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 1kkq_1_B DATA FIRST_RESID 200 DATA SEQUENCE TADLKSLAKR IYEAYLKNFN MNKVKARVIL SGKASNNPPF VIHDMETLCM DATA SEQUENCE AEKTLVAKLV ANGIQNKEAE VRIFHCCQCT SVETVTELTE FAKAIPGFAN DATA SEQUENCE LDLNDQVTLL KYGVYEAIFA MLSSVMNKDG MLVAYGNGFI TREFLKSLRK DATA SEQUENCE PFCDIMEPKF DFAMKFNALE LDDSDISLFV AAIICCGDRP GLLNVGHIEK DATA SEQUENCE MQEGIVHVLR LHLQSNHPDD IFLFPKLLQK MADLRQLVTE HAQLVQIIKK DATA SEQUENCE TESDAALHPL LQEIYRDMY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 200 T C 0.000 174.717 174.700 0.028 0.000 1.109 200 T CA 0.000 62.117 62.100 0.028 0.000 1.349 200 T CB 0.000 68.889 68.868 0.036 0.000 0.612 201 A N 0.432 123.264 122.820 0.020 0.000 2.026 201 A HA 0.538 4.859 4.320 0.000 0.000 0.201 201 A C 1.394 178.993 177.584 0.025 0.000 1.318 201 A CA 1.473 53.522 52.037 0.020 0.000 0.857 201 A CB 0.352 19.360 19.000 0.013 0.000 0.939 201 A HN 0.359 nan 8.150 nan 0.000 0.476 202 D N -1.956 118.460 120.400 0.026 0.000 2.556 202 D HA 0.168 4.808 4.640 0.000 0.000 0.237 202 D C 0.809 177.131 176.300 0.036 0.000 1.296 202 D CA -0.038 53.979 54.000 0.029 0.000 0.807 202 D CB 0.307 41.122 40.800 0.025 0.000 1.084 202 D HN 0.114 nan 8.370 nan 0.000 0.510 203 L N 0.325 121.572 121.223 0.041 0.000 2.470 203 L HA 0.277 4.617 4.340 0.000 0.000 0.219 203 L C 2.022 178.935 176.870 0.070 0.000 1.071 203 L CA 0.878 55.752 54.840 0.056 0.000 0.850 203 L CB -0.073 42.017 42.059 0.052 0.000 1.040 203 L HN -0.017 nan 8.230 nan 0.000 0.475 204 K N -1.230 119.207 120.400 0.060 0.000 2.097 204 K HA -0.059 4.261 4.320 0.000 0.000 0.205 204 K C 1.852 178.487 176.600 0.060 0.000 1.050 204 K CA 1.483 57.807 56.287 0.062 0.000 0.938 204 K CB -0.652 31.879 32.500 0.051 0.000 0.718 204 K HN 0.339 nan 8.250 nan 0.000 0.442 205 S N 1.160 116.891 115.700 0.053 0.000 2.603 205 S HA 0.053 4.523 4.470 0.000 0.000 0.220 205 S C 1.811 176.445 174.600 0.057 0.000 0.967 205 S CA -0.276 57.956 58.200 0.053 0.000 0.920 205 S CB -0.366 62.860 63.200 0.043 0.000 0.773 205 S HN 0.297 nan 8.310 nan 0.000 0.529 206 L N 1.282 122.540 121.223 0.058 0.000 1.944 206 L HA -0.128 4.212 4.340 0.000 0.000 0.218 206 L C 3.006 179.914 176.870 0.063 0.000 1.075 206 L CA 1.963 56.837 54.840 0.057 0.000 0.767 206 L CB -1.082 41.013 42.059 0.059 0.000 0.890 206 L HN 0.513 nan 8.230 nan 0.000 0.434 207 A N -0.195 122.658 122.820 0.056 0.000 1.978 207 A HA -0.295 4.025 4.320 0.000 0.000 0.220 207 A C 2.237 179.875 177.584 0.090 0.000 1.170 207 A CA 2.175 54.233 52.037 0.034 0.000 0.636 207 A CB -0.511 18.473 19.000 -0.026 0.000 0.810 207 A HN 0.544 nan 8.150 nan 0.000 0.448 208 K N -1.189 119.276 120.400 0.109 0.000 2.228 208 K HA -0.048 4.272 4.320 0.000 0.000 0.202 208 K C 2.070 178.750 176.600 0.132 0.000 1.051 208 K CA 0.731 57.107 56.287 0.149 0.000 0.960 208 K CB -0.055 32.514 32.500 0.115 0.000 0.743 208 K HN 0.211 nan 8.250 nan 0.000 0.458 209 R N 0.685 121.246 120.500 0.101 0.000 2.062 209 R HA 0.069 4.410 4.340 0.000 0.000 0.226 209 R C 2.245 178.615 176.300 0.117 0.000 1.125 209 R CA 1.202 57.351 56.100 0.082 0.000 0.966 209 R CB -0.474 29.859 30.300 0.054 0.000 0.861 209 R HN 0.323 nan 8.270 nan 0.000 0.433 210 I N 0.036 120.691 120.570 0.142 0.000 2.315 210 I HA -0.283 3.887 4.170 0.000 0.000 0.248 210 I C 2.262 178.618 176.117 0.399 0.000 1.117 210 I CA 1.032 62.467 61.300 0.226 0.000 1.404 210 I CB -0.316 37.795 38.000 0.185 0.000 1.071 210 I HN 0.085 nan 8.210 nan 0.000 0.419 211 Y N 1.900 122.284 120.300 0.141 0.000 2.314 211 Y HA -0.144 4.406 4.550 0.000 0.000 0.293 211 Y C 2.247 178.260 175.900 0.189 0.000 1.129 211 Y CA 1.290 59.460 58.100 0.118 0.000 1.201 211 Y CB -0.308 38.158 38.460 0.010 0.000 0.999 211 Y HN 0.196 nan 8.280 nan 0.000 0.541 212 E N -0.493 119.743 120.200 0.060 0.000 2.216 212 E HA -0.036 4.314 4.350 0.000 0.000 0.192 212 E C 2.217 178.854 176.600 0.062 0.000 0.988 212 E CA 0.651 57.019 56.400 -0.054 0.000 0.834 212 E CB -0.090 29.592 29.700 -0.030 0.000 0.772 212 E HN 0.490 nan 8.360 nan 0.000 0.479 213 A N 0.435 123.363 122.820 0.180 0.000 2.014 213 A HA -0.155 4.165 4.320 0.000 0.000 0.218 213 A C 1.893 179.694 177.584 0.363 0.000 1.163 213 A CA 0.796 52.965 52.037 0.220 0.000 0.652 213 A CB -0.404 18.715 19.000 0.197 0.000 0.808 213 A HN 0.378 nan 8.150 nan 0.000 0.449 214 Y N -0.418 120.058 120.300 0.292 0.000 2.243 214 Y HA 0.008 4.559 4.550 0.000 0.000 0.293 214 Y C 1.761 177.726 175.900 0.108 0.000 1.124 214 Y CA 1.131 59.300 58.100 0.115 0.000 1.159 214 Y CB -0.153 38.395 38.460 0.147 0.000 1.008 214 Y HN 0.170 nan 8.280 nan 0.000 0.527 215 L N 0.913 122.323 121.223 0.311 0.000 2.156 215 L HA -0.116 4.224 4.340 0.000 0.000 0.208 215 L C 2.393 179.262 176.870 -0.001 0.000 1.095 215 L CA 1.522 56.444 54.840 0.136 0.000 0.770 215 L CB -0.955 41.061 42.059 -0.072 0.000 0.914 215 L HN 0.154 nan 8.230 nan 0.000 0.439 216 K N -0.204 120.180 120.400 -0.025 0.000 2.031 216 K HA -0.074 4.246 4.320 0.000 0.000 0.205 216 K C 1.600 178.124 176.600 -0.128 0.000 1.049 216 K CA 1.449 57.698 56.287 -0.063 0.000 0.939 216 K CB 0.032 32.505 32.500 -0.046 0.000 0.717 216 K HN 0.382 nan 8.250 nan 0.000 0.438 217 N N -1.038 117.525 118.700 -0.227 0.000 2.422 217 N HA 0.015 4.755 4.740 0.000 0.000 0.181 217 N C -0.493 174.691 175.510 -0.542 0.000 1.080 217 N CA 0.111 52.926 53.050 -0.391 0.000 0.893 217 N CB 0.234 38.440 38.487 -0.468 0.000 0.973 217 N HN -0.064 nan 8.380 nan 0.000 0.456 218 F N 0.641 120.407 119.950 -0.306 0.000 2.404 218 F HA 0.285 4.812 4.527 0.001 0.000 0.354 218 F C 1.328 176.979 175.800 -0.248 0.000 1.122 218 F CA -1.204 56.587 58.000 -0.349 0.000 1.080 218 F CB 0.845 39.486 39.000 -0.598 0.000 1.131 218 F HN -0.009 nan 8.300 nan 0.000 0.471 219 N N 2.624 121.302 118.700 -0.038 0.000 2.457 219 N HA -0.060 4.680 4.740 0.000 0.000 0.180 219 N C 0.011 175.492 175.510 -0.050 0.000 1.050 219 N CA 0.878 53.876 53.050 -0.087 0.000 0.906 219 N CB 0.238 38.604 38.487 -0.201 0.000 0.968 219 N HN 0.339 nan 8.380 nan 0.000 0.445 220 M N 2.474 122.058 119.600 -0.028 0.000 2.006 220 M HA 0.182 4.663 4.480 0.000 0.000 0.314 220 M C -1.039 175.260 176.300 -0.002 0.000 0.926 220 M CA -0.605 54.693 55.300 -0.002 0.000 0.906 220 M CB 0.837 33.439 32.600 0.003 0.000 1.422 220 M HN 0.068 nan 8.290 nan 0.000 0.397 221 N N 2.029 120.757 118.700 0.048 0.000 2.431 221 N HA 0.288 5.028 4.740 0.000 0.000 0.289 221 N C 0.537 176.114 175.510 0.110 0.000 1.277 221 N CA -0.580 52.536 53.050 0.110 0.000 0.972 221 N CB 0.938 39.554 38.487 0.215 0.000 1.143 221 N HN 0.446 nan 8.380 nan 0.000 0.578 222 K N -0.816 119.671 120.400 0.145 0.000 2.243 222 K HA 0.092 4.413 4.320 0.000 0.000 0.201 222 K C 1.156 177.812 176.600 0.094 0.000 1.051 222 K CA 0.220 56.571 56.287 0.106 0.000 0.970 222 K CB -0.006 32.553 32.500 0.098 0.000 0.755 222 K HN 0.352 nan 8.250 nan 0.000 0.465 223 V N 1.962 121.940 119.914 0.107 0.000 2.244 223 V HA -0.259 3.862 4.120 0.000 0.000 0.244 223 V C 2.015 178.157 176.094 0.080 0.000 1.042 223 V CA 1.857 64.210 62.300 0.089 0.000 1.006 223 V CB -0.346 31.538 31.823 0.101 0.000 0.641 223 V HN 0.339 nan 8.190 nan 0.000 0.446 224 K N 0.305 120.755 120.400 0.084 0.000 2.044 224 K HA -0.225 4.095 4.320 0.000 0.000 0.210 224 K C 2.246 178.894 176.600 0.080 0.000 1.049 224 K CA 1.720 58.053 56.287 0.076 0.000 0.927 224 K CB -0.519 32.025 32.500 0.073 0.000 0.713 224 K HN 0.488 nan 8.250 nan 0.000 0.443 225 A N 1.396 124.267 122.820 0.085 0.000 1.933 225 A HA -0.130 4.191 4.320 0.000 0.000 0.218 225 A C 1.956 179.597 177.584 0.095 0.000 1.175 225 A CA 1.158 53.252 52.037 0.095 0.000 0.628 225 A CB -0.238 18.818 19.000 0.093 0.000 0.814 225 A HN 0.115 nan 8.150 nan 0.000 0.444 226 R N -0.666 119.882 120.500 0.080 0.000 2.316 226 R HA 0.063 4.403 4.340 0.000 0.000 0.202 226 R C 1.331 177.666 176.300 0.059 0.000 1.029 226 R CA 0.686 56.828 56.100 0.070 0.000 1.018 226 R CB -0.310 30.024 30.300 0.056 0.000 0.888 226 R HN 0.426 nan 8.270 nan 0.000 0.471 227 V N 0.098 120.048 119.914 0.061 0.000 3.644 227 V HA 0.059 4.179 4.120 0.000 0.000 0.267 227 V C 1.838 177.964 176.094 0.053 0.000 1.277 227 V CA 0.538 62.868 62.300 0.050 0.000 1.096 227 V CB 0.159 32.012 31.823 0.049 0.000 0.828 227 V HN 0.127 nan 8.190 nan 0.000 0.446 228 I N -0.985 119.627 120.570 0.069 0.000 2.628 228 I HA -0.052 4.118 4.170 0.000 0.000 0.255 228 I C 2.025 178.181 176.117 0.064 0.000 1.119 228 I CA 0.900 62.245 61.300 0.074 0.000 1.448 228 I CB 0.062 38.123 38.000 0.103 0.000 1.133 228 I HN 0.226 nan 8.210 nan 0.000 0.438 229 L N -0.207 121.065 121.223 0.082 0.000 1.950 229 L HA -0.192 4.149 4.340 0.000 0.000 0.210 229 L C 2.528 179.407 176.870 0.015 0.000 1.079 229 L CA 1.897 56.780 54.840 0.072 0.000 0.754 229 L CB -0.642 41.495 42.059 0.131 0.000 0.889 229 L HN 0.171 nan 8.230 nan 0.000 0.433 230 S N -0.931 114.786 115.700 0.029 0.000 2.527 230 S HA 0.075 4.546 4.470 0.000 0.000 0.227 230 S C 1.907 176.514 174.600 0.011 0.000 1.059 230 S CA 0.449 58.654 58.200 0.009 0.000 0.919 230 S CB -0.074 63.137 63.200 0.018 0.000 0.805 230 S HN 0.437 nan 8.310 nan 0.000 0.500 231 G N 2.537 111.352 108.800 0.024 0.000 2.547 231 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 231 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 231 G C 0.542 175.451 174.900 0.016 0.000 1.140 231 G CA 1.340 46.453 45.100 0.023 0.000 0.760 231 G HN 0.782 nan 8.290 nan 0.000 0.583 232 K N -0.139 120.271 120.400 0.015 0.000 