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 2j4a_1_A DATA FIRST_RESID 211 DATA SEQUENCE KPEPTDEEWE LIKTVTEAHV ATNAQGSHWK QKRKFLPEDI GQAPIVNAPE DATA SEQUENCE GGKVDLEAFS HFTKIITPAI TRVVDFAKKL PMFCELPCED QIILLKGCCM DATA SEQUENCE EIMSLRAAVR YDPESETLTL SGEMAVTRGQ LKNGGLGVVS DAIFDLGMSL DATA SEQUENCE SSFNLDDTEV ALLQAVLLMS SDRPGLACVE RIEKYQDSFL LAFEHYINYR DATA SEQUENCE KHHVTHFWPK LLMKVTDLRM IGACHASRFL HMKVECPTEL FPPLFLEVFE DATA SEQUENCE D 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 211 K HA 0.000 nan 4.320 nan 0.000 0.191 211 K C 0.000 176.560 176.600 -0.066 0.000 0.988 211 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 211 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 212 P HA 0.071 nan 4.420 nan 0.000 0.271 212 P C -0.560 176.528 177.300 -0.355 0.000 1.216 212 P CA 0.099 63.028 63.100 -0.285 0.000 0.776 212 P CB 1.112 32.544 31.700 -0.447 0.000 0.881 213 E N 2.792 122.852 120.200 -0.234 0.000 2.267 213 E HA 0.335 4.683 4.350 -0.003 0.000 0.258 213 E C -2.120 174.331 176.600 -0.247 0.000 1.074 213 E CA -2.131 54.196 56.400 -0.121 0.000 0.915 213 E CB 0.257 30.005 29.700 0.080 0.000 1.186 213 E HN 0.449 nan 8.360 nan 0.000 0.439 214 P HA -0.069 nan 4.420 nan 0.000 0.268 214 P C -0.066 177.056 177.300 -0.298 0.000 1.205 214 P CA 0.092 62.942 63.100 -0.417 0.000 0.771 214 P CB 0.352 31.432 31.700 -1.032 0.000 0.858 215 T N -0.741 113.747 114.554 -0.110 0.000 2.726 215 T HA 0.071 4.419 4.350 -0.003 0.000 0.294 215 T C 1.039 175.805 174.700 0.109 0.000 1.013 215 T CA -0.238 61.872 62.100 0.017 0.000 0.996 215 T CB 0.227 69.116 68.868 0.035 0.000 1.016 215 T HN 0.279 nan 8.240 nan 0.000 0.529 216 D N -0.259 120.247 120.400 0.176 0.000 2.178 216 D HA -0.080 4.559 4.640 -0.003 0.000 0.202 216 D C 1.830 178.238 176.300 0.180 0.000 0.974 216 D CA 1.113 55.257 54.000 0.241 0.000 0.841 216 D CB -0.079 40.808 40.800 0.145 0.000 0.953 216 D HN 0.804 nan 8.370 nan 0.000 0.478 217 E N 0.586 120.845 120.200 0.098 0.000 2.152 217 E HA -0.116 4.233 4.350 -0.003 0.000 0.192 217 E C 1.666 178.293 176.600 0.046 0.000 0.983 217 E CA 0.496 56.932 56.400 0.061 0.000 0.818 217 E CB 0.264 29.981 29.700 0.029 0.000 0.758 217 E HN 0.310 nan 8.360 nan 0.000 0.467 218 E N -0.504 119.703 120.200 0.013 0.000 2.107 218 E HA -0.174 4.175 4.350 -0.003 0.000 0.191 218 E C 1.686 178.274 176.600 -0.021 0.000 0.982 218 E CA 0.778 57.147 56.400 -0.052 0.000 0.809 218 E CB -0.138 29.491 29.700 -0.118 0.000 0.756 218 E HN 0.421 nan 8.360 nan 0.000 0.459 219 W N 1.856 123.173 121.300 0.029 0.000 2.363 219 W HA -0.141 4.518 4.660 -0.001 0.000 0.296 219 W C 2.354 178.878 176.519 0.008 0.000 1.212 219 W CA 0.331 57.686 57.345 0.016 0.000 1.260 219 W CB 0.160 29.618 29.460 -0.003 0.000 1.131 219 W HN 0.015 nan 8.180 nan 0.000 0.530 220 E N 0.077 120.418 120.200 0.236 0.000 2.051 220 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 220 E C 2.046 178.702 176.600 0.093 0.000 0.991 220 E CA 1.210 