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 1s9h_1_B DATA FIRST_RESID 224 DATA SEQUENCE GMELVGWLVD KGITSEKQWI QEDQASYISF NAASNSRSQI KAALDNAGKI DATA SEQUENCE MSLTKTAPDY LVGQQPVEDI SSNRIYKILE LNGYDPQYAA SVFLGWATKK DATA SEQUENCE FGKRNTIWLF GPATTGKTNI AEAIAHTVPF YGCVNWTNEN FPFNDCVDKM DATA SEQUENCE VIWWEEGKMT AKVVESAKAI LGGSKVRVDQ KCKSSAQIDP TPVIVTSNTN DATA SEQUENCE MCAVIDGNST TFEHQQPLQD RMFKFELTRR LDHDFGKVTK QEVKDFFRWA DATA SEQUENCE KDHVVEVEHE FYVKKGG 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 224 G HA2 0.000 nan 3.960 nan 0.000 0.244 224 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 224 G C 0.000 174.946 174.900 0.077 0.000 0.946 224 G CA 0.000 45.165 45.100 0.108 0.000 0.502 225 M N 1.168 120.809 119.600 0.069 0.000 2.163 225 M HA -0.081 4.398 4.480 -0.003 0.000 0.258 225 M C 2.142 178.479 176.300 0.062 0.000 1.071 225 M CA 2.312 57.645 55.300 0.055 0.000 1.093 225 M CB -1.012 31.617 32.600 0.048 0.000 1.285 225 M HN 0.372 nan 8.290 nan 0.000 0.420 226 E N 0.430 120.677 120.200 0.078 0.000 2.153 226 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 226 E C 1.861 178.525 176.600 0.107 0.000 0.988 226 E CA 0.936 57.390 56.400 0.089 0.000 0.811 226 E CB -0.235 29.518 29.700 0.089 0.000 0.746 226 E HN 0.311 nan 8.360 nan 0.000 0.466 227 L N -0.400 120.877 121.223 0.091 0.000 2.005 227 L HA -0.107 4.231 4.340 -0.003 0.000 0.207 227 L C 2.213 179.090 176.870 0.010 0.000 1.072 227 L CA 1.464 56.310 54.840 0.011 0.000 0.744 227 L CB -0.715 41.260 42.059 -0.141 0.000 0.895 227 L HN 0.096 nan 8.230 nan 0.000 0.433 228 V N 0.358 120.269 119.914 -0.006 0.000 2.332 228 V HA -0.269 3.850 4.120 -0.003 0.000 0.248 228 V C 2.628 178.720 176.094 -0.003 0.000 1.055 228 V CA 1.858 64.144 62.300 -0.022 0.000 1.038 228 V CB -1.746 30.075 31.823 -0.004 0.000 0.651 228 V HN 0.659 nan 8.190 nan 0.000 0.450 229 G N -1.496 107.328 108.800 0.039 0.000 2.446 229 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.217 229 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.217 229 G C 1.345 176.278 174.900 0.056 0.000 1.168 229 G CA 0.887 46.015 45.100 0.046 0.000 0.771 229 G HN 0.639 nan 8.290 nan 0.000 0.551 230 W N 1.249 122.496 121.300 -0.089 0.000 2.379 230 W HA 0.038 4.696 4.660 -0.003 0.000 0.307 230 W C 2.382 178.804 176.519 -0.162 0.000 1.200 230 W CA 1.220 58.502 57.345 -0.106 0.000 1.297 230 W CB -0.377 29.012 29.460 -0.118 0.000 1.140 230 W HN 0.122 nan 8.180 nan 0.000 0.507 231 L N -0.201 120.916 121.223 -0.176 0.000 2.012 231 L HA -0.287 4.051 4.340 -0.003 0.000 0.210 231 L C 2.280 178.936 176.870 -0.356 0.000 1.073 231 L CA 1.537 56.121 54.840 -0.427 0.000 0.748 231 L CB -1.408 40.471 42.059 -0.302 0.000 0.891 231 L HN -0.122 nan 8.230 nan 0.000 0.431 232 V N -0.018 119.786 119.914 -0.184 0.000 2.358 232 V HA -0.310 3.809 4.120 -0.003 0.000 0.246 232 V C 2.165 178.239 176.094 -0.034 0.000 1.047 232 V CA 2.141 64.392 62.300 -0.082 0.000 1.035 232 V CB -0.504 31.307 31.823 -0.019 0.000 0.658 232 V HN 0.520 nan 8.190 nan 0.000 0.452 233 D N -0.151 120.178 120.400 -0.119 0.000 2.144 233 D HA -0.174 4.465 4.640 -0.003 0.000 0.199 233 D C 2.065 178.277 176.300 -0.146 0.000 0.984 233 D CA 1.048 54.980 54.000 -0.113 0.000 0.834 233 D CB 0.034 40.756 40.800 -0.129 0.000 0.955 233 D HN 0.161 nan 8.370 nan 0.000 0.465 234 K N -0.577 119.581 120.400 -0.404 0.000 2.400 234 K HA 0.195 4.513 4.320 -0.003 0.000 0.194 234 K C 1.285 177.699 176.600 -0.310 0.000 1.033 234 K CA 0.787 56.800 56.287 -0.456 0.000 1.021 234 K CB 0.327 32.239 32.500 -0.981 0.000 0.808 234 K HN 0.263 nan 8.250 nan 0.000 0.505 235 G N 2.101 110.721 108.800 -0.300 0.000 2.182 235 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.248 235 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.248 235 G C -0.016 174.580 174.900 -0.507 0.000 1.042 235 G CA -0.112 44.642 45.100 -0.576 0.000 0.775 235 G HN 0.267 nan 8.290 nan 0.000 0.501 236 I N 0.772 121.066 120.570 -0.459 0.000 2.312 236 I HA 0.283 4.451 4.170 -0.003 0.000 0.291 236 I C 1.418 177.334 176.117 -0.335 0.000 1.031 236 I CA -0.094 60.973 61.300 -0.389 0.000 1.293 236 I CB 1.417 39.143 38.000 -0.456 0.000 1.403 236 I HN 0.104 nan 8.210 nan 0.000 0.484 237 T N 3.172 117.532 114.554 -0.324 0.000 3.034 237 T HA 0.084 4.433 4.350 -0.003 0.000 0.248 237 T C 0.653 175.302 174.700 -0.086 0.000 1.040 237 T CA 0.395 62.316 62.100 -0.299 0.000 1.107 237 T CB 0.285 68.761 68.868 -0.654 0.000 0.932 237 T HN 0.746 nan 8.240 nan 0.000 0.474 238 S N -0.213 115.466 115.700 -0.035 0.000 2.697 238 S HA 0.476 4.945 4.470 -0.003 0.000 0.289 238 S C 0.436 175.125 174.600 0.149 0.000 1.149 238 S CA -0.901 57.337 58.200 0.063 0.000 0.850 238 S CB 1.732 64.953 63.200 0.034 0.000 1.151 238 S HN 0.164 nan 8.310 nan 0.000 0.491 239 E N 0.615 120.908 120.200 0.156 0.000 2.110 239 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 239 E C 1.706 178.263 176.600 -0.071 0.000 0.988 239 E CA 1.051 57.521 56.400 0.117 0.000 0.804 239 E CB -0.157 29.571 29.700 0.047 0.000 0.745 239 E HN 0.665 nan 8.360 nan 0.000 0.458 240 K N 1.290 121.660 120.400 -0.050 0.000 2.009 240 K HA -0.235 4.083 4.320 -0.003 0.000 0.210 240 K C 2.161 178.735 176.600 -0.043 0.000 1.049 240 K CA 1.633 57.872 56.287 -0.080 0.000 0.929 240 K CB 0.055 32.525 32.500 -0.050 0.000 0.714 240 K HN 0.045 nan 8.250 nan 0.000 0.440 241 Q N -0.767 119.030 119.800 -0.006 0.000 2.170 241 Q HA -0.192 4.146 4.340 -0.003 0.000 0.203 241 Q C 1.803 177.862 176.000 0.099 0.000 0.976 241 Q CA 1.294 57.093 55.803 -0.008 0.000 0.858 241 Q CB -0.215 28.480 28.738 -0.072 0.000 0.907 241 Q HN 0.486 nan 8.270 nan 0.000 0.433 242 W N 1.381 122.641 121.300 -0.066 0.000 2.355 242 W HA -0.135 4.523 4.660 -0.003 0.000 0.309 242 W C 1.588 178.125 176.519 0.030 0.000 1.206 242 W CA 1.113 58.484 57.345 0.044 0.000 1.284 242 W CB -0.490 29.051 29.460 0.136 0.000 1.145 242 W HN 0.092 nan 8.180 nan 0.000 0.502 243 I N 0.461 121.053 120.570 0.037 0.000 2.394 243 I HA -0.332 3.837 4.170 -0.003 0.000 0.251 243 I C 2.413 178.541 176.117 0.018 0.000 1.136 243 I CA 1.353 62.585 61.300 -0.113 0.000 1.425 243 I CB -0.522 37.275 38.000 -0.339 0.000 1.079 243 I HN 0.028 nan 8.210 nan 0.000 0.425 244 Q N 0.090 119.905 119.800 0.025 0.000 2.230 244 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 244 Q C 1.971 178.009 176.000 0.065 0.000 0.963 244 Q CA 1.347 57.161 55.803 0.019 0.000 0.866 244 Q CB 0.021 28.745 28.738 -0.024 0.000 0.931 244 Q HN 0.410 nan 8.270 nan 0.000 0.452 245 E N 0.705 120.982 120.200 0.128 0.000 2.140 245 E HA -0.070 4.279 4.350 -0.003 0.000 0.191 245 E C -0.075 176.674 176.600 0.248 0.000 0.973 245 E CA 0.762 57.254 56.400 0.153 0.000 0.829 245 E CB 0.635 30.401 29.700 0.111 0.000 0.781 245 E HN 0.001 nan 8.360 nan 0.000 0.466 246 D N -0.046 120.569 120.400 0.357 0.000 2.445 246 D HA 0.029 4.668 4.640 -0.003 0.000 0.236 246 D C -0.054 176.431 176.300 0.307 0.000 1.315 246 D CA -0.099 54.116 54.000 0.359 0.000 0.924 246 D CB 0.316 41.423 40.800 0.511 0.000 1.447 246 D HN 0.144 nan 8.370 nan 0.000 0.532 247 Q N 1.487 121.393 119.800 0.177 0.000 2.096 247 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 247 Q C 1.810 177.882 176.000 0.120 0.000 0.982 247 Q CA 1.931 57.807 55.803 0.121 0.000 0.850 247 Q CB 0.269 29.049 28.738 0.069 0.000 0.901 247 Q HN 0.552 nan 8.270 nan 0.000 0.422 248 A N -0.159 122.724 122.820 0.106 0.000 1.933 248 A HA -0.186 4.133 4.320 -0.003 0.000 0.218 248 A C 2.103 179.730 177.584 0.071 0.000 1.175 248 A CA 1.745 53.823 52.037 0.068 0.000 0.628 248 A CB -0.736 18.297 19.000 0.055 0.000 0.814 248 A HN 0.438 nan 8.150 nan 0.000 0.444 249 S N -1.747 114.038 115.700 0.141 0.000 2.356 249 S HA -0.219 4.249 4.470 -0.003 0.000 0.223 249 S C 1.939 176.635 174.600 0.161 0.000 1.032 249 S CA 1.683 59.999 58.200 0.194 0.000 1.005 249 S CB -0.594 62.771 63.200 0.274 0.000 0.867 249 S HN 0.658 nan 8.310 nan 0.000 0.449 250 Y N 1.857 122.046 120.300 -0.186 0.000 2.145 250 Y HA -0.049 4.500 4.550 -0.002 0.000 0.286 250 Y C 1.949 177.625 175.900 -0.374 0.000 1.145 250 Y CA 1.822 59.455 58.100 -0.779 0.000 1.148 250 Y CB -0.468 37.497 38.460 -0.825 0.000 0.981 250 Y HN 0.314 nan 8.280 nan 0.000 0.507 251 I N -0.908 119.551 120.570 -0.185 0.000 2.179 251 I HA -0.359 3.809 4.170 -0.003 0.000 0.242 251 I C 2.485 178.484 176.117 -0.196 0.000 1.088 251 I CA 1.609 62.798 61.300 -0.184 0.000 1.357 251 I CB -0.681 37.294 38.000 -0.041 0.000 1.051 251 I HN 0.134 nan 8.210 nan 0.000 0.409 252 S N 0.622 116.253 115.700 -0.115 0.000 2.353 252 S HA -0.206 4.262 4.470 -0.003 0.000 0.222 252 S C 1.894 176.394 174.600 -0.167 0.000 1.035 252 S CA 1.576 59.707 58.200 -0.116 0.000 1.025 252 S CB -0.526 62.630 63.200 -0.074 0.000 0.902 252 S HN 0.297 nan 8.310 nan 0.000 0.440 253 F N 2.041 121.867 119.950 -0.207 0.000 2.408 253 F HA 0.016 4.542 4.527 -0.003 0.000 0.300 253 F C 1.070 176.717 175.800 -0.255 0.000 1.090 253 F CA 0.691 58.589 58.000 -0.171 0.000 1.427 253 F CB 0.061 39.033 39.000 -0.047 0.000 1.070 253 F HN 0.147 nan 8.300 nan 0.000 0.549 254 N N 0.177 118.729 118.700 -0.246 0.000 2.908 254 N HA 0.237 4.975 4.740 -0.003 0.000 0.316 254 N C 0.543 175.944 175.510 -0.182 0.000 1.619 254 N CA 0.286 53.179 53.050 -0.262 0.000 1.045 254 N CB 0.876 39.058 38.487 -0.508 0.000 1.357 254 N HN 0.056 nan 8.380 nan 0.000 0.501 255 A N 0.288 123.023 122.820 -0.141 0.000 2.307 255 A HA 0.476 4.795 4.320 -0.003 0.000 0.218 255 A C 1.136 178.672 177.584 -0.080 0.000 1.228 255 A CA 0.347 52.319 52.037 -0.109 0.000 0.857 255 A CB 0.056 18.988 19.000 -0.113 0.000 0.897 255 A HN 0.442 nan 8.150 nan 0.000 0.495 256 A N -2.188 120.589 122.820 -0.072 0.000 3.450 256 A HA 0.152 4.471 4.320 -0.003 0.000 0.239 256 A C 0.587 178.151 177.584 -0.033 0.000 1.321 256 A CA 0.843 52.853 52.037 -0.044 0.000 0.824 256 A CB -2.123 16.854 19.000 -0.038 0.000 1.024 256 A HN 1.897 nan 8.150 nan 0.000 0.569 257 S N -0.359 115.323 115.700 -0.031 0.000 2.222 257 S HA 0.727 5.196 4.470 -0.003 0.000 0.173 257 S C 1.159 175.769 174.600 0.017 0.000 1.466 257 S CA 1.233 59.421 58.200 -0.020 0.000 1.184 257 S CB -0.986 62.184 63.200 -0.049 0.000 1.168 257 S HN 2.462 nan 8.310 nan 0.000 0.475 258 N N -0.693 118.019 118.700 0.021 0.000 2.869 258 N HA -0.062 4.676 4.740 -0.003 0.000 0.249 258 N C 0.868 176.413 175.510 0.058 0.000 1.104 258 N CA 1.373 54.448 53.050 0.041 0.000 0.760 258 N CB -2.281 36.239 38.487 0.054 0.000 1.108 258 N HN 1.894 nan 8.380 nan 0.000 0.555 259 S N -1.090 114.633 115.700 0.037 0.000 3.110 259 S HA 0.387 4.855 4.470 -0.003 0.000 0.253 259 S C 1.501 176.123 174.600 0.037 0.000 1.074 259 S CA 1.175 59.394 58.200 0.031 0.000 1.201 259 S CB -0.271 62.912 63.200 -0.028 0.000 0.889 259 S HN 0.897 nan 8.310 nan 0.000 0.490 260 R N -0.985 119.548 120.500 0.055 0.000 2.424 260 R HA 0.125 4.463 4.340 -0.003 0.000 0.175 260 R C -0.162 176.175 176.300 0.061 0.000 0.929 260 R CA 0.352 56.486 56.100 0.056 0.000 1.790 260 R CB 0.241 30.564 30.300 0.038 0.000 1.653 260 R HN 0.276 nan 8.270 nan 0.000 0.487 261 S N 0.694 116.431 115.700 0.062 0.000 2.383 261 S HA 0.348 4.816 4.470 -0.003 0.000 0.196 261 S C -0.508 174.134 174.600 0.070 0.000 1.364 261 S CA -0.170 58.066 58.200 0.059 0.000 1.212 261 S CB 1.043 64.269 63.200 0.043 0.000 1.171 261 S HN 0.289 nan 8.310 nan 0.000 0.456 262 Q N 2.822 122.674 119.800 0.087 0.000 7.939 262 Q HA -0.017 4.322 4.340 -0.003 0.000 0.368 262 Q C 0.210 176.288 176.000 0.129 0.000 0.943 262 Q CA 0.760 56.625 55.803 0.103 0.000 0.540 262 Q CB -1.069 27.740 28.738 0.117 0.000 0.167 262 Q HN 0.558 nan 8.270 nan 0.000 0.898 263 I N 1.063 121.722 120.570 0.149 0.000 2.400 263 I HA 0.019 4.187 4.170 -0.003 0.000 0.248 263 I C 2.086 178.298 176.117 0.159 0.000 1.109 263 I CA 1.488 62.901 61.300 0.189 0.000 1.425 263 I CB -0.839 37.294 38.000 0.222 0.000 1.094 263 I HN 0.290 nan 8.210 nan 0.000 0.425 264 K N 1.376 121.852 120.400 0.126 0.000 2.097 264 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 264 K C 2.153 178.802 176.600 0.080 0.000 1.050 264 K CA 1.409 57.759 56.287 0.105 0.000 0.938 264 K CB 0.089 32.639 32.500 0.083 0.000 0.718 264 K HN 0.220 nan 8.250 nan 0.000 0.442 265 A N 0.869 123.731 122.820 0.071 0.000 1.969 265 A HA -0.039 4.279 4.320 -0.003 0.000 0.218 265 A C 2.248 179.860 177.584 0.046 0.000 1.169 265 A CA 1.601 53.670 52.037 0.054 0.000 0.635 265 A CB -0.585 18.445 19.000 0.050 0.000 0.810 265 A HN 0.451 nan 8.150 nan 0.000 0.445 266 A N -0.090 122.758 122.820 0.048 0.000 1.873 266 A HA -0.017 4.301 4.320 -0.003 0.000 0.215 266 A C 2.142 179.722 177.584 -0.006 0.000 1.186 266 A CA 1.447 53.491 52.037 0.012 0.000 0.616 266 A CB -0.621 18.370 19.000 -0.015 0.000 0.823 266 A HN 0.450 nan 8.150 nan 0.000 0.442 267 L N -0.472 120.766 121.223 0.024 0.000 2.093 267 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 267 L C 1.949 178.843 176.870 0.040 0.000 1.085 267 L CA 1.298 56.151 54.840 0.022 0.000 0.755 267 L CB -0.568 41.546 42.059 0.091 0.000 0.904 267 L HN 0.324 nan 8.230 nan 0.000 0.435 268 D N -0.379 120.053 120.400 0.053 0.000 2.123 268 D HA -0.127 4.512 4.640 -0.003 0.000 0.200 268 D C 1.963 178.291 176.300 0.047 0.000 0.976 268 D CA 0.846 54.882 54.000 0.059 0.000 0.831 268 D CB -0.259 40.570 40.800 0.049 0.000 0.974 268 D HN 0.237 nan 8.370 nan 0.000 0.469 269 N N 1.082 119.801 118.700 0.031 0.000 2.084 269 N HA -0.098 4.640 4.740 -0.003 0.000 0.190 269 N C 1.814 177.337 175.510 0.022 0.000 1.030 269 N CA 1.333 54.397 53.050 0.024 0.000 0.849 269 N CB -0.443 38.055 38.487 0.018 0.000 1.012 269 N HN 0.105 nan 8.380 nan 0.000 0.423 270 A N 0.653 123.475 122.820 0.002 0.000 1.940 270 A HA -0.028 4.290 4.320 -0.003 0.000 0.219 270 A C 2.368 179.964 177.584 0.020 0.000 1.176 270 A CA 1.983 54.010 52.037 -0.017 0.000 0.631 270 A CB -1.166 17.787 19.000 -0.079 0.000 0.814 270 A HN 0.378 nan 8.150 nan 0.000 0.446 271 G N -0.261 108.579 108.800 0.067 0.000 2.404 271 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.215 271 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.215 271 G C 1.639 176.670 174.900 0.217 0.000 1.174 271 G CA 0.956 46.183 45.100 0.212 0.000 0.780 271 G HN 0.448 nan 8.290 nan 0.000 0.537 272 K N 0.308 120.771 120.400 0.104 0.000 2.057 272 K HA 0.022 4.340 4.320 -0.003 0.000 0.207 272 K C 2.466 179.099 176.600 0.055 0.000 1.049 272 K CA 0.690 57.009 56.287 0.054 0.000 0.931 272 K CB -0.433 32.082 32.500 0.024 0.000 0.714 272 K HN 0.383 nan 8.250 nan 0.000 0.440 273 I N 1.107 121.709 120.570 0.053 0.000 2.163 273 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 273 I C 2.609 178.768 176.117 0.069 0.000 1.085 273 I CA 1.468 62.795 61.300 0.045 0.000 1.347 273 I CB -0.256 37.763 38.000 0.032 0.000 1.044 273 I HN 0.136 nan 8.210 nan 0.000 0.408 274 M N 0.085 119.745 119.600 0.100 0.000 2.132 274 M HA -0.162 4.317 4.480 -0.003 0.000 0.263 274 M C 2.518 178.918 176.300 0.165 0.000 1.065 274 M CA 2.096 57.480 55.300 0.140 0.000 1.122 274 M CB -0.437 32.222 32.600 0.099 0.000 1.365 274 M HN 0.359 nan 8.290 nan 0.000 0.411 275 S N 0.149 115.956 115.700 0.179 0.000 2.461 275 S HA 0.013 4.482 4.470 -0.003 0.000 0.228 275 S C 1.585 176.202 174.600 0.028 0.000 1.005 275 S CA 0.642 58.898 58.200 0.094 0.000 0.942 275 S CB -0.474 62.680 63.200 -0.076 0.000 0.776 275 S HN 0.499 nan 8.310 nan 0.000 0.514 276 L N 1.397 122.636 121.223 0.027 0.000 2.616 276 L HA 0.270 4.609 4.340 -0.003 0.000 0.229 276 L C 1.915 178.794 176.870 0.014 0.000 1.110 276 L CA 0.917 55.761 54.840 0.008 0.000 0.884 276 L CB 0.168 42.227 42.059 -0.001 0.000 1.115 276 L HN 0.639 nan 8.230 nan 0.000 0.481 277 T N -5.576 108.997 114.554 0.031 0.000 3.252 277 T HA 0.215 4.564 4.350 -0.003 0.000 0.295 277 T C 0.516 175.233 174.700 0.028 0.000 0.897 277 T CA -0.486 61.626 62.100 0.021 0.000 0.905 277 T CB 0.623 69.500 68.868 0.015 0.000 1.202 277 T HN -0.207 nan 8.240 nan 0.000 0.592 278 K N 1.207 121.645 120.400 0.063 0.000 2.280 278 K HA 0.849 5.167 4.320 -0.003 0.000 0.234 278 K C -0.591 176.059 176.600 0.082 0.000 1.028 278 K CA -0.463 55.873 56.287 0.083 0.000 0.882 278 K CB 1.773 34.397 32.500 0.207 0.000 1.194 278 K HN 0.167 nan 8.250 nan 0.000 0.458 279 T N -0.528 114.068 114.554 0.071 0.000 2.841 279 T HA 0.339 4.687 4.350 -0.003 0.000 0.296 279 T C 0.971 175.711 174.700 0.067 0.000 1.166 279 T CA -0.177 61.949 62.100 0.043 0.000 1.007 279 T CB 1.733 70.588 68.868 -0.021 0.000 1.253 279 T HN 0.484 nan 8.240 nan 0.000 0.511 280 A N 1.315 124.143 122.820 0.013 0.000 1.903 280 A HA -0.047 4.272 4.320 -0.003 0.000 0.219 280 A C -0.566 176.985 177.584 -0.055 0.000 1.191 280 A CA 2.037 54.066 52.037 -0.013 0.000 0.638 280 A CB -1.865 17.055 19.000 -0.134 0.000 0.823 280 A HN 0.646 nan 8.150 nan 0.000 0.451 281 P HA -0.147 nan 4.420 nan 0.000 0.216 281 P C 0.567 177.783 177.300 -0.141 0.000 1.150 281 P CA 1.436 64.469 63.100 -0.112 0.000 0.843 281 P CB -0.180 31.470 31.700 -0.083 0.000 0.787 282 D N -2.462 117.819 120.400 -0.198 0.000 2.354 282 D HA -0.148 4.491 4.640 -0.003 0.000 0.216 282 D C 0.975 176.826 176.300 -0.747 0.000 0.970 282 D CA 1.309 55.038 54.000 -0.450 0.000 0.905 282 D CB -0.133 40.335 40.800 -0.553 0.000 0.903 282 D HN 0.394 nan 8.370 nan 0.000 0.508 283 Y N -1.268 118.975 120.300 -0.095 0.000 2.476 283 Y HA 0.231 4.779 4.550 -0.003 0.000 0.274 283 Y C 2.078 177.911 175.900 -0.112 0.000 1.120 283 Y CA -0.249 57.791 58.100 -0.099 0.000 1.214 283 Y CB 0.254 38.651 38.460 -0.105 0.000 1.285 283 Y HN -0.182 nan 8.280 nan 0.000 0.520 284 L N -0.394 120.792 121.223 -0.062 0.000 2.095 284 L HA -0.003 4.335 4.340 -0.003 0.000 0.204 284 L C 0.365 177.186 176.870 -0.082 0.000 1.080 284 L CA 0.592 55.293 54.840 -0.232 0.000 0.759 284 L CB -0.126 41.521 42.059 -0.686 0.000 0.914 284 L HN -0.124 nan 8.230 nan 0.000 0.439 285 V N 1.673 121.575 119.914 -0.021 0.000 2.370 285 V HA 0.187 4.306 4.120 -0.003 0.000 0.257 285 V C 0.995 177.133 176.094 0.073 0.000 1.064 285 V CA -0.500 61.869 62.300 0.115 0.000 0.975 285 V CB -0.155 31.725 31.823 0.095 0.000 1.067 285 V HN 0.279 nan 8.190 nan 0.000 0.485 286 G N 4.293 113.162 108.800 0.116 0.000 2.670 286 G HA2 0.045 4.004 3.960 -0.003 0.000 0.233 286 G HA3 0.045 4.004 3.960 -0.003 0.000 0.233 286 G C 0.773 175.703 174.900 0.050 0.000 1.251 286 G CA 0.108 45.255 45.100 0.077 0.000 0.849 286 G HN 0.879 nan 8.290 nan 0.000 0.588 287 Q N -0.731 119.085 119.800 0.027 0.000 2.402 287 Q HA 0.112 4.450 4.340 -0.003 0.000 0.206 287 Q C 0.857 176.874 176.000 0.027 0.000 0.919 287 Q CA 0.246 56.057 55.803 0.014 0.000 0.923 287 Q CB 0.328 29.062 28.738 -0.005 0.000 1.048 287 Q HN 0.418 nan 8.270 nan 0.000 0.515 288 Q N 2.941 122.765 119.800 0.039 0.000 2.347 288 Q HA 0.288 4.627 4.340 -0.003 0.000 0.262 288 Q C -2.420 173.616 176.000 0.060 0.000 0.980 288 Q CA -2.897 52.932 55.803 0.043 0.000 0.867 288 Q CB 1.298 30.059 28.738 0.039 0.000 1.242 288 Q HN 0.052 nan 8.270 nan 0.000 0.453 289 