4.298 232 K HA -0.064 4.256 4.320 0.000 0.000 0.272 232 K C 0.236 176.842 176.600 0.010 0.000 0.757 232 K CA 0.756 57.049 56.287 0.009 0.000 0.665 232 K CB -2.010 30.485 32.500 -0.008 0.000 1.918 232 K HN 0.500 nan 8.250 nan 0.000 0.412 233 A N 1.059 123.889 122.820 0.017 0.000 3.282 233 A HA 0.519 4.839 4.320 0.000 0.000 0.287 233 A C -0.033 177.561 177.584 0.018 0.000 1.366 233 A CA 0.241 52.288 52.037 0.016 0.000 1.069 233 A CB 0.084 19.095 19.000 0.019 0.000 1.109 233 A HN 1.042 nan 8.150 nan 0.000 0.638 234 S N 0.188 115.898 115.700 0.016 0.000 2.744 234 S HA 0.095 4.566 4.470 0.000 0.000 0.310 234 S C -1.216 173.394 174.600 0.017 0.000 0.896 234 S CA -0.838 57.373 58.200 0.018 0.000 0.807 234 S CB 0.221 63.436 63.200 0.025 0.000 1.007 234 S HN 0.510 nan 8.310 nan 0.000 0.483 235 N N 2.541 121.249 118.700 0.015 0.000 2.327 235 N HA 0.288 5.029 4.740 0.000 0.000 0.257 235 N C 0.124 175.646 175.510 0.021 0.000 1.281 235 N CA 1.174 54.232 53.050 0.013 0.000 0.942 235 N CB 0.279 38.772 38.487 0.010 0.000 1.199 235 N HN 1.155 nan 8.380 nan 0.000 0.532 236 N N -0.175 118.540 118.700 0.024 0.000 2.729 236 N HA -0.090 4.651 4.740 0.000 0.000 0.259 236 N C -2.704 172.834 175.510 0.045 0.000 1.119 236 N CA -0.071 53.000 53.050 0.036 0.000 0.679 236 N CB -1.118 37.389 38.487 0.035 0.000 0.892 236 N HN 0.429 nan 8.380 nan 0.000 0.558 237 P HA 0.434 nan 4.420 nan 0.000 0.279 237 P C -2.491 174.857 177.300 0.080 0.000 1.282 237 P CA -0.890 62.234 63.100 0.039 0.000 0.788 237 P CB -0.166 31.531 31.700 -0.005 0.000 1.139 238 P HA 0.003 nan 4.420 nan 0.000 0.266 238 P C -0.378 177.039 177.300 0.194 0.000 1.195 238 P CA 0.010 63.209 63.100 0.166 0.000 0.768 238 P CB 0.119 31.939 31.700 0.200 0.000 0.838 239 F N 4.469 124.475 119.950 0.093 0.000 2.487 239 F HA 0.098 4.626 4.527 0.001 0.000 0.364 239 F C -0.068 175.818 175.800 0.145 0.000 1.126 239 F CA -0.399 57.655 58.000 0.090 0.000 1.135 239 F CB -0.143 38.897 39.000 0.066 0.000 1.127 239 F HN 0.023 nan 8.300 nan 0.000 0.559 240 V N 8.060 127.767 119.914 -0.345 0.000 2.740 240 V HA 0.044 4.165 4.120 0.000 0.000 0.303 240 V C 0.571 176.435 176.094 -0.384 0.000 1.054 240 V CA -0.012 62.168 62.300 -0.199 0.000 1.106 240 V CB 0.787 32.571 31.823 -0.067 0.000 0.957 240 V HN 0.560 nan 8.190 nan 0.000 0.486 241 I N 4.969 125.503 120.570 -0.060 0.000 2.418 241 I HA 0.430 4.601 4.170 0.000 0.000 0.287 241 I C 0.185 176.308 176.117 0.011 0.000 1.008 241 I CA -0.304 60.931 61.300 -0.108 0.000 1.104 241 I CB 1.283 39.306 38.000 0.039 0.000 1.264 241 I HN 1.003 nan 8.210 nan 0.000 0.438 242 H N 1.956 120.788 119.070 -0.397 0.000 3.726 242 H HA 0.381 4.937 4.556 0.000 0.000 0.262 242 H C -1.189 173.532 175.328 -1.012 0.000 1.181 242 H CA -0.676 55.095 56.048 -0.462 0.000 1.143 242 H CB 0.252 29.912 29.762 -0.171 0.000 1.627 242 H HN 0.537 nan 8.280 nan 0.000 0.750 243 D N -1.019 118.405 120.400 -1.627 0.000 2.663 243 D HA 0.105 4.745 4.640 0.000 0.000 0.233 243 D C 0.487 176.300 176.300 -0.811 0.000 1.240 243 D CA -0.938 52.352 54.000 -1.184 0.000 0.774 243 D CB 0.796 41.243 40.800 -0.589 0.000 1.443 243 D HN -0.084 nan 8.370 nan 0.000 0.441 244 M N 0.466 119.865 119.600 -0.335 0.000 2.514 244 M HA -0.132 4.348 4.480 0.000 0.000 0.259 244 M C 1.568 177.804 176.300 -0.107 0.000 1.073 244 M CA 1.603 56.862 55.300 -0.069 0.000 1.049 244 M CB -0.503 32.116 32.600 0.032 0.000 1.392 244 M HN 0.689 nan 8.290 nan 0.000 0.466 245 E N -1.095 118.991 120.200 -0.190 0.000 2.030 245 E HA -0.156 4.194 4.350 0.000 0.000 0.189 245 E C 1.823 178.353 176.600 -0.117 0.000 0.974 245 E CA 1.675 57.999 56.400 -0.127 0.000 0.807 245 E CB -0.116 29.508 29.700 -0.127 0.000 0.771 245 E HN 0.570 nan 8.360 nan 0.000 0.451 246 T N 0.850 115.257 114.554 -0.245 0.000 2.674 246 T HA -0.218 4.132 4.350 0.000 0.000 0.265 246 T C 2.050 176.719 174.700 -0.051 0.000 1.039 246 T CA 1.383 63.381 62.100 -0.170 0.000 1.150 246 T CB -0.715 67.866 68.868 -0.480 0.000 0.864 246 T HN 0.250 nan 8.240 nan 0.000 0.427 247 L N 0.389 121.530 121.223 -0.137 0.000 2.351 247 L HA 0.092 4.432 4.340 0.000 0.000 0.220 247 L C 2.174 179.086 176.870 0.071 0.000 1.127 247 L CA 0.758 55.627 54.840 0.049 0.000 0.786 247 L CB -1.172 41.006 42.059 0.198 0.000 0.914 247 L HN 0.485 nan 8.230 nan 0.000 0.443 248 C N -1.119 118.199 119.300 0.030 0.000 2.780 248 C HA 0.221 4.681 4.460 0.000 0.000 0.267 248 C C 2.345 177.362 174.990 0.045 0.000 1.266 248 C CA 0.125 59.161 59.018 0.031 0.000 1.709 248 C CB -0.584 27.159 27.740 0.005 0.000 1.975 248 C HN 0.649 nan 8.230 nan 0.000 0.582 249 M N -0.162 119.496 119.600 0.097 0.000 2.394 249 M HA 0.084 4.564 4.480 0.000 0.000 0.266 249 M C 2.282 178.627 176.300 0.074 0.000 1.098 249 M CA 1.196 56.545 55.300 0.083 0.000 1.149 249 M CB -0.279 32.415 32.600 0.158 0.000 1.369 249 M HN 0.375 nan 8.290 nan 0.000 0.450 250 A N 1.376 124.321 122.820 0.209 0.000 1.836 250 A HA -0.196 4.124 4.320 0.000 0.000 0.212 250 A C 1.773 179.399 177.584 0.070 0.000 1.243 250 A CA 2.052 54.205 52.037 0.193 0.000 0.620 250 A CB -1.047 18.117 19.000 0.273 0.000 0.889 250 A HN 0.513 nan 8.150 nan 0.000 0.463 251 E N 0.876 121.114 120.200 0.064 0.000 2.253 251 E HA -0.281 4.069 4.350 0.000 0.000 0.202 251 E C 1.562 178.155 176.600 -0.012 0.000 1.014 251 E CA 1.951 58.361 56.400 0.017 0.000 0.823 251 E CB -0.722 28.981 29.700 0.006 0.000 0.736 251 E HN 0.725 nan 8.360 nan 0.000 0.478 252 K N 0.247 120.644 120.400 -0.005 0.000 2.001 252 K HA -0.186 4.134 4.320 0.000 0.000 0.214 252 K C 2.154 178.734 176.600 -0.033 0.000 1.050 252 K CA 2.481 58.755 56.287 -0.022 0.000 0.934 252 K CB -0.347 32.142 32.500 -0.019 0.000 0.718 252 K HN 0.464 nan 8.250 nan 0.000 0.443 253 T N -0.730 113.800 114.554 -0.040 0.000 3.009 253 T HA -0.056 4.295 4.350 0.000 0.000 0.258 253 T C 1.881 176.556 174.700 -0.042 0.000 1.063 253 T CA 0.440 62.510 62.100 -0.050 0.000 1.139 253 T CB -0.212 68.609 68.868 -0.077 0.000 0.890 253 T HN 0.127 nan 8.240 nan 0.000 0.471 254 L N 2.121 123.323 121.223 -0.035 0.000 2.034 254 L HA 0.018 4.358 4.340 0.000 0.000 0.217 254 L C 0.848 177.702 176.870 -0.027 0.000 1.077 254 L CA 1.461 56.280 54.840 -0.035 0.000 0.769 254 L CB -0.777 41.272 42.059 -0.017 0.000 0.890 254 L HN 0.226 nan 8.230 nan 0.000 0.435 255 V N 0.695 120.596 119.914 -0.021 0.000 2.368 255 V HA 0.254 4.375 4.120 0.000 0.000 0.266 255 V C 1.600 177.685 176.094 -0.016 0.000 1.045 255 V CA 0.193 62.487 62.300 -0.011 0.000 0.899 255 V CB 0.353 32.163 31.823 -0.023 0.000 1.006 255 V HN 0.470 nan 8.190 nan 0.000 0.470 256 A N 4.706 127.522 122.820 -0.008 0.000 2.042 256 A HA -0.210 4.110 4.320 0.000 0.000 0.222 256 A C 1.946 179.523 177.584 -0.011 0.000 1.167 256 A CA 1.808 53.839 52.037 -0.010 0.000 0.649 256 A CB -0.241 18.758 19.000 -0.001 0.000 0.809 256 A HN 0.760 nan 8.150 nan 0.000 0.457 257 K N -0.335 120.060 120.400 -0.008 0.000 2.520 257 K HA 0.353 4.674 4.320 0.000 0.000 0.205 257 K C -0.190 176.397 176.600 -0.022 0.000 1.035 257 K CA -0.051 56.229 56.287 -0.012 0.000 1.188 257 K CB -0.165 32.333 32.500 -0.004 0.000 0.894 257 K HN 0.442 nan 8.250 nan 0.000 0.497 258 L N 1.220 122.426 121.223 -0.028 0.000 3.186 258 L HA 0.186 4.527 4.340 0.000 0.000 0.292 258 L C 0.186 177.036 176.870 -0.033 0.000 1.303 258 L CA -0.163 54.655 54.840 -0.037 0.000 0.940 258 L CB 1.588 43.614 42.059 -0.055 0.000 1.358 258 L HN -0.011 nan 8.230 nan 0.000 0.581 259 V N -0.384 119.514 119.914 -0.027 0.000 3.330 259 V HA 0.509 4.630 4.120 0.000 0.000 0.309 259 V C 0.619 176.700 176.094 -0.021 0.000 1.481 259 V CA 0.762 63.047 62.300 -0.025 0.000 1.068 259 V CB 1.152 32.959 31.823 -0.027 0.000 0.935 259 V HN 0.378 nan 8.190 nan 0.000 0.453 260 A N 0.225 123.032 122.820 -0.020 0.000 2.948 260 A HA 0.360 4.680 4.320 0.000 0.000 0.220 260 A C -0.012 177.562 177.584 -0.017 0.000 1.392 260 A CA 0.382 52.409 52.037 -0.017 0.000 1.430 260 A CB -0.569 18.422 19.000 -0.015 0.000 1.161 260 A HN 0.397 nan 8.150 nan 0.000 0.840 261 N N -0.246 118.442 118.700 -0.020 0.000 3.046 261 N HA 0.443 5.183 4.740 0.000 0.000 0.240 261 N C 1.300 176.799 175.510 -0.020 0.000 1.017 261 N CA 1.912 54.950 53.050 -0.020 0.000 1.126 261 N CB 0.677 39.150 38.487 -0.024 0.000 1.642 261 N HN 0.878 nan 8.380 nan 0.000 0.548 262 G N -0.577 108.209 108.800 -0.024 0.000 3.743 262 G HA2 0.069 4.029 3.960 0.000 0.000 0.220 262 G HA3 0.069 4.029 3.960 0.000 0.000 0.220 262 G C -0.522 174.362 174.900 -0.027 0.000 0.914 262 G CA -0.402 44.685 45.100 -0.022 0.000 0.851 262 G HN 0.156 nan 8.290 nan 0.000 0.573 263 I N 2.262 122.809 120.570 -0.037 0.000 2.337 263 I HA 0.391 4.561 4.170 0.000 0.000 0.291 263 I C 1.036 177.126 176.117 -0.045 0.000 1.046 263 I CA 0.169 61.440 61.300 -0.047 0.000 1.324 263 I CB 1.301 39.255 38.000 -0.077 0.000 1.409 263 I HN 0.469 nan 8.210 nan 0.000 0.494 264 Q N 3.965 123.745 119.800 -0.034 0.000 1.719 264 Q HA 0.134 4.474 4.340 0.000 0.000 0.171 264 Q C 0.112 176.101 176.000 -0.018 0.000 0.727 264 Q CA -0.274 55.513 55.803 -0.027 0.000 0.786 264 Q CB 0.318 29.043 28.738 -0.023 0.000 1.209 264 Q HN 0.712 nan 8.270 nan 0.000 0.383 265 N N 0.741 119.431 118.700 -0.016 0.000 2.127 265 N HA 0.057 4.797 4.740 0.000 0.000 0.229 265 N C 0.491 175.997 175.510 -0.006 0.000 1.374 265 N CA 0.281 53.326 53.050 -0.009 0.000 0.763 265 N CB 0.601 39.085 38.487 -0.006 0.000 1.269 265 N HN 0.194 nan 8.380 nan 0.000 0.516 266 K N 0.687 121.081 120.400 -0.009 0.000 2.002 266 K HA -0.073 