57.689 56.400 0.132 0.000 0.799 220 E CB -1.007 28.743 29.700 0.082 0.000 0.748 220 E HN 0.274 nan 8.360 nan 0.000 0.449 221 L N 1.178 122.439 121.223 0.064 0.000 2.017 221 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 221 L C 2.294 179.218 176.870 0.090 0.000 1.073 221 L CA 1.373 56.237 54.840 0.040 0.000 0.745 221 L CB -0.528 41.512 42.059 -0.031 0.000 0.894 221 L HN 0.045 nan 8.230 nan 0.000 0.432 222 I N -0.328 120.294 120.570 0.086 0.000 2.163 222 I HA -0.365 3.803 4.170 -0.003 0.000 0.243 222 I C 2.610 178.782 176.117 0.092 0.000 1.085 222 I CA 1.847 63.186 61.300 0.064 0.000 1.347 222 I CB -0.453 37.581 38.000 0.057 0.000 1.044 222 I HN 0.355 nan 8.210 nan 0.000 0.408 223 K N 0.475 120.960 120.400 0.141 0.000 2.057 223 K HA -0.188 4.130 4.320 -0.003 0.000 0.207 223 K C 2.054 178.701 176.600 0.078 0.000 1.049 223 K CA 1.995 58.349 56.287 0.113 0.000 0.931 223 K CB -0.099 32.466 32.500 0.108 0.000 0.714 223 K HN 0.245 nan 8.250 nan 0.000 0.440 224 T N 1.173 115.769 114.554 0.070 0.000 2.674 224 T HA -0.138 4.211 4.350 -0.003 0.000 0.265 224 T C 1.890 176.618 174.700 0.047 0.000 1.039 224 T CA 1.927 64.055 62.100 0.047 0.000 1.150 224 T CB -0.347 68.542 68.868 0.035 0.000 0.864 224 T HN 0.305 nan 8.240 nan 0.000 0.427 225 V N 0.477 120.433 119.914 0.070 0.000 2.427 225 V HA -0.147 3.972 4.120 -0.003 0.000 0.248 225 V C 2.389 178.571 176.094 0.146 0.000 1.051 225 V CA 2.045 64.387 62.300 0.069 0.000 1.048 225 V CB -1.818 30.033 31.823 0.046 0.000 0.666 225 V HN 0.392 nan 8.190 nan 0.000 0.456 226 T N 0.724 115.337 114.554 0.099 0.000 2.674 226 T HA -0.176 4.172 4.350 -0.003 0.000 0.265 226 T C 1.842 176.629 174.700 0.145 0.000 1.039 226 T CA 2.183 64.356 62.100 0.122 0.000 1.150 226 T CB -0.400 68.513 68.868 0.076 0.000 0.864 226 T HN 0.698 nan 8.240 nan 0.000 0.427 227 E N 1.214 121.474 120.200 0.100 0.000 2.110 227 E HA -0.076 4.273 4.350 -0.003 0.000 0.193 227 E C 2.591 179.245 176.600 0.090 0.000 0.988 227 E CA 0.941 57.386 56.400 0.075 0.000 0.804 227 E CB -0.262 29.469 29.700 0.051 0.000 0.745 227 E HN 0.487 nan 8.360 nan 0.000 0.458 228 A N 1.382 124.270 122.820 0.114 0.000 1.883 228 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 228 A C 2.021 179.807 177.584 0.335 0.000 1.186 228 A CA 2.087 54.205 52.037 0.134 0.000 0.624 228 A CB -0.751 18.236 19.000 -0.021 0.000 0.822 228 A HN 0.325 nan 8.150 nan 0.000 0.444 229 H N -0.203 119.052 119.070 0.309 0.000 2.299 229 H HA -0.057 4.498 4.556 -0.002 0.000 0.302 229 H C 1.844 177.195 175.328 0.040 0.000 1.078 229 H CA 1.992 58.126 56.048 0.143 0.000 1.323 229 H CB -0.548 29.208 29.762 -0.010 0.000 1.381 229 H HN 0.085 nan 8.280 nan 0.000 0.498 230 V N 1.007 120.831 119.914 -0.149 0.000 2.324 230 V HA -0.295 3.824 4.120 -0.003 0.000 0.250 230 V C 2.738 178.759 176.094 -0.122 0.000 1.060 230 V CA 1.935 64.114 62.300 -0.203 0.000 1.042 230 V CB -1.387 30.410 31.823 -0.044 0.000 0.650 230 V HN 0.703 nan 8.190 nan 