.993 200 H CA 0.000 56.052 56.048 0.007 0.000 1.023 200 H CB 0.000 29.770 29.762 0.013 0.000 1.292 201 M N -0.015 119.593 119.600 0.014 0.000 2.758 201 M HA -0.014 4.466 4.480 0.000 0.000 0.223 201 M C 0.803 177.113 176.300 0.018 0.000 0.490 201 M CA 2.250 57.558 55.300 0.013 0.000 0.713 201 M CB -3.325 29.279 32.600 0.007 0.000 2.624 201 M HN 1.767 nan 8.290 nan 0.000 0.718 202 E N 1.170 121.388 120.200 0.031 0.000 2.035 202 E HA 0.008 4.358 4.350 0.000 0.000 0.204 202 E C 2.135 178.755 176.600 0.033 0.000 1.025 202 E CA 3.759 60.186 56.400 0.045 0.000 0.835 202 E CB -0.085 29.652 29.700 0.061 0.000 0.764 202 E HN 1.477 nan 8.360 nan 0.000 0.457 203 E N 0.066 120.283 120.200 0.029 0.000 2.171 203 E HA -0.201 4.149 4.350 0.000 0.000 0.197 203 E C 2.017 178.629 176.600 0.020 0.000 0.997 203 E CA 1.638 58.054 56.400 0.026 0.000 0.810 203 E CB -0.882 28.833 29.700 0.025 0.000 0.738 203 E HN 0.254 nan 8.360 nan 0.000 0.467 204 L N -0.125 121.108 121.223 0.016 0.000 2.202 204 L HA 0.066 4.406 4.340 0.000 0.000 0.205 204 L C 2.599 179.474 176.870 0.008 0.000 1.083 204 L CA 1.738 56.585 54.840 0.011 0.000 0.790 204 L CB -0.087 41.978 42.059 0.009 0.000 0.942 204 L HN 0.380 nan 8.230 nan 0.000 0.452 205 Q N -0.135 119.668 119.800 0.005 0.000 2.077 205 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 205 Q C 2.370 178.371 176.000 0.002 0.000 0.989 205 Q CA 2.933 58.735 55.803 -0.002 0.000 0.853 205 Q CB -0.286 28.445 28.738 -0.011 0.000 0.907 205 Q HN 0.606 nan 8.270 nan 0.000 0.418 206 K N 0.314 120.719 120.400 0.009 0.000 2.009 206 K HA -0.159 4.161 4.320 0.000 0.000 0.210 206 K C 2.010 178.617 176.600 0.012 0.000 1.049 206 K CA 1.868 58.163 56.287 0.012 0.000 0.929 206 K CB -1.320 31.193 32.500 0.022 0.000 0.714 206 K HN 0.133 nan 8.250 nan 0.000 0.440 207 S N 0.038 115.747 115.700 0.015 0.000 2.419 207 S HA 0.006 4.476 4.470 0.000 0.000 0.233 207 S C 1.781 176.388 174.600 0.012 0.000 1.016 207 S CA 1.151 59.360 58.200 0.015 0.000 0.974 207 S CB -0.402 62.807 63.200 0.015 0.000 0.786 207 S HN 0.483 nan 8.310 nan 0.000 0.492 208 I N 0.484 121.059 120.570 0.008 0.000 3.564 208 I HA 0.100 4.270 4.170 0.000 0.000 0.294 208 I C 1.672 177.791 176.117 0.005 0.000 1.289 208 I CA 0.472 61.776 61.300 0.006 0.000 1.325 208 I CB -0.247 37.755 38.000 0.003 0.000 1.039 208 I HN 0.411 nan 8.210 nan 0.000 0.474 209 G N 0.237 109.039 108.800 0.005 0.000 2.162 209 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 209 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 209 G C 0.301 175.198 174.900 -0.004 0.000 0.976 209 G CA 0.377 45.478 45.100 0.001 0.000 0.655 209 G HN 0.668 nan 8.290 nan 0.000 0.533 210 H N 0.007 119.074 119.070 -0.006 0.000 2.551 210 H HA 0.801 5.357 4.556 0.000 0.000 0.358 210 H C 0.308 175.626 175.328 -0.017 0.000 1.151 210 H CA 0.439 56.480 56.048 -0.012 0.000 1.374 210 H CB 0.688 30.442 29.762 -0.013 0.000 1.473 210 H HN 0.160 nan 8.280 nan 0.000 0.574 211 K N 3.724 124.110 120.400 -0.023 0.000 2.478 211 K HA 0.279 4.599 4.320 0.000 0.000 0.236 211 K C -2.834 173.741 176.600 -0.042 0.000 1.021 211 K CA -2.459 53.812 56.287 -0.027 0.000 1.010 211 K CB 1.116 33.599 32.500 -0.029 0.000 1.331 211 K HN 0.569 nan 8.250 nan 0.000 0.470 212 P HA 0.052 nan 4.420 nan 0.000 0.267 212 P C -0.150 177.013 177.300 -0.228 0.000 1.205 212 P CA 0.132 63.119 63.100 -0.189 0.000 0.765 212 P CB 0.831 32.339 31.700 -0.321 0.000 0.828 213 E N 4.314 124.417 120.200 -0.163 0.000 2.322 213 E HA 0.303 4.653 4.350 0.000 0.000 0.257 213 E C -2.268 174.191 176.600 -0.235 0.000 1.155 213 E CA -2.114 54.235 56.400 -0.086 0.000 0.936 213 E CB -0.392 29.376 29.700 0.113 0.000 1.130 213 E HN 0.325 nan 8.360 nan 0.000 0.465 214 P HA -0.030 nan 4.420 nan 0.000 0.271 214 P C -0.322 176.877 177.300 -0.168 0.000 1.226 214 P CA 0.169 63.018 63.100 -0.418 0.000 0.765 214 P CB 0.335 31.218 31.700 -1.361 0.000 0.835 215 T N -0.326 114.171 114.554 -0.095 0.000 2.791 215 T HA -0.010 4.340 4.350 0.000 0.000 0.323 215 T C 0.975 175.742 174.700 0.112 0.000 1.082 215 T CA -0.100 62.012 62.100 0.019 0.000 1.084 215 T CB 0.368 69.244 68.868 0.013 0.000 0.992 215 T HN 0.288 nan 8.240 nan 0.000 0.547 216 D N 1.338 121.826 120.400 0.147 0.000 2.117 216 D HA -0.054 4.587 4.640 0.000 0.000 0.197 216 D C 2.571 178.957 176.300 0.142 0.000 0.987 216 D CA 1.865 55.978 54.000 0.189 0.000 0.829 216 D CB -0.672 40.191 40.800 0.105 0.000 0.961 216 D HN 0.929 nan 8.370 nan 0.000 0.460 217 E N 1.405 121.649 120.200 0.073 0.000 2.106 217 E HA -0.206 4.145 4.350 0.000 0.000 0.192 217 E C 1.896 178.508 176.600 0.020 0.000 0.984 217 E CA 1.295 57.719 56.400 0.039 0.000 0.806 217 E CB -0.824 28.885 29.700 0.015 0.000 0.750 217 E HN 0.460 nan 8.360 nan 0.000 0.458 218 E N -1.008 119.188 120.200 -0.006 0.000 2.110 218 E HA -0.149 4.201 4.350 0.000 0.000 0.193 218 E C 1.964 178.509 176.600 -0.092 0.000 0.988 218 E CA 1.121 57.472 56.400 -0.082 0.000 0.804 218 E CB -0.270 29.359 29.700 -0.118 0.000 0.745 218 E HN 0.786 nan 8.360 nan 0.000 0.458 219 W N 1.405 122.705 121.300 -0.000 0.000 2.374 219 W HA -0.130 4.530 4.660 0.000 0.000 0.288 219 W C 2.259 178.765 176.519 -0.022 0.000 1.218 219 W CA 0.619 57.953 57.345 -0.019 0.000 1.245 219 W CB 0.073 29.512 29.460 -0.036 0.000 1.126 219 W HN 0.132 nan 8.180 nan 0.000 0.545 220 E N 0.019 120.336 120.200 0.195 0.000 2.028 220 E HA -0.243 4.107 4.350 0.000 0.000 0.191 220 E C 2.105 178.739 176.600 0.057 0.000 0.988 220 E CA 1.243 57.704 56.400 0.102 0.000 0.799 220 E CB -0.442 29.294 29.700 0.059 0.000 0.755 220 E HN 0.089 nan 8.360 nan 0.000 0.447 221 L N 1.216 122.450 121.223 0.018 0.000 2.081 221 L HA -0.208 4.132 4.340 0.000 0.000 0.212 221 L C 2.026 178.919 176.870 0.037 0.000 1.080 221 L CA 1.548 56.382 54.840 -0.009 0.000 0.754 221 L CB -0.325 41.683 42.059 -0.085 0.000 0.893 221 L HN 0.176 nan 8.230 nan 0.000 0.433 222 I N -0.725 119.856 120.570 0.018 0.000 2.286 222 I HA -0.256 3.915 4.170 0.000 0.000 0.245 222 I C 2.786 178.925 176.117 0.038 0.000 1.104 222 I CA 1.378 62.669 61.300 -0.015 0.000 1.397 222 I CB -0.619 37.325 38.000 -0.093 0.000 1.072 222 I HN 0.275 nan 8.210 nan 0.000 0.417 223 K N 0.477 120.933 120.400 0.093 0.000 2.026 223 K HA -0.164 4.156 4.320 0.000 0.000 0.208 223 K C 2.048 178.677 176.600 0.049 0.000 1.048 223 K CA 2.221 58.557 56.287 0.081 0.000 0.929 223 K CB -1.758 30.793 32.500 0.086 0.000 0.713 223 K HN 0.308 nan 8.250 nan 0.000 0.439 224 T N 0.882 115.461 114.554 0.041 0.000 2.635 224 T HA -0.152 4.198 4.350 0.000 0.000 0.267 224 T C 2.142 176.856 174.700 0.023 0.000 1.040 224 T CA 1.838 63.952 62.100 0.023 0.000 1.156 224 T CB -0.392 68.486 68.868 0.016 0.000 0.863 224 T HN 0.233 nan 8.240 nan 0.000 0.430 225 V N 1.371 121.316 119.914 0.052 0.000 2.358 225 V HA -0.165 3.955 4.120 0.000 0.000 0.246 225 V C 2.779 178.941 176.094 0.113 0.000 1.047 225 V CA 1.962 64.301 62.300 0.064 0.000 1.035 225 V CB -1.308 30.559 31.823 0.074 0.000 0.658 225 V HN 0.515 nan 8.190 nan 0.000 0.452 226 T N 0.211 114.801 114.554 0.060 0.000 2.684 226 T HA -0.215 4.136 4.350 0.000 0.000 0.267 226 T C 2.222 176.966 174.700 0.074 0.000 1.036 226 T CA 2.178 64.317 62.100 0.065 0.000 1.148 226 T CB -0.416 68.468 68.868 0.026 0.000 0.863 226 T HN 0.765 nan 8.240 nan 0.000 0.436 227 E N 1.138 121.368 120.200 0.049 0.000 2.106 227 E HA 0.129 4.479 4.350 0.000 0.000 0.192 227 E C 2.373 179.000 176.600 0.045 0.000 0.984 227 E CA 1.384 57.802 56.400 0.030 0.000 0.806 227 E CB -1.125 28.586 29.700 0.018 0.000 0.750 227 E HN 0.612 nan 8.360 nan 0.000 0.458 228 A N 0.527 123.386 122.820 0.065 0.000 1.917 228 A HA -0.220 4.100 4.320 0.000 0.000 0.219 228 A C 2.308 180.067 177.584 0.292 0.000 1.182 228 A CA 2.364 54.454 52.037 0.089 0.000 0.633 228 A CB -0.717 18.232 19.000 -0.085 0.000 0.819 228 A HN 0.762 nan 8.150 nan 0.000 0.448 229 H N -0.612 118.600 119.070 0.238 0.000 2.343 229 H HA 0.022 4.578 4.556 0.000 0.000 0.303 229 H C 1.792 177.145 175.328 0.041 0.000 1.068 229 H CA 1.794 57.928 56.048 0.143 0.000 1.359 229 H CB -0.560 29.188 29.762 -0.023 0.000 1.402 229 H HN 0.075 nan 8.280 nan 0.000 0.515 230 V N 1.161 120.964 119.914 -0.186 0.000 2.407 230 V HA -0.230 3.890 4.120 0.000 0.000 0.248 230 V C 2.774 178.789 176.094 -0.132 0.000 1.055 230 V CA 1.633 63.773 62.300 -0.266 0.000 1.049 230 V CB -1.329 30.411 31.823 -0.139 0.000 0.662 230 V HN 0.696 nan 8.190 nan 0.000 0.455 231 A N 0.515 123.309 122.820 -0.044 0.000 1.933 231 A HA -0.190 4.131 4.320 0.000 0.000 0.218 231 A C 2.219 179.801 177.584 -0.004 0.000 1.175 231 A CA 2.284 54.314 52.037 -0.013 0.000 0.628 231 A CB -0.655 18.351 19.000 0.011 0.000 0.814 231 A HN 0.635 nan 8.150 nan 0.000 0.444 232 T N -3.448 111.119 114.554 0.021 0.000 3.176 232 T HA 0.196 4.546 4.350 0.000 0.000 0.263 232 T C 0.191 174.896 174.700 0.008 0.000 1.021 232 T CA -0.053 62.070 62.100 0.038 0.000 0.905 232 T CB -0.402 68.528 68.868 0.104 0.000 1.057 232 T HN 0.196 nan 8.240 nan 0.000 0.558 233 N N 2.545 121.211 118.700 -0.057 0.000 2.767 233 N HA 0.514 5.254 4.740 0.000 0.000 0.238 233 N C 0.090 175.562 175.510 -0.063 0.000 1.083 233 N CA -0.376 52.623 53.050 -0.084 0.000 0.964 233 N CB 0.273 38.606 38.487 -0.257 0.000 1.252 233 N HN 0.522 nan 8.380 nan 0.000 0.512 234 A N 2.863 125.661 122.820 -0.037 0.000 2.570 234 A HA -0.128 4.192 4.320 0.000 0.000 0.274 234 A C 0.781 178.373 177.584 0.014 0.000 0.943 234 A CA 0.690 52.719 52.037 -0.014 0.000 0.983 234 A CB -0.166 18.822 19.000 -0.020 0.000 0.802 234 A HN 0.799 nan 8.150 nan 0.000 0.456 235 Q N 0.421 120.246 119.800 0.042 0.000 2.452 235 Q HA -0.315 4.026 4.340 0.000 0.000 0.248 235 Q C 1.213 177.270 176.000 0.096 0.000 0.874 235 Q CA 2.027 57.886 55.803 0.093 0.000 1.208 235 Q CB -2.589 26.230 28.738 0.135 0.000 1.569 235 Q HN 2.626 nan 8.270 nan 0.000 0.579 236 G N 1.122 109.935 108.800 0.023 0.000 2.698 236 G HA2 -0.496 3.464 3.960 0.000 0.000 0.346 236 G HA3 -0.496 3.464 3.960 0.000 0.000 0.346 236 G C 0.800 175.723 174.900 0.039 0.000 1.287 236 G CA 2.698 47.776 45.100 -0.036 0.000 0.990 236 G HN 1.100 nan 8.290 nan 0.000 0.545 237 S N -0.875 114.740 115.700 -0.141 0.000 2.548 237 S HA 0.149 4.619 4.470 0.000 0.000 0.215 237 S C 1.367 175.886 174.600 -0.134 0.000 0.976 237 S CA 1.042 59.194 58.200 -0.079 0.000 0.908 237 S CB -0.024 63.064 63.200 -0.187 0.000 0.781 237 S HN 0.694 nan 8.310 nan 0.000 0.519 238 H N 1.251 120.354 119.070 0.054 0.000 2.555 238 H HA 0.132 4.688 4.556 0.000 0.000 0.283 238 H C 1.460 176.765 175.328 -0.039 0.000 1.037 238 H CA 0.136 56.170 56.048 -0.023 0.000 1.169 238 H CB -0.590 29.169 29.762 -0.004 0.000 1.375 238 H HN 0.775 nan 8.280 nan 0.000 0.582 239 W N 1.441 122.752 121.300 0.018 0.000 2.418 239 W HA -0.001 4.659 4.660 0.000 0.000 0.292 239 W C 1.033 177.536 176.519 -0.027 0.000 1.213 239 W CA 0.083 57.419 57.345 -0.014 0.000 1.283 239 W CB -0.416 29.018 29.460 -0.043 0.000 1.119 239 W HN -0.074 nan 8.180 nan 0.000 0.542 240 K N 1.040 120.797 120.400 -1.071 0.000 2.281 240 K HA -0.176 4.144 4.320 0.000 0.000 0.203 240 K C 1.847 178.244 176.600 -0.339 0.000 1.046 240 K CA 1.849 57.603 56.287 -0.888 0.000 0.938 240 K CB 0.018 31.967 32.500 -0.919 0.000 0.737 240 K HN 0.359 nan 8.250 nan 0.000 0.458 241 Q N -0.358 119.312 119.800 -0.218 0.000 2.390 241 Q HA 0.041 4.382 4.340 0.000 0.000 0.216 241 Q C 1.780 177.751 176.000 -0.047 0.000 0.916 241 Q CA 0.970 56.715 55.803 -0.096 0.000 0.911 241 Q CB -0.037 28.658 28.738 -0.071 0.000 1.035 241 Q HN 0.164 nan 8.270 nan 0.000 0.541 242 K N 2.233 122.618 120.400 -0.024 0.000 2.668 242 K HA 0.039 4.359 4.320 0.000 0.000 0.204 242 K C 0.312 176.915 176.600 0.005 0.000 1.016 242 K CA 0.222 56.515 56.287 0.010 0.000 1.131 242 K CB -0.994 31.536 32.500 0.050 0.000 0.891 242 K HN 0.350 nan 8.250 nan 0.000 0.499 243 R N 0.136 120.612 120.500 -0.040 0.000 2.393 243 R HA 0.282 4.622 4.340 0.000 0.000 0.315 243 R C -0.621 175.576 176.300 -0.172 0.000 0.952 243 R CA -0.751 55.291 56.100 -0.096 0.000 0.842 243 R CB 0.998 31.227 30.300 -0.119 0.000 1.163 243 R HN 0.181 nan 8.270 nan 0.000 0.450 244 K N 4.487 124.822 120.400 -0.108 0.000 2.285 244 K HA 0.140 4.461 4.320 0.000 0.000 0.286 244 K C -1.285 175.263 176.600 -0.087 0.000 1.072 244 K CA -0.422 55.839 56.287 -0.042 0.000 0.913 244 K CB 0.479 32.992 32.500 0.023 0.000 1.067 244 K HN 0.387 nan 8.250 nan 0.000 0.479 245 F N 3.839 123.816 119.950 0.046 0.000 2.543 245 F HA 0.088 4.615 4.527 0.000 0.000 0.375 245 F C 0.533 176.353 175.800 0.034 0.000 1.075 245 F CA -0.576 57.453 58.000 0.048 0.000 1.225 245 F CB 0.436 39.459 39.000 0.039 0.000 1.099 245 F HN 0.478 nan 8.300 nan 0.000 0.561 246 L N 7.331 128.671 121.223 0.196 0.000 2.367 246 L HA 0.357 4.697 4.340 0.000 0.000 0.275 246 L C -2.189 174.732 176.870 0.085 0.000 1.129 246 L CA -1.686 53.207 54.840 0.088 0.000 0.839 246 L CB 0.099 42.193 42.059 0.057 0.000 1.133 246 L HN 0.311 nan 8.230 nan 0.000 0.453 247 P HA -0.047 nan 4.420 nan 0.000 0.262 247 P C 0.377 177.687 177.300 0.016 0.000 1.182 247 P CA 0.074 63.188 63.100 0.022 0.000 0.761 247 P CB 0.454 32.152 31.700 -0.004 0.000 0.795 248 E N 3.843 124.057 120.200 0.023 0.000 2.197 248 E HA -0.315 4.035 4.350 0.000 0.000 0.205 248 E C 0.724 177.328 176.600 0.007 0.000 1.029 248 E CA 2.617 59.027 56.400 0.017 0.000 0.828 248 E CB -0.293 29.410 29.700 0.005 0.000 0.737 248 E HN 0.668 nan 8.360 nan 0.000 0.464 249 D N -0.290 120.109 120.400 -0.002 0.000 2.234 249 D HA -0.044 4.597 4.640 0.000 0.000 0.205 249 D C 0.988 177.278 176.300 -0.016 0.000 0.962 249 D CA 0.345 54.341 54.000 -0.006 0.000 0.855 249 D CB -0.275 40.523 40.800 -0.004 0.000 0.951 249 D HN 0.199 nan 8.370 nan 0.000 0.500 250 I N 1.493 122.040 120.570 -0.039 0.000 2.406 250 I HA 0.330 4.500 4.170 0.000 0.000 0.293 250 I C 0.940 177.041 176.117 -0.027 0.000 1.101 250 I CA -0.355 60.905 61.300 -0.067 0.000 1.334 250 I CB 0.613 38.506 38.000 -0.178 0.000 1.421 250 I HN 0.114 nan 8.210 nan 0.000 0.513 265 D N 3.735 124.152 120.400 0.029 0.000 2.426 265 D HA 0.038 4.678 4.640 0.000 0.000 0.261 265 D C 0.927 177.262 176.300 0.057 0.000 1.245 265 D CA 0.337 54.358 54.000 0.035 0.000 0.917 265 D CB 1.348 42.170 40.800 0.037 0.000 1.123 265 D HN 0.544 nan 8.370 nan 0.000 0.508 266 L N 3.885 125.135 121.223 0.045 0.000 2.217 266 L HA -0.157 4.184 4.340 0.000 0.000 0.211 266 L C 2.292 179.225 176.870 0.105 0.000 1.107 266 L CA 1.230 56.118 54.840 0.080 0.000 0.783 266 L CB 0.041 42.127 42.059 0.044 0.000 0.919 266 L HN 0.554 nan 8.230 nan 0.000 0.442 267 E N -0.957 119.280 120.200 0.060 0.000 2.122 267 E HA -0.088 4.262 4.350 0.000 0.000 0.190 267 E C 2.127 178.777 176.600 0.084 0.000 0.977 267 E CA 0.796 57.242 56.400 0.077 0.000 0.820 267 E CB -0.454 29.301 29.700 0.092 0.000 0.770 267 E HN 0.322 nan 8.360 nan 0.000 0.462 268 A N 1.578 124.351 122.820 -0.078 0.000 1.884 268 A HA -0.241 4.080 4.320 0.000 0.000 0.219 268 A C 2.131 179.323 177.584 -0.654 0.000 1.197 268 A CA 1.785 53.574 52.037 -0.413 0.000 0.637 268 A CB -1.188 17.679 19.000 -0.222 0.000 0.827 268 A HN 0.451 nan 8.150 nan 0.000 0.450 269 F N 0.878 120.639 119.950 -0.316 0.000 2.154 269 F HA -0.181 4.346 4.527 0.000 0.000 0.301 269 F C 2.712 178.384 175.800 -0.213 0.000 1.087 269 F CA 1.907 59.801 58.000 -0.177 0.000 1.274 269 F CB -0.398 38.564 39.000 -0.064 0.000 1.009 269 F HN 0.252 nan 8.300 nan 0.000 0.485 270 S N -0.982 114.582 115.700 -0.227 0.000 2.357 270 S HA -0.192 4.278 4.470 0.000 0.000 0.221 270 S C 1.921 176.312 174.600 -0.348 0.000 1.031 270 S CA 1.408 59.442 58.200 -0.276 0.000 0.982 270 S CB -0.639 62.483 63.200 -0.130 0.000 0.853 270 S HN 0.610 nan 8.310 nan 0.000 0.458 271 H N 0.187 119.043 119.070 -0.355 0.000 2.353 271 H HA -0.061 4.495 4.556 0.000 0.000 0.298 271 H C 1.696 176.894 175.328 -0.216 0.000 1.103 271 H CA 2.520 58.390 56.048 -0.297 0.000 1.293 271 H CB -0.445 29.115 29.762 -0.337 0.000 1.372 271 H HN 0.539 nan 8.280 nan 0.000 0.501 272 F N -0.526 119.354 119.950 -0.116 0.000 2.293 272 F HA -0.102 4.425 4.527 0.000 0.000 0.297 272 F C 2.547 178.128 175.800 -0.365 0.000 1.089 272 F CA 0.836 58.713 58.000 -0.205 0.000 1.377 272 F CB -0.211 38.669 39.000 -0.200 0.000 1.051 272 F HN 0.216 nan 8.300 nan 0.000 0.511 273 T N -1.836 112.479 114.554 -0.398 0.000 3.055 273 T HA 0.012 4.362 4.350 0.000 0.000 0.265 273 T C 1.959 176.486 174.700 -0.288 0.000 1.111 273 T CA 1.075 62.867 62.100 -0.513 0.000 1.118 273 T CB -0.432 67.972 68.868 -0.774 0.000 0.909 273 T HN 0.286 nan 8.240 nan 0.000 0.501 274 K N 2.424 122.697 120.400 -0.211 0.000 2.057 274 K HA 0.252 4.572 4.320 0.000 0.000 0.206 274 K C 2.249 178.796 176.600 -0.090 0.000 1.050 274 K CA 1.399 57.603 56.287 -0.137 0.000 0.935 274 K CB -1.125 31.290 32.500 -0.142 0.000 0.715 274 K HN 0.877 nan 8.250 nan 0.000 0.439 275 I N -3.107 117.423 120.570 -0.068 0.000 3.578 275 I HA 0.255 4.425 4.170 0.000 0.000 0.295 275 I C 2.164 178.241 176.117 -0.067 0.000 1.280 275 I CA 0.319 61.594 61.300 -0.043 0.000 1.347 275 I CB 0.078 38.076 38.000 -0.004 0.000 1.051 275 I HN 0.162 nan 8.210 nan 0.000 0.460 276 I N 1.696 122.192 120.570 -0.123 0.000 2.546 276 I HA -0.205 3.966 4.170 