4.248 4.320 0.000 0.000 0.209 266 K C 0.505 177.105 176.600 0.000 0.000 1.048 266 K CA 1.127 57.411 56.287 -0.004 0.000 0.930 266 K CB 0.031 32.527 32.500 -0.006 0.000 0.714 266 K HN 0.225 nan 8.250 nan 0.000 0.438 267 E N -0.546 119.652 120.200 -0.003 0.000 2.642 267 E HA 0.232 4.582 4.350 0.000 0.000 0.374 267 E C -0.309 176.277 176.600 -0.022 0.000 0.961 267 E CA -0.073 56.325 56.400 -0.003 0.000 0.748 267 E CB 1.021 30.724 29.700 0.005 0.000 1.516 267 E HN 0.165 nan 8.360 nan 0.000 0.388 268 A N 4.239 127.051 122.820 -0.014 0.000 2.042 268 A HA -0.239 4.081 4.320 0.000 0.000 0.222 268 A C 1.594 179.140 177.584 -0.063 0.000 1.167 268 A CA 1.759 53.787 52.037 -0.015 0.000 0.649 268 A CB -0.313 18.700 19.000 0.022 0.000 0.809 268 A HN 0.717 nan 8.150 nan 0.000 0.457 269 E N -0.326 119.784 120.200 -0.148 0.000 2.208 269 E HA -0.075 4.275 4.350 0.000 0.000 0.193 269 E C 1.765 178.091 176.600 -0.458 0.000 0.988 269 E CA 1.161 57.334 56.400 -0.379 0.000 0.828 269 E CB -0.454 28.890 29.700 -0.594 0.000 0.763 269 E HN 0.449 nan 8.360 nan 0.000 0.478 270 V N 1.260 121.018 119.914 -0.260 0.000 3.306 270 V HA -0.085 4.036 4.120 0.000 0.000 0.264 270 V C 2.360 178.511 176.094 0.095 0.000 1.149 270 V CA 0.900 63.145 62.300 -0.092 0.000 1.143 270 V CB -0.465 31.336 31.823 -0.038 0.000 0.767 270 V HN 0.122 nan 8.190 nan 0.000 0.476 271 R N 0.449 120.966 120.500 0.027 0.000 2.062 271 R HA -0.023 4.317 4.340 0.000 0.000 0.226 271 R C 2.196 178.547 176.300 0.085 0.000 1.125 271 R CA 1.404 57.534 56.100 0.050 0.000 0.966 271 R CB -0.185 30.116 30.300 0.000 0.000 0.861 271 R HN 0.462 nan 8.270 nan 0.000 0.433 272 I N 0.349 120.943 120.570 0.039 0.000 2.264 272 I HA -0.269 3.901 4.170 0.000 0.000 0.248 272 I C 2.148 178.312 176.117 0.078 0.000 1.111 272 I CA 1.172 62.495 61.300 0.038 0.000 1.382 272 I CB -0.434 37.546 38.000 -0.034 0.000 1.060 272 I HN 0.187 nan 8.210 nan 0.000 0.418 273 F N 1.711 121.643 119.950 -0.029 0.000 2.084 273 F HA -0.267 4.261 4.527 0.000 0.000 0.296 273 F C 2.742 178.593 175.800 0.085 0.000 1.111 273 F CA 2.009 60.023 58.000 0.024 0.000 1.224 273 F CB -0.651 38.352 39.000 0.006 0.000 0.991 273 F HN 0.088 nan 8.300 nan 0.000 0.471 274 H N 0.452 119.516 119.070 -0.010 0.000 2.257 274 H HA -0.254 4.302 4.556 0.000 0.000 0.292 274 H C 1.797 177.026 175.328 -0.166 0.000 1.075 274 H CA 2.568 58.560 56.048 -0.094 0.000 1.212 274 H CB -0.999 28.801 29.762 0.064 0.000 1.354 274 H HN 0.372 nan 8.280 nan 0.000 0.497 275 C N 0.453 119.944 119.300 0.317 0.000 2.536 275 C HA 0.082 4.542 4.460 0.000 0.000 0.285 275 C C 2.464 177.474 174.990 0.033 0.000 1.371 275 C CA 0.260 59.397 59.018 0.199 0.000 1.675 275 C CB -2.004 25.832 27.740 0.159 0.000 1.689 275 C HN 0.630 nan 8.230 nan 0.000 0.589 276 C N 0.350 119.615 119.300 -0.058 0.000 2.688 276 C HA 0.190 4.650 4.460 0.000 0.000 0.297 276 C C 1.787 176.689 174.990 -0.148 0.000 1.308 276 C CA 0.264 59.242 59.018 -0.066 0.000 1.726 276 C CB -1.688 26.024 27.740 -0.047 0.000 1.982 276 C HN 0.735 nan 8.230 nan 0.000 0.604 277 Q N -1.627 118.055 119.800 -0.197 0.000 2.185 277 Q HA 0.118 4.458 4.340 0.000 0.000 0.234 277 Q C 1.612 177.548 176.000 -0.106 0.000 0.819 277 Q CA 0.387 56.055 55.803 -0.224 0.000 0.961 277 Q CB 0.370 28.849 28.738 -0.432 0.000 1.140 277 Q HN 0.773 nan 8.270 nan 0.000 0.492 278 C N -0.590 118.685 119.300 -0.042 0.000 2.538 278 C HA 0.068 4.528 4.460 0.000 0.000 0.281 278 C C 1.962 176.979 174.990 0.044 0.000 1.320 278 C CA 0.419 59.451 59.018 0.023 0.000 1.714 278 C CB -0.763 27.017 27.740 0.066 0.000 2.095 278 C HN 0.336 nan 8.230 nan 0.000 0.497 279 T N 0.433 115.016 114.554 0.049 0.000 3.541 279 T HA -0.014 4.336 4.350 0.000 0.000 0.255 279 T C 1.283 176.004 174.700 0.035 0.000 1.158 279 T CA 0.974 63.121 62.100 0.079 0.000 1.000 279 T CB -0.301 68.614 68.868 0.079 0.000 1.008 279 T HN 0.555 nan 8.240 nan 0.000 0.568 280 S N -0.739 114.964 115.700 0.006 0.000 2.744 280 S HA 0.206 4.676 4.470 0.000 0.000 0.265 280 S C 1.319 175.901 174.600 -0.030 0.000 1.065 280 S CA -0.250 57.942 58.200 -0.014 0.000 1.191 280 S CB 0.467 63.656 63.200 -0.019 0.000 1.150 280 S HN 0.260 nan 8.310 nan 0.000 0.646 281 V N 1.271 121.169 119.914 -0.026 0.000 3.661 281 V HA 0.308 4.429 4.120 0.000 0.000 0.271 281 V C 1.908 177.975 176.094 -0.046 0.000 1.315 281 V CA 0.363 62.633 62.300 -0.051 0.000 1.072 281 V CB 0.448 32.236 31.823 -0.058 0.000 0.830 281 V HN 0.317 nan 8.190 nan 0.000 0.443 282 E N 0.271 120.463 120.200 -0.013 0.000 2.102 282 E HA -0.075 4.275 4.350 0.000 0.000 0.190 282 E C 2.215 178.795 176.600 -0.033 0.000 0.971 282 E CA 1.312 57.704 56.400 -0.013 0.000 0.821 282 E CB 0.057 29.779 29.700 0.037 0.000 0.777 282 E HN 0.475 nan 8.360 nan 0.000 0.460 283 T N 1.459 116.005 114.554 -0.014 0.000 2.746 283 T HA -0.119 4.231 4.350 0.000 0.000 0.267 283 T C 2.116 176.805 174.700 -0.020 0.000 1.039 283 T CA 1.081 63.179 62.100 -0.003 0.000 1.142 283 T CB -0.245 68.619 68.868 -0.007 0.000 0.866 283 T HN -0.048 nan 8.240 nan 0.000 0.444 284 V N 1.743 121.625 119.914 -0.054 0.000 2.332 284 V HA -0.217 3.904 4.120 0.000 0.000 0.248 284 V C 2.763 178.808 176.094 -0.081 0.000 1.055 284 V CA 2.193 64.444 62.300 -0.081 0.000 1.038 284 V CB -1.136 30.622 31.823 -0.108 0.000 0.651 284 V HN 0.578 nan 8.190 nan 0.000 0.450 285 T N 0.482 114.983 114.554 -0.088 0.000 2.777 285 T HA -0.184 4.166 4.350 0.000 0.000 0.266 285 T C 1.676 176.301 174.700 -0.125 0.000 1.040 285 T CA 1.715 63.750 62.100 -0.107 0.000 1.141 285 T CB -0.288 68.511 68.868 -0.115 0.000 0.868 285 T HN 0.807 nan 8.240 nan 0.000 0.444 286 E N 1.210 121.330 120.200 -0.133 0.000 2.208 286 E HA 0.058 4.408 4.350 0.000 0.000 0.193 286 E C 2.125 178.549 176.600 -0.294 0.000 0.988 286 E CA 0.468 56.720 56.400 -0.246 0.000 0.828 286 E CB -0.452 29.081 29.700 -0.280 0.000 0.763 286 E HN 0.354 nan 8.360 nan 0.000 0.478 287 L N 1.219 122.396 121.223 -0.077 0.000 2.201 287 L HA -0.102 4.238 4.340 0.000 0.000 0.212 287 L C 2.133 178.990 176.870 -0.023 0.000 1.105 287 L CA 1.210 56.088 54.840 0.063 0.000 0.775 287 L CB -0.131 41.993 42.059 0.109 0.000 0.913 287 L HN 0.193 nan 8.230 nan 0.000 0.440 288 T N -1.357 113.145 114.554 -0.087 0.000 2.942 288 T HA -0.093 4.258 4.350 0.000 0.000 0.265 288 T C 1.704 176.316 174.700 -0.147 0.000 1.062 288 T CA 0.698 62.734 62.100 -0.107 0.000 1.139 288 T CB 0.052 68.870 68.868 -0.083 0.000 0.883 288 T HN 0.256 nan 8.240 nan 0.000 0.468 289 E N 0.730 120.836 120.200 -0.157 0.000 2.072 289 E HA -0.018 4.333 4.350 0.000 0.000 0.190 289 E C 1.879 178.375 176.600 -0.174 0.000 0.982 289 E CA 0.620 56.923 56.400 -0.162 0.000 0.803 289 E CB -0.369 29.226 29.700 -0.174 0.000 0.755 289 E HN 0.496 nan 8.360 nan 0.000 0.453 290 F N 2.161 121.879 119.950 -0.388 0.000 2.069 290 F HA -0.184 4.344 4.527 0.001 0.000 0.298 290 F C 2.270 177.892 175.800 -0.298 0.000 1.113 290 F CA 1.636 59.417 58.000 -0.365 0.000 1.214 290 F CB -0.739 37.976 39.000 -0.475 0.000 0.978 290 F HN -0.032 nan 8.300 nan 0.000 0.474 291 A N 1.102 123.587 122.820 -0.557 0.000 1.958 291 A HA -0.287 4.034 4.320 0.000 0.000 0.221 291 A C 2.122 179.079 177.584 -1.045 0.000 1.178 291 A CA 2.324 53.767 52.037 -0.989 0.000 0.642 291 A CB -1.047 17.388 19.000 -0.942 0.000 0.816 291 A HN 0.680 nan 8.150 nan 0.000 0.453 292 K N -1.038 119.058 120.400 -0.506 0.000 2.404 292 K HA 0.491 4.811 4.320 0.000 0.000 0.194 292 K C 1.234 177.755 176.600 -0.132 0.000 1.023 292 K CA 0.728 56.911 56.287 -0.173 0.000 1.094 292 K CB 0.035 32.549 32.500 0.024 0.000 0.841 292 K HN 0.257 nan 8.250 nan 0.000 0.523 293 A N 1.338 124.017 122.820 -0.234 0.000 2.220 293 A HA 0.255 4.575 4.320 0.000 0.000 0.211 293 A C 0.778 178.259 177.584 -0.171 0.000 1.176 293 A CA -0.362 51.587 52.037 -0.146 0.000 0.834 293 A CB -0.059 18.878 19.000 -0.105 0.000 0.868 293 A HN 0.241 nan 8.150 nan 0.000 0.488 294 I N 1.981 122.363 120.570 -0.313 0.000 2.505 294 I HA 0.117 4.288 4.170 0.000 0.000 0.287 294 I C -2.239 173.832 176.117 -0.076 0.000 1.104 294 I CA -1.840 59.299 61.300 -0.269 0.000 1.387 294 I CB 0.762 38.503 38.000 -0.432 0.000 1.404 294 I HN 0.017 nan 8.210 nan 0.000 0.528 295 P HA -0.148 nan 4.420 nan 0.000 0.255 295 P C 0.770 178.100 177.300 0.050 0.000 1.141 295 P CA 1.003 64.113 63.100 0.017 0.000 0.767 295 P CB 0.165 31.876 31.700 0.018 0.000 0.726 296 G N 2.620 111.459 108.800 0.066 0.000 2.225 296 G HA2 -0.330 3.631 3.960 0.000 0.000 0.267 296 G HA3 -0.330 3.631 3.960 0.000 0.000 0.267 296 G C 0.440 175.405 174.900 0.107 0.000 1.024 296 G CA 0.277 45.428 45.100 0.085 0.000 0.784 296 G HN 0.542 nan 8.290 nan 0.000 0.507 297 F N 0.659 120.581 119.950 -0.046 0.000 2.274 297 F HA 0.480 5.008 4.527 0.001 0.000 0.288 297 F C 2.383 178.161 175.800 -0.037 0.000 1.069 297 F CA 1.514 59.478 58.000 -0.060 0.000 1.343 297 F CB -0.328 38.610 39.000 -0.104 0.000 1.089 297 F HN 0.237 nan 8.300 nan 0.000 0.517 298 A N 0.360 123.301 122.820 0.203 0.000 2.178 298 A HA -0.176 4.144 4.320 0.000 0.000 0.218 298 A C 1.196 178.771 177.584 -0.014 0.000 1.157 298 A CA 1.642 53.734 52.037 0.091 0.000 0.689 298 A CB -1.315 17.748 19.000 0.104 0.000 0.787 298 A HN 0.664 nan 8.150 nan 0.000 0.465 299 N N -0.758 117.933 118.700 -0.016 0.000 2.320 299 N HA 0.387 5.127 4.740 0.000 0.000 0.237 299 N C -0.424 175.064 175.510 -0.037 0.000 1.129 299 N CA -0.282 52.758 53.050 -0.017 0.000 0.854 299 N CB 0.366 38.863 38.487 0.016 0.000 1.083 299 N HN 0.369 nan 