0.000 0.450 231 A N 0.081 122.881 122.820 -0.034 0.000 2.121 231 A HA -0.121 4.197 4.320 -0.003 0.000 0.218 231 A C 2.112 179.688 177.584 -0.014 0.000 1.154 231 A CA 1.939 53.969 52.037 -0.011 0.000 0.679 231 A CB -0.511 18.499 19.000 0.016 0.000 0.795 231 A HN 0.667 nan 8.150 nan 0.000 0.458 232 T N -4.764 109.777 114.554 -0.022 0.000 3.145 232 T HA 0.165 4.513 4.350 -0.003 0.000 0.281 232 T C 0.681 175.333 174.700 -0.080 0.000 1.003 232 T CA 0.275 62.367 62.100 -0.012 0.000 0.901 232 T CB -0.269 68.645 68.868 0.077 0.000 1.112 232 T HN 0.231 nan 8.240 nan 0.000 0.535 233 N N 1.754 120.346 118.700 -0.180 0.000 2.268 233 N HA 0.384 5.123 4.740 -0.003 0.000 0.204 233 N C 0.900 176.334 175.510 -0.126 0.000 1.124 233 N CA 0.427 53.342 53.050 -0.224 0.000 0.838 233 N CB -0.253 37.919 38.487 -0.524 0.000 0.994 233 N HN 0.565 nan 8.380 nan 0.000 0.489 234 A N 1.104 123.880 122.820 -0.073 0.000 2.415 234 A HA -0.225 4.093 4.320 -0.003 0.000 0.292 234 A C 0.587 178.180 177.584 0.015 0.000 1.452 234 A CA 1.320 53.342 52.037 -0.025 0.000 0.750 234 A CB -2.047 16.938 19.000 -0.025 0.000 1.099 234 A HN 0.721 nan 8.150 nan 0.000 0.391 235 Q N -0.758 119.066 119.800 0.040 0.000 2.106 235 Q HA 0.450 4.788 4.340 -0.003 0.000 0.273 235 Q C 1.035 177.148 176.000 0.189 0.000 0.853 235 Q CA 0.313 56.217 55.803 0.169 0.000 1.118 235 Q CB 0.128 28.974 28.738 0.179 0.000 1.240 235 Q HN 0.865 nan 8.270 nan 0.000 0.445 236 G N 1.323 110.173 108.800 0.084 0.000 2.414 236 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.215 236 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.215 236 G C 0.620 175.528 174.900 0.013 0.000 1.188 236 G CA 0.611 45.728 45.100 0.028 0.000 0.783 236 G HN 0.358 nan 8.290 nan 0.000 0.537 237 S N 0.521 116.255 115.700 0.057 0.000 2.543 237 S HA 0.310 4.778 4.470 -0.003 0.000 0.299 237 S C -0.105 174.588 174.600 0.156 0.000 1.125 237 S CA -0.667 57.565 58.200 0.054 0.000 1.098 237 S CB -0.607 62.615 63.200 0.037 0.000 1.063 237 S HN 0.464 nan 8.310 nan 0.000 0.493 238 H N 4.861 123.956 119.070 0.042 0.000 3.209 238 H HA -0.124 4.431 4.556 -0.002 0.000 0.297 238 H C 1.371 176.709 175.328 0.017 0.000 0.936 238 H CA 0.624 56.713 56.048 0.067 0.000 1.392 238 H CB 0.388 30.147 29.762 -0.006 0.000 1.349 238 H HN 0.841 nan 8.280 nan 0.000 0.568 239 W N 5.087 126.400 121.300 0.021 0.000 2.290 239 W HA -0.281 4.377 4.660 -0.003 0.000 0.318 239 W C 1.040 177.533 176.519 -0.044 0.000 1.248 239 W CA 0.806 58.126 57.345 -0.043 0.000 1.263 239 W CB -0.671 28.733 29.460 -0.094 0.000 1.147 239 W HN 0.470 nan 8.180 nan 0.000 0.494 240 K N 1.007 120.847 120.400 -0.933 0.000 2.127 240 K HA -0.218 4.101 4.320 -0.003 0.000 0.208 240 K C 2.110 178.541 176.600 -0.281 0.000 1.047 240 K CA 2.403 58.230 56.287 -0.766 0.000 0.927 240 K CB -0.717 31.281 32.500 -0.836 0.000 0.716 240 K HN 0.532 nan 8.250 nan 0.000 0.450 241 Q N -0.122 119.571 119.800 -0.178 0.000 2.165 241 Q HA -0.039 4.299 4.340 -0.003 