P HA -0.070 nan 4.420 nan 0.000 0.261 289 P C 1.004 178.359 177.300 0.091 0.000 1.183 289 P CA 0.464 63.616 63.100 0.088 0.000 0.761 289 P CB 0.426 32.171 31.700 0.075 0.000 0.785 290 V N 2.613 122.600 119.914 0.123 0.000 2.242 290 V HA -0.414 3.704 4.120 -0.003 0.000 0.257 290 V C 1.952 178.064 176.094 0.031 0.000 1.073 290 V CA 3.768 66.115 62.300 0.079 0.000 1.058 290 V CB -1.395 30.486 31.823 0.098 0.000 0.664 290 V HN 0.770 nan 8.190 nan 0.000 0.451 291 E N -1.551 118.680 120.200 0.052 0.000 3.861 291 E HA -0.266 4.082 4.350 -0.003 0.000 0.189 291 E C 0.484 177.068 176.600 -0.028 0.000 1.130 291 E CA 1.609 58.021 56.400 0.020 0.000 2.359 291 E CB -1.685 28.018 29.700 0.004 0.000 1.753 291 E HN 0.902 nan 8.360 nan 0.000 0.426 292 D N -0.221 120.129 120.400 -0.084 0.000 2.404 292 D HA 0.334 4.973 4.640 -0.003 0.000 0.267 292 D C 0.609 176.745 176.300 -0.275 0.000 1.194 292 D CA 0.048 53.956 54.000 -0.154 0.000 0.910 292 D CB 0.223 40.956 40.800 -0.111 0.000 1.090 292 D HN 0.317 nan 8.370 nan 0.000 0.511 293 I N 1.475 121.767 120.570 -0.464 0.000 2.530 293 I HA -0.213 3.955 4.170 -0.003 0.000 0.257 293 I C 2.476 178.096 176.117 -0.827 0.000 1.179 293 I CA 1.025 61.866 61.300 -0.765 0.000 1.440 293 I CB -0.901 36.250 38.000 -1.416 0.000 1.087 293 I HN 0.408 nan 8.210 nan 0.000 0.440 294 S N -0.128 115.170 115.700 -0.671 0.000 2.402 294 S HA -0.231 4.237 4.470 -0.003 0.000 0.233 294 S C 2.072 176.529 174.600 -0.240 0.000 1.030 294 S CA 1.681 59.612 58.200 -0.447 0.000 1.003 294 S CB -0.933 62.117 63.200 -0.249 0.000 0.813 294 S HN 0.481 nan 8.310 nan 0.000 0.477 295 S N 2.034 117.611 115.700 -0.205 0.000 2.423 295 S HA 0.047 4.515 4.470 -0.003 0.000 0.231 295 S C 0.941 175.491 174.600 -0.084 0.000 1.014 295 S CA 0.194 58.326 58.200 -0.114 0.000 0.965 295 S CB -0.756 62.390 63.200 -0.090 0.000 0.785 295 S HN 0.688 nan 8.310 nan 0.000 0.495 296 N N 1.813 120.438 118.700 -0.125 0.000 2.412 296 N HA -0.013 4.725 4.740 -0.003 0.000 0.254 296 N C 0.676 176.196 175.510 0.017 0.000 1.232 296 N CA 0.311 53.329 53.050 -0.053 0.000 0.880 296 N CB 0.475 38.914 38.487 -0.081 0.000 1.076 296 N HN 0.311 nan 8.380 nan 0.000 0.458 297 R N 3.290 123.815 120.500 0.042 0.000 2.254 297 R HA 0.194 4.532 4.340 -0.003 0.000 0.195 297 R C 1.526 177.849 176.300 0.038 0.000 0.957 297 R CA 0.460 56.619 56.100 0.098 0.000 1.024 297 R CB 0.307 30.720 30.300 0.190 0.000 0.952 297 R HN 0.590 nan 8.270 nan 0.000 0.484 298 I N -0.253 120.285 120.570 -0.053 0.000 2.876 298 I HA -0.146 4.023 4.170 -0.003 0.000 0.264 298 I C 1.931 178.011 176.117 -0.062 0.000 1.204 298 I CA 0.830 61.980 61.300 -0.249 0.000 1.485 298 I CB -0.063 37.512 38.000 -0.709 0.000 1.103 298 I HN 0.094 nan 8.210 nan 0.000 0.446 299 Y N 2.111 122.385 120.300 -0.044 0.000 2.314 299 Y HA -0.079 4.468 4.550 -0.004 0.000 0.294 299 Y C 2.349 178.198 175.900 -0.085 0.000 1.119 299 Y CA 1.397 59.454 58.100 -0.072 0.000 1.179 299 Y CB 0.127 38.429 38.460 -0.262 0.000 1.025 299 Y HN -0.084 nan 8.280 nan 0.000 0.541 300 K N 0.289 120.753 120.400 0.107 0.000 2.007 300 K HA -0.079 4.240 4.320 -0.003 0.000 0.206 300 K C 1.973 178.543 176.600 -0.050 0.000 1.047 300 K CA 1.813 58.105 56.287 0.008 0.000 0.937 300 K CB -0.236 32.242 32.500 -0.037 0.000 0.718 300 K HN 0.297 nan 8.250 nan 0.000 0.438 301 I N 1.148 121.712 120.570 -0.010 0.000 2.194 301 I HA -0.306 3.862 4.170 -0.003 0.000 0.246 301 I C 2.035 178.148 176.117 -0.007 0.000 1.093 301 I CA 0.978 62.289 61.300 0.018 0.000 1.355 301 I CB -0.236 37.788 38.000 0.040 0.000 1.046 301 I HN 0.082 nan 8.210 nan 0.000 0.413 302 L N 0.488 121.676 121.223 -0.058 0.000 2.005 302 L HA -0.221 4.117 4.340 -0.003 0.000 0.207 302 L C 2.580 179.494 176.870 0.074 0.000 1.072 302 L CA 1.924 56.756 54.840 -0.013 0.000 0.744 302 L CB -0.926 41.094 42.059 -0.064 0.000 0.895 302 L HN 0.291 nan 8.230 nan 0.000 0.433 303 E N -0.577 119.578 120.200 -0.076 0.000 2.150 303 E HA -0.231 4.118 4.350 -0.003 0.000 0.193 303 E C 2.125 178.709 176.600 -0.027 0.000 0.985 303 E CA 0.675 57.024 56.400 -0.085 0.000 0.814 303 E CB -0.103 29.436 29.700 -0.268 0.000 0.752 303 E HN 0.283 nan 8.360 nan 0.000 0.466 304 L N 1.061 122.270 121.223 -0.024 0.000 2.376 304 L HA 0.033 4.372 4.340 -0.003 0.000 0.219 304 L C 0.672 177.556 176.870 0.024 0.000 1.133 304 L CA 1.394 56.225 54.840 -0.016 0.000 0.816 304 L CB -0.100 41.937 42.059 -0.037 0.000 0.933 304 L HN 0.032 nan 8.230 nan 0.000 0.449 305 N N 0.272 119.021 118.700 0.082 0.000 2.251 305 N HA 0.335 5.074 4.740 -0.003 0.000 0.217 305 N C 0.193 175.741 175.510 0.063 0.000 1.124 305 N CA 0.639 53.762 53.050 0.122 0.000 0.843 305 N CB 0.504 39.136 38.487 0.240 0.000 1.024 305 N HN 0.284 nan 8.380 nan 0.000 0.501 306 G N 0.995 109.804 108.800 0.015 0.000 2.531 306 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.283 306 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.283 306 G C -1.019 173.759 174.900 -0.203 0.000 1.068 306 G CA -0.210 44.834 45.100 -0.092 0.000 1.273 306 G HN 0.359 nan 8.290 nan 0.000 0.532 307 Y N -0.327 119.999 120.300 0.044 0.000 2.480 307 Y HA 0.333 4.881 4.550 -0.002 0.000 0.329 307 Y C -0.212 175.732 175.900 0.073 0.000 1.127 307 Y CA -1.143 57.020 58.100 0.105 0.000 1.037 307 Y CB 1.830 40.406 38.460 0.192 0.000 1.320 307 Y HN 0.324 nan 8.280 nan 0.000 0.446 308 D N 5.126 125.704 120.400 0.298 0.000 2.339 308 D HA 0.129 4.767 4.640 -0.003 0.000 0.256 308 D C -1.965 174.493 176.300 0.264 0.000 1.214 308 D CA -1.570 52.556 54.000 0.210 0.000 0.877 308 D CB 1.837 42.755 40.800 0.196 0.000 1.111 308 D HN 0.261 nan 8.370 nan 0.000 0.478 309 P HA -0.174 nan 4.420 nan 0.000 0.214 309 P C 1.331 178.889 177.300 0.430 0.000 1.163 309 P CA 1.232 64.417 63.100 0.141 0.000 0.889 309 P CB 0.236 31.753 31.700 -0.305 0.000 0.790 310 Q N -2.284 117.820 119.800 0.506 0.000 2.197 310 Q HA -0.247 4.091 4.340 -0.003 0.000 0.207 310 Q C 2.064 178.172 176.000 0.179 0.000 0.984 310 Q CA 1.437 57.350 55.803 0.185 0.000 0.869 310 Q CB -0.460 28.333 28.738 0.092 0.000 0.906 310 Q HN 0.239 nan 8.270 nan 0.000 0.426 311 Y N -0.202 120.191 120.300 0.155 0.000 2.114 311 Y HA -0.129 4.420 4.550 -0.002 0.000 0.284 311 Y C 2.089 178.126 175.900 0.228 0.000 1.119 311 Y CA 1.344 59.544 58.100 0.167 0.000 1.108 311 Y CB -0.791 37.778 38.460 0.181 0.000 0.995 311 Y HN 0.125 nan 8.280 nan 0.000 0.491 312 A N 0.929 123.967 122.820 0.363 0.000 1.869 312 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 312 A C 2.467 180.275 177.584 0.373 0.000 1.203 312 A CA 2.954 55.229 52.037 0.397 0.000 0.638 312 A CB -1.776 17.456 19.000 0.385 0.000 0.831 312 A HN 0.687 nan 8.150 nan 0.000 0.450 313 A N -0.973 122.028 122.820 0.301 0.000 1.896 313 A HA -0.231 4.088 4.320 -0.003 0.000 0.220 313 A C 2.469 180.123 177.584 0.117 0.000 1.206 313 A CA 2.613 54.718 52.037 0.114 0.000 0.647 313 A CB -1.244 17.648 19.000 -0.180 0.000 0.828 313 A HN 0.523 nan 8.150 nan 0.000 0.455 314 S N -0.960 114.767 115.700 0.046 0.000 2.400 314 S HA -0.133 4.335 4.470 -0.003 0.000 0.232 314 S C 1.880 176.560 174.600 0.133 0.000 1.025 314 S CA 1.363 59.592 58.200 0.048 0.000 0.993 314 S CB -0.484 62.718 63.200 0.004 0.000 0.808 314 S HN 0.380 nan 8.310 nan 0.000 0.478 315 V N 0.810 120.757 119.914 0.055 0.000 2.261 315 V HA -0.168 3.951 4.120 -0.003 0.000 0.246 315 V C 1.885 178.047 176.094 0.112 0.000 1.047 315 V CA 1.783 64.047 62.300 -0.061 0.000 1.015 315 V CB -0.812 30.863 31.823 -0.246 0.000 0.642 315 V HN 0.423 nan 8.190 nan 0.000 0.446 316 F N -0.560 119.445 119.950 0.091 0.000 2.095 316 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 316 F C 2.168 178.272 175.800 0.507 0.000 1.104 316 F CA 1.930 60.066 58.000 0.227 0.000 1.232 316 F CB -0.697 38.287 39.000 -0.026 0.000 0.987 316 F HN 0.099 nan 8.300 nan 0.000 0.475 317 L N 0.311 121.811 121.223 0.462 0.000 2.046 317 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 317 L C 2.425 179.436 176.870 0.234 0.000 1.077 317 L CA 2.219 57.310 54.840 0.418 0.000 0.747 317 L CB -1.490 40.697 42.059 0.213 0.000 0.896 317 L HN 0.123 nan 8.230 nan 0.000 0.432 318 G N -1.665 107.189 108.800 0.090 0.000 2.422 318 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.218 318 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.218 318 G C 1.366 176.137 174.900 -0.216 0.000 1.140 318 G CA 0.616 45.483 45.100 -0.389 0.000 0.775 318 G HN 0.653 nan 8.290 nan 0.000 0.545 319 W N 1.708 123.001 121.300 -0.012 0.000 2.379 319 W HA 0.192 4.851 4.660 -0.002 0.000 0.307 319 W C 2.449 179.024 176.519 0.094 0.000 1.200 319 W CA 1.790 59.184 57.345 0.082 0.000 1.297 319 W CB -0.166 29.311 29.460 0.030 0.000 1.140 319 W HN 0.168 nan 8.180 nan 0.000 0.507 320 A N -0.537 122.317 122.820 0.058 0.000 2.216 320 A HA -0.023 4.296 4.320 -0.003 0.000 0.214 320 A C 1.386 178.833 177.584 -0.229 0.000 1.160 320 A CA 1.731 53.596 52.037 -0.286 0.000 0.725 320 A CB -0.788 18.303 19.000 0.151 0.000 0.784 320 A HN 0.256 nan 8.150 nan 0.000 0.472 321 T N -0.475 113.986 114.554 -0.154 0.000 3.288 321 T HA 0.220 4.569 4.350 -0.003 0.000 0.293 321 T C 0.028 174.635 174.700 -0.155 0.000 1.008 321 T CA -0.348 61.668 62.100 -0.141 0.000 0.929 321 T CB -0.080 68.729 68.868 -0.097 0.000 1.152 321 T HN 0.541 nan 8.240 nan 0.000 0.517 322 K N 0.947 121.244 120.400 -0.172 0.000 3.078 322 K HA -0.271 4.048 4.320 -0.003 0.000 0.261 322 K C 1.361 177.903 176.600 -0.097 0.000 0.947 322 K CA 0.897 57.123 56.287 -0.102 0.000 0.702 322 K CB -1.461 