8.380 nan 0.000 0.504 300 L N -0.403 120.749 121.223 -0.118 0.000 2.376 300 L HA 0.305 4.646 4.340 0.000 0.000 0.267 300 L C 0.255 177.047 176.870 -0.130 0.000 1.035 300 L CA -0.977 53.782 54.840 -0.135 0.000 0.800 300 L CB 0.736 42.609 42.059 -0.309 0.000 1.290 300 L HN -0.005 nan 8.230 nan 0.000 0.462 301 D N 0.644 120.981 120.400 -0.105 0.000 2.363 301 D HA -0.002 4.638 4.640 0.000 0.000 0.263 301 D C 1.096 177.330 176.300 -0.109 0.000 1.258 301 D CA 0.264 54.213 54.000 -0.084 0.000 0.907 301 D CB 0.719 41.482 40.800 -0.061 0.000 1.107 301 D HN 0.457 nan 8.370 nan 0.000 0.495 302 L N 4.145 125.314 121.223 -0.090 0.000 2.283 302 L HA -0.263 4.077 4.340 0.000 0.000 0.217 302 L C 1.560 178.387 176.870 -0.072 0.000 1.104 302 L CA 1.429 56.219 54.840 -0.083 0.000 0.772 302 L CB -0.202 41.826 42.059 -0.051 0.000 0.899 302 L HN 0.528 nan 8.230 nan 0.000 0.439 303 N N -0.381 118.282 118.700 -0.062 0.000 2.173 303 N HA -0.171 4.569 4.740 0.000 0.000 0.184 303 N C 1.210 176.692 175.510 -0.047 0.000 1.025 303 N CA 1.483 54.508 53.050 -0.043 0.000 0.852 303 N CB 0.013 38.482 38.487 -0.030 0.000 0.998 303 N HN 0.460 nan 8.380 nan 0.000 0.427 304 D N 1.059 121.416 120.400 -0.071 0.000 2.219 304 D HA -0.111 4.529 4.640 0.000 0.000 0.205 304 D C 1.752 177.982 176.300 -0.116 0.000 0.970 304 D CA 0.734 54.688 54.000 -0.076 0.000 0.851 304 D CB -0.075 40.669 40.800 -0.094 0.000 0.943 304 D HN 0.399 nan 8.370 nan 0.000 0.488 305 Q N 0.031 119.715 119.800 -0.194 0.000 2.170 305 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 305 Q C 2.193 178.198 176.000 0.008 0.000 0.976 305 Q CA 0.677 56.336 55.803 -0.240 0.000 0.858 305 Q CB 0.235 28.812 28.738 -0.267 0.000 0.907 305 Q HN 0.145 nan 8.270 nan 0.000 0.433 306 V N -0.039 119.870 119.914 -0.008 0.000 2.591 306 V HA -0.161 3.959 4.120 0.000 0.000 0.249 306 V C 1.951 178.063 176.094 0.029 0.000 1.053 306 V CA 1.780 64.087 62.300 0.011 0.000 1.068 306 V CB -0.223 31.593 31.823 -0.011 0.000 0.689 306 V HN 0.412 nan 8.190 nan 0.000 0.462 307 T N 0.432 115.016 114.554 0.051 0.000 2.812 307 T HA -0.045 4.305 4.350 0.000 0.000 0.264 307 T C 1.888 176.698 174.700 0.183 0.000 1.042 307 T CA 1.257 63.439 62.100 0.136 0.000 1.140 307 T CB -0.185 68.756 68.868 0.121 0.000 0.870 307 T HN 0.273 nan 8.240 nan 0.000 0.445 308 L N 0.350 121.647 121.223 0.122 0.000 2.046 308 L HA 0.002 4.342 4.340 0.000 0.000 0.208 308 L C 2.524 179.477 176.870 0.139 0.000 1.077 308 L CA 1.097 56.023 54.840 0.144 0.000 0.747 308 L CB -0.539 41.627 42.059 0.178 0.000 0.896 308 L HN 0.231 nan 8.230 nan 0.000 0.432 309 L N -0.124 121.177 121.223 0.129 0.000 2.072 309 L HA -0.200 4.140 4.340 0.000 0.000 0.205 309 L C 2.788 179.634 176.870 -0.040 0.000 1.079 309 L CA 1.204 56.075 54.840 0.052 0.000 0.752 309 L CB -0.339 41.756 42.059 0.061 0.000 0.906 309 L HN 0.288 nan 8.230 nan 0.000 0.436 310 K N -0.315 120.053 120.400 -0.053 0.000 2.002 310 K HA -0.240 4.081 4.320 0.000 0.000 0.209 310 K C 2.134 178.596 176.600 -0.230 0.000 1.048 310 K CA 1.759 57.938 56.287 -0.182 0.000 0.930 310 K CB -0.302 32.076 32.500 -0.203 0.000 0.714 310 K HN 0.124 nan 8.250 nan 0.000 0.438 311 Y N -0.253 120.014 120.300 -0.055 0.000 2.439 311 Y HA 0.027 4.577 4.550 0.000 0.000 0.292 311 Y C 1.891 177.772 175.900 -0.033 0.000 1.130 311 Y CA 1.383 59.464 58.100 -0.032 0.000 1.254 311 Y CB 0.347 38.801 38.460 -0.010 0.000 1.000 311 Y HN 0.293 nan 8.280 nan 0.000 0.554 312 G N -1.992 106.854 108.800 0.076 0.000 3.969 312 G HA2 0.142 4.102 3.960 0.000 0.000 0.291 312 G HA3 0.142 4.102 3.960 0.000 0.000 0.291 312 G C 0.993 175.862 174.900 -0.052 0.000 1.016 312 G CA 0.112 45.230 45.100 0.030 0.000 0.819 312 G HN 0.194 nan 8.290 nan 0.000 0.493 313 V N -0.061 119.764 119.914 -0.149 0.000 2.548 313 V HA -0.068 4.052 4.120 0.000 0.000 0.249 313 V C 2.172 178.123 176.094 -0.239 0.000 1.055 313 V CA 1.502 63.676 62.300 -0.211 0.000 1.065 313 V CB -0.410 31.224 31.823 -0.315 0.000 0.681 313 V HN 0.441 nan 8.190 nan 0.000 0.462 314 Y N 0.929 121.107 120.300 -0.203 0.000 2.163 314 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 314 Y C 2.539 178.166 175.900 -0.454 0.000 1.136 314 Y CA 1.531 59.396 58.100 -0.393 0.000 1.147 314 Y CB -0.750 37.551 38.460 -0.265 0.000 0.987 314 Y HN 0.357 nan 8.280 nan 0.000 0.509 315 E N -0.296 119.880 120.200 -0.040 0.000 2.130 315 E HA -0.258 4.092 4.350 0.000 0.000 0.196 315 E C 2.342 178.870 176.600 -0.121 0.000 0.998 315 E CA 1.154 57.519 56.400 -0.059 0.000 0.806 315 E CB -0.255 29.424 29.700 -0.034 0.000 0.738 315 E HN 0.443 nan 8.360 nan 0.000 0.459 316 A N 0.893 123.639 122.820 -0.122 0.000 1.930 316 A HA -0.145 4.175 4.320 0.000 0.000 0.217 316 A C 2.128 179.627 177.584 -0.142 0.000 1.175 316 A CA 0.905 52.884 52.037 -0.098 0.000 0.627 316 A CB -0.430 18.544 19.000 -0.043 0.000 0.815 316 A HN 0.145 nan 8.150 nan 0.000 0.443 317 I N -1.427 118.993 120.570 -0.250 0.000 2.226 317 I HA -0.225 3.945 4.170 0.000 0.000 0.245 317 I C 2.104 178.081 176.117 -0.233 0.000 1.100 317 I CA 1.292 62.415 61.300 -0.295 0.000 1.374 317 I CB -0.418 37.332 38.000 -0.416 0.000 1.057 317 I HN 0.275 nan 8.210 nan 0.000 0.413 318 F N 1.055 120.925 119.950 -0.133 0.000 2.259 318 F HA -0.057 4.471 4.527 0.001 0.000 0.298 318 F C 2.637 178.346 175.800 -0.151 0.000 1.088 318 F CA 0.761 58.646 58.000 -0.192 0.000 1.358 318 F CB -1.374 37.432 39.000 -0.323 0.000 1.040 318 F HN -0.013 nan 8.300 nan 0.000 0.505 319 A N -0.061 122.761 122.820 0.003 0.000 1.902 319 A HA -0.187 4.133 4.320 0.000 0.000 0.217 319 A C 2.245 179.871 177.584 0.070 0.000 1.181 319 A CA 1.729 53.762 52.037 -0.006 0.000 0.623 319 A CB -0.682 18.383 19.000 0.108 0.000 0.818 319 A HN 0.339 nan 8.150 nan 0.000 0.443 320 M N -1.024 118.593 119.600 0.027 0.000 2.447 320 M HA 0.135 4.615 4.480 0.000 0.000 0.264 320 M C 1.950 178.258 176.300 0.014 0.000 1.095 320 M CA 0.499 55.799 55.300 -0.001 0.000 1.125 320 M CB -0.258 32.238 32.600 -0.174 0.000 1.389 320 M HN 0.351 nan 8.290 nan 0.000 0.459 321 L N 0.213 121.453 121.223 0.029 0.000 2.083 321 L HA -0.191 4.149 4.340 0.000 0.000 0.209 321 L C 2.371 179.262 176.870 0.035 0.000 1.083 321 L CA 1.254 56.106 54.840 0.021 0.000 0.752 321 L CB -0.404 41.677 42.059 0.036 0.000 0.899 321 L HN 0.326 nan 8.230 nan 0.000 0.433 322 S N -0.896 114.866 115.700 0.102 0.000 2.493 322 S HA -0.149 4.321 4.470 0.000 0.000 0.243 322 S C 1.869 176.543 174.600 0.124 0.000 0.991 322 S CA 1.284 59.561 58.200 0.129 0.000 0.957 322 S CB -0.251 63.102 63.200 0.255 0.000 0.756 322 S HN 0.416 nan 8.310 nan 0.000 0.521 323 S N 0.411 116.179 115.700 0.114 0.000 2.496 323 S HA 0.136 4.606 4.470 0.000 0.000 0.224 323 S C 1.358 176.007 174.600 0.083 0.000 0.996 323 S CA 0.188 58.447 58.200 0.099 0.000 0.927 323 S CB 0.086 63.342 63.200 0.094 0.000 0.774 323 S HN 0.369 nan 8.310 nan 0.000 0.524 324 V N 1.455 121.409 119.914 0.066 0.000 3.483 324 V HA 0.357 4.478 4.120 0.000 0.000 0.301 324 V C -0.046 176.094 176.094 0.077 0.000 1.389 324 V CA 0.359 62.702 62.300 0.071 0.000 1.101 324 V CB -0.338 31.512 31.823 0.046 0.000 0.971 324 V HN 0.401 nan 8.190 nan 0.000 0.434 325 M N 1.051 120.697 119.600 0.077 0.000 2.821 325 M HA 0.547 5.027 4.480 0.000 0.000 0.304 325 M C -0.509 175.912 176.300 0.200 0.000 1.233 325 M CA -0.599 54.773 55.300 0.120 0.000 0.851 325 M CB 2.133 34.726 32.600 -0.012 0.000 1.723 325 M HN 0.286 nan 8.290 nan 0.000 0.493 326 N N -0.469 118.409 118.700 0.296 0.000 3.039 326 N HA 0.235 4.975 4.740 0.000 0.000 0.257 326 N C -0.601 175.069 175.510 0.268 0.000 1.497 326 N CA -1.043 52.154 53.050 0.245 0.000 0.861 326 N CB 0.491 39.120 38.487 0.235 0.000 1.479 326 N HN 0.628 nan 8.380 nan 0.000 0.547 327 K N -1.324 119.178 120.400 0.171 0.000 2.360 327 K HA -0.057 4.263 4.320 0.000 0.000 0.201 327 K C -0.471 176.159 176.600 0.051 0.000 1.046 327 K CA 1.601 57.956 56.287 0.113 0.000 0.940 327 K CB -0.202 32.337 32.500 0.065 0.000 0.748 327 K HN 0.451 nan 8.250 nan 0.000 0.465 328 D N 0.187 120.663 120.400 0.126 0.000 2.398 328 D HA 0.188 4.828 4.640 0.000 0.000 0.210 328 D C 0.651 177.047 176.300 0.160 0.000 1.094 328 D CA 0.727 54.800 54.000 0.121 0.000 0.839 328 D CB 1.246 42.161 40.800 0.190 0.000 0.963 328 D HN 0.462 nan 8.370 nan 0.000 0.506 329 G N 0.942 109.828 108.800 0.143 0.000 2.352 329 G HA2 0.330 4.290 3.960 0.000 0.000 0.283 329 G HA3 0.330 4.290 3.960 0.000 0.000 0.283 329 G C -1.597 173.330 174.900 0.045 0.000 1.308 329 G CA -0.462 44.611 45.100 -0.045 0.000 0.892 329 G HN 0.097 nan 8.290 nan 0.000 0.504 330 M N -0.870 118.502 119.600 -0.380 0.000 2.484 330 M HA 0.794 5.275 4.480 0.000 0.000 0.289 330 M C -0.972 175.149 176.300 -0.300 0.000 1.206 330 M CA -0.924 54.243 55.300 -0.222 0.000 0.892 330 M CB 2.066 34.606 32.600 -0.101 0.000 1.712 330 M HN 0.463 nan 8.290 nan 0.000 0.462 331 L N 3.296 124.501 121.223 -0.030 0.000 2.453 331 L HA 0.559 4.899 4.340 0.000 0.000 0.272 331 L C -0.095 176.816 176.870 0.068 0.000 1.182 331 L CA -0.379 54.519 54.840 0.097 0.000 0.858 331 L CB 0.972 43.135 42.059 0.172 0.000 1.120 331 L HN 0.702 nan 8.230 nan 0.000 0.474 332 V N 0.854 120.829 119.914 0.100 0.000 3.040 332 V HA 0.875 4.995 4.120 0.000 0.000 0.312 332 V C 0.278 176.445 176.094 0.121 0.000 1.115 332 V CA -0.574 61.785 62.300 0.098 0.000 0.998 332 V CB 1.573 33.440 31.823 0.073 0.000 1.042 332 V HN 1.035 nan 8.190 nan 0.000 0.433 333 A N 2.182 125.067 122.820 0.107 0.000 2.667 333 A HA -0.081 4.239 4.320 