0.000 0.197 241 Q C 1.980 177.966 176.000 -0.023 0.000 0.952 241 Q CA 0.734 56.496 55.803 -0.068 0.000 0.848 241 Q CB -0.033 28.680 28.738 -0.043 0.000 0.931 241 Q HN 0.022 nan 8.270 nan 0.000 0.470 242 K N 2.108 122.506 120.400 -0.002 0.000 2.288 242 K HA -0.056 4.262 4.320 -0.003 0.000 0.201 242 K C 0.323 176.924 176.600 0.001 0.000 1.048 242 K CA 0.274 56.572 56.287 0.019 0.000 0.956 242 K CB 0.016 32.547 32.500 0.052 0.000 0.746 242 K HN 0.102 nan 8.250 nan 0.000 0.461 243 R N 0.732 121.218 120.500 -0.025 0.000 2.623 243 R HA 0.128 4.467 4.340 -0.003 0.000 0.271 243 R C -0.832 175.362 176.300 -0.176 0.000 1.043 243 R CA -0.108 55.923 56.100 -0.114 0.000 1.083 243 R CB 0.311 30.494 30.300 -0.194 0.000 0.974 243 R HN -0.244 nan 8.270 nan 0.000 0.436 244 K N 2.647 122.939 120.400 -0.179 0.000 2.270 244 K HA 0.333 4.651 4.320 -0.003 0.000 0.255 244 K C -1.347 175.142 176.600 -0.185 0.000 0.936 244 K CA -0.533 55.705 56.287 -0.081 0.000 0.809 244 K CB 1.196 33.694 32.500 -0.003 0.000 1.131 244 K HN 0.406 nan 8.250 nan 0.000 0.427 245 F N 3.051 123.019 119.950 0.030 0.000 2.424 245 F HA 0.264 4.789 4.527 -0.003 0.000 0.356 245 F C 0.405 176.209 175.800 0.007 0.000 1.110 245 F CA -0.920 57.099 58.000 0.032 0.000 1.161 245 F CB 0.519 39.537 39.000 0.029 0.000 1.115 245 F HN 0.239 nan 8.300 nan 0.000 0.507 246 L N 7.230 128.523 121.223 0.117 0.000 2.584 246 L HA 0.193 4.532 4.340 -0.003 0.000 0.272 246 L C -2.188 174.701 176.870 0.032 0.000 1.195 246 L CA -1.437 53.410 54.840 0.012 0.000 0.920 246 L CB -0.350 41.686 42.059 -0.038 0.000 1.173 246 L HN 0.341 nan 8.230 nan 0.000 0.489 247 P HA -0.108 nan 4.420 nan 0.000 0.261 247 P C 0.419 177.711 177.300 -0.012 0.000 1.165 247 P CA 0.386 63.483 63.100 -0.006 0.000 0.759 247 P CB 0.400 32.079 31.700 -0.035 0.000 0.772 248 E N 2.529 122.734 120.200 0.008 0.000 2.219 248 E HA -0.312 4.036 4.350 -0.003 0.000 0.198 248 E C 1.248 177.844 176.600 -0.006 0.000 0.998 248 E CA 1.376 57.781 56.400 0.008 0.000 0.818 248 E CB -0.073 29.630 29.700 0.005 0.000 0.741 248 E HN 0.481 nan 8.360 nan 0.000 0.477 249 D N -0.021 120.369 120.400 -0.016 0.000 2.123 249 D HA -0.112 4.527 4.640 -0.003 0.000 0.196 249 D C 0.442 176.726 176.300 -0.027 0.000 0.992 249 D CA 0.729 54.719 54.000 -0.017 0.000 0.833 249 D CB 0.039 40.829 40.800 -0.017 0.000 0.954 249 D HN 0.147 nan 8.370 nan 0.000 0.455 250 I N -0.300 120.234 120.570 -0.060 0.000 2.517 250 I HA 0.196 4.365 4.170 -0.003 0.000 0.285 250 I C 1.597 177.686 176.117 -0.046 0.000 1.106 250 I CA 0.596 61.840 61.300 -0.093 0.000 1.402 250 I CB 0.789 38.644 38.000 -0.243 0.000 1.399 250 I HN 0.371 nan 8.210 nan 0.000 0.535 251 G N 4.358 113.151 108.800 -0.011 0.000 2.195 251 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.246 251 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.246 251 G C 0.277 175.196 174.900 0.031 0.000 0.984 251 G CA -0.165 44.956 45.100 0.035 0.000 0.633 251 G HN 0.632 nan 8.290 