0.000 0.000 0.255 276 I C 2.208 178.287 176.117 -0.063 0.000 1.163 276 I CA 1.332 62.551 61.300 -0.135 0.000 1.457 276 I CB 0.031 37.846 38.000 -0.309 0.000 1.092 276 I HN 0.243 nan 8.210 nan 0.000 0.434 277 T N 2.073 116.600 114.554 -0.045 0.000 2.777 277 T HA -0.048 4.302 4.350 0.000 0.000 0.266 277 T C -0.654 174.048 174.700 0.003 0.000 1.040 277 T CA 1.384 63.487 62.100 0.004 0.000 1.141 277 T CB -1.378 67.498 68.868 0.015 0.000 0.868 277 T HN 0.346 nan 8.240 nan 0.000 0.444 278 P HA 0.039 nan 4.420 nan 0.000 0.217 278 P C 1.437 178.731 177.300 -0.010 0.000 1.150 278 P CA 1.153 64.249 63.100 -0.006 0.000 0.832 278 P CB -0.206 31.488 31.700 -0.009 0.000 0.787 279 A N -0.055 122.753 122.820 -0.020 0.000 1.898 279 A HA -0.125 4.195 4.320 0.000 0.000 0.216 279 A C 2.294 179.870 177.584 -0.013 0.000 1.181 279 A CA 1.239 53.260 52.037 -0.027 0.000 0.620 279 A CB -1.544 17.429 19.000 -0.045 0.000 0.819 279 A HN 0.113 nan 8.150 nan 0.000 0.442 280 I N 0.277 120.852 120.570 0.008 0.000 2.286 280 I HA -0.237 3.933 4.170 0.000 0.000 0.248 280 I C 2.838 178.956 176.117 0.001 0.000 1.115 280 I CA 1.842 63.150 61.300 0.015 0.000 1.392 280 I CB -0.565 37.458 38.000 0.038 0.000 1.065 280 I HN 0.559 nan 8.210 nan 0.000 0.418 281 T N -1.035 113.522 114.554 0.006 0.000 2.896 281 T HA -0.092 4.258 4.350 0.000 0.000 0.263 281 T C 2.003 176.708 174.700 0.009 0.000 1.050 281 T CA 0.629 62.734 62.100 0.008 0.000 1.140 281 T CB -0.265 68.610 68.868 0.012 0.000 0.877 281 T HN 0.236 nan 8.240 nan 0.000 0.457 282 R N 0.654 121.158 120.500 0.006 0.000 2.200 282 R HA 0.027 4.368 4.340 0.000 0.000 0.234 282 R C 2.398 178.716 176.300 0.030 0.000 1.127 282 R CA 1.079 57.188 56.100 0.015 0.000 0.989 282 R CB -0.618 29.684 30.300 0.002 0.000 0.869 282 R HN 0.343 nan 8.270 nan 0.000 0.459 283 V N -0.129 119.788 119.914 0.006 0.000 2.323 283 V HA -0.188 3.932 4.120 0.000 0.000 0.244 283 V C 2.246 178.350 176.094 0.017 0.000 1.041 283 V CA 1.488 63.794 62.300 0.010 0.000 1.025 283 V CB -0.352 31.450 31.823 -0.036 0.000 0.656 283 V HN 0.088 nan 8.190 nan 0.000 0.451 284 V N 0.581 120.487 119.914 -0.014 0.000 2.324 284 V HA -0.306 3.814 4.120 0.000 0.000 0.250 284 V C 2.294 178.369 176.094 -0.033 0.000 1.060 284 V CA 2.306 64.587 62.300 -0.031 0.000 1.042 284 V CB -0.833 30.994 31.823 0.007 0.000 0.650 284 V HN 0.547 nan 8.190 nan 0.000 0.450 285 D N -0.556 119.848 120.400 0.006 0.000 2.178 285 D HA -0.167 4.473 4.640 0.000 0.000 0.201 285 D C 1.861 178.158 176.300 -0.005 0.000 0.980 285 D CA 1.241 55.246 54.000 0.008 0.000 0.842 285 D CB -0.316 40.500 40.800 0.026 0.000 0.948 285 D HN 0.513 nan 8.370 nan 0.000 0.472 286 F N 1.746 121.628 119.950 -0.113 0.000 2.102 286 F HA -0.118 4.409 4.527 0.000 0.000 0.298 286 F C 2.163 177.842 175.800 -0.203 0.000 1.105 286 F CA 1.566 59.487 58.000 -0.131 0.000 1.239 286 F CB -0.289 38.629 39.000 -0.137 0.000 0.991 286 F HN -0.061 nan 8.300 nan 0.000 0.474 287 A N 0.375 122.914 122.820 -0.469 0.000 1.898 287 A HA -0.176 4.144 4.320 0.000 0.000 0.216 287 A C 2.220 179.489 177.584 -0.526 0.000 1.181 287 A CA 1.749 53.270 52.037 -0.859 0.000 0.620 287 A CB -0.723 17.472 19.000 -1.342 0.000 0.819 287 A HN 0.460 nan 8.150 nan 0.000 0.442 288 K N -0.015 120.265 120.400 -0.201 0.000 2.152 288 K HA -0.117 4.203 4.320 0.000 0.000 0.206 288 K C 1.386 177.976 176.600 -0.016 0.000 1.048 288 K CA 1.540 57.859 56.287 0.054 0.000 0.933 288 K CB -0.108 32.419 32.500 0.046 0.000 0.721 288 K HN 0.424 nan 8.250 nan 0.000 0.447 289 K N 0.660 120.981 120.400 -0.132 0.000 2.505 289 K HA 0.099 4.419 4.320 0.000 0.000 0.192 289 K C -0.257 176.237 176.600 -0.177 0.000 1.025 289 K CA 0.177 56.386 56.287 -0.131 0.000 1.086 289 K CB 0.166 32.591 32.500 -0.126 0.000 0.840 289 K HN 0.073 nan 8.250 nan 0.000 0.514 290 L N 1.523 122.620 121.223 -0.210 0.000 2.262 290 L HA 0.216 4.557 4.340 0.000 0.000 0.288 290 L C -1.915 174.941 176.870 -0.022 0.000 1.035 290 L CA -2.057 52.701 54.840 -0.137 0.000 0.820 290 L CB 1.220 43.161 42.059 -0.196 0.000 1.204 290 L HN -0.214 nan 8.230 nan 0.000 0.424 291 P HA -0.129 nan 4.420 nan 0.000 0.218 291 P C 1.673 178.913 177.300 -0.099 0.000 1.148 291 P CA 1.456 64.524 63.100 -0.052 0.000 0.822 291 P CB 0.235 31.895 31.700 -0.066 0.000 0.784 292 M N -2.904 116.578 119.600 -0.197 0.000 2.213 292 M HA -0.148 4.332 4.480 0.000 0.000 0.263 292 M C 1.935 178.156 176.300 -0.131 0.000 1.062 292 M CA 1.624 56.646 55.300 -0.463 0.000 1.105 292 M CB -0.798 31.287 32.600 -0.858 0.000 1.385 292 M HN -0.086 nan 8.290 nan 0.000 0.417 293 F N 0.439 120.314 119.950 -0.125 0.000 2.206 293 F HA -0.165 4.362 4.527 0.000 0.000 0.298 293 F C 2.185 177.974 175.800 -0.018 0.000 1.090 293 F CA 1.203 59.183 58.000 -0.034 0.000 1.323 293 F CB -0.286 38.677 39.000 -0.062 0.000 1.028 293 F HN 0.099 nan 8.300 nan 0.000 0.492 294 C N 0.450 119.747 119.300 -0.006 0.000 2.432 294 C HA -0.105 4.355 4.460 0.000 0.000 0.282 294 C C 2.417 177.352 174.990 -0.091 0.000 1.388 294 C CA 0.532 59.498 59.018 -0.087 0.000 1.777 294 C CB -1.190 26.541 27.740 -0.015 0.000 1.882 294 C HN 0.430 nan 8.230 nan 0.000 0.520 295 E N 0.607 120.778 120.200 -0.048 0.000 2.516 295 E HA 0.099 4.450 4.350 0.000 0.000 0.199 295 E C 0.285 176.897 176.600 0.020 0.000 1.069 295 E CA 0.374 56.780 56.400 0.010 0.000 0.876 295 E CB 0.042 29.791 29.700 0.083 0.000 0.843 295 E HN 0.651 nan 8.360 nan 0.000 0.530 296 L N 1.627 122.814 121.223 -0.059 0.000 2.344 296 L HA 0.330 4.670 4.340 0.000 0.000 0.272 296 L C -2.064 174.728 176.870 -0.130 0.000 1.035 296 L CA -2.169 52.628 54.840 -0.072 0.000 0.807 296 L CB 1.317 43.312 42.059 -0.105 0.000 1.237 296 L HN -0.145 nan 8.230 nan 0.000 0.442 297 P HA -0.041 nan 4.420 nan 0.000 0.269 297 P C 0.587 177.820 177.300 -0.111 0.000 1.215 297 P CA -0.319 62.730 63.100 -0.084 0.000 0.780 297 P CB 0.878 32.546 31.700 -0.052 0.000 0.898 298 C N 2.783 122.028 119.300 -0.091 0.000 2.413 298 C HA -0.169 4.291 4.460 0.000 0.000 0.276 298 C C 2.342 177.294 174.990 -0.064 0.000 1.236 298 C CA 1.503 60.468 59.018 -0.088 0.000 1.735 298 C CB -1.824 25.883 27.740 -0.055 0.000 2.031 298 C HN 0.596 nan 8.230 nan 0.000 0.474 299 E N 1.203 121.377 120.200 -0.044 0.000 2.085 299 E HA -0.164 4.186 4.350 0.000 0.000 0.194 299 E C 1.800 178.386 176.600 -0.023 0.000 0.994 299 E CA 2.017 58.401 56.400 -0.027 0.000 0.801 299 E CB -0.412 29.275 29.700 -0.022 0.000 0.743 299 E HN 0.666 nan 8.360 nan 0.000 0.453 300 D N 0.247 120.625 120.400 -0.037 0.000 2.117 300 D HA -0.125 4.515 4.640 0.000 0.000 0.198 300 D C 1.925 178.221 176.300 -0.007 0.000 0.982 300 D CA 0.945 54.933 54.000 -0.020 0.000 0.828 300 D CB -0.210 40.574 40.800 -0.028 0.000 0.967 300 D HN 0.247 nan 8.370 nan 0.000 0.464 301 Q N -0.047 119.699 119.800 -0.089 0.000 2.096 301 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 301 Q C 2.337 178.421 176.000 0.140 0.000 0.982 301 Q CA 0.808 56.553 55.803 -0.096 0.000 0.850 301 Q CB 0.053 28.542 28.738 -0.414 0.000 0.901 301 Q HN 0.364 nan 8.270 nan 0.000 0.422 302 I N 0.377 120.980 120.570 0.054 0.000 2.252 302 I HA -0.237 3.934 4.170 0.000 0.000 0.245 302 I C 2.280 178.425 176.117 0.047 0.000 1.102 302 I CA 1.176 62.508 61.300 0.055 0.000 1.385 302 I CB -0.582 37.425 38.000 0.013 0.000 1.064 302 I HN 0.250 nan 8.210 nan 0.000 0.414 303 I N 0.992 121.586 120.570 0.040 0.000 2.179 303 I HA -0.299 3.871 4.170 0.000 0.000 0.242 303 I C 2.613 178.765 176.117 0.060 0.000 1.088 303 I CA 1.476 62.797 61.300 0.034 0.000 1.357 303 I CB -0.232 37.783 38.000 0.025 0.000 1.051 303 I HN 0.187 nan 8.210 nan 0.000 0.409 304 L N 0.047 121.337 121.223 0.111 0.000 2.093 304 L HA -0.208 4.132 4.340 0.000 0.000 0.208 304 L C 2.538 179.471 176.870 0.105 0.000 1.085 304 L CA 1.169 56.092 54.840 0.137 0.000 0.755 304 L CB -0.559 41.644 42.059 0.240 0.000 0.904 304 L HN 0.276 nan 8.230 nan 0.000 0.435 305 L N -0.076 121.221 121.223 0.122 0.000 1.994 305 L HA -0.235 4.105 4.340 0.000 0.000 0.208 305 L C 2.695 179.546 176.870 -0.032 0.000 1.071 305 L CA 1.536 56.397 54.840 0.036 0.000 0.745 305 L CB -0.444 41.650 42.059 0.057 0.000 0.892 305 L HN 0.175 nan 8.230 nan 0.000 0.431 306 K N -0.113 120.256 120.400 -0.051 0.000 2.074 306 K HA -0.179 4.142 4.320 0.000 0.000 0.209 306 K C 2.077 178.652 176.600 -0.043 0.000 1.048 306 K CA 1.465 57.683 56.287 -0.115 0.000 0.926 306 K CB -0.629 31.812 32.500 -0.099 0.000 0.713 306 K HN 0.442 nan 8.250 nan 0.000 0.444 307 G N 1.096 109.900 108.800 0.006 0.000 2.421 307 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 307 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 