0.000 0.000 0.298 333 A C 0.272 177.905 177.584 0.081 0.000 1.483 333 A CA 0.922 52.937 52.037 -0.037 0.000 0.738 333 A CB -2.575 16.355 19.000 -0.116 0.000 1.067 333 A HN 2.340 nan 8.150 nan 0.000 0.451 334 Y N -3.458 116.879 120.300 0.062 0.000 3.233 334 Y HA -0.109 4.441 4.550 0.000 0.000 0.201 334 Y C 1.870 177.814 175.900 0.073 0.000 1.486 334 Y CA 1.367 59.502 58.100 0.059 0.000 1.326 334 Y CB -2.215 36.276 38.460 0.052 0.000 1.460 334 Y HN 2.342 nan 8.280 nan 0.000 0.512 335 G N -0.566 108.374 108.800 0.234 0.000 2.230 335 G HA2 -0.472 3.488 3.960 0.000 0.000 0.270 335 G HA3 -0.472 3.488 3.960 0.000 0.000 0.270 335 G C 1.175 176.182 174.900 0.179 0.000 0.987 335 G CA 1.121 46.333 45.100 0.186 0.000 0.664 335 G HN 0.637 nan 8.290 nan 0.000 0.539 336 N N 0.245 119.047 118.700 0.169 0.000 2.171 336 N HA 0.173 4.914 4.740 0.000 0.000 0.184 336 N C 1.494 177.118 175.510 0.191 0.000 1.021 336 N CA 0.685 53.824 53.050 0.149 0.000 0.854 336 N CB 0.022 38.566 38.487 0.094 0.000 0.994 336 N HN 0.546 nan 8.380 nan 0.000 0.426 337 G N -0.493 108.427 108.800 0.200 0.000 2.537 337 G HA2 0.544 4.504 3.960 0.000 0.000 0.323 337 G HA3 0.544 4.504 3.960 0.000 0.000 0.323 337 G C -1.730 173.334 174.900 0.273 0.000 1.207 337 G CA -0.394 44.855 45.100 0.248 0.000 0.976 337 G HN 0.121 nan 8.290 nan 0.000 0.487 338 F N 1.427 121.425 119.950 0.080 0.000 2.828 338 F HA 0.504 5.031 4.527 -0.000 0.000 0.355 338 F C -0.821 175.030 175.800 0.084 0.000 1.200 338 F CA -1.277 56.774 58.000 0.085 0.000 1.062 338 F CB 1.174 40.216 39.000 0.069 0.000 1.351 338 F HN 0.398 nan 8.300 nan 0.000 0.504 339 I N 6.128 126.603 120.570 -0.157 0.000 2.352 339 I HA 0.260 4.430 4.170 0.000 0.000 0.290 339 I C 0.137 176.173 176.117 -0.136 0.000 1.036 339 I CA 0.080 61.375 61.300 -0.008 0.000 1.336 339 I CB 0.873 38.918 38.000 0.075 0.000 1.407 339 I HN 0.609 nan 8.210 nan 0.000 0.497 340 T N 7.582 122.231 114.554 0.158 0.000 2.902 340 T HA 0.005 4.356 4.350 0.000 0.000 0.301 340 T C 1.311 176.047 174.700 0.061 0.000 1.012 340 T CA 0.071 62.281 62.100 0.183 0.000 1.151 340 T CB 0.709 69.753 68.868 0.294 0.000 0.946 340 T HN 0.675 nan 8.240 nan 0.000 0.542 341 R N 2.194 122.617 120.500 -0.128 0.000 2.091 341 R HA -0.150 4.191 4.340 0.000 0.000 0.238 341 R C 1.931 178.118 176.300 -0.189 0.000 1.136 341 R CA 1.663 57.514 56.100 -0.416 0.000 0.959 341 R CB -0.061 29.724 30.300 -0.858 0.000 0.856 341 R HN 0.535 nan 8.270 nan 0.000 0.437 342 E N -0.223 119.941 120.200 -0.059 0.000 2.268 342 E HA -0.157 4.193 4.350 0.000 0.000 0.195 342 E C 1.354 178.025 176.600 0.119 0.000 0.995 342 E CA 0.766 57.175 56.400 0.014 0.000 0.836 342 E CB -0.284 29.438 29.700 0.037 0.000 0.763 342 E HN 0.391 nan 8.360 nan 0.000 0.491 343 F N 0.082 120.034 119.950 0.003 0.000 2.293 343 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 343 F C 1.476 177.291 175.800 0.024 0.000 1.089 343 F CA 0.882 58.897 58.000 0.026 0.000 1.377 343 F CB -0.281 38.746 39.000 0.045 0.000 1.051 343 F HN 0.013 nan 8.300 nan 0.000 0.511 344 L N 0.823 121.904 121.223 -0.238 0.000 2.072 344 L HA -0.178 4.162 4.340 0.000 0.000 0.205 344 L C 2.429 179.213 176.870 -0.144 0.000 1.079 344 L CA 1.617 56.268 54.840 -0.315 0.000 0.752 344 L CB -0.672 41.319 42.059 -0.114 0.000 0.906 344 L HN 0.121 nan 8.230 nan 0.000 0.436 345 K N -0.303 120.060 120.400 -0.062 0.000 2.486 345 K HA -0.006 4.314 4.320 0.000 0.000 0.194 345 K C 1.011 177.614 176.600 0.005 0.000 1.033 345 K CA 0.976 57.253 56.287 -0.017 0.000 1.004 345 K CB -0.146 32.344 32.500 -0.017 0.000 0.798 345 K HN 0.245 nan 8.250 nan 0.000 0.495 346 S N 0.617 116.324 115.700 0.013 0.000 2.484 346 S HA 0.332 4.802 4.470 0.000 0.000 0.242 346 S C -0.383 174.255 174.600 0.064 0.000 1.158 346 S CA -0.904 57.332 58.200 0.060 0.000 1.162 346 S CB -0.147 63.124 63.200 0.117 0.000 0.850 346 S HN 0.032 nan 8.310 nan 0.000 0.477 347 L N 1.428 122.668 121.223 0.029 0.000 2.322 347 L HA 0.538 4.878 4.340 0.000 0.000 0.269 347 L C 0.544 177.484 176.870 0.118 0.000 1.012 347 L CA -0.941 53.929 54.840 0.050 0.000 0.815 347 L CB 1.089 43.142 42.059 -0.009 0.000 1.295 347 L HN 0.349 nan 8.230 nan 0.000 0.438 348 R N 1.983 122.576 120.500 0.154 0.000 2.488 348 R HA -0.028 4.312 4.340 0.000 0.000 0.317 348 R C 0.066 176.503 176.300 0.228 0.000 0.941 348 R CA 0.060 56.267 56.100 0.177 0.000 1.076 348 R CB 0.110 30.526 30.300 0.193 0.000 0.917 348 R HN 0.537 nan 8.270 nan 0.000 0.407 349 K N 5.368 125.814 120.400 0.077 0.000 2.440 349 K HA 0.023 4.343 4.320 0.000 0.000 0.270 349 K C -1.707 174.780 176.600 -0.187 0.000 0.980 349 K CA -0.956 55.308 56.287 -0.039 0.000 0.953 349 K CB 0.566 33.039 32.500 -0.046 0.000 0.925 349 K HN 0.427 nan 8.250 nan 0.000 0.497 350 P HA 0.039 nan 4.420 nan 0.000 0.226 350 P C -0.640 176.322 177.300 -0.563 0.000 1.758 350 P CA 0.224 63.048 63.100 -0.459 0.000 0.896 350 P CB -0.108 31.309 31.700 -0.472 0.000 1.784 351 F N -0.666 119.265 119.950 -0.032 0.000 2.724 351 F HA 0.099 4.626 4.527 -0.000 0.000 0.306 351 F C 2.209 177.990 175.800 -0.033 0.000 1.100 351 F CA -0.019 57.963 58.000 -0.029 0.000 1.255 351 F CB -0.693 38.289 39.000 -0.030 0.000 1.072 351 F HN 0.170 nan 8.300 nan 0.000 0.589 352 C N -1.084 118.275 119.300 0.098 0.000 2.613 352 C HA 0.188 4.648 4.460 0.000 0.000 0.273 352 C C 1.078 176.086 174.990 0.029 0.000 1.304 352 C CA -0.327 58.721 59.018 0.050 0.000 1.702 352 C CB -1.328 26.430 27.740 0.031 0.000 1.792 352 C HN 0.348 nan 8.230 nan 0.000 0.588 353 D N 0.635 121.045 120.400 0.017 0.000 2.441 353 D HA 0.198 4.838 4.640 0.000 0.000 0.210 353 D C 1.674 177.981 176.300 0.011 0.000 1.102 353 D CA 0.080 54.080 54.000 -0.001 0.000 0.840 353 D CB 0.315 41.090 40.800 -0.040 0.000 0.990 353 D HN 0.479 nan 8.370 nan 0.000 0.505 354 I N 0.705 121.302 120.570 0.046 0.000 2.185 354 I HA -0.152 4.019 4.170 0.000 0.000 0.235 354 I C 2.242 178.410 176.117 0.084 0.000 1.069 354 I CA 0.790 62.135 61.300 0.075 0.000 1.354 354 I CB -0.073 38.013 38.000 0.143 0.000 1.093 354 I HN -0.124 nan 8.210 nan 0.000 0.411 355 M N 0.102 119.766 119.600 0.106 0.000 2.476 355 M HA -0.111 4.369 4.480 0.000 0.000 0.262 355 M C 1.971 178.388 176.300 0.195 0.000 1.079 355 M CA 1.178 56.544 55.300 0.110 0.000 1.104 355 M CB -1.069 31.627 32.600 0.160 0.000 1.409 355 M HN 0.157 nan 8.290 nan 0.000 0.467 356 E N 0.745 121.050 120.200 0.176 0.000 2.072 356 E HA -0.089 4.261 4.350 0.000 0.000 0.191 356 E C -0.922 175.770 176.600 0.153 0.000 0.985 356 E CA 1.348 57.872 56.400 0.206 0.000 0.801 356 E CB -1.094 28.666 29.700 0.099 0.000 0.750 356 E HN 0.217 nan 8.360 nan 0.000 0.452 357 P HA -0.113 nan 4.420 nan 0.000 0.219 357 P C 0.629 177.930 177.300 0.002 0.000 1.146 357 P CA 1.566 64.675 63.100 0.016 0.000 0.808 357 P CB 0.117 31.791 31.700 -0.044 0.000 0.779 358 K N -1.749 118.606 120.400 -0.075 0.000 2.062 358 K HA -0.013 4.307 4.320 0.000 0.000 0.205 358 K C 1.719 178.311 176.600 -0.012 0.000 1.051 358 K CA 1.093 57.297 56.287 -0.139 0.000 0.941 358 K CB -0.941 31.362 32.500 -0.328 0.000 0.719 358 K HN 0.039 nan 8.250 nan 0.000 0.440 359 F N 1.870 121.839 119.950 0.031 0.000 2.134 359 F HA -0.229 4.299 4.527 0.002 0.000 0.299 359 F C 2.182 178.013 175.800 0.051 0.000 1.097 359 F CA 1.510 59.535 58.000 0.043 0.000 1.264 359 F CB -0.361 38.652 39.000 0.021 0.000 1.001 359 F HN 0.165 nan 8.300 nan 0.000 0.479 360 D N -0.346 120.196 120.400 0.236 0.000 2.092 360 D HA -0.265 4.376 4.640 0.000 0.000 0.193 360 D C 2.275 178.656 176.300 0.136 0.000 0.994 360 D CA 1.384 55.476 54.000 0.154 0.000 0.828 360 D CB -0.349 40.522 40.800 0.119 0.000 0.963 360 D HN 0.256 nan 8.370 nan 0.000 0.450 361 F N 1.599 121.558 119.950 0.016 0.000 2.051 361 F HA -0.151 4.377 4.527 0.000 0.000 0.296 361 F C 2.304 178.141 175.800 0.062 0.000 1.122 361 F CA 2.079 60.084 58.000 0.009 0.000 1.201 361 F CB -0.735 38.226 39.000 -0.065 0.000 0.978 361 F HN -0.009 nan 8.300 nan 0.000 0.472 362 A N 0.344 123.179 122.820 0.024 0.000 1.927 362 A HA -0.305 4.015 4.320 0.000 0.000 0.220 362 A C 2.113 179.675 177.584 -0.036 0.000 1.185 362 A CA 2.525 54.556 52.037 -0.010 0.000 0.639 362 A CB -0.923 18.104 19.000 0.046 0.000 0.820 362 A HN 0.503 nan 8.150 nan 0.000 0.451 363 M N -0.474 119.131 119.600 0.008 0.000 2.117 363 M HA -0.077 4.403 4.480 0.000 0.000 0.262 363 M C 1.937 178.204 176.300 -0.053 0.000 1.065 363 M CA 1.694 57.002 55.300 0.012 0.000 1.114 363 M CB -0.564 32.069 32.600 0.056 0.000 1.361 363 M HN 0.411 nan 8.290 nan 0.000 0.408 364 K N -1.720 118.615 120.400 -0.108 0.000 2.103 364 K HA -0.095 4.225 4.320 0.000 0.000 0.204 364 K C 1.937 178.434 176.600 -0.172 0.000 1.052 364 K CA 1.074 57.286 56.287 -0.124 0.000 0.945 364 K CB -0.338 32.092 32.500 -0.116 0.000 0.722 364 K HN 0.164 nan 8.250 nan 0.000 0.443 365 F N 2.761 122.415 119.950 -0.494 0.000 2.146 365 F HA -0.106 4.421 4.527 0.000 0.000 0.298 365 F C 1.646 177.293 175.800 -0.256 0.000 1.096 365 F CA 1.271 58.983 58.000 -0.480 0.000 1.275 365 F CB -0.140 38.393 39.000 -0.779 0.000 1.008 365 F HN 0.008 nan 8.300 nan 0.000 0.480 366 N N 0.529 119.135 118.700 -0.157 0.000 2.520 366 N HA -0.072 4.668 4.740 0.000 0.000 0.185 366 N C 1.805 177.219 175.510 -0.161 0.000 1.068 366 N CA 0.927 53.884 53.050 -0.155 0.000 0.911 366 N CB -0.381 38.089 38.487 -0.029 0.000 0.961 366 N HN 0.394 nan 8.380 nan 0.000 0.446 367 A N 0.586 123.312 122.820 -0.157 0.000 2.014 367 A HA 0.032 4.352 4.320 0.000 0.000 0.218 367 A C 