nan 0.000 0.525 252 Q N 0.984 120.793 119.800 0.015 0.000 2.295 252 Q HA 0.642 4.981 4.340 -0.003 0.000 0.259 252 Q C 0.542 176.550 176.000 0.014 0.000 0.976 252 Q CA 0.200 56.011 55.803 0.013 0.000 0.923 252 Q CB 0.726 29.467 28.738 0.006 0.000 1.185 252 Q HN 0.886 nan 8.270 nan 0.000 0.410 253 A N 6.299 129.129 122.820 0.015 0.000 2.404 253 A HA 0.247 4.565 4.320 -0.003 0.000 0.273 253 A C -1.452 176.138 177.584 0.010 0.000 1.144 253 A CA -1.145 50.901 52.037 0.015 0.000 0.806 253 A CB 0.158 19.166 19.000 0.015 0.000 1.080 253 A HN 0.868 nan 8.150 nan 0.000 0.509 254 P HA -0.016 nan 4.420 nan 0.000 0.216 254 P C 0.142 177.446 177.300 0.006 0.000 1.153 254 P CA 0.954 64.058 63.100 0.007 0.000 0.844 254 P CB 0.122 31.827 31.700 0.008 0.000 0.787 255 I N 1.075 121.649 120.570 0.007 0.000 2.337 255 I HA 0.067 4.235 4.170 -0.003 0.000 0.285 255 I C 1.799 177.920 176.117 0.006 0.000 1.041 255 I CA -0.921 60.382 61.300 0.006 0.000 1.199 255 I CB 1.083 39.087 38.000 0.006 0.000 1.370 255 I HN -0.272 nan 8.210 nan 0.000 0.470 256 V N 5.910 125.827 119.914 0.004 0.000 2.324 256 V HA -0.271 3.848 4.120 -0.003 0.000 0.250 256 V C 1.857 177.953 176.094 0.004 0.000 1.060 256 V CA 1.794 64.097 62.300 0.004 0.000 1.042 256 V CB -0.407 31.417 31.823 0.002 0.000 0.650 256 V HN 0.715 nan 8.190 nan 0.000 0.450 257 N N 0.140 118.842 118.700 0.003 0.000 2.461 257 N HA 0.131 4.869 4.740 -0.003 0.000 0.188 257 N C 0.490 176.002 175.510 0.003 0.000 1.134 257 N CA 0.555 53.607 53.050 0.003 0.000 0.878 257 N CB 0.142 38.630 38.487 0.002 0.000 0.972 257 N HN 0.481 nan 8.380 nan 0.000 0.456 258 A N 2.047 124.870 122.820 0.005 0.000 2.366 258 A HA 0.431 4.749 4.320 -0.003 0.000 0.272 258 A C -2.069 175.519 177.584 0.007 0.000 1.135 258 A CA -1.069 50.971 52.037 0.006 0.000 0.804 258 A CB 0.067 19.071 19.000 0.007 0.000 1.064 258 A HN -0.041 nan 8.150 nan 0.000 0.499 259 P HA 0.070 nan 4.420 nan 0.000 0.265 259 P C 0.393 177.699 177.300 0.010 0.000 1.193 259 P CA 0.185 63.289 63.100 0.006 0.000 0.765 259 P CB 0.578 32.281 31.700 0.005 0.000 0.823 260 E N 2.038 122.244 120.200 0.010 0.000 2.112 260 E HA -0.021 4.328 4.350 -0.003 0.000 0.190 260 E C 1.493 178.105 176.600 0.021 0.000 0.979 260 E CA 0.596 57.006 56.400 0.016 0.000 0.814 260 E CB -0.367 29.341 29.700 0.014 0.000 0.762 260 E HN 0.709 nan 8.360 nan 0.000 0.460 261 G N 0.924 109.732 108.800 0.013 0.000 2.602 261 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.317 261 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.317 261 G C 0.683 175.595 174.900 0.020 0.000 1.327 261 G CA 0.151 45.258 45.100 0.012 0.000 0.971 261 G HN 0.479 nan 8.290 nan 0.000 0.540 262 G N -0.276 108.550 108.800 0.042 0.000 3.605 262 G HA2 0.496 4.455 3.960 -0.003 0.000 0.277 262 G HA3 0.496 4.455 3.960 -0.003 0.000 0.277 262 G C 0.536 175.579 174.900 0.239 0.000 1.093 262 G CA 0.577 45.730 45.100 0.089 0.000 0.821 262 G HN 0.690 nan 8.290 nan 0.000 0.532 263 K N -0.221 120.251 120.400 0.120 0.000 2.230 263 K HA 0.408 4.726 4.320 -0.003 0.000 0.253 263 K C -0.466 176.166 176.600 0.055 0.000 1.008 263 K CA -0.105 56.225 56.287 0.072 0.000 0.910 263 K CB 1.635 34.158 32.500 0.038 0.000 0.994 263 K HN -0.060 nan 8.250 nan 0.000 0.495 264 V N 1.627 121.540 119.914 -0.003 0.000 2.487 264 V HA 0.039 4.157 4.120 -0.003 0.000 0.298 264 V C -0.433 175.670 176.094 0.015 0.000 1.028 264 V CA -0.896 61.401 62.300 -0.006 0.000 0.860 264 V CB 1.629 33.370 31.823 -0.137 0.000 0.991 264 V HN 0.762 nan 8.190 nan 0.000 0.427 265 D N 4.303 124.750 120.400 0.079 0.000 2.342 265 D HA 0.131 4.769 4.640 -0.003 0.000 0.260 265 D C 1.062 177.435 176.300 0.122 0.000 1.278 265 D CA -0.004 54.048 54.000 0.088 0.000 0.910 265 D CB 1.202 42.065 40.800 0.105 0.000 1.079 265 D HN 0.494 nan 8.370 nan 0.000 0.496 266 L N 3.163 124.434 121.223 0.080 0.000 2.141 266 L HA -0.115 4.224 4.340 -0.003 0.000 0.209 266 L C 2.350 179.316 176.870 0.160 0.000 1.094 266 L CA 0.772 55.681 54.840 0.114 0.000 0.763 266 L CB -0.237 41.853 42.059 0.052 0.000 0.908 266 L HN 0.530 nan 8.230 nan 0.000 0.437 267 E N 0.584 120.853 120.200 0.115 0.000 2.047 267 E HA -0.207 4.141 4.350 -0.003 0.000 0.191 267 E C 2.268 178.961 176.600 0.156 0.000 0.987 267 E CA 1.116 57.589 56.400 0.122 0.000 0.799 267 E CB 0.069 29.825 29.700 0.093 0.000 0.752 267 E HN 0.433 nan 8.360 nan 0.000 0.449 268 A N 0.835 123.705 122.820 0.083 0.000 1.877 268 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 268 A C 2.004 179.556 177.584 -0.053 0.000 1.186 268 A CA 1.324 53.319 52.037 -0.071 0.000 0.620 268 A CB -0.989 18.049 19.000 0.062 0.000 0.822 268 A HN 0.486 nan 8.150 nan 0.000 0.443 269 F N 1.003 120.986 119.950 0.055 0.000 2.120 269 F HA -0.204 4.321 4.527 -0.003 0.000 0.300 269 F C 2.741 178.527 175.800 -0.022 0.000 1.095 269 F CA 1.791 59.850 58.000 0.099 0.000 1.249 269 F CB -0.444 38.575 39.000 0.032 0.000 0.995 269 F HN 0.245 nan 8.300 nan 0.000 0.480 270 S N -0.970 114.733 115.700 0.006 0.000 2.368 270 S HA -0.262 4.206 4.470 -0.003 0.000 0.225 270 S C 1.925 176.348 174.600 -0.295 0.000 1.030 270 S CA 1.804 59.910 58.200 -0.157 0.000 0.999 270 S CB -0.574 62.568 63.200 -0.097 0.000 0.844 270 S HN 0.637 nan 8.310 nan 0.000 0.459 271 H N -0.446 118.437 119.070 -0.312 0.000 2.389 271 H HA 0.090 4.644 4.556 -0.003 0.000 0.299 271 H C 1.698 176.816 175.328 -0.350 0.000 1.081 271 H CA 2.002 57.837 56.048 -0.356 0.000 1.345 271 H CB -0.339 29.146 29.762 -0.463 0.000 1.393 271 H HN 0.492 nan 8.280 nan 0.000 0.520 272 F N -0.083 119.792 119.950 -0.125 0.000 2.163 272 F HA -0.166 4.360 4.527 -0.002 0.000 0.297 272 F C 2.618 178.174 175.800 -0.407 0.000 1.094 272 F CA 1.128 58.987 58.000 -0.234 0.000 1.290 272 F CB -0.276 38.582 39.000 -0.236 0.000 1.017 272 F HN 0.224 nan 8.300 nan 0.000 0.483 273 T N -1.801 112.484 114.554 -0.448 0.000 3.035 273 T HA -0.139 4.209 4.350 -0.003 0.000 0.268 273 T C 1.691 176.187 