30.992 32.500 -0.078 0.000 1.318 322 K HN 0.543 nan 8.250 nan 0.000 0.473 323 K N 0.327 120.590 120.400 -0.227 0.000 2.361 323 K HA 0.090 4.408 4.320 -0.003 0.000 0.196 323 K C 0.910 177.394 176.600 -0.193 0.000 1.039 323 K CA 0.858 56.967 56.287 -0.297 0.000 1.001 323 K CB -0.169 32.029 32.500 -0.503 0.000 0.795 323 K HN 0.353 nan 8.250 nan 0.000 0.495 324 F N 0.997 121.064 119.950 0.195 0.000 2.898 324 F HA 0.323 4.848 4.527 -0.003 0.000 0.290 324 F C 1.785 177.770 175.800 0.308 0.000 1.195 324 F CA -0.373 57.816 58.000 0.315 0.000 1.387 324 F CB -0.197 39.155 39.000 0.588 0.000 0.976 324 F HN 0.444 nan 8.300 nan 0.000 0.510 325 G N 1.375 110.349 108.800 0.289 0.000 2.672 325 G HA2 -0.449 3.509 3.960 -0.003 0.000 0.324 325 G HA3 -0.449 3.509 3.960 -0.003 0.000 0.324 325 G C 1.253 176.302 174.900 0.248 0.000 1.286 325 G CA 0.818 46.047 45.100 0.214 0.000 1.004 325 G HN 0.382 nan 8.290 nan 0.000 0.548 326 K N 0.370 120.908 120.400 0.230 0.000 2.089 326 K HA -0.105 4.213 4.320 -0.003 0.000 0.210 326 K C 1.589 178.310 176.600 0.201 0.000 1.048 326 K CA 1.379 57.775 56.287 0.182 0.000 0.926 326 K CB -0.149 32.439 32.500 0.147 0.000 0.714 326 K HN 0.372 nan 8.250 nan 0.000 0.448 327 R N 1.651 122.308 120.500 0.263 0.000 2.853 327 R HA -0.032 4.306 4.340 -0.003 0.000 0.238 327 R C 0.176 176.761 176.300 0.476 0.000 1.538 327 R CA 0.050 56.300 56.100 0.250 0.000 1.166 327 R CB -0.229 30.073 30.300 0.003 0.000 1.201 327 R HN 0.182 nan 8.270 nan 0.000 0.606 328 N N 0.344 119.262 118.700 0.363 0.000 2.214 328 N HA 0.012 4.750 4.740 -0.003 0.000 0.214 328 N C -0.987 174.817 175.510 0.489 0.000 1.132 328 N CA 0.127 53.396 53.050 0.365 0.000 0.856 328 N CB 0.941 39.552 38.487 0.208 0.000 1.020 328 N HN 0.142 nan 8.380 nan 0.000 0.509 329 T N 0.317 115.170 114.554 0.499 0.000 2.886 329 T HA 0.462 4.810 4.350 -0.003 0.000 0.292 329 T C -0.498 174.390 174.700 0.315 0.000 1.012 329 T CA -0.487 61.878 62.100 0.441 0.000 0.982 329 T CB 1.718 70.730 68.868 0.240 0.000 1.018 329 T HN -0.043 nan 8.240 nan 0.000 0.451 330 I N 2.439 123.037 120.570 0.046 0.000 2.378 330 I HA 0.413 4.581 4.170 -0.003 0.000 0.291 330 I C -1.106 175.053 176.117 0.071 0.000 0.992 330 I CA -0.750 60.462 61.300 -0.148 0.000 1.154 330 I CB 1.514 38.992 38.000 -0.870 0.000 1.315 330 I HN 0.569 nan 8.210 nan 0.000 0.448 331 W N 8.587 129.863 121.300 -0.039 0.000 2.417 331 W HA 0.499 5.159 4.660 -0.001 0.000 0.315 331 W C -1.648 174.928 176.519 0.096 0.000 1.045 331 W CA -1.396 55.959 57.345 0.016 0.000 1.221 331 W CB 0.986 30.431 29.460 -0.026 0.000 1.309 331 W HN 0.232 nan 8.180 nan 0.000 0.453 332 L N 8.503 129.998 121.223 0.453 0.000 2.287 332 L HA 0.276 4.615 4.340 -0.003 0.000 0.280 332 L C -0.445 176.557 176.870 0.219 0.000 1.055 332 L CA -0.735 54.236 54.840 0.220 0.000 0.863 332 L CB 0.076 42.208 42.059 0.123 0.000 1.245 332 L HN 0.236 nan 8.230 nan 0.000 0.432 333 F N 2.762 122.589 119.950 -0.206 0.000 2.399 333 F HA 0.823 5.348 4.527 -0.003 0.000 0.334 333 F C 0.597 176.366 175.800 -0.053 0.000 1.097 333 F CA 0.062 57.931 58.000 -0.219 0.000 1.076 333 F CB 1.616 40.219 39.000 -0.663 0.000 1.162 333 F HN 0.466 nan 8.300 nan 0.000 0.495 334 G N 4.381 112.663 108.800 -0.863 0.000 2.359 334 G HA2 0.218 4.176 3.960 -0.003 0.000 0.293 334 G HA3 0.218 4.176 3.960 -0.003 0.000 0.293 334 G C -3.286 171.386 174.900 -0.380 0.000 1.300 334 G CA -1.141 43.608 45.100 -0.584 0.000 0.888 334 G HN 0.495 nan 8.290 nan 0.000 0.541 335 P HA 0.343 nan 4.420 nan 0.000 0.270 335 P C 0.997 178.259 177.300 -0.063 0.000 1.221 335 P CA 0.875 63.907 63.100 -0.113 0.000 0.788 335 P CB 0.620 32.281 31.700 -0.064 0.000 0.904 336 A N 0.831 123.633 122.820 -0.029 0.000 2.119 336 A HA -0.052 4.267 4.320 -0.003 0.000 0.217 336 A C 1.367 178.949 177.584 -0.003 0.000 1.153 336 A CA 1.868 53.904 52.037 -0.001 0.000 0.692 336 A CB -1.183 17.824 19.000 0.011 0.000 0.799 336 A HN 0.615 nan 8.150 nan 0.000 0.458 337 T N -4.624 109.924 114.554 -0.010 0.000 3.228 337 T HA 0.176 4.524 4.350 -0.003 0.000 0.278 337 T C 0.652 175.347 174.700 -0.008 0.000 1.014 337 T CA 0.574 62.666 62.100 -0.014 0.000 0.904 337 T CB -0.124 68.741 68.868 -0.004 0.000 1.110 337 T HN 0.146 nan 8.240 nan 0.000 0.541 338 T N 0.765 115.314 114.554 -0.009 0.000 3.107 338 T HA 0.432 4.781 4.350 -0.003 0.000 0.249 338 T C 1.836 176.538 174.700 0.003 0.000 1.096 338 T CA 0.244 62.349 62.100 0.009 0.000 1.012 338 T CB -0.152 68.713 68.868 -0.005 0.000 0.977 338 T HN 0.781 nan 8.240 nan 0.000 0.527 339 G N 2.857 111.635 108.800 -0.036 0.000 2.159 339 G HA2 -0.352 3.607 3.960 -0.003 0.000 0.256 339 G HA3 -0.352 3.607 3.960 -0.003 0.000 0.256 339 G C 0.970 175.831 174.900 -0.066 0.000 0.977 339 G CA 0.684 45.740 45.100 -0.073 0.000 0.652 339 G HN 0.628 nan 8.290 nan 0.000 0.531 340 K N -0.714 119.671 120.400 -0.026 0.000 2.026 340 K HA -0.049 4.270 4.320 -0.003 0.000 0.208 340 K C 2.073 178.671 176.600 -0.004 0.000 1.048 340 K CA 1.894 58.177 56.287 -0.007 0.000 0.929 340 K CB -0.712 31.820 32.500 0.052 0.000 0.713 340 K HN 0.205 nan 8.250 nan 0.000 0.439 341 T N 1.356 115.943 114.554 0.053 0.000 2.867 341 T HA -0.113 4.235 4.350 -0.003 0.000 0.268 341 T C 1.717 176.384 174.700 -0.054 0.000 1.057 341 T CA 1.316 63.485 62.100 0.116 0.000 1.136 341 T CB -0.392 68.599 68.868 0.204 0.000 0.874 341 T HN 0.340 nan 8.240 nan 0.000 0.466 342 N N 1.333 119.982 118.700 -0.084 0.000 2.084 342 N HA -0.016 4.722 4.740 -0.003 0.000 0.190 342 N C 1.740 177.128 175.510 -0.202 0.000 1.030 342 N CA 1.213 54.180 53.050 -0.139 0.000 0.849 342 N CB -0.334 38.056 38.487 -0.162 0.000 1.012 342 N HN 0.396 nan 8.380 nan 0.000 0.423 343 I N 0.532 120.969 120.570 -0.221 0.000 2.193 343 I HA -0.176 3.993 4.170 -0.003 0.000 0.240 343 I C 2.355 178.263 176.117 -0.347 0.000 1.084 343 I CA 0.922 62.055 61.300 -0.278 0.000 1.365 343 I CB -0.429 37.395 38.000 -0.293 0.000 1.064 343 I HN 0.100 nan 8.210 nan 0.000 0.410 344 A N 0.469 123.035 122.820 -0.425 0.000 1.892 344 A HA -0.320 3.999 4.320 -0.003 0.000 0.218 344 A C 2.280 179.220 177.584 -1.073 0.000 1.188 344 A CA 2.314 53.907 52.037 -0.739 0.000 0.631 344 A CB -0.824 17.618 19.000 -0.931 0.000 0.822 344 A HN 0.522 nan 8.150 nan 0.000 0.447 345 E N -0.366 119.182 120.200 -1.086 0.000 2.077 345 E HA -0.124 4.225 4.350 -0.003 0.000 0.193 345 E C 2.121 178.423 176.600 -0.496 0.000 0.989 345 E CA 1.067 56.916 56.400 -0.919 0.000 0.800 345 E CB -0.274 29.189 29.700 -0.395 0.000 0.746 345 E HN 0.556 nan 8.360 nan 0.000 0.452 346 A N 0.910 123.540 122.820 -0.317 0.000 1.902 346 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 346 A C 2.143 179.632 177.584 -0.159 0.000 1.181 346 A CA 1.251 53.189 52.037 -0.164 0.000 0.623 346 A CB -0.529 18.389 19.000 -0.138 0.000 0.818 346 A HN 0.333 nan 8.150 nan 0.000 0.443 347 I N -0.442 120.000 120.570 -0.214 0.000 2.202 347 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 347 I C 2.979 178.997 176.117 -0.167 0.000 1.091 347 I CA 0.998 62.229 61.300 -0.115 0.000 1.368 347 I CB -0.397 37.595 38.000 -0.014 0.000 1.058 347 I HN 0.353 nan 8.210 nan 0.000 0.410 348 A N 0.034 122.625 122.820 -0.381 0.000 1.940 348 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 348 A C 1.994 179.318 177.584 -0.433 0.000 1.176 348 A CA 1.739 53.455 52.037 -0.535 0.000 0.631 348 A CB -1.112 17.233 19.000 -1.092 0.000 0.814 348 A HN 0.516 nan 8.150 nan 0.000 0.446 349 H N -1.800 117.110 119.070 -0.267 0.000 2.535 349 H HA 0.024 4.579 4.556 -0.003 0.000 0.273 349 H C 1.944 177.216 175.328 -0.093 0.000 0.983 349 H CA 0.892 56.862 56.048 -0.129 0.000 1.238 349 H CB 0.283 29.984 29.762 -0.101 0.000 1.412 349 H HN 0.448 nan 8.280 nan 0.000 0.562 350 T N 0.797 115.357 114.554 0.009 0.000 2.904 350 T HA -0.060 4.289 4.350 -0.003 0.000 0.267 350 T C 1.027 175.700 174.700 -0.045 0.000 1.059 350 T CA 0.778 62.872 62.100 -0.011 0.000 1.137 350 T CB -0.175 68.686 68.868 -0.012 0.000 0.879 350 T HN 0.154 nan 8.240 nan 0.000 0.467 351 V N -0.022 119.865 119.914 -0.045 0.000 3.083 351 V HA 0.294 4.412 4.120 -0.003 0.000 0.306 351 V C -1.710 174.266 176.094 -0.197 0.000 1.077 351 V CA -1.778 60.463 62.300 -0.099 0.000 1.073 351 V CB 0.598 32.418 31.823 -0.005 0.000 1.081 351 V HN -0.044 nan 8.190 nan 0.000 0.474 352 P HA 0.065 nan 4.420 nan 0.000 0.215 352 P C -0.187 176.782 177.300 -0.551 0.000 1.157 352 P CA 1.309 64.050 63.100 -0.598 0.000 0.863 352 P CB 0.030 31.278 31.700 -0.753 0.000 0.787 353 F N -1.805 118.121 119.950 -0.041 0.000 2.539 353 F HA 0.445 4.971 4.527 -0.002 0.000 0.318 353 F C -0.285 175.580 175.800 0.108 0.000 1.135 353 F CA -1.203 56.807 58.000 0.016 0.000 0.915 353 F CB 1.722 40.705 39.000 -0.029 0.000 1.176 353 F HN -0.145 nan 8.300 nan 0.000 0.440 354 Y N 1.044 121.473 120.300 0.215 0.000 2.553 354 Y HA 0.912 5.460 4.550 -0.002 0.000 0.347 354 Y C -0.769 175.221 175.900 0.150 0.000 1.019 354 Y CA -1.565 56.631 58.100 0.159 0.000 1.032 354 Y CB 1.717 40.257 38.460 0.132 0.000 1.284 354 Y HN 0.648 nan 8.280 nan 0.000 0.466 355 G N 1.020 109.824 108.800 0.006 0.000 2.416 355 G HA2 0.470 4.428 3.960 -0.003 0.000 0.329 355 G HA3 0.470 4.428 3.960 -0.003 0.000 0.329 355 G C -1.533 173.370 174.900 0.004 0.000 1.173 355 G CA -0.806 44.211 45.100 -0.139 0.000 0.929 355 G HN 1.051 nan 8.290 nan 0.000 0.475 356 C N 2.333 121.549 119.300 -0.140 0.000 2.329 356 C HA 0.687 5.146 4.460 -0.003 0.000 0.329 356 C C -0.047 174.839 174.990 -0.174 0.000 1.275 356 C CA -0.450 