2.092 179.592 177.584 -0.140 0.000 1.163 367 A CA 0.439 52.407 52.037 -0.116 0.000 0.652 367 A CB -0.407 18.541 19.000 -0.088 0.000 0.808 367 A HN 0.215 nan 8.150 nan 0.000 0.449 368 L N -0.713 120.371 121.223 -0.231 0.000 2.549 368 L HA -0.053 4.287 4.340 0.000 0.000 0.229 368 L C 0.303 177.078 176.870 -0.158 0.000 1.158 368 L CA 0.482 55.187 54.840 -0.225 0.000 0.842 368 L CB -0.779 41.047 42.059 -0.388 0.000 0.952 368 L HN 0.423 nan 8.230 nan 0.000 0.452 369 E N 0.794 120.900 120.200 -0.157 0.000 2.210 369 E HA -0.209 4.141 4.350 0.000 0.000 0.201 369 E C -0.423 176.176 176.600 -0.001 0.000 1.339 369 E CA 0.042 56.393 56.400 -0.082 0.000 0.699 369 E CB -1.150 28.518 29.700 -0.052 0.000 1.126 369 E HN 0.425 nan 8.360 nan 0.000 0.355 370 L N 0.968 122.128 121.223 -0.105 0.000 2.399 370 L HA 0.353 4.693 4.340 0.000 0.000 0.266 370 L C 0.995 177.862 176.870 -0.005 0.000 1.114 370 L CA -0.649 54.166 54.840 -0.042 0.000 0.804 370 L CB 0.512 42.411 42.059 -0.267 0.000 1.146 370 L HN 0.200 nan 8.230 nan 0.000 0.451 371 D N -0.781 119.643 120.400 0.039 0.000 2.506 371 D HA 0.094 4.734 4.640 0.000 0.000 0.254 371 D C 0.157 176.416 176.300 -0.068 0.000 1.089 371 D CA -0.582 53.417 54.000 -0.002 0.000 1.050 371 D CB 0.971 41.775 40.800 0.006 0.000 1.221 371 D HN 0.381 nan 8.370 nan 0.000 0.589 372 D N -0.427 119.929 120.400 -0.072 0.000 2.190 372 D HA -0.171 4.469 4.640 0.000 0.000 0.200 372 D C 1.956 177.972 176.300 -0.473 0.000 0.992 372 D CA 1.927 55.821 54.000 -0.177 0.000 0.854 372 D CB -0.054 40.793 40.800 0.078 0.000 0.936 372 D HN 0.519 nan 8.370 nan 0.000 0.462 373 S N 0.478 115.839 115.700 -0.565 0.000 2.402 373 S HA -0.130 4.340 4.470 0.000 0.000 0.229 373 S C 1.437 175.745 174.600 -0.486 0.000 1.021 373 S CA 0.867 58.538 58.200 -0.880 0.000 0.974 373 S CB 0.023 62.708 63.200 -0.858 0.000 0.800 373 S HN 0.092 nan 8.310 nan 0.000 0.484 374 D N 1.776 122.041 120.400 -0.224 0.000 2.162 374 D HA 0.064 4.704 4.640 0.000 0.000 0.203 374 D C 2.005 178.272 176.300 -0.056 0.000 0.967 374 D CA 0.651 54.588 54.000 -0.106 0.000 0.840 374 D CB -0.200 40.557 40.800 -0.071 0.000 0.972 374 D HN 0.361 nan 8.370 nan 0.000 0.482 375 I N 1.289 121.794 120.570 -0.109 0.000 2.286 375 I HA -0.167 4.003 4.170 0.000 0.000 0.248 375 I C 2.324 178.429 176.117 -0.019 0.000 1.115 375 I CA 0.703 62.016 61.300 0.023 0.000 1.392 375 I CB -1.189 36.809 38.000 -0.004 0.000 1.065 375 I HN -0.130 nan 8.210 nan 0.000 0.418 376 S N 1.367 116.862 115.700 -0.342 0.000 2.378 376 S HA -0.175 4.296 4.470 0.000 0.000 0.221 376 S C 1.981 176.697 174.600 0.192 0.000 1.037 376 S CA 1.370 59.493 58.200 -0.128 0.000 1.069 376 S CB -0.386 62.731 63.200 -0.137 0.000 1.006 376 S HN 0.239 nan 8.310 nan 0.000 0.423 377 L N 0.484 121.754 121.223 0.079 0.000 2.079 377 L HA -0.021 4.320 4.340 0.000 0.000 0.210 377 L C 2.003 179.002 176.870 0.215 0.000 1.081 377 L CA 1.451 56.366 54.840 0.125 0.000 0.752 377 L CB -1.482 40.587 42.059 0.016 0.000 0.896 377 L HN 0.282 nan 8.230 nan 0.000 0.433 378 F N -0.053 119.951 119.950 0.091 0.000 2.102 378 F HA -0.183 4.345 4.527 0.000 0.000 0.298 378 F C 2.370 178.259 175.800 0.149 0.000 1.105 378 F CA 1.295 59.373 58.000 0.130 0.000 1.239 378 F CB -0.382 38.712 39.000 0.157 0.000 0.991 378 F HN -0.147 nan 8.300 nan 0.000 0.474 379 V N 0.322 120.340 119.914 0.173 0.000 2.594 379 V HA -0.264 3.856 4.120 0.000 0.000 0.253 379 V C 2.562 178.765 176.094 0.181 0.000 1.069 379 V CA 1.577 63.946 62.300 0.115 0.000 1.082 379 V CB -1.354 30.602 31.823 0.223 0.000 0.680 379 V HN 0.492 nan 8.190 nan 0.000 0.469 380 A N -0.258 122.711 122.820 0.248 0.000 1.930 380 A HA 0.105 4.425 4.320 0.000 0.000 0.215 380 A C 2.383 179.989 177.584 0.036 0.000 1.176 380 A CA 1.393 53.518 52.037 0.147 0.000 0.632 380 A CB -0.507 18.572 19.000 0.131 0.000 0.819 380 A HN 0.521 nan 8.150 nan 0.000 0.445 381 A N -0.094 122.733 122.820 0.011 0.000 2.015 381 A HA -0.019 4.302 4.320 0.000 0.000 0.219 381 A C 2.053 179.583 177.584 -0.089 0.000 1.163 381 A CA 1.358 53.383 52.037 -0.021 0.000 0.646 381 A CB -0.498 18.500 19.000 -0.003 0.000 0.806 381 A HN 0.493 nan 8.150 nan 0.000 0.448 382 I N -0.744 119.724 120.570 -0.169 0.000 2.233 382 I HA -0.189 3.982 4.170 0.000 0.000 0.243 382 I C 2.298 178.378 176.117 -0.062 0.000 1.093 382 I CA 1.098 62.291 61.300 -0.177 0.000 1.380 382 I CB -0.213 37.625 38.000 -0.269 0.000 1.067 382 I HN 0.294 nan 8.210 nan 0.000 0.413 383 I N 0.259 120.818 120.570 -0.017 0.000 2.163 383 I HA -0.244 3.926 4.170 0.000 0.000 0.240 383 I C 1.118 177.269 176.117 0.057 0.000 1.081 383 I CA 0.852 62.165 61.300 0.022 0.000 1.353 383 I CB -0.167 37.835 38.000 0.004 0.000 1.054 383 I HN 0.255 nan 8.210 nan 0.000 0.407 384 C N 2.391 121.721 119.300 0.049 0.000 3.025 384 C HA 0.242 4.702 4.460 0.000 0.000 0.547 384 C C 0.752 175.754 174.990 0.020 0.000 1.058 384 C CA -1.495 57.562 59.018 0.066 0.000 1.164 384 C CB -2.109 25.669 27.740 0.064 0.000 1.405 384 C HN 0.528 nan 8.230 nan 0.000 0.610 385 C N -0.334 118.973 119.300 0.011 0.000 2.707 385 C HA 0.862 5.322 4.460 0.000 0.000 0.313 385 C C 1.169 176.149 174.990 -0.016 0.000 1.209 385 C CA -0.182 58.833 59.018 -0.006 0.000 1.635 385 C CB 0.957 28.690 27.740 -0.012 0.000 2.206 385 C HN 0.704 nan 8.230 nan 0.000 0.485 386 G N 0.578 109.364 108.800 -0.024 0.000 3.314 386 G HA2 0.185 4.146 3.960 0.000 0.000 0.238 386 G HA3 0.185 4.146 3.960 0.000 0.000 0.238 386 G C 0.308 175.180 174.900 -0.047 0.000 1.184 386 G CA 0.180 45.259 45.100 -0.035 0.000 0.806 386 G HN 0.892 nan 8.290 nan 0.000 0.536 387 D N 0.092 120.461 120.400 -0.052 0.000 2.349 387 D HA 0.046 4.687 4.640 0.000 0.000 0.215 387 D C 1.016 177.240 176.300 -0.126 0.000 1.016 387 D CA 0.075 54.034 54.000 -0.069 0.000 0.870 387 D CB 0.432 41.202 40.800 -0.050 0.000 0.917 387 D HN 0.011 nan 8.370 nan 0.000 0.524 388 R N 2.136 122.544 120.500 -0.153 0.000 2.491 388 R HA 0.216 4.556 4.340 0.000 0.000 0.283 388 R C -2.256 173.852 176.300 -0.321 0.000 1.072 388 R CA -1.850 54.062 56.100 -0.314 0.000 1.048 388 R CB -0.744 29.424 30.300 -0.220 0.000 0.983 388 R HN 0.110 nan 8.270 nan 0.000 0.450 389 P HA 0.113 nan 4.420 nan 0.000 0.275 389 P C 0.282 177.491 177.300 -0.152 0.000 1.227 389 P CA 0.020 62.952 63.100 -0.281 0.000 0.781 389 P CB 0.876 32.410 31.700 -0.277 0.000 0.906 390 G N 1.912 110.672 108.800 -0.067 0.000 2.132 390 G HA2 -0.187 3.773 3.960 0.000 0.000 0.228 390 G HA3 -0.187 3.773 3.960 0.000 0.000 0.228 390 G C -0.215 174.677 174.900 -0.013 0.000 1.000 390 G CA -0.408 44.684 45.100 -0.014 0.000 0.693 390 G HN 0.460 nan 8.290 nan 0.000 0.515 391 L N 0.310 121.513 121.223 -0.034 0.000 2.326 391 L HA 0.416 4.756 4.340 0.000 0.000 0.278 391 L C 1.784 178.642 176.870 -0.021 0.000 1.092 391 L CA -0.840 53.983 54.840 -0.028 0.000 0.810 391 L CB 1.335 43.371 42.059 -0.038 0.000 1.153 391 L HN 0.131 nan 8.230 nan 0.000 0.439 392 L N 2.915 124.127 121.223 -0.018 0.000 2.127 392 L HA 0.059 4.399 4.340 0.000 0.000 0.203 392 L C 0.743 177.608 176.870 -0.009 0.000 1.080 392 L CA 1.053 55.884 54.840 -0.014 0.000 0.768 392 L CB 0.127 42.175 42.059 -0.017 0.000 0.924 392 L HN 0.748 nan 8.230 nan 0.000 0.444 393 N N 0.141 118.840 118.700 -0.002 0.000 2.908 393 N HA 0.038 4.778 4.740 0.000 0.000 0.316 393 N C 1.003 176.528 175.510 0.025 0.000 1.619 393 N CA -0.001 53.062 53.050 0.022 0.000 1.045 393 N CB 1.538 40.055 38.487 0.050 0.000 1.357 393 N HN 0.044 nan 8.380 nan 0.000 0.501 394 V N 0.408 120.324 119.914 0.003 0.000 2.688 394 V HA -0.164 3.956 4.120 0.000 0.000 0.256 394 V C 2.079 178.176 176.094 0.005 0.000 1.084 394 V CA 2.128 64.423 62.300 -0.008 0.000 1.103 394 V CB -0.294 31.518 31.823 -0.018 0.000 0.688 394 V HN 0.543 nan 8.190 nan 0.000 0.480 395 G N -2.194 106.622 108.800 0.026 0.000 2.426 395 G HA2 -0.208 3.753 3.960 0.000 0.000 0.214 395 G HA3 -0.208 3.753 3.960 0.000 0.000 0.214 395 G C 1.501 176.444 174.900 0.071 0.000 1.156 395 G CA 0.708 45.830 45.100 0.036 0.000 0.802 395 G HN 0.624 nan 8.290 nan 0.000 0.534 396 H N 0.476 119.533 119.070 -0.021 0.000 2.357 396 H HA 0.030 4.587 4.556 0.001 0.000 0.301 396 H C 2.532 177.849 175.328 -0.017 0.000 1.082 396 H CA 1.050 57.085 56.048 -0.021 0.000 1.342 396 H CB 0.033 29.776 29.762 -0.031 0.000 1.389 396 H HN 0.305 nan 8.280 nan 0.000 0.511 397 I N 0.819 121.294 120.570 -0.158 0.000 2.286 397 I HA -0.227 3.943 4.170 0.000 0.000 0.248 397 I C 2.433 178.474 176.117 -0.127 0.000 1.115 397 I CA 1.176 62.350 61.300 -0.209 0.000 1.392 397 I CB -0.348 37.589 38.000 -0.106 0.000 1.065 397 I HN 0.383 nan 8.210 nan 0.000 0.418 398 E N 0.996 121.158 120.200 -0.063 0.000 2.153 398 E HA -0.277 4.074 4.350 0.000 0.000 0.194 398 E C 2.041 178.628 176.600 -0.021 0.000 0.988 398 E CA 1.151 57.535 56.400 -0.028 0.000 0.811 398 E CB 0.104 29.800 29.700 -0.007 0.000 0.746 398 E HN 0.235 nan 8.360 nan 0.000 0.466 399 K N 0.438 120.822 120.400 -0.027 0.000 2.305 399 K HA -0.041 4.279 4.320 0.000 0.000 0.199 399 K C 1.868 178.448 176.600 -0.033 0.000 1.047 399 K CA 0.704 56.988 56.287 -0.006 0.000 0.976 399 K CB -0.032 32.492 32.500 0.039 0.000 0.765 399 K HN 0.064 nan 8.250 nan 0.000 0.474 400 M N 0.174 119.709 119.600 -0.109 0.000 2.123 400 M HA -0.138 4.342 4.480 0.000 0.000 0.263 400 M C 2.338 178.615 176.300 -0.039 0.000 1.069 400 M CA 1.601 56.830 55.300 -0.118 0.000 1.133 400 M CB -0.041 32.410 32.600 -0.249 0.000 1.356 400 M HN 0.354 nan 8.290 nan 0.000 0.415 401 Q N 0.035 119.818 