307 G C 1.743 176.670 174.900 0.045 0.000 1.171 307 G CA 1.220 46.342 45.100 0.036 0.000 0.775 307 G HN 0.577 nan 8.290 nan 0.000 0.543 308 C N -1.261 118.054 119.300 0.025 0.000 2.626 308 C HA 0.328 4.788 4.460 0.000 0.000 0.266 308 C C 2.642 177.637 174.990 0.008 0.000 1.317 308 C CA -0.285 58.739 59.018 0.010 0.000 1.716 308 C CB -1.519 26.215 27.740 -0.011 0.000 1.819 308 C HN 0.442 nan 8.230 nan 0.000 0.578 309 C N 1.035 120.351 119.300 0.026 0.000 2.453 309 C HA -0.014 4.446 4.460 0.000 0.000 0.277 309 C C 2.763 177.822 174.990 0.115 0.000 1.262 309 C CA 1.759 60.793 59.018 0.027 0.000 1.718 309 C CB -1.134 26.566 27.740 -0.067 0.000 2.031 309 C HN 0.639 nan 8.230 nan 0.000 0.480 310 M N 1.286 121.043 119.600 0.262 0.000 2.213 310 M HA -0.071 4.409 4.480 0.000 0.000 0.263 310 M C 1.873 178.176 176.300 0.005 0.000 1.062 310 M CA 1.718 57.110 55.300 0.154 0.000 1.105 310 M CB -0.793 31.914 32.600 0.178 0.000 1.385 310 M HN 0.476 nan 8.290 nan 0.000 0.417 311 E N -0.433 119.772 120.200 0.008 0.000 2.077 311 E HA -0.184 4.166 4.350 0.000 0.000 0.193 311 E C 2.006 178.540 176.600 -0.109 0.000 0.989 311 E CA 1.668 58.037 56.400 -0.052 0.000 0.800 311 E CB -0.263 29.413 29.700 -0.041 0.000 0.746 311 E HN 0.545 nan 8.360 nan 0.000 0.452 312 I N 0.383 120.884 120.570 -0.116 0.000 2.333 312 I HA -0.203 3.967 4.170 0.000 0.000 0.246 312 I C 2.377 178.379 176.117 -0.192 0.000 1.106 312 I CA 0.772 61.955 61.300 -0.195 0.000 1.411 312 I CB -0.106 37.757 38.000 -0.228 0.000 1.082 312 I HN 0.135 nan 8.210 nan 0.000 0.420 313 M N -0.126 119.395 119.600 -0.133 0.000 2.117 313 M HA -0.187 4.293 4.480 0.000 0.000 0.262 313 M C 2.500 178.698 176.300 -0.170 0.000 1.065 313 M CA 1.582 56.800 55.300 -0.137 0.000 1.114 313 M CB -0.452 32.096 32.600 -0.087 0.000 1.361 313 M HN 0.103 nan 8.290 nan 0.000 0.408 314 S N 0.982 116.584 115.700 -0.163 0.000 2.370 314 S HA -0.136 4.334 4.470 0.000 0.000 0.226 314 S C 1.764 176.246 174.600 -0.196 0.000 1.033 314 S CA 1.253 59.346 58.200 -0.178 0.000 1.011 314 S CB -0.368 62.742 63.200 -0.150 0.000 0.852 314 S HN 0.359 nan 8.310 nan 0.000 0.457 315 L N 1.832 122.936 121.223 -0.198 0.000 2.056 315 L HA 0.017 4.357 4.340 0.000 0.000 0.207 315 L C 2.107 178.835 176.870 -0.236 0.000 1.078 315 L CA 1.693 56.402 54.840 -0.218 0.000 0.749 315 L CB -0.369 41.550 42.059 -0.233 0.000 0.901 315 L HN 0.092 nan 8.230 nan 0.000 0.433 316 R N -0.586 119.769 120.500 -0.242 0.000 2.148 316 R HA -0.010 4.330 4.340 0.000 0.000 0.227 316 R C 2.211 178.348 176.300 -0.271 0.000 1.103 316 R CA 0.979 56.934 56.100 -0.241 0.000 0.983 316 R CB -0.475 29.699 30.300 -0.210 0.000 0.874 316 R HN 0.532 nan 8.270 nan 0.000 0.451 317 A N 1.116 123.780 122.820 -0.260 0.000 1.897 317 A HA 0.011 4.331 4.320 0.000 0.000 0.215 317 A C 2.335 179.738 177.584 -0.302 0.000 1.181 317 A CA 1.309 53.173 52.037 -0.289 0.000 0.620 317 A CB -0.508 18.330 19.000 -0.270 0.000 0.821 317 A HN 0.341 nan 8.150 nan 0.000 0.443 318 A N 0.130 122.789 122.820 -0.267 0.000 1.902 318 A HA -0.026 4.294 4.320 0.000 0.000 0.217 318 A C 2.205 179.676 177.584 -0.189 0.000 1.181 318 A CA 2.048 53.937 52.037 -0.246 0.000 0.623 318 A CB -1.221 17.645 19.000 -0.224 0.000 0.818 318 A HN 1.147 nan 8.150 nan 0.000 0.443 319 V N -2.761 117.031 119.914 -0.204 0.000 3.141 319 V HA -0.004 4.116 4.120 0.000 0.000 0.265 319 V C 1.358 177.313 176.094 -0.232 0.000 1.126 319 V CA 1.262 63.467 62.300 -0.157 0.000 1.141 319 V CB -0.881 30.858 31.823 -0.140 0.000 0.743 319 V HN 0.476 nan 8.190 nan 0.000 0.492 320 R N -0.170 120.079 120.500 -0.419 0.000 2.568 320 R HA 0.231 4.571 4.340 0.000 0.000 0.288 320 R C -0.129 176.004 176.300 -0.278 0.000 1.077 320 R CA -0.420 55.248 56.100 -0.720 0.000 1.102 320 R CB -0.312 29.239 30.300 -1.248 0.000 1.278 320 R HN 0.630 nan 8.270 nan 0.000 0.560 321 Y N 1.908 122.083 120.300 -0.209 0.000 2.425 321 Y HA 0.021 4.571 4.550 0.000 0.000 0.331 321 Y C -0.279 175.680 175.900 0.099 0.000 1.157 321 Y CA -0.617 57.420 58.100 -0.106 0.000 1.372 321 Y CB 0.587 38.970 38.460 -0.128 0.000 1.253 321 Y HN 0.020 nan 8.280 nan 0.000 0.536 322 D N 7.827 127.819 120.400 -0.679 0.000 2.549 322 D HA 0.361 5.001 4.640 0.000 0.000 0.251 322 D C -2.385 173.522 176.300 -0.655 0.000 1.153 322 D CA -2.560 51.197 54.000 -0.406 0.000 0.861 322 D CB 2.062 42.846 40.800 -0.026 0.000 1.207 322 D HN 0.271 nan 8.370 nan 0.000 0.543 323 P HA 0.010 nan 4.420 nan 0.000 0.225 323 P C 1.078 178.359 177.300 -0.032 0.000 1.156 323 P CA 0.982 63.987 63.100 -0.159 0.000 0.787 323 P CB 0.262 32.000 31.700 0.062 0.000 0.802 324 E N 0.825 121.011 120.200 -0.025 0.000 2.015 324 E HA -0.182 4.168 4.350 0.000 0.000 0.191 324 E C 2.023 178.634 176.600 0.019 0.000 0.991 324 E CA 2.061 58.466 56.400 0.009 0.000 0.802 324 E CB -1.710 27.997 29.700 0.010 0.000 0.759 324 E HN 0.433 nan 8.360 nan 0.000 0.447 325 S N -0.144 115.583 115.700 0.046 0.000 2.607 325 S HA 0.109 4.579 4.470 0.000 0.000 0.224 325 S C 0.589 175.265 174.600 0.126 0.000 0.969 325 S CA 0.726 58.977 58.200 0.085 0.000 0.927 325 S CB -0.076 63.274 63.200 0.249 0.000 0.772 325 S HN 0.588 nan 8.310 nan 0.000 0.533 326 E N 1.704 121.964 120.200 0.100 0.000 2.238 326 E HA -0.181 4.169 4.350 0.000 0.000 0.219 326 E C -0.127 176.725 176.600 0.420 0.000 1.275 326 E CA 0.801 57.349 56.400 0.246 0.000 0.714 326 E CB -2.102 27.752 29.700 0.257 0.000 1.154 326 E HN 0.860 nan 8.360 nan 0.000 0.363 327 T N -2.430 112.288 114.554 0.274 0.000 2.908 327 T HA 0.748 5.098 4.350 0.000 0.000 0.290 327 T C 0.148 174.940 174.700 0.154 0.000 1.034 327 T CA -1.068 61.245 62.100 0.354 0.000 1.010 327 T CB 1.850 70.913 68.868 0.325 0.000 1.068 327 T HN 0.123 nan 8.240 nan 0.000 0.481 328 L N 0.880 122.118 121.223 0.025 0.000 2.331 328 L HA 0.696 5.036 4.340 0.000 0.000 0.268 328 L C 0.134 176.940 176.870 -0.105 0.000 1.015 328 L CA -1.040 53.695 54.840 -0.175 0.000 0.807 328 L CB 2.045 43.843 42.059 -0.435 0.000 1.293 328 L HN 0.740 nan 8.230 nan 0.000 0.451 329 T N 2.122 116.567 114.554 -0.182 0.000 2.840 329 T HA 0.519 4.869 4.350 0.000 0.000 0.287 329 T C -0.410 174.187 174.700 -0.172 0.000 0.991 329 T CA -0.463 61.557 62.100 -0.133 0.000 0.964 329 T CB 0.953 69.782 68.868 -0.065 0.000 0.954 329 T HN 0.239 nan 8.240 nan 0.000 0.438 330 L N 3.720 124.871 121.223 -0.120 0.000 2.276 330 L HA 0.412 4.752 4.340 0.000 0.000 0.286 330 L C 0.913 177.731 176.870 -0.087 0.000 1.061 330 L CA -0.619 54.145 54.840 -0.127 0.000 0.807 330 L CB 0.245 42.230 42.059 -0.123 0.000 1.177 330 L HN 0.715 nan 8.230 nan 0.000 0.429 331 N N 2.253 120.894 118.700 -0.099 0.000 2.708 331 N HA -0.227 4.513 4.740 0.000 0.000 0.251 331 N C 0.987 176.474 175.510 -0.039 0.000 1.123 331 N CA 1.271 54.282 53.050 -0.064 0.000 0.739 331 N CB -0.706 37.757 38.487 -0.040 0.000 1.113 331 N HN 1.109 nan 8.380 nan 0.000 0.561 332 G N -0.649 108.122 108.800 -0.049 0.000 2.284 332 G HA2 -0.422 3.538 3.960 0.000 0.000 0.261 332 G HA3 -0.422 3.538 3.960 0.000 0.000 0.261 332 G C 0.675 175.614 174.900 0.065 0.000 0.997 332 G CA 1.221 46.339 45.100 0.031 0.000 0.621 332 G HN 0.752 nan 8.290 nan 0.000 0.534 333 E N -0.888 119.324 120.200 0.020 0.000 2.372 333 E HA 0.380 4.731 4.350 0.000 0.000 0.201 333 E C 1.294 177.888 176.600 -0.009 0.000 0.938 333 E CA 0.131 56.539 56.400 0.014 0.000 0.944 333 E CB 0.240 29.950 29.700 0.017 0.000 0.937 333 E HN 0.546 nan 8.360 nan 0.000 0.495 334 M N 2.006 121.599 119.600 -0.012 0.000 2.134 334 M HA 0.542 5.022 4.480 0.000 0.000 0.310 334 M C -1.603 174.678 176.300 -0.032 0.000 0.966 334 M CA -0.538 54.759 55.300 -0.004 0.000 0.922 334 M CB 1.817 34.458 32.600 0.068 0.000 1.537 334 M HN 0.083 nan 8.290 nan 0.000 0.424 335 A N 5.027 127.785 122.820 -0.103 0.000 2.289 335 A HA 0.670 4.990 4.320 0.000 0.000 0.298 335 A C -0.559 177.077 177.584 0.086 0.000 1.208 335 A CA -0.576 51.403 52.037 -0.097 0.000 0.845 335 A CB 0.479 19.221 19.000 -0.430 0.000 1.125 335 A HN 0.901 nan 8.150 nan 0.000 0.517 336 V N 0.838 120.848 119.914 0.159 0.000 2.960 336 V HA 0.889 5.009 4.120 0.000 0.000 0.315 336 V C 0.217 176.530 176.094 0.364 0.000 1.087 336 V CA -0.164 62.285 62.300 0.249 0.000 0.982 336 V CB 1.245 33.199 31.823 0.218 0.000 1.039 336 V HN 1.045 nan 8.190 nan 0.000 0.437 337 T N 0.150 114.876 114.554 0.286 0.000 2.788 337 T HA 0.377 4.727 4.350 0.000 0.000 0.280 337 T C 1.029 175.701 174.700 -0.047 0.000 0.984 337 T CA 0.200 62.412 62.100 0.186 0.000 0.972 337 T CB 1.184 70.089 68.868 0.062 0.000 1.039 337 T HN 0.926 nan 8.240 nan 0.000 0.530 338 R N 0.434 120.513 