58.546 59.018 -0.036 0.000 1.726 356 C CB 0.265 27.951 27.740 -0.091 0.000 2.291 356 C HN 0.455 nan 8.230 nan 0.000 0.514 357 V N 8.112 127.887 119.914 -0.232 0.000 2.275 357 V HA 0.417 4.535 4.120 -0.003 0.000 0.272 357 V C -0.247 175.491 176.094 -0.593 0.000 1.028 357 V CA -0.023 61.962 62.300 -0.525 0.000 0.810 357 V CB 0.529 31.946 31.823 -0.677 0.000 1.043 357 V HN 0.892 nan 8.190 nan 0.000 0.453 358 N N 2.703 121.060 118.700 -0.572 0.000 2.362 358 N HA 0.470 5.208 4.740 -0.003 0.000 0.299 358 N C -0.588 174.562 175.510 -0.600 0.000 1.170 358 N CA -0.656 52.163 53.050 -0.384 0.000 0.825 358 N CB 1.887 40.227 38.487 -0.246 0.000 1.299 358 N HN 0.563 nan 8.380 nan 0.000 0.502 359 W N 0.000 121.152 121.300 -0.247 0.000 3.086 359 W HA 0.164 4.822 4.660 -0.003 0.000 0.436 359 W C 1.349 177.773 176.519 -0.158 0.000 0.939 359 W CA -0.293 56.915 57.345 -0.228 0.000 2.108 359 W CB -0.415 28.933 29.460 -0.187 0.000 1.093 359 W HN 0.585 nan 8.180 nan 0.000 0.783 360 T N -2.989 111.504 114.554 -0.101 0.000 3.051 360 T HA -0.127 4.221 4.350 -0.003 0.000 0.269 360 T C 0.591 175.245 174.700 -0.077 0.000 1.127 360 T CA 0.693 62.752 62.100 -0.069 0.000 1.107 360 T CB -0.186 68.627 68.868 -0.091 0.000 0.898 360 T HN 0.292 nan 8.240 nan 0.000 0.517 361 N N 0.131 118.750 118.700 -0.136 0.000 2.690 361 N HA 0.243 4.982 4.740 -0.003 0.000 0.255 361 N C 0.479 175.902 175.510 -0.145 0.000 1.195 361 N CA -0.296 52.690 53.050 -0.107 0.000 0.790 361 N CB 1.102 39.532 38.487 -0.096 0.000 1.216 361 N HN 0.116 nan 8.380 nan 0.000 0.528 362 E N 1.665 121.836 120.200 -0.049 0.000 2.114 362 E HA -0.273 4.075 4.350 -0.003 0.000 0.199 362 E C 0.917 177.447 176.600 -0.116 0.000 1.008 362 E CA 1.998 58.400 56.400 0.004 0.000 0.810 362 E CB 0.164 29.876 29.700 0.021 0.000 0.739 362 E HN 0.650 nan 8.360 nan 0.000 0.456 363 N N -1.139 117.441 118.700 -0.200 0.000 2.039 363 N HA -0.112 4.626 4.740 -0.003 0.000 0.193 363 N C -0.144 174.940 175.510 -0.710 0.000 1.044 363 N CA 0.761 53.520 53.050 -0.485 0.000 0.847 363 N CB -0.024 38.120 38.487 -0.573 0.000 1.030 363 N HN 0.021 nan 8.380 nan 0.000 0.422 364 F N -0.011 119.826 119.950 -0.189 0.000 2.366 364 F HA 0.378 4.903 4.527 -0.003 0.000 0.357 364 F C -2.021 173.506 175.800 -0.454 0.000 1.107 364 F CA -2.115 55.742 58.000 -0.239 0.000 1.208 364 F CB 1.614 40.525 39.000 -0.148 0.000 1.464 364 F HN -0.096 nan 8.300 nan 0.000 0.501 365 P HA -0.079 nan 4.420 nan 0.000 0.226 365 P C 0.433 177.013 177.300 -1.200 0.000 1.153 365 P CA 1.315 63.610 63.100 -1.341 0.000 0.777 365 P CB -0.044 30.263 31.700 -2.320 0.000 0.794 366 F N -0.631 119.117 119.950 -0.336 0.000 2.708 366 F HA 0.206 4.731 4.527 -0.003 0.000 0.300 366 F C 1.808 177.515 175.800 -0.156 0.000 1.118 366 F CA -0.578 57.276 58.000 -0.243 0.000 1.307 366 F CB -0.685 38.223 39.000 -0.154 0.000 0.986 366 F HN -0.061 nan 8.300 nan 0.000 0.522 367 N N 0.637 119.304 118.700 -0.055 0.000 2.272 367 N HA -0.242 4.497 4.740 -0.003 0.000 0.185 367 N C 0.811 176.262 175.510 -0.097 0.000 1.014 367 N CA 1.764 54.770 53.050 -0.074 0.000 0.870 367 N CB -0.215 38.202 38.487 -0.117 0.000 0.975 367 N HN 0.301 nan 8.380 nan 0.000 0.433 368 D N -0.612 119.720 120.400 -0.114 0.000 2.427 368 D HA 0.199 4.837 4.640 -0.003 0.000 0.224 368 D C 0.027 176.272 176.300 -0.092 0.000 1.157 368 D CA -0.317 53.608 54.000 -0.124 0.000 0.828 368 D CB -0.234 40.468 40.800 -0.165 0.000 0.974 368 D HN 0.272 nan 8.370 nan 0.000 0.498 369 C N 0.019 119.296 119.300 -0.039 0.000 2.974 369 C HA 0.351 4.809 4.460 -0.003 0.000 0.282 369 C C 0.554 175.527 174.990 -0.029 0.000 1.292 369 C CA -0.550 58.465 59.018 -0.005 0.000 1.710 369 C CB -0.686 27.087 27.740 0.055 0.000 2.036 369 C HN 0.051 nan 8.230 nan 0.000 0.629 370 V N 2.752 122.629 119.914 -0.061 0.000 2.488 370 V HA 0.209 4.327 4.120 -0.003 0.000 0.277 370 V C -0.058 175.968 176.094 -0.113 0.000 1.046 370 V CA 0.528 62.780 62.300 -0.079 0.000 0.986 370 V CB 0.506 32.276 31.823 -0.088 0.000 0.989 370 V HN 0.533 nan 8.190 nan 0.000 0.475 371 D N 3.147 123.488 120.400 -0.098 0.000 2.705 371 D HA -0.128 4.511 4.640 -0.003 0.000 0.240 371 D C 0.063 176.293 176.300 -0.117 0.000 1.137 371 D CA 0.881 54.808 54.000 -0.122 0.000 0.677 371 D CB -0.516 40.169 40.800 -0.192 0.000 1.049 371 D HN 0.500 nan 8.370 nan 0.000 0.427 372 K N -0.265 120.116 120.400 -0.031 0.000 2.281 372 K HA 0.506 4.825 4.320 -0.003 0.000 0.242 372 K C 1.527 178.173 176.600 0.077 0.000 0.971 372 K CA -0.824 55.494 56.287 0.050 0.000 0.834 372 K CB 1.005 33.545 32.500 0.066 0.000 1.181 372 K HN -0.016 nan 8.250 nan 0.000 0.435 373 M N 0.078 119.754 119.600 0.127 0.000 2.510 373 M HA 0.106 4.584 4.480 -0.003 0.000 0.256 373 M C -0.016 176.314 176.300 0.050 0.000 1.132 373 M CA 0.332 55.678 55.300 0.077 0.000 1.105 373 M CB 0.595 33.251 32.600 0.093 0.000 1.375 373 M HN 0.125 nan 8.290 nan 0.000 0.477 374 V N 0.529 120.526 119.914 0.137 0.000 3.048 374 V HA 0.437 4.556 4.120 -0.003 0.000 0.303 374 V C -1.175 175.106 176.094 0.311 0.000 1.214 374 V CA -0.811 61.600 62.300 0.185 0.000 0.984 374 V CB 3.271 35.217 31.823 0.206 0.000 1.054 374 V HN 0.042 nan 8.190 nan 0.000 0.430 375 I N 3.060 123.842 120.570 0.353 0.000 2.389 375 I HA 0.368 4.537 4.170 -0.003 0.000 0.288 375 I C -1.421 175.029 176.117 0.556 0.000 0.999 375 I CA -0.326 61.218 61.300 0.408 0.000 1.129 375 I CB 1.633 39.828 38.000 0.324 0.000 1.288 375 I HN 0.705 nan 8.210 nan 0.000 0.444 376 W N 9.169 130.688 121.300 0.365 0.000 2.294 376 W HA 0.282 4.941 4.660 -0.002 0.000 0.314 376 W C -1.116 175.605 176.519 0.336 0.000 1.044 376 W CA -1.498 56.037 57.345 0.316 0.000 1.284 376 W CB 1.078 30.658 29.460 0.200 0.000 1.231 376 W HN 0.469 nan 8.180 nan 0.000 0.419 377 W N 8.570 130.076 121.300 0.344 0.000 2.292 377 W HA 0.174 4.833 4.660 -0.002 0.000 0.352 377 W C 1.107 177.626 176.519 -0.001 0.000 0.962 377 W CA -0.506 56.914 57.345 0.124 0.000 1.496 377 W CB 0.193 29.770 29.460 0.194 0.000 1.381 377 W HN 0.706 nan 8.180 nan 0.000 0.363 378 E N 2.211 122.307 120.200 -0.173 0.000 2.299 378 E HA -0.033 4.315 4.350 -0.003 0.000 0.193 378 E C -0.062 176.600 176.600 0.104 0.000 0.998 378 E CA 0.668 56.923 56.400 -0.242 0.000 0.851 378 E CB 0.302 29.447 29.700 -0.925 0.000 0.795 378 E HN 0.504 nan 8.360 nan 0.000 0.492 379 E N -0.842 119.483 120.200 0.209 0.000 2.388 379 E HA 0.510 4.858 4.350 -0.003 0.000 0.281 379 E C -0.490 176.344 176.600 0.390 0.000 1.046 379 E CA -0.897 55.660 56.400 0.262 0.000 0.825 379 E CB 1.547 31.321 29.700 0.123 0.000 1.243 379 E HN 0.227 nan 8.360 nan 0.000 0.438 380 G N -0.581 108.383 108.800 0.274 0.000 2.576 380 G HA2 0.408 4.366 3.960 -0.003 0.000 0.686 380 G HA3 0.408 4.366 3.960 -0.003 0.000 0.686 380 G C -1.042 173.788 174.900 -0.116 0.000 1.242 380 G CA -0.399 44.688 45.100 -0.021 0.000 0.819 380 G HN 0.783 nan 8.290 nan 0.000 0.655 381 K N 1.847 121.923 120.400 -0.540 0.000 2.207 381 K HA 0.899 5.217 4.320 -0.003 0.000 0.255 381 K C 0.673 176.841 176.600 -0.719 0.000 0.941 381 K CA -0.300 55.746 56.287 -0.402 0.000 0.825 381 K CB 1.181 33.508 32.500 -0.288 0.000 1.119 381 K HN 0.846 nan 8.250 nan 0.000 0.430 382 M N 1.328 120.746 119.600 -0.304 0.000 2.245 382 M HA 0.196 4.674 4.480 -0.003 0.000 0.330 382 M C 0.822 176.979 176.300 -0.239 0.000 1.098 382 M CA 0.060 55.244 55.300 -0.194 0.000 1.172 382 M CB 1.377 34.039 32.600 0.102 0.000 1.467 382 M HN 0.769 nan 8.290 nan 0.000 0.454 383 T N 0.713 115.190 114.554 -0.128 0.000 2.824 383 T HA 0.520 4.868 4.350 -0.003 0.000 0.280 383 T C 0.920 175.621 174.700 0.001 0.000 0.995 383 T CA -0.346 61.711 62.100 -0.071 0.000 1.009 383 T CB 1.288 70.139 68.868 -0.028 0.000 0.955 383 T HN 0.706 nan 8.240 nan 0.000 0.452 384 A N 4.041 126.864 122.820 0.004 0.000 2.148 384 A HA -0.081 4.237 4.320 -0.003 0.000 0.222 384 A C 2.064 179.672 177.584 0.039 0.000 1.161 384 A CA 1.896 53.958 52.037 0.041 0.000 0.662 384 A CB -0.577 18.466 19.000 0.073 0.000 0.799 384 A HN 0.745 nan 8.150 nan 0.000 0.466 385 K N -0.438 119.986 120.400 0.039 0.000 2.365 385 K HA 0.025 4.344 4.320 -0.003 0.000 0.197 385 K C 1.002 177.647 176.600 0.074 0.000 1.042 385 K CA 1.201 57.514 56.287 0.044 0.000 0.987 385 K CB 0.004 32.520 32.500 0.027 0.000 0.779 385 K HN 0.561 nan 8.250 nan 0.000 0.484 386 V N -2.370 117.616 119.914 0.120 0.000 2.991 386 V HA 0.238 4.357 4.120 -0.003 0.000 0.355 386 V C 0.874 177.092 176.094 0.207 0.000 1.384 386 V CA -0.296 62.133 62.300 0.216 0.000 1.171 386 V CB 0.247 32.284 31.823 0.356 0.000 1.190 386 V HN -0.139 nan 8.190 nan 0.000 0.540 387 V N -0.020 119.925 119.914 0.052 0.000 2.323 387 V HA -0.054 4.064 4.120 -0.003 0.000 0.244 387 V C 2.825 178.886 176.094 -0.055 0.000 1.041 387 V CA 2.182 64.433 62.300 -0.082 0.000 1.025 387 V CB -0.539 31.034 31.823 -0.416 0.000 0.656 387 V HN 0.569 nan 8.190 nan 0.000 0.451 388 E N 0.897 121.078 120.200 -0.032 0.000 2.038 388 E HA -0.179 4.170 4.350 -0.003 0.000 0.195 388 E C 2.475 179.070 176.600 -0.009 0.000 1.000 388 E CA 1.840 58.231 56.400 -0.014 0.000 0.803 388 E CB -0.794 28.910 29.700 0.007 0.000 0.750 388 E HN 0.560 nan 8.360 nan 0.000 0.448 389 S N 1.137 116.841 115.700 0.007 0.000 2.370 389 S HA -0.173 4.296 4.470 -0.003 0.000 0.226 389 S C 2.074 176.584 174.600 -0.150 0.000 1.033 389 S CA 1.285 59.446 58.200 -0.066 0.000 1.011 389 S CB -0.302 62.883 63.200 -0.025 0.000 0.852 389 S HN 0.446 nan 8.310 nan 0.000 0.457 390 A N 1.513 124.337 122.820 0.008 0.000 1.972 390 