119.800 -0.028 0.000 2.187 401 Q HA -0.222 4.118 4.340 0.000 0.000 0.199 401 Q C 1.777 177.803 176.000 0.043 0.000 0.957 401 Q CA 1.514 57.325 55.803 0.013 0.000 0.857 401 Q CB -0.260 28.485 28.738 0.011 0.000 0.929 401 Q HN 0.677 nan 8.270 nan 0.000 0.453 402 E N -0.641 119.580 120.200 0.034 0.000 2.267 402 E HA -0.167 4.184 4.350 0.000 0.000 0.197 402 E C 1.472 178.115 176.600 0.071 0.000 0.998 402 E CA 1.187 57.621 56.400 0.056 0.000 0.830 402 E CB -0.127 29.592 29.700 0.033 0.000 0.751 402 E HN 0.530 nan 8.360 nan 0.000 0.491 403 G N 0.203 109.035 108.800 0.054 0.000 2.662 403 G HA2 -0.006 3.954 3.960 0.000 0.000 0.212 403 G HA3 -0.006 3.954 3.960 0.000 0.000 0.212 403 G C 1.461 176.421 174.900 0.099 0.000 1.141 403 G CA -0.073 45.068 45.100 0.069 0.000 0.797 403 G HN 0.170 nan 8.290 nan 0.000 0.531 404 I N 0.474 121.092 120.570 0.079 0.000 2.277 404 I HA -0.075 4.095 4.170 0.000 0.000 0.243 404 I C 2.588 178.768 176.117 0.105 0.000 1.094 404 I CA 0.456 61.804 61.300 0.080 0.000 1.393 404 I CB -0.070 37.968 38.000 0.063 0.000 1.078 404 I HN -0.044 nan 8.210 nan 0.000 0.417 405 V N 0.791 120.781 119.914 0.126 0.000 2.867 405 V HA -0.281 3.840 4.120 0.000 0.000 0.260 405 V C 2.379 178.532 176.094 0.098 0.000 1.099 405 V CA 1.752 64.153 62.300 0.170 0.000 1.122 405 V CB -1.029 30.927 31.823 0.221 0.000 0.708 405 V HN 0.531 nan 8.190 nan 0.000 0.490 406 H N -0.771 118.303 119.070 0.005 0.000 2.355 406 H HA -0.018 4.538 4.556 0.001 0.000 0.303 406 H C 2.286 177.587 175.328 -0.046 0.000 1.061 406 H CA 1.706 57.724 56.048 -0.050 0.000 1.368 406 H CB 0.254 30.002 29.762 -0.024 0.000 1.412 406 H HN 0.250 nan 8.280 nan 0.000 0.523 407 V N 1.792 121.717 119.914 0.018 0.000 2.720 407 V HA -0.193 3.927 4.120 0.000 0.000 0.256 407 V C 2.749 178.817 176.094 -0.043 0.000 1.082 407 V CA 1.047 63.337 62.300 -0.016 0.000 1.101 407 V CB -0.566 31.298 31.823 0.069 0.000 0.693 407 V HN 0.387 nan 8.190 nan 0.000 0.479 408 L N -0.465 120.744 121.223 -0.023 0.000 2.034 408 L HA -0.102 4.238 4.340 0.000 0.000 0.203 408 L C 2.684 179.524 176.870 -0.049 0.000 1.074 408 L CA 1.744 56.606 54.840 0.037 0.000 0.748 408 L CB -0.483 41.675 42.059 0.167 0.000 0.905 408 L HN 0.222 nan 8.230 nan 0.000 0.439 409 R N -0.070 120.258 120.500 -0.287 0.000 2.134 409 R HA -0.242 4.099 4.340 0.000 0.000 0.248 409 R C 2.299 178.413 176.300 -0.309 0.000 1.143 409 R CA 1.903 57.656 56.100 -0.579 0.000 0.957 409 R CB -0.308 29.445 30.300 -0.912 0.000 0.867 409 R HN 0.386 nan 8.270 nan 0.000 0.441 410 L N -0.947 120.096 121.223 -0.299 0.000 1.988 410 L HA -0.220 4.120 4.340 0.000 0.000 0.207 410 L C 2.782 179.604 176.870 -0.081 0.000 1.071 410 L CA 1.596 56.314 54.840 -0.203 0.000 0.744 410 L CB -1.089 40.824 42.059 -0.243 0.000 0.893 410 L HN 0.462 nan 8.230 nan 0.000 0.433 411 H N 0.060 119.059 119.070 -0.117 0.000 2.492 411 H HA -0.190 4.366 4.556 0.000 0.000 0.296 411 H C 2.052 177.345 175.328 -0.059 0.000 1.095 411 H CA 1.472 57.478 56.048 -0.070 0.000 1.281 411 H CB 0.367 30.094 29.762 -0.059 0.000 1.374 411 H HN 0.178 nan 8.280 nan 0.000 0.545 412 L N 0.405 121.624 121.223 -0.007 0.000 2.253 412 L HA -0.012 4.328 4.340 0.000 0.000 0.205 412 L C 2.820 179.650 176.870 -0.066 0.000 1.078 412 L CA 0.877 55.677 54.840 -0.067 0.000 0.805 412 L CB -0.395 41.650 42.059 -0.023 0.000 0.963 412 L HN 0.155 nan 8.230 nan 0.000 0.459 413 Q N -0.751 119.005 119.800 -0.073 0.000 1.985 413 Q HA -0.252 4.088 4.340 0.000 0.000 0.207 413 Q C 2.342 178.305 176.000 -0.062 0.000 0.996 413 Q CA 2.647 58.409 55.803 -0.069 0.000 0.851 413 Q CB -0.235 28.448 28.738 -0.092 0.000 0.921 413 Q HN 0.641 nan 8.270 nan 0.000 0.418 414 S N 0.119 115.770 115.700 -0.082 0.000 2.368 414 S HA -0.150 4.320 4.470 0.000 0.000 0.225 414 S C 1.466 176.012 174.600 -0.089 0.000 1.030 414 S CA 1.667 59.816 58.200 -0.086 0.000 0.999 414 S CB -0.355 62.789 63.200 -0.094 0.000 0.844 414 S HN 0.310 nan 8.310 nan 0.000 0.459 415 N N 0.749 119.385 118.700 -0.107 0.000 2.457 415 N HA 0.089 4.829 4.740 0.000 0.000 0.180 415 N C 0.098 175.634 175.510 0.043 0.000 1.050 415 N CA 0.716 53.725 53.050 -0.068 0.000 0.906 415 N CB 0.003 38.394 38.487 -0.160 0.000 0.968 415 N HN 0.640 nan 8.380 nan 0.000 0.445 416 H N -1.111 117.881 119.070 -0.129 0.000 2.616 416 H HA 0.151 4.707 4.556 0.000 0.000 0.229 416 H C -1.818 173.456 175.328 -0.090 0.000 1.418 416 H CA -1.218 54.770 56.048 -0.099 0.000 1.248 416 H CB 1.164 30.873 29.762 -0.088 0.000 1.822 416 H HN 0.204 nan 8.280 nan 0.000 0.522 417 P HA -0.146 nan 4.420 nan 0.000 0.225 417 P C 0.602 177.872 177.300 -0.051 0.000 1.148 417 P CA 1.027 64.103 63.100 -0.039 0.000 0.779 417 P CB 0.608 32.276 31.700 -0.055 0.000 0.780 418 D N -0.158 120.217 120.400 -0.042 0.000 2.137 418 D HA -0.076 4.565 4.640 0.000 0.000 0.202 418 D C 0.870 177.145 176.300 -0.043 0.000 0.970 418 D CA 1.031 55.003 54.000 -0.047 0.000 0.837 418 D CB -0.806 39.967 40.800 -0.046 0.000 0.981 418 D HN 0.130 nan 8.370 nan 0.000 0.475 419 D N 1.230 121.623 120.400 -0.012 0.000 2.551 419 D HA -0.009 4.632 4.640 0.000 0.000 0.223 419 D C 1.604 177.882 176.300 -0.036 0.000 1.144 419 D CA -0.159 53.840 54.000 -0.001 0.000 1.025 419 D CB -0.122 40.701 40.800 0.039 0.000 1.085 419 D HN 0.253 nan 8.370 nan 0.000 0.506 420 I N -0.198 120.295 120.570 -0.128 0.000 2.756 420 I HA -0.074 4.096 4.170 0.000 0.000 0.262 420 I C 0.190 176.106 176.117 -0.334 0.000 1.225 420 I CA 0.960 62.098 61.300 -0.269 0.000 1.472 420 I CB -0.141 37.611 38.000 -0.414 0.000 1.094 420 I HN 0.019 nan 8.210 nan 0.000 0.454 421 F N 0.739 120.705 119.950 0.027 0.000 2.923 421 F HA 0.313 4.840 4.527 0.000 0.000 0.314 421 F C 1.417 177.238 175.800 0.036 0.000 1.196 421 F CA -0.415 57.609 58.000 0.041 0.000 1.320 421 F CB 0.624 39.641 39.000 0.027 0.000 0.953 421 F HN 0.034 nan 8.300 nan 0.000 0.505 422 L N -0.461 120.853 121.223 0.152 0.000 2.141 422 L HA -0.200 4.141 4.340 0.000 0.000 0.209 422 L C 2.289 179.231 176.870 0.120 0.000 1.094 422 L CA 1.298 56.184 54.840 0.077 0.000 0.763 422 L CB -0.156 41.897 42.059 -0.010 0.000 0.908 422 L HN 0.307 nan 8.230 nan 0.000 0.437 423 F N 2.168 122.143 119.950 0.041 0.000 2.039 423 F HA -0.067 4.461 4.527 0.001 0.000 0.294 423 F C -0.585 175.267 175.800 0.086 0.000 1.130 423 F CA 1.120 59.154 58.000 0.056 0.000 1.189 423 F CB -1.745 37.293 39.000 0.063 0.000 0.983 423 F HN 0.036 nan 8.300 nan 0.000 0.471 424 P HA -0.194 nan 4.420 nan 0.000 0.223 424 P C 1.053 178.311 177.300 -0.070 0.000 1.144 424 P CA 1.760 64.817 63.100 -0.072 0.000 0.783 424 P CB -0.213 31.518 31.700 0.053 0.000 0.771 425 K N -0.488 119.908 120.400 -0.006 0.000 2.116 425 K HA 0.047 4.367 4.320 0.000 0.000 0.203 425 K C 2.203 178.783 176.600 -0.032 0.000 1.052 425 K CA 0.704 56.986 56.287 -0.008 0.000 0.952 425 K CB -0.353 32.155 32.500 0.013 0.000 0.729 425 K HN 0.165 nan 8.250 nan 0.000 0.446 426 L N 0.970 122.150 121.223 -0.073 0.000 2.313 426 L HA -0.051 4.289 4.340 0.000 0.000 0.214 426 L C 1.926 178.813 176.870 0.027 0.000 1.119 426 L CA 0.462 55.274 54.840 -0.048 0.000 0.809 426 L CB -0.013 42.011 42.059 -0.059 0.000 0.933 426 L HN 0.205 nan 8.230 nan 0.000 0.449 427 L N -1.024 120.104 121.223 -0.159 0.000 2.131 427 L HA -0.163 4.177 4.340 0.000 0.000 0.206 427 L C 2.409 179.280 176.870 0.002 0.000 1.087 427 L CA 0.629 55.389 54.840 -0.133 0.000 0.767 427 L CB -0.392 41.480 42.059 -0.313 0.000 0.917 427 L HN 0.249 nan 8.230 nan 0.000 0.441 428 Q N 0.479 120.278 119.800 -0.001 0.000 2.364 428 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 428 Q C 1.907 177.977 176.000 0.118 0.000 0.977 428 Q CA 1.360 57.188 55.803 0.042 0.000 0.885 428 Q CB 0.110 28.862 28.738 0.024 0.000 0.941 428 Q HN 0.174 nan 8.270 nan 0.000 0.464 429 K N -0.626 119.885 120.400 0.185 0.000 2.166 429 K HA 0.114 4.435 4.320 0.000 0.000 0.201 429 K C 1.832 178.630 176.600 0.329 0.000 1.052 429 K CA 0.855 57.333 56.287 0.319 0.000 0.969 429 K CB -0.189 32.558 32.500 0.413 0.000 0.761 429 K HN 0.357 nan 8.250 nan 0.000 0.459 430 M N 0.534 120.341 119.600 0.346 0.000 2.435 430 M HA -0.119 4.361 4.480 0.000 0.000 0.262 430 M C 1.986 178.338 176.300 0.087 0.000 1.065 430 M CA 1.320 56.743 55.300 0.204 0.000 1.076 430 M CB -0.267 32.391 32.600 0.097 0.000 1.403 430 M HN 0.090 nan 8.290 nan 0.000 0.454 431 A N -0.057 122.819 122.820 0.094 0.000 1.924 431 A HA -0.058 4.262 4.320 0.000 0.000 0.211 431 A C 1.663 179.276 177.584 0.049 0.000 1.198 431 A CA 0.878 52.947 52.037 0.054 0.000 0.657 431 A CB -0.211 18.817 19.000 0.046 0.000 0.852 431 A HN 0.320 nan 8.150 nan 0.000 0.454 432 D N 0.058 120.508 120.400 0.083 0.000 2.269 432 D HA -0.042 4.599 4.640 0.000 0.000 0.208 432 D C 1.785 178.061 176.300 -0.039 0.000 0.963 432 D CA 0.524 54.566 54.000 0.070 0.000 0.864 432 D CB -0.016 40.892 40.800 0.179 0.000 0.936 432 D HN 0.382 nan 8.370 nan 0.000 0.505 433 L N 0.293 121.467 121.223 -0.081 0.000 2.179 433 L HA -0.031 4.310 4.340 0.000 0.000 0.208 433 L C 2.582 179.398 176.870 -0.090 0.000 1.096 433 L CA 0.517 55.217 54.840 -0.235 0.000 0.779 433 L CB 0.043 41.991 42.059 -0.185 0.000 0.922 433 L HN -0.109 nan 8.230 nan 0.000 0.443 434 R N -0.303 120.181 120.500 -0.027 0.000 2.092 434 R HA -0.239 4.101 4.340 0.000 0.000 0.231 434 R C 2.239 178.548 176.300 0.015 0.000 1.119 434 R CA 1.709 57.815 56.100 0.009 0.000 0.970 434 R CB 0.028 30.337 30.300 0.014 0.000 0.864 434 R HN 0.341 nan 8.270 nan 0.000 0.440 435 Q N 0.508 120.305 