174.700 -0.340 0.000 1.109 273 T CA 0.936 62.666 62.100 -0.617 0.000 1.119 273 T CB -0.264 68.106 68.868 -0.830 0.000 0.900 273 T HN 0.230 nan 8.240 nan 0.000 0.503 274 K N 1.595 121.849 120.400 -0.244 0.000 2.031 274 K HA 0.065 4.384 4.320 -0.003 0.000 0.205 274 K C 2.323 178.859 176.600 -0.106 0.000 1.049 274 K CA 1.364 57.554 56.287 -0.161 0.000 0.939 274 K CB -0.317 32.081 32.500 -0.169 0.000 0.717 274 K HN 0.648 nan 8.250 nan 0.000 0.438 275 I N -1.846 118.676 120.570 -0.080 0.000 3.030 275 I HA 0.015 4.183 4.170 -0.003 0.000 0.270 275 I C 2.044 178.133 176.117 -0.048 0.000 1.211 275 I CA 0.509 61.785 61.300 -0.039 0.000 1.479 275 I CB -0.149 37.854 38.000 0.007 0.000 1.105 275 I HN 0.076 nan 8.210 nan 0.000 0.447 276 I N 2.555 123.070 120.570 -0.091 0.000 2.394 276 I HA -0.254 3.914 4.170 -0.003 0.000 0.251 276 I C 2.601 178.697 176.117 -0.035 0.000 1.136 276 I CA 1.949 63.198 61.300 -0.084 0.000 1.425 276 I CB -0.034 37.852 38.000 -0.191 0.000 1.079 276 I HN 0.482 nan 8.210 nan 0.000 0.425 277 T N -0.934 113.595 114.554 -0.042 0.000 2.746 277 T HA -0.027 4.322 4.350 -0.003 0.000 0.267 277 T C -0.477 174.222 174.700 -0.000 0.000 1.039 277 T CA 0.820 62.922 62.100 0.003 0.000 1.142 277 T CB -1.920 66.954 68.868 0.010 0.000 0.866 277 T HN 0.239 nan 8.240 nan 0.000 0.444 278 P HA 0.236 nan 4.420 nan 0.000 0.223 278 P C 1.614 178.905 177.300 -0.015 0.000 1.151 278 P CA 1.050 64.143 63.100 -0.011 0.000 0.787 278 P CB -0.300 31.392 31.700 -0.015 0.000 0.788 279 A N -0.650 122.159 122.820 -0.018 0.000 1.929 279 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 279 A C 2.126 179.698 177.584 -0.020 0.000 1.176 279 A CA 1.068 53.089 52.037 -0.026 0.000 0.628 279 A CB -1.422 17.559 19.000 -0.032 0.000 0.816 279 A HN 0.083 nan 8.150 nan 0.000 0.444 280 I N -0.328 120.240 120.570 -0.002 0.000 2.226 280 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 280 I C 2.468 178.572 176.117 -0.023 0.000 1.100 280 I CA 1.722 63.017 61.300 -0.009 0.000 1.374 280 I CB -0.519 37.484 38.000 0.005 0.000 1.057 280 I HN 0.237 nan 8.210 nan 0.000 0.413 281 T N 0.328 114.874 114.554 -0.012 0.000 2.833 281 T HA -0.140 4.209 4.350 -0.003 0.000 0.269 281 T C 1.980 176.676 174.700 -0.007 0.000 1.054 281 T CA 1.111 63.205 62.100 -0.009 0.000 1.135 281 T CB -0.200 68.666 68.868 -0.003 0.000 0.869 281 T HN 0.306 nan 8.240 nan 0.000 0.466 282 R N 0.337 120.831 120.500 -0.010 0.000 2.115 282 R HA 0.010 4.348 4.340 -0.003 0.000 0.230 282 R C 2.413 178.722 176.300 0.014 0.000 1.111 282 R CA 0.712 56.810 56.100 -0.002 0.000 0.976 282 R CB -0.451 29.837 30.300 -0.020 0.000 0.870 282 R HN 0.263 nan 8.270 nan 0.000 0.445 283 V N 0.369 120.276 119.914 -0.011 0.000 2.358 283 V HA -0.198 3.921 4.120 -0.003 0.000 0.246 283 V C 2.309 178.412 176.094 0.015 0.000 1.047 283 V CA 1.474 63.771 62.300 -0.005 0.000 1.035 283 V CB -0.266 31.529 31.823 -0.047 0.000 0.658 283 V HN 0.097 nan 8.190 nan 0.000 0.452 284 V N 0.378 