120.500 -0.701 0.000 2.103 338 R HA -0.116 4.224 4.340 0.000 0.000 0.234 338 R C 2.668 178.782 176.300 -0.310 0.000 1.132 338 R CA 2.085 57.611 56.100 -0.957 0.000 0.925 338 R CB -1.421 28.315 30.300 -0.940 0.000 0.842 338 R HN 0.898 nan 8.270 nan 0.000 0.430 339 G N 0.435 109.127 108.800 -0.179 0.000 2.624 339 G HA2 -0.370 3.590 3.960 0.000 0.000 0.221 339 G HA3 -0.370 3.590 3.960 0.000 0.000 0.221 339 G C 1.333 176.247 174.900 0.023 0.000 1.169 339 G CA 1.348 46.415 45.100 -0.055 0.000 0.771 339 G HN 0.518 nan 8.290 nan 0.000 0.598 340 Q N -0.652 119.189 119.800 0.069 0.000 2.079 340 Q HA 0.040 4.380 4.340 0.000 0.000 0.200 340 Q C 2.543 178.723 176.000 0.299 0.000 0.974 340 Q CA 1.058 56.967 55.803 0.176 0.000 0.840 340 Q CB -0.261 28.605 28.738 0.215 0.000 0.898 340 Q HN 0.429 nan 8.270 nan 0.000 0.430 341 L N 1.289 122.636 121.223 0.207 0.000 2.093 341 L HA -0.143 4.197 4.340 0.000 0.000 0.208 341 L C 2.199 179.155 176.870 0.143 0.000 1.085 341 L CA 1.793 56.698 54.840 0.108 0.000 0.755 341 L CB -0.356 41.727 42.059 0.040 0.000 0.904 341 L HN 0.029 nan 8.230 nan 0.000 0.435 342 K N -0.484 119.973 120.400 0.096 0.000 1.973 342 K HA -0.178 4.142 4.320 0.000 0.000 0.212 342 K C 1.856 178.526 176.600 0.118 0.000 1.047 342 K CA 1.814 58.146 56.287 0.075 0.000 0.937 342 K CB -0.210 32.295 32.500 0.009 0.000 0.721 342 K HN 0.321 nan 8.250 nan 0.000 0.440 343 N N 0.143 118.910 118.700 0.112 0.000 2.348 343 N HA -0.106 4.635 4.740 0.000 0.000 0.185 343 N C 1.564 177.174 175.510 0.167 0.000 1.019 343 N CA 1.312 54.426 53.050 0.108 0.000 0.880 343 N CB -0.329 38.202 38.487 0.073 0.000 0.965 343 N HN 0.468 nan 8.380 nan 0.000 0.437 344 G N -1.002 107.975 108.800 0.294 0.000 2.920 344 G HA2 0.281 4.241 3.960 0.000 0.000 0.208 344 G HA3 0.281 4.241 3.960 0.000 0.000 0.208 344 G C 0.961 176.152 174.900 0.484 0.000 1.159 344 G CA 0.649 45.996 45.100 0.411 0.000 0.784 344 G HN 0.478 nan 8.290 nan 0.000 0.535 345 G N -0.538 108.466 108.800 0.340 0.000 2.738 345 G HA2 -0.194 3.766 3.960 0.000 0.000 0.195 345 G HA3 -0.194 3.766 3.960 0.000 0.000 0.195 345 G C 1.107 176.164 174.900 0.262 0.000 1.001 345 G CA 0.096 45.381 45.100 0.308 0.000 0.759 345 G HN 0.223 nan 8.290 nan 0.000 0.494 346 L N 1.246 122.601 121.223 0.220 0.000 2.446 346 L HA 0.312 4.652 4.340 0.000 0.000 0.219 346 L C 2.272 179.221 176.870 0.131 0.000 1.116 346 L CA 1.043 55.985 54.840 0.169 0.000 0.844 346 L CB -0.685 41.426 42.059 0.087 0.000 0.970 346 L HN 0.686 nan 8.230 nan 0.000 0.457 347 G N 0.692 109.556 108.800 0.107 0.000 2.627 347 G HA2 -0.438 3.523 3.960 0.000 0.000 0.312 347 G HA3 -0.438 3.523 3.960 0.000 0.000 0.312 347 G C 0.882 175.813 174.900 0.051 0.000 1.299 347 G CA 0.545 45.685 45.100 0.066 0.000 0.989 347 G HN 0.113 nan 8.290 nan 0.000 0.547 348 V N 0.709 120.649 119.914 0.043 0.000 3.078 348 V HA -0.030 4.090 4.120 0.000 0.000 0.265 348 V C 2.908 179.026 176.094 0.040 0.000 1.122 348 V CA 2.587 64.906 62.300 0.030 0.000 1.141 348 V CB -0.330 31.508 31.823 0.025 0.000 0.735 348 V HN 0.789 nan 8.190 nan 0.000 0.498 349 V N 0.151 120.100 119.914 0.058 0.000 2.392 349 V HA -0.234 3.886 4.120 0.000 0.000 0.249 349 V C 2.708 178.829 176.094 0.045 0.000 1.059 349 V CA 2.394 64.724 62.300 0.050 0.000 1.051 349 V CB -0.954 30.910 31.823 0.069 0.000 0.658 349 V HN 0.726 nan 8.190 nan 0.000 0.455 350 S N -0.097 115.640 115.700 0.061 0.000 2.359 350 S HA -0.269 4.201 4.470 0.000 0.000 0.224 350 S C 1.807 176.489 174.600 0.137 0.000 1.035 350 S CA 1.975 60.242 58.200 0.111 0.000 1.018 350 S CB -0.513 62.736 63.200 0.081 0.000 0.876 350 S HN 0.669 nan 8.310 nan 0.000 0.448 351 D N 1.325 121.752 120.400 0.046 0.000 2.149 351 D HA -0.065 4.575 4.640 0.000 0.000 0.198 351 D C 2.213 178.543 176.300 0.050 0.000 0.990 351 D CA 1.299 55.317 54.000 0.030 0.000 0.839 351 D CB -0.491 40.306 40.800 -0.005 0.000 0.948 351 D HN 0.563 nan 8.370 nan 0.000 0.460 352 A N 0.869 123.708 122.820 0.032 0.000 1.930 352 A HA -0.109 4.211 4.320 0.000 0.000 0.217 352 A C 2.359 179.935 177.584 -0.014 0.000 1.175 352 A CA 0.722 52.760 52.037 0.001 0.000 0.627 352 A CB -0.544 18.451 19.000 -0.009 0.000 0.815 352 A HN 0.164 nan 8.150 nan 0.000 0.443 353 I N -2.017 118.557 120.570 0.007 0.000 2.202 353 I HA -0.200 3.970 4.170 0.000 0.000 0.242 353 I C 2.245 178.304 176.117 -0.096 0.000 1.091 353 I CA 1.244 62.510 61.300 -0.057 0.000 1.368 353 I CB -0.450 37.503 38.000 -0.079 0.000 1.058 353 I HN 0.258 nan 8.210 nan 0.000 0.410 354 F N 1.471 121.336 119.950 -0.141 0.000 2.134 354 F HA -0.223 4.304 4.527 0.000 0.000 0.299 354 F C 2.227 177.853 175.800 -0.290 0.000 1.097 354 F CA 1.583 59.449 58.000 -0.223 0.000 1.264 354 F CB -0.634 38.275 39.000 -0.152 0.000 1.001 354 F HN 0.082 nan 8.300 nan 0.000 0.479 355 D N -0.122 120.276 120.400 -0.004 0.000 2.178 355 D HA -0.153 4.488 4.640 0.000 0.000 0.201 355 D C 2.216 178.443 176.300 -0.122 0.000 0.980 355 D CA 0.788 54.747 54.000 -0.068 0.000 0.842 355 D CB -0.545 40.233 40.800 -0.036 0.000 0.948 355 D HN 0.169 nan 8.370 nan 0.000 0.472 356 L N 0.528 121.672 121.223 -0.132 0.000 2.017 356 L HA 0.019 4.359 4.340 0.000 0.000 0.208 356 L C 2.173 178.925 176.870 -0.196 0.000 1.073 356 L CA 2.094 56.835 54.840 -0.164 0.000 0.745 356 L CB -0.891 41.068 42.059 -0.167 0.000 0.894 356 L HN 0.068 nan 8.230 nan 0.000 0.432 357 G N -0.736 107.913 108.800 -0.252 0.000 2.418 357 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 357 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 357 G C 1.555 176.319 174.900 -0.227 0.000 1.158 357 G CA 1.103 46.060 45.100 -0.239 0.000 0.771 357 G HN 0.415 nan 8.290 nan 0.000 0.545 358 M N 0.841 120.166 119.600 -0.459 0.000 2.080 358 M HA -0.105 4.375 4.480 0.000 0.000 0.260 358 M C 2.854 179.137 176.300 -0.027 0.000 1.068 358 M CA 1.745 56.888 55.300 -0.263 0.000 1.109 358 M CB -0.276 32.163 32.600 -0.269 0.000 1.342 358 M HN 0.354 nan 8.290 nan 0.000 0.405 359 S N 0.467 116.141 115.700 -0.043 0.000 2.382 359 S HA -0.068 4.402 4.470 0.000 0.000 0.228 359 S C 1.736 176.429 174.600 0.156 0.000 1.027 359 S CA 0.999 59.230 58.200 0.052 0.000 0.991 359 S CB -0.249 62.948 63.200 -0.005 0.000 0.823 359 S HN 0.465 nan 8.310 nan 0.000 0.469 360 L N 1.857 123.091 121.223 0.019 0.000 2.478 360 L HA 0.030 4.371 4.340 0.000 0.000 0.223 360 L C 2.591 179.587 176.870 0.211 0.000 1.140 360 L CA 0.974 55.813 54.840 -0.002 0.000 0.842 360 L CB -0.406 41.579 42.059 -0.125 0.000 0.953 360 L HN 0.540 nan 8.230 nan 0.000 0.452 361 S N -1.364 114.461 115.700 0.209 0.000 2.461 361 S HA -0.097 4.374 4.470 0.000 0.000 0.228 361 S C 1.882 176.623 174.600 0.236 0.000 1.005 361 S CA 0.777 59.111 58.200 0.225 0.000 0.942 361 S CB -0.160 63.185 63.200 0.242 0.000 0.776 361 S HN 0.453 nan 8.310 nan 0.000 0.514 362 S N 0.002 115.856 115.700 0.256 0.000 2.603 362 S HA 0.292 4.762 4.470 0.000 0.000 0.220 362 S C 0.946 175.660 174.600 0.189 0.000 0.967 362 S CA -0.301 58.012 58.200 0.187 0.000 0.920 362 S CB -0.835 62.425 63.200 0.100 0.000 0.773 362 S HN 0.533 nan 8.310 nan 0.000 0.529 363 F N 2.103 122.123 119.950 0.116 0.000 2.743 363 F HA 0.229 4.756 4.527 0.000 0.000 0.297 363 F C 0.700 176.596 175.800 0.159 0.000 1.131 363 F CA -0.312 57.788 58.000 0.168 0.000 1.426 363 F CB -0.323 38.711 39.000 0.056 0.000 1.116 363 F HN 0.099 nan 8.300 nan 0.000 0.583 364 N N 2.006 120.898 118.700 0.321 0.000 2.699 364 N HA -0.210 4.530 4.740 0.000 0.000 0.256 364 N C -0.541 175.172 175.510 0.340 0.000 0.993 364 N CA 0.543 53.762 53.050 0.282 0.000 0.759 364 N CB -1.538 37.097 38.487 0.247 0.000 0.906 364 N HN 0.291 nan 8.380 nan 0.000 0.541 365 L N 0.181 121.599 121.223 0.324 0.000 2.452 365 L HA 0.176 4.516 4.340 0.000 0.000 0.267 365 L C 1.221 178.264 176.870 0.288 0.000 1.188 365 L CA -0.259 54.788 54.840 0.344 0.000 0.821 365 L CB 0.368 42.592 42.059 0.274 0.000 1.102 365 L HN 0.204 nan 8.230 nan 0.000 0.470 366 D N -0.702 119.887 120.400 0.315 0.000 2.494 366 D HA 0.122 4.762 4.640 0.000 0.000 0.259 366 D C 0.173 176.601 176.300 0.213 0.000 1.109 366 D CA -0.644 53.510 54.000 0.257 0.000 1.040 366 D CB 0.694 41.670 40.800 0.293 0.000 1.175 366 D HN 0.350 nan 8.370 nan 0.000 0.584 367 D N -0.735 119.768 120.400 0.172 0.000 2.219 367 D HA -0.083 4.557 4.640 0.000 0.000 0.205 367 D C 1.544 177.938 176.300 0.157 0.000 0.970 367 D CA 1.211 55.308 54.000 0.161 0.000 0.851 367 D CB -0.151 40.685 40.800 0.061 0.000 0.943 367 D HN 0.437 nan 8.370 nan 0.000 0.488 368 T N 0.636 115.241 114.554 0.085 0.000 2.896 368 T HA -0.061 4.289 4.350 0.000 0.000 0.263 368 T C 1.797 176.387 