119.800 -0.004 0.000 1.994 435 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 435 Q C 2.057 178.044 176.000 -0.023 0.000 0.976 435 Q CA 1.474 57.275 55.803 -0.003 0.000 0.828 435 Q CB -0.456 28.281 28.738 -0.002 0.000 0.894 435 Q HN 0.387 nan 8.270 nan 0.000 0.432 436 L N 0.254 121.431 121.223 -0.076 0.000 2.064 436 L HA -0.230 4.110 4.340 0.000 0.000 0.216 436 L C 2.312 179.127 176.870 -0.092 0.000 1.077 436 L CA 1.806 56.558 54.840 -0.147 0.000 0.766 436 L CB -0.589 41.278 42.059 -0.320 0.000 0.890 436 L HN 0.367 nan 8.230 nan 0.000 0.435 437 V N -0.355 119.572 119.914 0.022 0.000 2.287 437 V HA -0.327 3.793 4.120 0.000 0.000 0.248 437 V C 2.553 178.721 176.094 0.123 0.000 1.053 437 V CA 2.437 64.843 62.300 0.177 0.000 1.027 437 V CB -0.233 31.701 31.823 0.185 0.000 0.646 437 V HN 0.586 nan 8.190 nan 0.000 0.447 438 T N -0.004 114.594 114.554 0.074 0.000 2.569 438 T HA -0.247 4.104 4.350 0.000 0.000 0.263 438 T C 1.647 176.367 174.700 0.033 0.000 1.074 438 T CA 2.089 64.224 62.100 0.057 0.000 1.176 438 T CB -0.414 68.477 68.868 0.038 0.000 0.863 438 T HN 0.679 nan 8.240 nan 0.000 0.410 439 E N 0.121 120.327 120.200 0.009 0.000 2.114 439 E HA -0.292 4.059 4.350 0.000 0.000 0.199 439 E C 2.065 178.649 176.600 -0.028 0.000 1.008 439 E CA 1.723 58.113 56.400 -0.017 0.000 0.810 439 E CB -0.397 29.285 29.700 -0.029 0.000 0.739 439 E HN 0.633 nan 8.360 nan 0.000 0.456 440 H N 0.582 119.595 119.070 -0.096 0.000 2.387 440 H HA -0.090 4.466 4.556 0.000 0.000 0.299 440 H C 1.904 177.189 175.328 -0.072 0.000 1.099 440 H CA 1.903 57.888 56.048 -0.105 0.000 1.315 440 H CB -0.039 29.654 29.762 -0.114 0.000 1.380 440 H HN 0.190 nan 8.280 nan 0.000 0.513 441 A N 0.333 123.102 122.820 -0.085 0.000 1.898 441 A HA -0.124 4.196 4.320 0.000 0.000 0.214 441 A C 2.330 179.854 177.584 -0.100 0.000 1.183 441 A CA 1.181 53.157 52.037 -0.103 0.000 0.622 441 A CB -0.594 18.407 19.000 0.001 0.000 0.824 441 A HN 0.729 nan 8.150 nan 0.000 0.444 442 Q N -0.551 119.208 119.800 -0.068 0.000 2.297 442 Q HA -0.035 4.305 4.340 0.000 0.000 0.204 442 Q C 1.421 177.366 176.000 -0.091 0.000 0.962 442 Q CA 1.422 57.189 55.803 -0.060 0.000 0.879 442 Q CB -0.209 28.508 28.738 -0.035 0.000 0.947 442 Q HN 0.481 nan 8.270 nan 0.000 0.462 443 L N 0.037 121.183 121.223 -0.128 0.000 2.628 443 L HA 0.234 4.574 4.340 0.000 0.000 0.229 443 L C 0.807 177.557 176.870 -0.201 0.000 1.137 443 L CA 0.318 55.070 54.840 -0.147 0.000 0.909 443 L CB 1.049 43.030 42.059 -0.131 0.000 1.137 443 L HN 0.093 nan 8.230 nan 0.000 0.470 444 V N -1.194 118.590 119.914 -0.216 0.000 3.485 444 V HA 0.089 4.209 4.120 0.000 0.000 0.280 444 V C 1.848 177.863 176.094 -0.131 0.000 1.495 444 V CA 0.574 62.748 62.300 -0.210 0.000 1.018 444 V CB 1.189 32.819 31.823 -0.322 0.000 0.818 444 V HN 0.471 nan 8.190 nan 0.000 0.436 445 Q N 0.759 120.494 119.800 -0.109 0.000 2.049 445 Q HA -0.006 4.334 4.340 0.000 0.000 0.198 445 Q C 1.557 177.507 176.000 -0.084 0.000 0.971 445 Q CA 1.839 57.599 55.803 -0.072 0.000 0.833 445 Q CB -0.347 28.359 28.738 -0.053 0.000 0.896 445 Q HN 0.571 nan 8.270 nan 0.000 0.434 446 I N 0.515 121.024 120.570 -0.101 0.000 3.421 446 I HA -0.061 4.109 4.170 0.000 0.000 0.321 446 I C 0.218 176.245 176.117 -0.150 0.000 1.159 446 I CA 0.746 61.979 61.300 -0.112 0.000 1.207 446 I CB 0.011 37.943 38.000 -0.114 0.000 0.988 446 I HN 0.310 nan 8.210 nan 0.000 0.569 447 I N -1.751 118.735 120.570 -0.140 0.000 4.765 447 I HA 0.007 4.178 4.170 0.000 0.000 0.349 447 I C 1.704 177.752 176.117 -0.114 0.000 1.278 447 I CA -0.134 61.069 61.300 -0.161 0.000 1.331 447 I CB -0.009 37.881 38.000 -0.183 0.000 1.570 447 I HN -0.016 nan 8.210 nan 0.000 0.538 448 K N 2.418 122.766 120.400 -0.087 0.000 1.998 448 K HA -0.066 4.254 4.320 0.000 0.000 0.224 448 K C 1.202 177.774 176.600 -0.048 0.000 1.006 448 K CA 1.529 57.780 56.287 -0.060 0.000 1.051 448 K CB 0.080 32.558 32.500 -0.036 0.000 0.803 448 K HN 0.006 nan 8.250 nan 0.000 0.450 449 K N 0.527 120.908 120.400 -0.032 0.000 2.569 449 K HA -0.011 4.309 4.320 0.000 0.000 0.193 449 K C 1.600 178.185 176.600 -0.025 0.000 1.026 449 K CA 0.296 56.571 56.287 -0.020 0.000 1.093 449 K CB 0.211 32.704 32.500 -0.011 0.000 0.849 449 K HN 0.319 nan 8.250 nan 0.000 0.509 450 T N 1.540 116.069 114.554 -0.041 0.000 2.668 450 T HA -0.070 4.280 4.350 0.000 0.000 0.258 450 T C 0.521 175.203 174.700 -0.031 0.000 1.051 450 T CA 1.117 63.191 62.100 -0.044 0.000 1.155 450 T CB 0.113 68.938 68.868 -0.072 0.000 0.864 450 T HN 0.249 nan 8.240 nan 0.000 0.413 451 E N 1.474 121.656 120.200 -0.031 0.000 3.588 451 E HA 0.289 4.639 4.350 0.000 0.000 0.213 451 E C -1.021 175.571 176.600 -0.013 0.000 1.168 451 E CA -0.185 56.212 56.400 -0.004 0.000 1.254 451 E CB 0.946 30.667 29.700 0.034 0.000 1.302 451 E HN 0.065 nan 8.360 nan 0.000 0.429 452 S N 2.290 117.980 115.700 -0.016 0.000 2.430 452 S HA 0.047 4.518 4.470 0.000 0.000 0.282 452 S C 0.224 174.827 174.600 0.004 0.000 1.186 452 S CA -0.041 58.151 58.200 -0.013 0.000 1.060 452 S CB 0.206 63.407 63.200 0.002 0.000 0.966 452 S HN 0.428 nan 8.310 nan 0.000 0.501 453 D N 2.717 123.116 120.400 -0.003 0.000 2.957 453 D HA 0.164 4.804 4.640 0.000 0.000 0.175 453 D C 0.278 176.588 176.300 0.017 0.000 1.502 453 D CA -0.267 53.737 54.000 0.007 0.000 1.524 453 D CB -0.405 40.397 40.800 0.003 0.000 1.300 453 D HN 0.481 nan 8.370 nan 0.000 0.241 454 A N 0.770 123.598 122.820 0.014 0.000 2.302 454 A HA 0.704 5.024 4.320 0.000 0.000 0.295 454 A C 0.181 177.813 177.584 0.080 0.000 1.235 454 A CA 0.640 52.729 52.037 0.085 0.000 0.876 454 A CB 0.027 19.102 19.000 0.124 0.000 1.133 454 A HN 0.828 nan 8.150 nan 0.000 0.533 455 A N 1.882 124.863 122.820 0.268 0.000 2.341 455 A HA 0.353 4.673 4.320 0.000 0.000 0.285 455 A C -0.633 177.113 177.584 0.271 0.000 1.005 455 A CA -0.700 51.544 52.037 0.346 0.000 0.546 455 A CB -0.621 18.445 19.000 0.110 0.000 1.546 455 A HN 1.153 nan 8.150 nan 0.000 0.670 456 L N 2.702 124.064 121.223 0.232 0.000 3.036 456 L HA 0.045 4.385 4.340 0.000 0.000 0.304 456 L C 0.832 177.809 176.870 0.178 0.000 1.203 456 L CA 0.533 55.477 54.840 0.174 0.000 1.194 456 L CB -1.575 40.562 42.059 0.129 0.000 1.517 456 L HN 0.787 nan 8.230 nan 0.000 0.423 457 H N 6.519 125.640 119.070 0.085 0.000 2.559 457 H HA 0.324 4.881 4.556 0.001 0.000 0.343 457 H C -2.075 173.286 175.328 0.054 0.000 1.209 457 H CA -2.063 54.023 56.048 0.063 0.000 1.287 457 H CB 2.283 32.082 29.762 0.061 0.000 1.650 457 H HN 0.148 nan 8.280 nan 0.000 0.567 458 P HA -0.078 nan 4.420 nan 0.000 0.279 458 P C 1.147 178.317 177.300 -0.217 0.000 1.451 458 P CA 0.088 62.944 63.100 -0.407 0.000 0.783 458 P CB -0.139 31.317 31.700 -0.408 0.000 1.490 459 L N -0.444 120.868 121.223 0.150 0.000 2.418 459 L HA 0.015 4.356 4.340 0.000 0.000 0.218 459 L C 1.809 178.728 176.870 0.082 0.000 1.125 459 L CA 1.209 56.248 54.840 0.331 0.000 0.835 459 L CB -1.147 41.180 42.059 0.447 0.000 0.953 459 L HN -0.035 nan 8.230 nan 0.000 0.454 460 L N -0.992 120.294 121.223 0.105 0.000 2.217 460 L HA -0.128 4.212 4.340 0.000 0.000 0.211 460 L C 2.349 179.275 176.870 0.093 0.000 1.107 460 L CA 0.596 55.520 54.840 0.141 0.000 0.783 460 L CB -0.899 41.383 42.059 0.373 0.000 0.919 460 L HN 0.342 nan 8.230 nan 0.000 0.442 461 Q N 1.424 121.265 119.800 0.068 0.000 2.268 461 Q HA -0.171 4.169 4.340 0.000 0.000 0.210 461 Q C 0.436 176.444 176.000 0.013 0.000 0.988 461 Q CA 1.409 57.245 55.803 0.054 0.000 0.883 461 Q CB 0.179 28.931 28.738 0.024 0.000 0.911 461 Q HN 0.640 nan 8.270 nan 0.000 0.430 462 E N -1.536 118.623 120.200 -0.068 0.000 2.405 462 E HA 0.296 4.647 4.350 0.000 0.000 0.249 462 E C 1.016 177.404 176.600 -0.353 0.000 1.028 462 E CA -0.309 56.019 56.400 -0.120 0.000 0.897 462 E CB 0.836 30.489 29.700 -0.078 0.000 1.262 462 E HN 0.098 nan 8.360 nan 0.000 0.442 463 I N -1.711 118.682 120.570 -0.294 0.000 3.697 463 I HA -0.352 3.818 4.170 0.000 0.000 0.183 463 I C -0.548 175.358 176.117 -0.352 0.000 0.635 463 I CA 1.025 62.073 61.300 -0.420 0.000 1.269 463 I CB -1.359 36.193 38.000 -0.746 0.000 1.207 463 I HN 0.478 nan 8.210 nan 0.000 0.264 464 Y N 0.121 120.455 120.300 0.057 0.000 2.919 464 Y HA 0.377 4.927 4.550 0.000 0.000 0.245 464 Y C 0.685 176.619 175.900 0.056 0.000 0.959 464 Y CA -1.056 57.086 58.100 0.071 0.000 1.118 464 Y CB -0.190 38.312 38.460 0.071 0.000 1.224 464 Y HN 0.085 nan 8.280 nan 0.000 0.658 465 R N 1.792 122.357 120.500 0.110 0.000 2.565 465 R HA 0.325 4.666 4.340 0.000 0.000 0.286 465 R C -1.012 175.323 176.300 0.059 0.000 1.256 465 R CA 0.021 56.163 56.100 0.069 0.000 1.238 465 R CB -0.567 29.749 30.300 0.026 0.000 1.153 465 R HN 0.348 nan 8.270 nan 0.000 0.553 466 D N 2.953 123.398 120.400 0.074 0.000 3.026 466 D HA -0.191 4.449 4.640 0.000 0.000 0.248 466 D C -0.146 176.173 176.300 0.032 0.000 1.100 466 D CA 0.954 54.985 54.000 0.052 0.000 0.855 466 D CB -0.616 40.202 40.800 0.030 0.000 1.011 466 D HN 0.544 nan 8.370 nan 0.000 0.423 467 M N -0.480 119.153 119.600 0.056 0.000 2.906 467 M HA 0.218 4.698 4.480 0.000 0.000 0.252 467 M C -0.082 176.108 176.300 -0.184 0.000 1.359 467 M CA 1.182 56.446 55.300 -0.060 0.000 1.239 467 M CB 0.478 33.072 32.600 -0.010 0.000 1.229 467 M HN 0.191 nan 8.290 nan 0.000 0.547 468 Y N 0.000 120.315 120.300 0.024 0.000 2.660 468 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 468 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 468 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758