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 390 A C 2.054 179.672 177.584 0.057 0.000 1.169 390 A CA 1.249 53.358 52.037 0.121 0.000 0.635 390 A CB -0.330 18.939 19.000 0.448 0.000 0.810 390 A HN 0.424 nan 8.150 nan 0.000 0.446 391 K N -0.412 119.994 120.400 0.009 0.000 2.103 391 K HA 0.020 4.338 4.320 -0.003 0.000 0.204 391 K C 2.299 178.899 176.600 -0.001 0.000 1.052 391 K CA 0.936 57.220 56.287 -0.004 0.000 0.945 391 K CB -0.241 32.249 32.500 -0.018 0.000 0.722 391 K HN 0.439 nan 8.250 nan 0.000 0.443 392 A N 1.656 124.463 122.820 -0.022 0.000 1.873 392 A HA -0.112 4.207 4.320 -0.003 0.000 0.215 392 A C 2.112 179.684 177.584 -0.020 0.000 1.186 392 A CA 1.107 53.131 52.037 -0.022 0.000 0.616 392 A CB -0.504 18.471 19.000 -0.041 0.000 0.823 392 A HN 0.129 nan 8.150 nan 0.000 0.442 393 I N -0.258 120.277 120.570 -0.058 0.000 2.142 393 I HA -0.257 3.911 4.170 -0.003 0.000 0.240 393 I C 2.291 178.443 176.117 0.058 0.000 1.078 393 I CA 1.267 62.545 61.300 -0.036 0.000 1.343 393 I CB -0.447 37.478 38.000 -0.126 0.000 1.046 393 I HN 0.251 nan 8.210 nan 0.000 0.405 394 L N 0.493 121.765 121.223 0.082 0.000 2.201 394 L HA -0.084 4.254 4.340 -0.003 0.000 0.212 394 L C 2.235 179.165 176.870 0.100 0.000 1.105 394 L CA 1.124 56.028 54.840 0.107 0.000 0.775 394 L CB -0.782 41.304 42.059 0.045 0.000 0.913 394 L HN 0.330 nan 8.230 nan 0.000 0.440 395 G N -1.317 107.523 108.800 0.068 0.000 3.233 395 G HA2 0.271 4.229 3.960 -0.003 0.000 0.227 395 G HA3 0.271 4.229 3.960 -0.003 0.000 0.227 395 G C 1.241 176.187 174.900 0.076 0.000 1.175 395 G CA 0.351 45.495 45.100 0.072 0.000 0.781 395 G HN 0.450 nan 8.290 nan 0.000 0.542 396 G N -0.320 108.523 108.800 0.072 0.000 2.168 396 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.257 396 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.257 396 G C 0.317 175.235 174.900 0.029 0.000 0.997 396 G CA 0.453 45.586 45.100 0.055 0.000 0.708 396 G HN 0.713 nan 8.290 nan 0.000 0.520 397 S N 0.271 115.981 115.700 0.017 0.000 2.454 397 S HA 0.555 5.023 4.470 -0.003 0.000 0.306 397 S C 0.363 174.955 174.600 -0.013 0.000 1.100 397 S CA -0.510 57.693 58.200 0.005 0.000 1.087 397 S CB 1.611 64.816 63.200 0.008 0.000 1.019 397 S HN 0.775 nan 8.310 nan 0.000 0.480 398 K N 0.893 121.284 120.400 -0.015 0.000 2.518 398 K HA 0.380 4.699 4.320 -0.003 0.000 0.276 398 K C -0.553 176.028 176.600 -0.031 0.000 0.974 398 K CA -0.366 55.906 56.287 -0.025 0.000 0.986 398 K CB 0.389 32.877 32.500 -0.020 0.000 0.901 398 K HN 0.321 nan 8.250 nan 0.000 0.497 399 V N 2.431 122.319 119.914 -0.043 0.000 2.924 399 V HA 0.298 4.417 4.120 -0.003 0.000 0.300 399 V C -1.269 174.800 176.094 -0.040 0.000 1.227 399 V CA -0.864 61.409 62.300 -0.044 0.000 0.954 399 V CB 2.026 33.808 31.823 -0.068 0.000 1.055 399 V HN 0.930 nan 8.190 nan 0.000 0.429 400 R N 3.606 124.092 120.500 -0.022 0.000 2.441 400 R HA 0.769 5.107 4.340 -0.003 0.000 0.284 400 R C -1.050 175.251 176.300 0.003 0.000 1.070 400 R CA -0.341 55.752 56.100 -0.011 0.000 1.047 400 R CB 1.798 32.096 30.300 -0.003 0.000 1.016 400 R HN 0.585 nan 8.270 nan 0.000 0.477 401 V N 1.930 121.855 119.914 0.020 0.000 2.962 401 V HA 0.181 4.299 4.120 -0.003 0.000 0.313 401 V C -0.577 175.572 176.094 0.092 0.000 1.099 401 V CA -1.009 61.331 62.300 0.067 0.000 0.971 401 V CB 2.499 34.376 31.823 0.090 0.000 1.028 401 V HN 0.703 nan 8.190 nan 0.000 0.430 402 D N 2.423 122.916 120.400 0.155 0.000 2.302 402 D HA 0.472 5.110 4.640 -0.003 0.000 0.248 402 D C -0.286 176.179 176.300 0.275 0.000 1.094 402 D CA -0.041 54.077 54.000 0.197 0.000 0.897 402 D CB 1.723 42.665 40.800 0.236 0.000 1.200 402 D HN 0.540 nan 8.370 nan 0.000 0.429 403 Q N 0.278 120.096 119.800 0.030 0.000 2.814 403 Q HA 0.307 4.645 4.340 -0.003 0.000 0.283 403 Q C -0.006 175.541 176.000 -0.755 0.000 1.071 403 Q CA -1.096 54.454 55.803 -0.422 0.000 0.849 403 Q CB 1.738 30.310 28.738 -0.277 0.000 1.437 403 Q HN 0.313 nan 8.270 nan 0.000 0.492 404 K N -0.274 119.518 120.400 -1.013 0.000 2.285 404 K HA 0.123 4.441 4.320 -0.003 0.000 0.255 404 K C 0.520 176.960 176.600 -0.266 0.000 1.000 404 K CA -0.045 55.852 56.287 -0.650 0.000 0.887 404 K CB -0.129 32.099 32.500 -0.453 0.000 0.997 404 K HN 0.921 nan 8.250 nan 0.000 0.510 405 C N -2.262 116.960 119.300 -0.129 0.000 0.168 405 C HA -0.182 4.276 4.460 -0.003 0.000 0.017 405 C C 0.833 175.798 174.990 -0.041 0.000 0.171 405 C CA 0.839 59.819 59.018 -0.063 0.000 0.499 405 C CB -2.045 25.653 27.740 -0.071 0.000 3.212 405 C HN 1.178 nan 8.230 nan 0.000 1.118 406 K N 1.189 121.569 120.400 -0.033 0.000 2.155 406 K HA 0.698 5.017 4.320 -0.003 0.000 0.240 406 K C 0.209 176.789 176.600 -0.033 0.000 1.193 406 K CA 1.313 57.589 56.287 -0.018 0.000 1.104 406 K CB -0.695 31.797 32.500 -0.014 0.000 1.558 406 K HN 2.286 nan 8.250 nan 0.000 0.313 407 S N -0.230 115.446 115.700 -0.040 0.000 2.595 407 S HA 0.877 5.345 4.470 -0.003 0.000 0.281 407 S C -0.270 174.315 174.600 -0.024 0.000 1.117 407 S CA -0.341 57.826 58.200 -0.055 0.000 0.873 407 S CB 1.643 64.775 63.200 -0.114 0.000 1.108 407 S HN 0.943 nan 8.310 nan 0.000 0.477 408 S N -0.599 115.086 115.700 -0.025 0.000 2.548 408 S HA 0.815 5.284 4.470 -0.003 0.000 0.278 408 S C -1.168 173.422 174.600 -0.018 0.000 1.150 408 S CA 0.320 58.519 58.200 -0.002 0.000 0.907 408 S CB 0.887 64.091 63.200 0.008 0.000 1.108 408 S HN 2.109 nan 8.310 nan 0.000 0.459 409 A N 3.188 126.001 122.820 -0.012 0.000 2.532 409 A HA 0.866 5.185 4.320 -0.003 0.000 0.290 409 A C -1.519 176.052 177.584 -0.023 0.000 1.143 409 A CA -0.677 51.345 52.037 -0.026 0.000 0.728 409 A CB 1.557 20.533 19.000 -0.039 0.000 1.317 409 A HN 0.643 nan 8.150 nan 0.000 0.414 410 Q N 1.229 121.009 119.800 -0.033 0.000 2.372 410 Q HA 0.350 4.689 4.340 -0.003 0.000 0.259 410 Q C -1.083 174.892 176.000 -0.041 0.000 0.993 410 Q CA -0.380 55.403 55.803 -0.034 0.000 0.854 410 Q CB 1.523 30.242 28.738 -0.032 0.000 1.231 410 Q HN 0.549 nan 8.270 nan 0.000 0.462 411 I N 3.331 123.873 120.570 -0.046 0.000 2.287 411 I HA 0.164 4.332 4.170 -0.003 0.000 0.290 411 I C 0.373 176.463 176.117 -0.045 0.000 1.069 411 I CA -0.371 60.897 61.300 -0.052 0.000 1.237 411 I CB 0.417 38.369 38.000 -0.081 0.000 1.418 411 I HN 0.317 nan 8.210 nan 0.000 0.481 412 D N 8.182 128.560 120.400 -0.036 0.000 2.360 412 D HA 0.201 4.839 4.640 -0.003 0.000 0.242 412 D C -2.179 174.106 176.300 -0.024 0.000 1.184 412 D CA -1.158 52.825 54.000 -0.029 0.000 0.930 412 D CB 0.646 41.429 40.800 -0.028 0.000 1.161 412 D HN 0.178 nan 8.370 nan 0.000 0.447 413 P HA -0.013 nan 4.420 nan 0.000 0.258 413 P C -0.833 176.455 177.300 -0.019 0.000 1.172 413 P CA 0.671 63.763 63.100 -0.013 0.000 0.762 413 P CB 0.308 32.001 31.700 -0.012 0.000 0.764 414 T N 5.432 119.983 114.554 -0.006 0.000 2.937 414 T HA 0.370 4.719 4.350 -0.003 0.000 0.297 414 T C -2.735 171.963 174.700 -0.003 0.000 0.991 414 T CA -1.765 60.329 62.100 -0.010 0.000 0.990 414 T CB 1.439 70.325 68.868 0.030 0.000 0.991 414 T HN 0.045 nan 8.240 nan 0.000 0.440 415 P HA 0.206 nan 4.420 nan 0.000 0.263 415 P C -0.827 176.582 177.300 0.181 0.000 1.195 415 P CA -0.235 62.728 63.100 -0.227 0.000 0.762 415 P CB 0.420 31.523 31.700 -0.994 0.000 0.799 416 V N 5.837 126.032 119.914 0.468 0.000 2.513 416 V HA 0.433 4.552 4.120 -0.003 0.000 0.299 416 V C 0.252 176.737 176.094 0.652 0.000 1.035 416 V CA -0.601 62.016 62.300 0.527 0.000 0.889 416 V CB 1.814 33.876 31.823 0.398 0.000 0.988 416 V HN 0.467 nan 8.190 nan 0.000 0.440 417 I N 4.955 125.858 120.570 0.555 0.000 2.418 417 I HA 0.572 4.740 4.170 -0.003 0.000 0.287 417 I C -0.813 175.545 176.117 0.402 0.000 1.008 417 I CA -0.449 61.044 61.300 0.322 0.000 1.104 417 I CB 1.559 39.642 38.000 0.137 0.000 1.264 417 I HN 0.379 nan 8.210 nan 0.000 0.438 418 V N 5.806 125.881 119.914 0.268 0.000 2.539 418 V HA 0.502 4.621 4.120 -0.003 0.000 0.292 418 V C 0.083 176.409 176.094 0.386 0.000 1.045 418 V CA -0.279 62.163 62.300 0.235 0.000 0.945 418 V CB 1.749 33.428 31.823 -0.241 0.000 0.993 418 V HN 0.741 nan 8.190 nan 0.000 0.464 419 T N 3.220 118.048 114.554 0.458 0.000 2.965 419 T HA 0.612 4.961 4.350 -0.003 0.000 0.306 419 T C -0.695 174.269 174.700 0.440 0.000 0.991 419 T CA -0.195 62.205 62.100 0.500 0.000 1.001 419 T CB 1.193 70.447 68.868 0.642 0.000 0.984 419 T HN 0.779 nan 8.240 nan 0.000 0.446 420 S N 2.023 118.036 115.700 0.522 0.000 2.611 420 S HA 0.697 5.166 4.470 -0.003 0.000 0.268 420 S C -0.204 174.672 174.600 0.460 0.000 1.156 420 S CA 0.111 58.594 58.200 0.471 0.000 0.817 420 S CB 0.860 64.334 63.200 0.455 0.000 1.122 420 S HN 0.779 nan 8.310 nan 0.000 0.466 421 N N 0.142 119.043 118.700 0.335 0.000 2.377 421 N HA 0.437 5.175 4.740 -0.003 0.000 0.259 421 N C 0.026 175.801 175.510 0.442 0.000 1.332 421 N CA 0.334 53.488 53.050 0.174 0.000 0.877 421 N CB 0.870 39.341 38.487 -0.026 0.000 1.299 421 N HN 0.862 nan 8.380 nan 0.000 0.501 422 T N -3.617 111.257 114.554 0.532 0.000 2.762 422 T HA 0.474 4.823 4.350 -0.003 0.000 0.272 422 T C -0.941 174.006 174.700 0.411 0.000 0.982 422 T CA -0.788 61.535 62.100 0.370 0.000 1.013 422 T CB 1.324 70.316 68.868 0.207 0.000 1.309 422 T HN 0.048 nan 8.240 nan 0.000 0.572 423 N N 1.032 119.865 118.700 0.223 0.000 2.485 423 N HA 0.198 4.937 4.740 -0.003 0.000 0.243 423 N C 0.971 176.501 175.510 0.035 0.000 0.987 423 N CA -0.519 52.637 53.050 0.177 0.000 0.940 423 N CB 0.833 39.390 38.487 0.117 0.000 1.122 423 N HN 0.533 nan 8.380 nan 0.000 0.509 424 M N 1.632 121.205 119.600 -0.045 0.000 2.065 424 M HA -0.143 4.336 4.480 -0.003 0.000 0.259 424 M C 1.892 178.038 176.300 -0.257 0.000 1.071 424 M CA 1.241 56.298 55.300 -0.406 0.000 1.109 424 M CB -1.129 30.802 32.600 -1.114 0.000 1.313 424 M HN 0.592 nan 8.290 nan 0.000 0.408 425 C N 0.662 119.884 119.300 -0.129 0.000 2.402 425 C HA 0.028 4.486 4.460 -0.003 0.000 0.301 425 C C 1.391 176.275 174.990 -0.177 0.000 1.455 425 C CA -0.082 58.879 59.018 -0.095 0.000 1.787 425 C CB -2.167 25.576 27.740 0.005 0.000 1.726 425 C HN 0.466 nan 8.230 nan 0.000 0.565 426 A N 0.661 123.328 122.820 -0.256 0.000 2.279 426 A HA 0.562 4.881 4.320 -0.003 0.000 0.306 426 A C -0.261 177.119 177.584 -0.340 0.000 1.300 426 A CA 0.032 51.761 52.037 -0.513 0.000 0.925 426 A CB 0.293 19.007 19.000 -0.476 0.000 1.152 426 A HN 0.203 nan 8.150 nan 0.000 0.544 427 V N 4.580 124.311 119.914 -0.304 0.000 2.483 427 V HA 0.340 4.458 4.120 -0.003 0.000 0.295 427 V C 0.181 176.186 176.094 -0.147 0.000 1.035 427 V CA -0.368 61.841 62.300 -0.153 0.000 0.896 427 V CB 1.560 33.398 31.823 0.024 0.000 0.986 427 V HN 0.767 nan 8.190 nan 0.000 0.447 428 I N 3.501 123.994 120.570 -0.128 0.000 2.385 428 I HA 0.399 4.568 4.170 -0.003 0.000 0.294 428 I C -0.645 175.439 176.117 -0.055 0.000 0.988 428 I CA -0.013 61.227 61.300 -0.100 0.000 1.265 428 I CB 1.511 39.440 38.000 -0.118 0.000 1.388 428 I HN 0.650 nan 8.210 nan 0.000 0.480 429 D N 4.901 125.283 120.400 -0.031 0.000 2.479 429 D HA 0.501 5.140 4.640 -0.003 0.000 0.246 429 D C 0.254 176.549 176.300 -0.007 0.000 1.336 429 D CA 0.479 54.475 54.000 -0.007 0.000 0.967 429 D CB 1.212 42.021 40.800 0.014 0.000 1.275 429 D HN 0.787 nan 8.370 nan 0.000 0.577 430 G N 4.045 112.839 108.800 -0.010 0.000 2.596 430 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.295 430 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.295 430 G C 0.231 175.125 174.900 -0.010 0.000 1.240 430 G CA -0.184 44.912 45.100 -0.008 0.000 0.985 430 G HN 0.602 nan 8.290 nan 0.000 0.555 431 N N 2.350 121.048 118.700 -0.004 0.000 3.091 431 N HA 0.403 5.142 4.740 -0.003 0.000 0.301 431 N C 0.124 175.637 175.510 0.004 0.000 1.325 431 N CA 0.994 54.043 53.050 -0.002 0.000 1.143 431 N CB -0.095 38.393 38.487 0.001 0.000 1.450 431 N HN 1.119 nan 8.380 nan 0.000 0.542 432 S N -1.924 113.776 115.700 0.001 0.000 2.645 432 S HA 0.320 4.789 4.470 -0.003 0.000 0.268 432 S C -0.823 173.777 174.600 0.000 0.000 1.110 432 S CA -0.908 57.299 58.200 0.012 0.000 0.823 432 S CB 1.678 64.891 63.200 0.022 0.000 1.091 432 S HN -0.034 nan 8.310 nan 0.000 0.466 433 T N 1.865 116.429 114.554 0.017 0.000 2.885 433 T HA 0.792 5.140 4.350 -0.003 0.000 0.285 433 T C -0.953 173.747 174.700 0.001 0.000 1.019 433 T CA -0.489 61.588 62.100 -0.039 0.000 1.010 433 T CB 1.734 70.548 68.868 -0.090 0.000 1.022 433 T HN 0.754 nan 8.240 nan 0.000 0.466 434 T N 2.562 117.064 114.554 -0.086 0.000 2.812 434 T HA 0.411 4.760 4.350 -0.003 0.000 0.282 434 T C -0.183 174.448 174.700 -0.115 0.000 0.990 434 T CA -0.529 61.566 62.100 -0.008 0.000 0.960 434 T CB 0.575 69.424 68.868 -0.032 0.000 0.948 434 T HN 0.406 nan 8.240 nan 0.000 0.438 435 F N 1.342 121.264 119.950 -0.046 0.000 2.645 435 F HA 0.180 4.705 4.527 -0.003 0.000 0.300 435 F C 2.073 177.824 175.800 -0.083 0.000 1.115 435 F CA -0.706 57.269 58.000 -0.043 0.000 1.355 435 F CB -0.210 38.770 39.000 -0.033 0.000 1.026 435 F HN 0.686 nan 8.300 nan 0.000 0.536 436 E N -0.779 119.402 120.200 -0.031 0.000 2.347 436 E HA -0.164 4.184 4.350 -0.003 0.000 0.196 436 E C 1.060 177.528 176.600 -0.222 0.000 1.008 436 E CA 1.218 57.522 56.400 -0.160 0.000 0.852 436 E CB -0.365 29.171 29.700 -0.274 0.000 0.783 436 E HN 0.438 nan 8.360 nan 0.000 0.505 437 H N 0.270 119.333 119.070 -0.013 0.000 2.539 437 H HA 0.070 4.624 4.556 -0.003 0.000 0.269 437 H C 1.741 177.036 175.328 -0.055 0.000 0.980 437 H CA 0.725 56.752 56.048 -0.035 0.000 1.152 437 H CB 0.317 30.051 29.762 -0.047 0.000 1.407 437 H HN 0.378 nan 8.280 nan 0.000 0.564 438 Q N 1.305 121.131 119.800 0.043 0.000 2.062 438 Q HA -0.292 4.046 4.340 -0.003 0.000 0.209 438 Q C 2.226 178.176 176.000 -0.083 0.000 0.996 438 Q CA 2.219 58.017 55.803 -0.010 0.000 0.859 438 Q CB 0.230 28.994 28.738 0.043 0.000 0.920 438 Q HN 0.199 nan 8.270 nan 0.000 0.415 439 Q N -0.140 119.619 119.800 -0.067 0.000 2.046 439 Q HA -0.058 4.281 4.340 -0.003 0.000 0.200 439 Q C -0.915 175.027 176.000 -0.097 0.000 0.975 439 Q CA 2.031 57.772 55.803 -0.104 0.000 0.836 439 Q CB -0.885 27.815 28.738 -0.064 0.000 0.896 439 Q HN 0.378 nan 8.270 nan 0.000 0.428 440 P HA -0.103 nan 4.420 nan 0.000 0.218 440 P C 0.902 178.178 177.300 -0.041 0.000 1.149 440 P CA 1.102 64.191 63.100 -0.019 0.000 0.817 440 P CB -0.035 31.685 31.700 0.033 0.000 0.785 441 L N -1.021 120.167 121.223 -0.059 0.000 2.109 441 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 441 L C 2.499 179.307 176.870 -0.103 0.000 1.086 441 L CA 1.394 56.185 54.840 -0.081 0.000 0.760 441 L CB -0.841 41.157 42.059 -0.102 0.000 0.910 441 L HN -0.012 nan 8.230 nan 0.000 0.437 442 Q N -0.283 119.371 119.800 -0.243 0.000 2.224 442 Q HA -0.178 4.160 4.340 -0.003 0.000 0.203 442 Q C 1.355 177.221 176.000 -0.223 0.000 0.970 442 Q CA 0.988 56.468 55.803 -0.538 0.000 0.865 442 Q CB 0.034 28.111 28.738 -1.102 0.000 0.922 442 Q HN 0.467 nan 8.270 nan 0.000 0.445 443 D N 0.218 120.529 120.400 -0.147 0.000 2.348 443 D HA -0.071 4.568 4.640 -0.003 0.000 0.216 443 D C 0.871 177.139 176.300 -0.052 0.000 0.970 443 D CA 0.834 54.778 54.000 -0.093 0.000 0.889 443 D CB 0.139 40.905 40.800 -0.056 0.000 0.912 443 D HN 0.192 nan 8.370 nan 0.000 0.524 444 R N -0.782 119.717 120.500 -0.002 0.000 2.468 444 R HA 0.334 4.673 4.340 -0.003 0.000 0.280 444 R C 0.432 176.789 176.300 0.094 0.000 0.963 444 R CA 0.041 56.170 56.100 0.047 0.000 1.083 444 R CB 0.546 30.878 30.300 0.052 0.000 1.200 444 R HN 0.079 nan 8.270 nan 0.000 0.541 445 M N -0.262 119.396 119.600 0.097 0.000 2.631 445 M HA 0.401 4.879 4.480 -0.003 0.000 0.288 445 M C -1.224 174.996 176.300 -0.133 0.000 1.260 445 M CA -0.762 54.619 55.300 0.134 0.000 0.842 445 M CB 2.312 35.084 32.600 0.286 0.000 1.743 445 M HN -0.208 nan 8.290 nan 0.000 0.461 446 F N 1.341 121.195 119.950 -0.160 0.000 2.460 446 F HA 0.465 4.990 4.527 -0.003 0.000 0.341 446 F C -0.058 175.440 175.800 -0.503 0.000 1.130 446 F CA -0.585 57.185 58.000 -0.384 0.000 0.962 446 F CB 1.492 40.320 39.000 -0.287 0.000 1.171 446 F HN 0.357 nan 8.300 nan 0.000 0.436 447 K N 4.279 124.230 120.400 -0.749 0.000 2.185 447 K HA 0.591 4.909 4.320 -0.003 0.000 0.269 447 K C -1.593 174.670 176.600 -0.561 0.000 0.987 447 K CA -0.323 55.554 56.287 -0.683 0.000 0.865 447 K CB 0.857 32.622 32.500 -1.224 0.000 1.090 447 K HN 0.459 nan 8.250 nan 0.000 0.450 448 F N 1.909 121.722 119.950 -0.228 0.000 2.508 448 F HA 0.326 4.851 4.527 -0.003 0.000 0.325 448 F C 0.025 175.810 175.800 -0.024 0.000 1.090 448 F CA -0.643 57.288 58.000 -0.116 0.000 0.945 448 F CB 2.022 40.884 39.000 -0.230 0.000 1.156 448 F HN 0.409 nan 8.300 nan 0.000 0.463 449 E N 4.169 124.585 120.200 0.360 0.000 2.165 449 E HA 0.473 4.821 4.350 -0.003 0.000 0.266 449 E C -1.298 175.465 176.600 0.271 0.000 0.889 449 E CA -0.574 55.987 56.400 0.269 0.000 0.756 449 E CB 2.237 32.081 29.700 0.240 0.000 1.131 449 E HN 0.450 nan 8.360 nan 0.000 0.411 450 L N 2.493 123.799 121.223 0.138 0.000 2.319 450 L HA 0.370 4.708 4.340 -0.003 0.000 0.281 450 L C 0.550 177.441 176.870 0.035 0.000 1.005 450 L CA -0.240 54.659 54.840 0.097 0.000 0.828 450 L CB 1.580 43.670 42.059 0.051 0.000 1.227 450 L HN 0.582 nan 8.230 nan 0.000 0.415 451 T N -0.664 113.921 114.554 0.051 0.000 2.987 451 T HA 0.034 4.383 4.350 -0.003 0.000 0.248 451 T C 1.215 175.931 174.700 0.027 0.000 0.997 451 T CA -0.002 62.112 62.100 0.024 0.000 1.013 451 T CB 0.145 69.031 68.868 0.030 0.000 1.077 451 T HN 0.601 nan 8.240 nan 0.000 0.483 452 R N 2.580 123.106 120.500 0.043 0.000 2.723 452 R HA 0.513 4.851 4.340 -0.003 0.000 0.358 452 R C 0.522 176.858 176.300 0.059 0.000 0.966 452 R CA 0.465 56.592 56.100 0.045 0.000 1.022 452 R CB -2.115 28.215 30.300 0.050 0.000 0.945 452 R HN 0.671 nan 8.270 nan 0.000 0.420 453 R N 1.473 122.001 120.500 0.047 0.000 2.480 453 R HA 0.558 4.896 4.340 -0.003 0.000 0.303 453 R C 1.100 177.459 176.300 0.098 0.000 0.985 453 R CA 0.585 56.717 56.100 0.054 0.000 1.051 453 R CB -1.171 29.151 30.300 0.037 0.000 0.935 453 R HN 1.850 nan 8.270 nan 0.000 0.410 454 L N 1.007 122.317 121.223 0.144 0.000 2.474 454 L HA 0.638 4.976 4.340 -0.003 0.000 0.259 454 L C 0.788 177.804 176.870 0.243 0.000 1.232 454 L CA 0.086 55.107 54.840 0.303 0.000 0.821 454 L CB -0.305 41.912 42.059 0.263 0.000 1.108 454 L HN 1.187 nan 8.230 nan 0.000 0.495 455 D N -1.997 118.637 120.400 0.390 0.000 2.326 455 D HA 0.623 5.262 4.640 -0.003 0.000 0.251 455 D C 0.292 176.718 176.300 0.210 0.000 1.023 455 D CA 0.211 54.346 54.000 0.225 0.000 0.966 455 D CB 0.266 41.153 40.800 0.145 0.000 1.156 455 D HN 1.953 nan 8.370 nan 0.000 0.494 456 H N -2.681 116.457 119.070 0.114 0.000 2.790 456 H HA 0.532 5.087 4.556 -0.003 0.000 0.358 456 H C 1.470 176.857 175.328 0.098 0.000 1.103 456 H CA 1.052 57.145 56.048 0.076 0.000 1.426 456 H CB -0.377 29.413 29.762 0.047 0.000 1.424 456 H HN 1.853 nan 8.280 nan 0.000 0.599 457 D N -0.932 119.508 120.400 0.068 0.000 3.090 457 D HA -0.068 4.570 4.640 -0.003 0.000 0.215 457 D C 0.163 176.548 176.300 0.142 0.000 1.140 457 D CA 1.485 55.529 54.000 0.073 