174.700 -0.183 0.000 1.050 368 T CA 0.792 62.832 62.100 -0.099 0.000 1.140 368 T CB 0.081 68.754 68.868 -0.325 0.000 0.877 368 T HN 0.229 nan 8.240 nan 0.000 0.457 369 E N 0.461 120.674 120.200 0.022 0.000 2.107 369 E HA -0.049 4.302 4.350 0.000 0.000 0.191 369 E C 2.280 178.829 176.600 -0.085 0.000 0.982 369 E CA 0.666 57.110 56.400 0.074 0.000 0.809 369 E CB -0.081 29.941 29.700 0.537 0.000 0.756 369 E HN 0.208 nan 8.360 nan 0.000 0.459 370 V N 1.205 121.093 119.914 -0.043 0.000 2.427 370 V HA -0.238 3.882 4.120 0.000 0.000 0.248 370 V C 2.233 178.077 176.094 -0.417 0.000 1.051 370 V CA 1.808 63.987 62.300 -0.201 0.000 1.048 370 V CB -0.560 31.163 31.823 -0.167 0.000 0.666 370 V HN 0.318 nan 8.190 nan 0.000 0.456 371 A N -0.583 122.047 122.820 -0.316 0.000 1.968 371 A HA -0.046 4.274 4.320 0.000 0.000 0.217 371 A C 2.186 179.568 177.584 -0.336 0.000 1.169 371 A CA 1.346 53.184 52.037 -0.331 0.000 0.638 371 A CB -0.373 18.624 19.000 -0.004 0.000 0.812 371 A HN 0.490 nan 8.150 nan 0.000 0.446 372 L N -0.783 120.158 121.223 -0.470 0.000 2.131 372 L HA -0.054 4.286 4.340 0.000 0.000 0.206 372 L C 2.454 179.036 176.870 -0.479 0.000 1.087 372 L CA 0.545 55.019 54.840 -0.609 0.000 0.767 372 L CB -0.349 41.025 42.059 -1.142 0.000 0.917 372 L HN 0.353 nan 8.230 nan 0.000 0.441 373 L N -0.596 120.401 121.223 -0.377 0.000 2.042 373 L HA -0.291 4.049 4.340 0.000 0.000 0.210 373 L C 2.712 179.474 176.870 -0.180 0.000 1.076 373 L CA 1.515 56.328 54.840 -0.046 0.000 0.749 373 L CB -0.410 41.636 42.059 -0.022 0.000 0.893 373 L HN 0.368 nan 8.230 nan 0.000 0.432 374 Q N -0.710 118.885 119.800 -0.342 0.000 2.084 374 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 374 Q C 2.392 178.256 176.000 -0.227 0.000 0.978 374 Q CA 1.526 57.085 55.803 -0.407 0.000 0.844 374 Q CB -0.289 27.910 28.738 -0.899 0.000 0.898 374 Q HN 0.576 nan 8.270 nan 0.000 0.426 375 A N 0.457 123.131 122.820 -0.244 0.000 1.933 375 A HA -0.118 4.202 4.320 0.000 0.000 0.218 375 A C 2.337 179.707 177.584 -0.356 0.000 1.175 375 A CA 1.125 52.875 52.037 -0.480 0.000 0.628 375 A CB -0.587 17.584 19.000 -1.382 0.000 0.814 375 A HN 0.204 nan 8.150 nan 0.000 0.444 376 V N -0.006 119.812 119.914 -0.160 0.000 2.343 376 V HA -0.248 3.872 4.120 0.000 0.000 0.247 376 V C 2.557 178.664 176.094 0.022 0.000 1.051 376 V CA 1.999 64.323 62.300 0.040 0.000 1.036 376 V CB -0.688 31.231 31.823 0.160 0.000 0.654 376 V HN 0.576 nan 8.190 nan 0.000 0.451 377 L N -0.891 120.315 121.223 -0.029 0.000 2.056 377 L HA -0.159 4.181 4.340 0.000 0.000 0.207 377 L C 2.422 179.290 176.870 -0.003 0.000 1.078 377 L CA 1.173 55.999 54.840 -0.025 0.000 0.749 377 L CB -0.662 41.357 42.059 -0.066 0.000 0.901 377 L HN 0.330 nan 8.230 nan 0.000 0.433 378 L N -0.387 120.826 121.223 -0.016 0.000 2.012 378 L HA -0.165 4.175 4.340 0.000 0.000 0.210 378 L C 1.713 178.636 176.870 0.088 0.000 1.073 378 L CA 1.808 56.659 54.840 0.018 0.000 0.748 378 L CB -0.386 41.669 42.059 -0.008 0.000 0.891 378 L HN 0.174 nan 8.230 nan 0.000 0.431 379 M N 0.984 120.653 119.600 0.115 0.000 3.742 379 M HA 0.141 4.621 4.480 0.000 0.000 0.197 379 M C 0.075 176.464 176.300 0.149 0.000 1.417 379 M CA 0.297 55.714 55.300 0.196 0.000 1.653 379 M CB -1.482 31.308 32.600 0.317 0.000 1.079 379 M HN 0.155 nan 8.290 nan 0.000 0.558 380 S N 0.457 116.220 115.700 0.106 0.000 2.404 380 S HA 0.170 4.641 4.470 0.000 0.000 0.309 380 S C 1.223 175.865 174.600 0.070 0.000 1.076 380 S CA -0.549 57.698 58.200 0.078 0.000 1.095 380 S CB 0.848 64.080 63.200 0.053 0.000 0.972 380 S HN 0.644 nan 8.310 nan 0.000 0.484 381 S N 1.371 117.108 115.700 0.063 0.000 2.607 381 S HA -0.101 4.369 4.470 0.000 0.000 0.224 381 S C 0.736 175.353 174.600 0.029 0.000 0.969 381 S CA 0.655 58.881 58.200 0.044 0.000 0.927 381 S CB -0.519 62.700 63.200 0.032 0.000 0.772 381 S HN 0.807 nan 8.310 nan 0.000 0.533 382 D N 0.105 120.523 120.400 0.030 0.000 2.342 382 D HA 0.106 4.747 4.640 0.000 0.000 0.221 382 D C 0.568 176.880 176.300 0.020 0.000 1.101 382 D CA -0.554 53.458 54.000 0.020 0.000 0.837 382 D CB 0.143 40.953 40.800 0.017 0.000 0.938 382 D HN 0.106 nan 8.370 nan 0.000 0.508 383 R N 1.304 121.819 120.500 0.026 0.000 2.539 383 R HA 0.301 4.641 4.340 0.000 0.000 0.275 383 R C -2.411 173.899 176.300 0.017 0.000 1.077 383 R CA -1.764 54.350 56.100 0.024 0.000 1.097 383 R CB -0.391 29.928 30.300 0.032 0.000 1.018 383 R HN 0.121 nan 8.270 nan 0.000 0.483 384 P HA 0.138 nan 4.420 nan 0.000 0.276 384 P C 0.507 177.811 177.300 0.007 0.000 1.235 384 P CA 0.243 63.348 63.100 0.008 0.000 0.772 384 P CB 0.706 32.410 31.700 0.007 0.000 0.871 385 G N 1.852 110.655 108.800 0.004 0.000 2.159 385 G HA2 -0.193 3.767 3.960 0.000 0.000 0.227 385 G HA3 -0.193 3.767 3.960 0.000 0.000 0.227 385 G C -0.139 174.761 174.900 0.001 0.000 0.986 385 G CA -0.541 44.560 45.100 0.001 0.000 0.651 385 G HN 0.444 nan 8.290 nan 0.000 0.523 386 L N 0.215 121.441 121.223 0.004 0.000 2.417 386 L HA 0.592 4.932 4.340 0.000 0.000 0.268 386 L C 1.762 178.629 176.870 -0.004 0.000 1.158 386 L CA 0.193 55.035 54.840 0.004 0.000 0.819 386 L CB 1.228 43.294 42.059 0.012 0.000 1.112 386 L HN 0.226 nan 8.230 nan 0.000 0.458 387 A N 0.952 123.766 122.820 -0.009 0.000 1.909 387 A HA 0.013 4.334 4.320 0.000 0.000 0.209 387 A C 1.171 178.743 177.584 -0.020 0.000 1.247 387 A CA 0.275 52.303 52.037 -0.015 0.000 0.660 387 A CB -0.315 18.675 19.000 -0.017 0.000 0.910 387 A HN 0.751 nan 8.150 nan 0.000 0.465 388 C N 1.625 120.911 119.300 -0.025 0.000 3.089 388 C HA 0.349 4.809 4.460 0.000 0.000 0.548 388 C C 2.001 176.964 174.990 -0.046 0.000 1.205 388 C CA -0.636 58.358 59.018 -0.041 0.000 1.398 388 C CB -2.138 25.574 27.740 -0.047 0.000 1.764 388 C HN 0.393 nan 8.230 nan 0.000 0.638 389 V N 2.067 121.962 119.914 -0.032 0.000 2.220 389 V HA -0.291 3.829 4.120 0.000 0.000 0.250 389 V C 2.783 178.847 176.094 -0.051 0.000 1.056 389 V CA 2.897 65.181 62.300 -0.028 0.000 1.016 389 V CB -1.140 30.672 31.823 -0.018 0.000 0.639 389 V HN 0.796 nan 8.190 nan 0.000 0.446 390 E N -0.184 119.978 120.200 -0.063 0.000 2.150 390 E HA -0.249 4.101 4.350 0.000 0.000 0.193 390 E C 2.159 178.674 176.600 -0.142 0.000 0.985 390 E CA 1.461 57.816 56.400 -0.076 0.000 0.814 390 E CB -0.574 29.088 29.700 -0.063 0.000 0.752 390 E HN 0.621 nan 8.360 nan 0.000 0.466 391 R N -0.445 119.938 120.500 -0.196 0.000 2.073 391 R HA 0.092 4.432 4.340 0.000 0.000 0.229 391 R C 2.360 178.329 176.300 -0.552 0.000 1.120 391 R CA 1.251 57.107 56.100 -0.408 0.000 0.967 391 R CB -0.429 29.626 30.300 -0.408 0.000 0.862 391 R HN 0.473 nan 8.270 nan 0.000 0.436 392 I N 0.876 121.299 120.570 -0.244 0.000 2.264 392 I HA -0.257 3.913 4.170 0.000 0.000 0.248 392 I C 2.814 178.939 176.117 0.014 0.000 1.111 392 I CA 1.889 63.159 61.300 -0.050 0.000 1.382 392 I CB -0.594 37.435 38.000 0.048 0.000 1.060 392 I HN 0.476 nan 8.210 nan 0.000 0.418 393 E N 1.457 121.643 120.200 -0.024 0.000 2.077 393 E HA -0.258 4.092 4.350 0.000 0.000 0.193 393 E C 2.447 179.054 176.600 0.012 0.000 0.989 393 E CA 1.976 58.385 56.400 0.015 0.000 0.800 393 E CB -1.005 28.694 29.700 -0.002 0.000 0.746 393 E HN 0.581 nan 8.360 nan 0.000 0.452 394 K N -0.032 120.325 120.400 -0.071 0.000 2.103 394 K HA -0.119 4.201 4.320 0.000 0.000 0.207 394 K C 2.134 178.773 176.600 0.065 0.000 1.048 394 K CA 1.637 57.895 56.287 -0.049 0.000 0.930 394 K CB -1.187 31.242 32.500 -0.119 0.000 0.716 394 K HN 0.772 nan 8.250 nan 0.000 0.444 395 Y N 0.075 120.387 120.300 0.019 0.000 2.220 395 Y HA -0.188 4.362 4.550 0.000 0.000 0.291 395 Y C 3.041 178.977 175.900 0.060 0.000 1.129 395 Y CA 0.894 58.987 58.100 -0.012 0.000 1.161 395 Y CB 0.098 38.605 38.460 0.078 0.000 0.997 395 Y HN 0.398 nan 8.280 nan 0.000 0.522 396 Q N 0.788 120.791 119.800 0.338 0.000 2.014 396 Q HA -0.260 4.080 4.340 0.000 0.000 0.207 396 Q C 1.590 177.735 176.000 0.241 0.000 0.993 396 Q CA 2.156 58.156 55.803 0.329 0.000 0.850 396 Q CB -0.114 28.762 28.738 0.230 0.000 0.916 396 Q HN 0.417 nan 8.270 nan 0.000 0.417 397 D N -0.505 119.982 120.400 0.144 0.000 2.149 397 D HA -0.151 4.489 4.640 0.000 0.000 0.198 397 D C 1.933 178.267 176.300 0.056 0.000 0.990 397 D CA 1.435 55.495 54.000 0.100 0.000 0.839 397 D CB -0.355 40.480 40.800 0.059 0.000 0.948 397 D HN 0.231 nan 8.370 nan 0.000 0.460 398 S N -0.636 115.068 115.700 0.007 0.000 2.383 398 S HA -0.132 4.338 4.470 0.000 0.000 0.227 398 S C 2.021 176.538 174.600 -0.139 0.000 1.026 398 S CA 0.661 58.798 58.200 -0.104 0.000 0.981 398 S CB -0.463 62.633 63.200 -0.173 0.000 0.818 398 S HN 0.192 nan 8.310 nan 0.000 0.472 399 F N 1.335 121.333 119.950 0.080 0.000 2.084 399 F HA 0.074 4.601 4.527 0.000 0.000 0.296 399 F C 2.263 178.161 175.800 0.164 0.000 1.111 399 F CA 1.131 59.184 58.000 0.087 0.000 1.224 399 F CB -0.350 38.711 39.000 0.102 0.000 0.991 399 F HN 0.164 nan 8.300 nan 0.000 0.471 400 L N -0.550 120.904 121.223 0.385 0.000 2.043 400 L HA -0.262 4.079 4.340 0.000 0.000 0.212 400 L C 2.367 179.326 176.870 0.149 0.000 1.075 400 L CA 0.848 55.930 54.840 0.403 0.000 0.752 400 L CB -0.622 41.648 42.059 0.352 0.000 0.891 400 L HN 0.200 nan 8.230 nan 0.000 0.432 401 L N -0.257 120.959 121.223 -0.013 0.000 2.027 401 L HA -0.111 4.229 4.340 0.000 0.000 0.206 401 L C 2.670 179.264 176.870 -0.460 0.000 1.074 401 L CA 1.922 56.578 54.840 -0.307 0.000 0.745 401 L CB -0.671 41.243 42.059 -0.242 0.000 0.898 401 L HN 0.150 nan 8.230 nan 0.000 0.433 402 A N -1.098 121.614 122.820 -0.181 0.000 1.940 402 A HA -0.289 4.031 4.320 0.000 0.000 0.219 402 A C 2.409 180.012 177.584 0.031 0.000 1.176 402 A CA 2.037 54.012 52.037 -0.104 0.000 0.631 402 A CB -1.146 17.826 19.000 -0.047 0.000 0.814 402 A HN 0.569 nan 8.150 nan 0.000 0.446 403 F N 0.122 120.039 119.950 -0.056 0.000 2.084 403 F HA -0.163 4.365 4.527 0.000 0.000 0.296 403 F C 2.429 178.142 175.800 -0.145 0.000 1.111 403 F CA 1.583 59.620 58.000 0.062 0.000 1.224 403 F CB -0.077 39.087 39.000 0.275 0.000 0.991 403 F HN 0.442 nan 8.300 nan 0.000 0.471 404 E N -0.171 119.702 120.200 -0.545 0.000 2.070 404 E HA -0.323 4.027 4.350 0.000 0.000 0.197 404 E C 1.822 178.241 176.600 -0.300 0.000 1.004 404 E CA 2.145 57.938 56.400 -1.011 0.000 0.805 404 E CB -0.462 28.470 29.700 -1.280 0.000 0.744 404 E HN 0.630 nan 8.360 nan 0.000 0.451 405 H N -1.932 117.014 119.070 -0.207 0.000 2.387 405 H HA -0.142 4.414 4.556 0.000 0.000 0.299 405 H C 1.867 177.152 175.328 -0.072 0.000 1.090 405 H CA 1.042 57.004 56.048 -0.144 0.000 1.332 405 H CB -0.080 29.582 29.762 -0.167 0.000 1.386 405 H HN 0.281 nan 8.280 nan 0.000 0.516 406 Y N 1.137 121.434 120.300 -0.005 0.000 2.224 406 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 406 Y C 2.171 178.196 175.900 0.208 0.000 1.146 406 Y CA 1.136 59.254 58.100 0.029 0.000 1.182 406 Y CB -0.268 38.223 38.460 0.053 0.000 0.983 406 Y HN 0.079 nan 8.280 nan 0.000 0.524 407 I N 0.143 120.843 120.570 0.216 0.000 2.394 407 I HA -0.318 3.853 4.170 0.000 0.000 0.251 407 I C 1.872 177.980 176.117 -0.014 0.000 1.136 407 I CA 1.046 62.441 61.300 0.158 0.000 1.425 407 I CB -0.399 37.797 38.000 0.328 0.000 1.079 407 I HN 0.251 nan 8.210 nan 0.000 0.425 408 N N 0.267 118.959 118.700 -0.012 0.000 2.104 408 N HA -0.275 4.465 4.740 0.000 0.000 0.190 408 N C 1.810 177.295 175.510 -0.040 0.000 1.024 408 N CA 1.483 54.512 53.050 -0.035 0.000 0.853 408 N CB -0.629 37.852 38.487 -0.010 0.000 1.008 408 N HN 0.451 nan 8.380 nan 0.000 0.424 409 Y N 1.776 121.983 120.300 -0.155 0.000 2.274 409 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 409 Y C 2.103 177.861 175.900 -0.236 0.000 1.145 409 Y CA 1.327 59.340 58.100 -0.144 0.000 1.203 409 Y CB 0.092 38.505 38.460 -0.079 0.000 0.984 409 Y HN -0.085 nan 8.280 nan 0.000 0.533 410 R N 0.809 121.068 120.500 -0.402 0.000 2.119 410 R HA -0.046 4.294 4.340 0.000 0.000 0.222 410 R C 0.441 176.385 176.300 -0.593 0.000 1.088 410 R CA 0.939 56.678 56.100 -0.603 0.000 0.984 410 R CB -0.301 29.612 30.300 -0.644 0.000 0.884 410 R HN 0.293 nan 8.270 nan 0.000 0.447 411 K N 1.214 121.327 120.400 -0.478 0.000 3.244 411 K HA -0.145 4.175 4.320 0.000 0.000 0.270 411 K C -0.681 175.546 176.600 -0.622 0.000 1.016 411 K CA 0.287 56.302 56.287 -0.452 0.000 0.754 411 K CB -1.182 31.132 32.500 -0.310 0.000 1.326 411 K HN 0.354 nan 8.250 nan 0.000 0.465 412 H N 0.420 119.157 119.070 -0.556 0.000 3.016 412 H HA -0.049 4.507 4.556 0.000 0.000 0.345 412 H C 0.507 175.411 175.328 -0.707 0.000 1.066 412 H CA 0.821 56.484 56.048 -0.642 0.000 1.390 412 H CB 0.362 29.413 29.762 -1.186 0.000 1.344 412 H HN 0.232 nan 8.280 nan 0.000 0.605 413 H N 1.053 120.096 119.070 -0.046 0.000 2.483 413 H HA 0.354 4.911 4.556 0.000 0.000 0.224 413 H C -0.656 174.669 175.328 -0.005 0.000 1.690 413 H CA -0.174 55.857 56.048 -0.028 0.000 1.217 413 H CB 0.072 29.816 29.762 -0.029 0.000 1.619 413 H HN 0.093 nan 8.280 nan 0.000 0.528 414 V N 0.972 120.883 119.914 -0.005 0.000 2.668 414 V HA 0.107 4.227 4.120 0.000 0.000 0.304 414 V C 0.234 176.380 176.094 0.088 0.000 1.071 414 V CA -1.001 61.333 62.300 0.056 0.000 0.894 414 V CB 2.208 34.094 31.823 0.105 0.000 1.008 414 V HN 0.432 nan 8.190 nan 0.000 0.425 415 T N 4.157 118.766 114.554 0.092 0.000 2.916 415 T HA 0.171 4.521 4.350 0.000 0.000 0.303 415 T C 0.685 175.504 174.700 0.199 0.000 1.025 415 T CA 0.613 62.788 62.100 0.124 0.000 1.142 415 T CB -0.248 68.702 68.868 0.137 0.000 0.947 415 T HN 0.869 nan 8.240 nan 0.000 0.544 416 H N 2.792 121.920 119.070 0.097 0.000 2.692 416 H HA -0.180 4.376 4.556 0.000 0.000 0.316 416 H C 0.558 175.967 175.328 0.135 0.000 1.176 416 H CA 0.784 56.897 56.048 0.108 0.000 1.142 416 H CB -1.399 28.399 29.762 0.059 0.000 1.475 416 H HN 0.773 nan 8.280 nan 0.000 0.423 417 F N -0.502 119.499 119.950 0.086 0.000 2.102 417 F HA -0.202 4.326 4.527 0.000 0.000 0.298 417 F C 2.423 178.332 175.800 0.182 0.000 1.105 417 F CA 2.168 60.211 58.000 0.072 0.000 1.239 417 F CB -0.263 38.776 39.000 0.065 0.000 0.991 417 F HN 0.489 nan 8.300 nan 0.000 0.474 418 W N 2.180 123.559 121.300 0.132 0.000 2.315 418 W HA -0.215 4.446 4.660 0.000 0.000 0.323 418 W C -0.853 175.630 176.519 -0.059 0.000 1.233 418 W CA 1.674 59.019 57.345 -0.001 0.000 1.267 418 W CB -1.715 27.759 29.460 0.024 0.000 1.160 418 W HN 0.001 nan 8.180 nan 0.000 0.474 419 P HA -0.166 nan 4.420 nan 0.000 0.220 419 P C 1.310 178.490 177.300 -0.199 0.000 1.148 419 P CA 2.229 65.216 63.100 -0.188 0.000 0.803 419 P CB -0.287 31.433 31.700 0.032 0.000 0.782 420 K N -1.000 119.331 120.400 -0.114 0.000 2.057 420 K HA -0.089 4.231 4.320 0.000 0.000 0.206 420 K C 1.879 178.392 176.600 -0.145 0.000 1.050 420 K CA 0.960 57.210 56.287 -0.061 0.000 0.935 420 K CB -0.896 31.628 32.500 0.040 0.000 0.715 420 K HN 0.083 nan 8.250 nan 0.000 0.439 421 L N 1.684 122.730 121.223 -0.296 0.000 2.056 421 L HA -0.093 4.247 4.340 0.000 0.000 0.207 421 L C 2.079 178.653 176.870 -0.494 0.000 1.078 421 L CA 1.418 55.996 54.840 -0.436 0.000 0.749 421 L CB -0.743 41.014 42.059 -0.503 0.000 0.901 421 L HN 0.143 nan 8.230 nan 0.000 0.433 422 L N -1.707 119.129 121.223 -0.644 0.000 2.129 422 L HA -0.291 4.049 4.340 0.000 0.000 0.212 422 L C 2.550 179.229 176.870 -0.318 0.000 1.087 422 L CA 1.322 55.844 54.840 -0.530 0.000 0.757 422 L CB -0.527 41.193 42.059 -0.565 0.000 0.896 422 L HN 0.306 nan 8.230 nan 0.000 0.434 423 M N -0.640 118.800 119.600 -0.267 0.000 2.213 423 M HA -0.173 4.307 4.480 0.000 0.000 0.263 423 M C 2.155 178.341 176.300 -0.191 0.000 1.062 423 M CA 1.399 56.588 55.300 -0.186 0.000 1.105 423 M CB -0.239 32.276 32.600 -0.140 0.000 1.385 423 M HN 0.127 nan 8.290 nan 0.000 0.417 424 K N -0.031 120.217 120.400 -0.253 0.000 2.147 424 K HA -0.056 4.264 4.320 0.000 0.000 0.205 424 K C 1.939 178.419 176.600 -0.199 0.000 1.049 424 K CA 1.066 57.197 56.287 -0.260 0.000 0.936 424 K CB -0.842 31.436 32.500 -0.371 0.000 0.722 424 K HN 0.260 nan 8.250 nan 0.000 0.446 425 V N 1.570 121.370 119.914 -0.190 0.000 2.261 425 V HA -0.240 3.880 4.120 0.000 0.000 0.246 425 V C 2.234 178.263 176.094 -0.109 0.000 1.047 425 V CA 2.217 64.435 62.300 -0.137 0.000 1.015 425 V CB -0.823 30.923 31.823 -0.128 0.000 0.642 425 V HN 0.347 nan 8.190 nan 0.000 0.446 426 T N -0.258 114.230 114.554 -0.110 0.000 2.699 426 T HA -0.223 4.127 4.350 0.000 0.000 0.268 426 T C 1.608 176.262 174.700 -0.076 0.000 1.036 426 T CA 1.806 63.856 62.100 -0.082 0.000 1.147 426 T CB -0.418 68.401 68.868 -0.082 0.000 0.862 426 T HN 0.503 nan 8.240 nan 0.000 0.446 427 D N 0.957 121.299 120.400 -0.097 0.000 2.144 427 D HA 0.014 4.654 4.640 0.000 0.000 0.200 427 D C 2.111 178.362 176.300 -0.082 0.000 0.978 427 D CA 0.657 54.605 54.000 -0.088 0.000 0.833 427 D CB -0.340 40.395 40.800 -0.108 0.000 0.961 427 D HN 0.331 nan 8.370 nan 0.000 0.470 428 L N 0.239 121.404 121.223 -0.097 0.000 2.093 428 L HA -0.067 4.273 4.340 0.000 0.000 0.208 428 L C 2.573 179.410 176.870 -0.055 0.000 1.085 428 L CA 0.859 55.646 54.840 -0.088 0.000 0.755 428 L CB -0.139 41.855 42.059 -0.108 0.000 0.904 428 L HN -0.110 nan 8.230 nan 0.000 0.435 429 R N -0.956 119.515 120.500 -0.048 0.000 2.081 429 R HA -0.143 4.197 4.340 0.000 0.000 0.235 429 R C 2.313 178.607 176.300 -0.009 0.000 1.131 