0.000 0.937 457 D CB -2.483 38.355 40.800 0.064 0.000 1.108 457 D HN 1.743 nan 8.370 nan 0.000 0.420 458 F N -0.332 119.613 119.950 -0.008 0.000 2.539 458 F HA 0.664 5.191 4.527 0.001 0.000 0.328 458 F C 0.373 176.164 175.800 -0.015 0.000 1.148 458 F CA -0.003 57.990 58.000 -0.012 0.000 0.940 458 F CB 1.588 40.580 39.000 -0.013 0.000 1.194 458 F HN 1.021 nan 8.300 nan 0.000 0.438 459 G N 4.201 112.726 108.800 -0.459 0.000 2.361 459 G HA2 0.367 4.326 3.960 -0.003 0.000 0.305 459 G HA3 0.367 4.326 3.960 -0.003 0.000 0.305 459 G C -0.525 174.229 174.900 -0.244 0.000 1.367 459 G CA -0.346 44.391 45.100 -0.604 0.000 0.951 459 G HN 0.717 nan 8.290 nan 0.000 0.615 460 K N -2.411 117.856 120.400 -0.221 0.000 3.567 460 K HA -0.150 4.169 4.320 -0.003 0.000 0.263 460 K C 0.679 177.221 176.600 -0.098 0.000 0.932 460 K CA 1.082 57.296 56.287 -0.122 0.000 1.141 460 K CB -1.910 30.544 32.500 -0.076 0.000 1.255 460 K HN 2.137 nan 8.250 nan 0.000 0.577 461 V N 1.331 121.189 119.914 -0.093 0.000 4.156 461 V HA -0.246 3.873 4.120 -0.003 0.000 0.472 461 V C 0.585 176.650 176.094 -0.048 0.000 0.683 461 V CA 1.656 63.913 62.300 -0.070 0.000 1.888 461 V CB -1.027 30.726 31.823 -0.116 0.000 2.269 461 V HN 0.485 nan 8.190 nan 0.000 0.499 462 T N 4.436 118.977 114.554 -0.022 0.000 2.926 462 T HA 0.133 4.481 4.350 -0.003 0.000 0.307 462 T C 1.233 175.931 174.700 -0.004 0.000 1.059 462 T CA 0.465 62.560 62.100 -0.009 0.000 1.122 462 T CB 0.907 69.777 68.868 0.003 0.000 0.972 462 T HN 0.869 nan 8.240 nan 0.000 0.545 463 K N 2.071 122.472 120.400 0.002 0.000 2.147 463 K HA -0.177 4.141 4.320 -0.003 0.000 0.205 463 K C 2.114 178.731 176.600 0.029 0.000 1.049 463 K CA 1.560 57.854 56.287 0.011 0.000 0.936 463 K CB -0.073 32.432 32.500 0.009 0.000 0.722 463 K HN 0.525 nan 8.250 nan 0.000 0.446 464 Q N 1.482 121.299 119.800 0.028 0.000 2.061 464 Q HA -0.187 4.152 4.340 -0.003 0.000 0.204 464 Q C 1.415 177.449 176.000 0.057 0.000 0.984 464 Q CA 2.119 57.946 55.803 0.040 0.000 0.846 464 Q CB -0.063 28.694 28.738 0.031 0.000 0.902 464 Q HN 0.434 nan 8.270 nan 0.000 0.421 465 E N -0.958 119.268 120.200 0.043 0.000 2.153 465 E HA -0.139 4.210 4.350 -0.003 0.000 0.194 465 E C 1.953 178.618 176.600 0.107 0.000 0.988 465 E CA 1.136 57.569 56.400 0.055 0.000 0.811 465 E CB 0.027 29.737 29.700 0.017 0.000 0.746 465 E HN 0.199 nan 8.360 nan 0.000 0.466 466 V N 1.527 121.498 119.914 0.095 0.000 2.295 466 V HA -0.286 3.832 4.120 -0.003 0.000 0.246 466 V C 2.106 178.397 176.094 0.328 0.000 1.049 466 V CA 1.822 64.230 62.300 0.179 0.000 1.024 466 V CB -0.342 31.544 31.823 0.106 0.000 0.648 466 V HN 0.197 nan 8.190 nan 0.000 0.447 467 K N -0.255 120.268 120.400 0.205 0.000 2.063 467 K HA -0.200 4.118 4.320 -0.003 0.000 0.208 467 K C 1.902 178.647 176.600 0.241 0.000 1.048 467 K CA 1.766 58.174 56.287 0.201 0.000 0.928 467 K CB -0.305 32.263 32.500 0.113 0.000 0.713 467 K HN 0.491 nan 8.250 nan 0.000 0.442 468 D N 0.276 120.796 120.400 0.199 0.000 2.123 468 D HA -0.138 4.501 4.640 -0.003 0.000 0.200 468 D C 1.703 178.144 176.300 0.236 0.000 0.976 468 D CA 0.791 54.897 54.000 0.176 0.000 0.831 468 D CB -0.256 40.600 40.800 0.095 0.000 0.974 468 D HN 0.072 nan 8.370 nan 0.000 0.469 469 F N 0.736 120.747 119.950 0.101 0.000 2.095 469 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 469 F C 2.027 177.886 175.800 0.098 0.000 1.104 469 F CA 1.430 59.455 58.000 0.043 0.000 1.232 469 F CB -0.322 38.606 39.000 -0.120 0.000 0.987 469 F HN -0.169 nan 8.300 nan 0.000 0.475 470 F N -0.088 120.064 119.950 0.337 0.000 2.325 470 F HA -0.069 4.457 4.527 -0.002 0.000 0.299 470 F C 2.413 178.298 175.800 0.141 0.000 1.090 470 F CA 1.058 59.205 58.000 0.244 0.000 1.392 470 F CB -0.490 38.659 39.000 0.248 0.000 1.053 470 F HN -0.122 nan 8.300 nan 0.000 0.521 471 R N -0.449 120.230 120.500 0.297 0.000 2.093 471 R HA -0.170 4.168 4.340 -0.003 0.000 0.224 471 R C 1.942 178.356 176.300 0.189 0.000 1.101 471 R CA 1.344 57.565 56.100 0.202 0.000 0.979 471 R CB -1.276 29.128 30.300 0.172 0.000 0.877 471 R HN 0.391 nan 8.270 nan 0.000 0.441 472 W N 0.767 122.067 121.300 0.000 0.000 2.358 472 W HA -0.033 4.625 4.660 -0.003 0.000 0.303 472 W C 1.859 178.386 176.519 0.012 0.000 1.208 472 W CA 2.286 59.629 57.345 -0.004 0.000 1.274 472 W CB -0.557 28.782 29.460 -0.201 0.000 1.138 472 W HN 0.173 nan 8.180 nan 0.000 0.515 473 A N 0.328 123.097 122.820 -0.084 0.000 1.972 473 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 473 A C 2.041 179.530 177.584 -0.159 0.000 1.169 473 A CA 2.013 53.890 52.037 -0.267 0.000 0.635 473 A CB -0.848 18.010 19.000 -0.237 0.000 0.810 473 A HN 0.421 nan 8.150 nan 0.000 0.446 474 K N -0.568 119.807 120.400 -0.042 0.000 2.062 474 K HA -0.123 4.196 4.320 -0.003 0.000 0.205 474 K C 0.707 177.250 176.600 -0.095 0.000 1.051 474 K CA 1.376 57.646 56.287 -0.028 0.000 0.941 474 K CB -0.081 32.438 32.500 0.032 0.000 0.719 474 K HN 0.333 nan 8.250 nan 0.000 0.440 475 D N -0.158 120.172 120.400 -0.117 0.000 2.363 475 D HA -0.051 4.587 4.640 -0.003 0.000 0.220 475 D C -0.004 175.931 176.300 -0.609 0.000 0.994 475 D CA 0.898 54.727 54.000 -0.286 0.000 0.890 475 D CB 0.193 40.839 40.800 -0.257 0.000 0.906 475 D HN 0.368 nan 8.370 nan 0.000 0.530 476 H N -1.012 117.812 119.070 -0.410 0.000 2.790 476 H HA 0.245 4.800 4.556 -0.002 0.000 0.232 476 H C -0.502 174.615 175.328 -0.352 0.000 1.313 476 H CA -0.412 55.366 56.048 -0.450 0.000 1.011 476 H CB 0.204 29.469 29.762 -0.827 0.000 2.105 476 H HN -0.228 nan 8.280 nan 0.000 0.580 477 V N 2.286 122.112 119.914 -0.147 0.000 2.485 477 V HA 0.124 4.243 4.120 -0.003 0.000 0.287 477 V C 0.771 176.850 176.094 -0.025 0.000 1.022 477 V CA -0.273 61.979 62.300 -0.080 0.000 1.067 477 V CB 0.234 32.028 31.823 -0.049 0.000 0.967 477 V HN 0.355 nan 8.190 nan 0.000 0.479 478 V N 1.717 121.642 119.914 0.018 0.000 2.919 478 V HA 0.638 4.756 4.120 -0.003 0.000 0.316 478 V C -0.086 176.082 176.094 0.123 0.000 1.077 478 V CA -1.161 61.187 62.300 0.080 0.000 0.977 478 V CB 1.783 33.685 31.823 0.130 0.000 1.039 478 V HN 0.832 nan 8.190 nan 0.000 0.441 479 E N 1.045 121.334 120.200 0.148 0.000 2.414 479 E HA 0.386 4.735 4.350 -0.003 0.000 0.263 479 E C -1.012 175.732 176.600 0.240 0.000 1.000 479 E CA -0.164 56.342 56.400 0.176 0.000 0.914 479 E CB 1.280 31.072 29.700 0.153 0.000 0.948 479 E HN 0.667 nan 8.360 nan 0.000 0.444 480 V N 2.917 122.959 119.914 0.215 0.000 2.513 480 V HA 0.396 4.515 4.120 -0.003 0.000 0.299 480 V C 0.060 176.263 176.094 0.182 0.000 1.035 480 V CA -0.096 62.280 62.300 0.127 0.000 0.889 480 V CB 1.371 33.176 31.823 -0.030 0.000 0.988 480 V HN 0.851 nan 8.190 nan 0.000 0.440 481 E N 1.486 121.849 120.200 0.272 0.000 2.223 481 E HA 0.193 4.541 4.350 -0.003 0.000 0.282 481 E C -0.031 176.650 176.600 0.134 0.000 1.046 481 E CA -0.601 55.931 56.400 0.221 0.000 0.857 481 E CB 0.243 30.094 29.700 0.252 0.000 1.055 481 E HN 0.840 nan 8.360 nan 0.000 0.409 482 H N 2.134 121.193 119.070 -0.017 0.000 3.680 482 H HA 0.197 4.752 4.556 -0.003 0.000 0.204 482 H C 0.074 175.301 175.328 -0.167 0.000 1.738 482 H CA 0.650 56.620 56.048 -0.131 0.000 1.409 482 H CB -0.486 29.251 29.762 -0.041 0.000 1.730 482 H HN 0.732 nan 8.280 nan 0.000 0.684 483 E N 0.076 120.114 120.200 -0.270 0.000 2.312 483 E HA 0.127 4.476 4.350 -0.003 0.000 0.267 483 E C -0.013 176.400 176.600 -0.312 0.000 0.894 483 E CA -0.958 55.321 56.400 -0.201 0.000 0.773 483 E CB 0.915 30.610 29.700 -0.008 0.000 1.241 483 E HN 0.188 nan 8.360 nan 0.000 0.432 484 F N 1.782 121.527 119.950 -0.342 0.000 1.997 484 F HA -0.065 4.461 4.527 -0.002 0.000 0.296 484 F C 0.319 175.916 175.800 -0.337 0.000 1.160 484 F CA 1.272 59.036 58.000 -0.394 0.000 1.176 484 F CB -0.194 38.597 39.000 -0.348 0.000 0.964 484 F HN 0.497 nan 8.300 nan 0.000 0.484 485 Y N 0.758 120.969 120.300 -0.150 0.000 2.496 485 Y HA 0.283 4.832 4.550 -0.003 0.000 0.334 485 Y C 0.231 176.036 175.900 -0.159 0.000 1.080 485 Y CA -0.729 57.229 58.100 -0.237 0.000 1.355 485 Y CB 0.046 38.471 38.460 -0.058 0.000 1.193 485 Y HN -0.253 nan 8.280 nan 0.000 0.523 486 V N 3.628 123.473 119.914 -0.115 0.000 2.585 486 V HA 0.180 4.298 4.120 -0.003 0.000 0.296 486 V C 0.529 176.768 176.094 0.243 0.000 1.035 486 V CA -0.664 61.634 62.300 -0.003 0.000 1.084 486 V CB -0.166 31.355 31.823 -0.504 0.000 0.953 486 V HN 0.740 nan 8.190 nan 0.000 0.483 487 K N 4.117 124.671 120.400 0.257 0.000 2.368 487 K HA 0.269 4.587 4.320 -0.003 0.000 0.282 487 K C 0.720 177.346 176.600 0.043 0.000 1.035 487 K CA -0.202 56.134 56.287 0.081 0.000 0.973 487 K CB 0.030 32.505 32.500 -0.043 0.000 0.957 487 K HN 0.819 nan 8.250 nan 0.000 0.474 488 K N 1.266 121.572 120.400 -0.156 0.000 2.361 488 K HA 0.046 4.365 4.320 -0.003 0.000 0.196 488 K C 1.225 177.724 176.600 -0.167 0.000 1.039 488 K CA 0.473 56.568 56.287 -0.320 0.000 1.001 488 K CB 0.471 32.671 32.500 -0.500 0.000 0.795 488 K HN 0.822 nan 8.250 nan 0.000 0.495 489 G N 1.514 110.229 108.800 -0.141 0.000 2.202 489 G HA2 0.324 4.282 3.960 -0.003 0.000 0.251 489 G HA3 0.324 4.282 3.960 -0.003 0.000 0.251 489 G C 0.267 175.100 174.900 -0.111 0.000 1.219 489 G CA 0.540 45.569 45.100 -0.118 0.000 0.943 489 G HN 0.354 nan 8.290 nan 0.000 0.465 490 G N 0.000 108.756 108.800 -0.073 0.000 5.446 490 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 490 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 490 G CA 0.000 45.073 45.100 -0.044 0.000 0.502 490 G HN 0.000 nan 8.290 nan 0.000 0.925