429 R CA 1.272 57.358 56.100 -0.023 0.000 0.960 429 R CB -0.186 30.100 30.300 -0.023 0.000 0.856 429 R HN 0.204 nan 8.270 nan 0.000 0.436 430 M N 0.141 119.730 119.600 -0.019 0.000 2.117 430 M HA -0.122 4.358 4.480 0.000 0.000 0.262 430 M C 2.244 178.546 176.300 0.003 0.000 1.065 430 M CA 1.513 56.808 55.300 -0.009 0.000 1.114 430 M CB -0.646 31.942 32.600 -0.020 0.000 1.361 430 M HN 0.138 nan 8.290 nan 0.000 0.408 431 I N -0.323 120.240 120.570 -0.012 0.000 2.208 431 I HA -0.235 3.935 4.170 0.000 0.000 0.245 431 I C 2.473 178.610 176.117 0.034 0.000 1.097 431 I CA 1.410 62.708 61.300 -0.002 0.000 1.363 431 I CB -0.849 37.127 38.000 -0.040 0.000 1.051 431 I HN 0.342 nan 8.210 nan 0.000 0.413 432 G N 0.360 109.181 108.800 0.035 0.000 2.453 432 G HA2 -0.278 3.683 3.960 0.000 0.000 0.215 432 G HA3 -0.278 3.683 3.960 0.000 0.000 0.215 432 G C 1.862 176.825 174.900 0.104 0.000 1.201 432 G CA 0.878 46.032 45.100 0.090 0.000 0.784 432 G HN 0.494 nan 8.290 nan 0.000 0.545 433 A N -0.199 122.657 122.820 0.060 0.000 1.892 433 A HA -0.185 4.135 4.320 0.000 0.000 0.218 433 A C 2.600 180.210 177.584 0.043 0.000 1.188 433 A CA 2.017 54.080 52.037 0.043 0.000 0.631 433 A CB -1.285 17.730 19.000 0.025 0.000 0.822 433 A HN 0.526 nan 8.150 nan 0.000 0.447 434 C N -1.171 118.162 119.300 0.054 0.000 2.435 434 C HA -0.109 4.351 4.460 0.000 0.000 0.279 434 C C 2.594 177.645 174.990 0.101 0.000 1.321 434 C CA 1.211 60.268 59.018 0.064 0.000 1.752 434 C CB -1.528 26.247 27.740 0.058 0.000 1.959 434 C HN 0.758 nan 8.230 nan 0.000 0.500 435 H N 0.224 119.294 119.070 -0.001 0.000 2.389 435 H HA -0.069 4.487 4.556 0.000 0.000 0.299 435 H C 2.281 177.590 175.328 -0.032 0.000 1.081 435 H CA 1.478 57.511 56.048 -0.025 0.000 1.345 435 H CB -0.107 29.601 29.762 -0.091 0.000 1.393 435 H HN 0.501 nan 8.280 nan 0.000 0.520 436 A N 0.391 123.112 122.820 -0.166 0.000 1.917 436 A HA -0.235 4.085 4.320 0.000 0.000 0.219 436 A C 2.716 180.246 177.584 -0.090 0.000 1.182 436 A CA 2.143 54.083 52.037 -0.162 0.000 0.633 436 A CB -1.044 17.934 19.000 -0.036 0.000 0.819 436 A HN 0.532 nan 8.150 nan 0.000 0.448 437 S N -1.153 114.509 115.700 -0.063 0.000 2.387 437 S HA -0.128 4.342 4.470 0.000 0.000 0.226 437 S C 2.118 176.653 174.600 -0.109 0.000 1.026 437 S CA 0.909 59.046 58.200 -0.105 0.000 0.972 437 S CB -0.350 62.807 63.200 -0.073 0.000 0.814 437 S HN 0.520 nan 8.310 nan 0.000 0.477 438 R N 0.050 120.570 120.500 0.033 0.000 2.148 438 R HA 0.020 4.360 4.340 0.000 0.000 0.227 438 R C 1.824 178.193 176.300 0.116 0.000 1.103 438 R CA 0.883 57.075 56.100 0.153 0.000 0.983 438 R CB -1.138 29.298 30.300 0.228 0.000 0.874 438 R HN 0.595 nan 8.270 nan 0.000 0.451 439 F N 1.169 121.012 119.950 -0.179 0.000 2.259 439 F HA -0.030 4.497 4.527 0.000 0.000 0.298 439 F C 1.932 177.670 175.800 -0.103 0.000 1.088 439 F CA 0.869 58.761 58.000 -0.179 0.000 1.358 439 F CB -0.129 38.618 39.000 -0.421 0.000 1.040 439 F HN -0.137 nan 8.300 nan 0.000 0.505 440 L N -0.675 120.445 121.223 -0.172 0.000 2.005 440 L HA -0.231 4.109 4.340 0.000 0.000 0.207 440 L C 2.433 179.185 176.870 -0.196 0.000 1.072 440 L CA 1.735 56.426 54.840 -0.248 0.000 0.744 440 L CB -1.180 40.745 42.059 -0.223 0.000 0.895 440 L HN 0.139 nan 8.230 nan 0.000 0.433 441 H N -0.897 118.122 119.070 -0.087 0.000 2.426 441 H HA -0.207 4.349 4.556 0.000 0.000 0.298 441 H C 2.353 177.626 175.328 -0.091 0.000 1.107 441 H CA 1.500 57.508 56.048 -0.067 0.000 1.298 441 H CB -0.044 29.703 29.762 -0.025 0.000 1.377 441 H HN 0.309 nan 8.280 nan 0.000 0.519 442 M N 0.066 119.661 119.600 -0.009 0.000 2.160 442 M HA -0.127 4.353 4.480 0.000 0.000 0.264 442 M C 2.050 178.310 176.300 -0.067 0.000 1.073 442 M CA 0.908 56.190 55.300 -0.031 0.000 1.142 442 M CB 0.145 32.798 32.600 0.088 0.000 1.358 442 M HN 0.057 nan 8.290 nan 0.000 0.422 443 K N 0.395 120.617 120.400 -0.296 0.000 2.077 443 K HA -0.160 4.160 4.320 0.000 0.000 0.213 443 K C 1.906 178.406 176.600 -0.167 0.000 1.051 443 K CA 1.446 57.521 56.287 -0.353 0.000 0.929 443 K CB -1.229 31.002 32.500 -0.447 0.000 0.715 443 K HN 0.268 nan 8.250 nan 0.000 0.451 444 V N 1.106 120.951 119.914 -0.114 0.000 2.283 444 V HA -0.225 3.895 4.120 0.000 0.000 0.243 444 V C 2.756 178.822 176.094 -0.045 0.000 1.039 444 V CA 2.429 64.692 62.300 -0.062 0.000 1.016 444 V CB -1.028 30.776 31.823 -0.031 0.000 0.650 444 V HN 0.530 nan 8.190 nan 0.000 0.449 445 E N -0.498 119.675 120.200 -0.045 0.000 1.977 445 E HA -0.216 4.134 4.350 0.000 0.000 0.201 445 E C 1.342 177.899 176.600 -0.072 0.000 0.976 445 E CA 1.326 57.690 56.400 -0.061 0.000 0.868 445 E CB -1.199 28.456 29.700 -0.076 0.000 0.816 445 E HN 0.650 nan 8.360 nan 0.000 0.522 446 C N 1.783 120.999 119.300 -0.140 0.000 2.812 446 C HA 0.208 4.668 4.460 0.000 0.000 0.395 446 C C -1.018 174.015 174.990 0.072 0.000 1.256 446 C CA -0.429 58.509 59.018 -0.133 0.000 1.962 446 C CB -0.107 27.355 27.740 -0.462 0.000 2.701 446 C HN 0.614 nan 8.230 nan 0.000 0.702 447 P HA -0.004 nan 4.420 nan 0.000 0.237 447 P C 0.915 178.330 177.300 0.191 0.000 1.312 447 P CA 1.433 64.633 63.100 0.167 0.000 0.731 447 P CB 0.132 31.944 31.700 0.186 0.000 0.990 448 T N -3.975 110.695 114.554 0.193 0.000 2.980 448 T HA 0.102 4.453 4.350 0.000 0.000 0.252 448 T C 1.591 176.520 174.700 0.383 0.000 0.962 448 T CA 0.501 62.697 62.100 0.159 0.000 0.932 448 T CB -0.458 68.404 68.868 -0.010 0.000 1.188 448 T HN 0.264 nan 8.240 nan 0.000 0.500 449 E N 1.359 121.730 120.200 0.285 0.000 2.427 449 E HA 0.396 4.747 4.350 0.000 0.000 0.196 449 E C 2.076 178.842 176.600 0.276 0.000 1.028 449 E CA 0.929 57.468 56.400 0.232 0.000 0.864 449 E CB -1.275 28.511 29.700 0.143 0.000 0.813 449 E HN 0.639 nan 8.360 nan 0.000 0.514 450 L N -1.388 120.063 121.223 0.380 0.000 2.554 450 L HA 0.545 4.885 4.340 0.000 0.000 0.226 450 L C 0.985 178.000 176.870 0.242 0.000 1.137 450 L CA 0.462 55.480 54.840 0.297 0.000 0.863 450 L CB -0.834 41.433 42.059 0.347 0.000 0.985 450 L HN 0.363 nan 8.230 nan 0.000 0.451 451 F N 0.630 120.779 119.950 0.333 0.000 2.388 451 F HA 0.610 5.137 4.527 0.000 0.000 0.358 451 F C -1.935 174.059 175.800 0.323 0.000 1.122 451 F CA -3.340 54.923 58.000 0.439 0.000 1.056 451 F CB 0.864 40.149 39.000 0.475 0.000 1.155 451 F HN -0.086 nan 8.300 nan 0.000 0.461 452 P HA 0.076 nan 4.420 nan 0.000 0.267 452 P C -2.121 175.384 177.300 0.341 0.000 1.200 452 P CA -1.004 62.262 63.100 0.277 0.000 0.772 452 P CB 0.415 32.207 31.700 0.153 0.000 0.855 453 P HA -0.099 nan 4.420 nan 0.000 0.220 453 P C 1.302 178.707 177.300 0.175 0.000 1.148 453 P CA 0.617 63.831 63.100 0.189 0.000 0.803 453 P CB -0.024 31.750 31.700 0.123 0.000 0.782 454 L N -1.646 119.681 121.223 0.173 0.000 2.072 454 L HA -0.045 4.295 4.340 0.000 0.000 0.205 454 L C 2.128 179.120 176.870 0.202 0.000 1.079 454 L CA 1.531 56.453 54.840 0.137 0.000 0.752 454 L CB -1.485 40.635 42.059 0.101 0.000 0.906 454 L HN -0.136 nan 8.230 nan 0.000 0.436 455 F N -0.029 120.010 119.950 0.149 0.000 2.091 455 F HA -0.280 4.247 4.527 0.000 0.000 0.299 455 F C 2.179 178.149 175.800 0.283 0.000 1.103 455 F CA 1.840 60.017 58.000 0.296 0.000 1.228 455 F CB -0.594 38.656 39.000 0.417 0.000 0.984 455 F HN 0.054 nan 8.300 nan 0.000 0.477 456 L N -0.517 120.902 121.223 0.326 0.000 2.056 456 L HA -0.179 4.162 4.340 0.000 0.000 0.207 456 L C 2.358 179.245 176.870 0.029 0.000 1.078 456 L CA 1.549 56.483 54.840 0.158 0.000 0.749 456 L CB -0.741 41.415 42.059 0.163 0.000 0.901 456 L HN 0.126 nan 8.230 nan 0.000 0.433 457 E N -0.392 119.823 120.200 0.024 0.000 2.152 457 E HA -0.140 4.210 4.350 0.000 0.000 0.192 457 E C 2.269 178.789 176.600 -0.133 0.000 0.983 457 E CA 0.890 57.271 56.400 -0.032 0.000 0.818 457 E CB 0.109 29.802 29.700 -0.010 0.000 0.758 457 E HN 0.282 nan 8.360 nan 0.000 0.467 458 V N 0.170 119.932 119.914 -0.253 0.000 2.407 458 V HA -0.165 3.955 4.120 0.000 0.000 0.245 458 V C 1.568 177.266 176.094 -0.660 0.000 1.041 458 V CA 1.545 63.524 62.300 -0.535 0.000 1.040 458 V CB -0.284 31.003 31.823 -0.893 0.000 0.671 458 V HN 0.218 nan 8.190 nan 0.000 0.455 459 F N -0.195 119.571 119.950 -0.308 0.000 2.746 459 F HA 0.525 5.053 4.527 0.000 0.000 0.297 459 F C 1.035 176.559 175.800 -0.459 0.000 1.113 459 F CA 0.771 58.420 58.000 -0.585 0.000 1.367 459 F CB 0.180 38.422 39.000 -1.264 0.000 1.111 459 F HN 0.275 nan 8.300 nan 0.000 0.590 460 E N 0.000 120.150 120.200 -0.084 0.000 2.725 460 E HA 0.000 4.350 4.350 0.000 0.000 0.291 460 E CA 0.000 56.412 56.400 0.019 0.000 0.976 460 E CB 0.000 29.719 29.700 0.031 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440