120.278 119.914 -0.024 0.000 2.295 284 V HA -0.254 3.865 4.120 -0.003 0.000 0.246 284 V C 2.289 178.354 176.094 -0.049 0.000 1.049 284 V CA 2.206 64.475 62.300 -0.051 0.000 1.024 284 V CB -0.735 31.075 31.823 -0.022 0.000 0.648 284 V HN 0.560 nan 8.190 nan 0.000 0.447 285 D N -0.432 119.966 120.400 -0.004 0.000 2.144 285 D HA -0.178 4.461 4.640 -0.003 0.000 0.199 285 D C 1.880 178.183 176.300 0.004 0.000 0.984 285 D CA 1.270 55.272 54.000 0.002 0.000 0.834 285 D CB -0.332 40.479 40.800 0.019 0.000 0.955 285 D HN 0.483 nan 8.370 nan 0.000 0.465 286 F N 2.032 121.913 119.950 -0.115 0.000 2.069 286 F HA -0.175 4.351 4.527 -0.003 0.000 0.298 286 F C 2.243 177.922 175.800 -0.202 0.000 1.113 286 F CA 1.779 59.704 58.000 -0.126 0.000 1.214 286 F CB -0.468 38.461 39.000 -0.118 0.000 0.978 286 F HN -0.050 nan 8.300 nan 0.000 0.474 287 A N 0.612 123.170 122.820 -0.436 0.000 1.908 287 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 287 A C 2.080 179.304 177.584 -0.599 0.000 1.181 287 A CA 1.664 53.173 52.037 -0.879 0.000 0.627 287 A CB -0.672 17.538 19.000 -1.317 0.000 0.818 287 A HN 0.348 nan 8.150 nan 0.000 0.445 288 K N 0.125 120.355 120.400 -0.283 0.000 2.515 288 K HA -0.018 4.300 4.320 -0.003 0.000 0.196 288 K C 1.079 177.642 176.600 -0.062 0.000 1.038 288 K CA 0.862 57.128 56.287 -0.036 0.000 0.967 288 K CB -0.126 32.382 32.500 0.014 0.000 0.780 288 K HN 0.541 nan 8.250 nan 0.000 0.483 289 K N 0.341 120.642 120.400 -0.166 0.000 2.374 289 K HA 0.191 4.510 4.320 -0.003 0.000 0.196 289 K C 0.163 176.670 176.600 -0.155 0.000 1.023 289 K CA -0.011 56.197 56.287 -0.132 0.000 1.103 289 K CB 0.371 32.797 32.500 -0.123 0.000 0.848 289 K HN 0.002 nan 8.250 nan 0.000 0.528 290 L N 1.590 122.697 121.223 -0.195 0.000 2.265 290 L HA 0.224 4.563 4.340 -0.003 0.000 0.289 290 L C -1.939 174.908 176.870 -0.039 0.000 1.033 290 L CA -2.066 52.691 54.840 -0.138 0.000 0.814 290 L CB 1.121 43.058 42.059 -0.205 0.000 1.203 290 L HN -0.216 nan 8.230 nan 0.000 0.423 291 P HA -0.191 nan 4.420 nan 0.000 0.215 291 P C 1.692 178.933 177.300 -0.098 0.000 1.157 291 P CA 1.663 64.729 63.100 -0.057 0.000 0.874 291 P CB 0.198 31.859 31.700 -0.064 0.000 0.790 292 M N -2.808 116.663 119.600 -0.215 0.000 2.080 292 M HA -0.187 4.291 4.480 -0.003 0.000 0.260 292 M C 2.117 178.271 176.300 -0.242 0.000 1.068 292 M CA 1.913 56.906 55.300 -0.512 0.000 1.109 292 M CB -1.089 30.890 32.600 -1.036 0.000 1.342 292 M HN -0.107 nan 8.290 nan 0.000 0.405 293 F N 0.717 120.545 119.950 -0.204 0.000 2.102 293 F HA -0.235 4.290 4.527 -0.003 0.000 0.298 293 F C 2.436 178.209 175.800 -0.044 0.000 1.105 293 F CA 1.551 59.503 58.000 -0.080 0.000 1.239 293 F CB -0.459 38.483 39.000 -0.097 0.000 0.991 293 F HN 0.136 nan 8.300 nan 0.000 0.474 294 C N 0.657 120.010 119.300 0.089 0.000 2.403 294 C HA -0.202 4.256 4.460 -0.003 0.000 0.279 294 C C 2.377 177.322 174.990 -0.074 0.000 1.269 294 C CA 1.404 60.431 59.018 0.014 0.000 1.774 294 C CB -1.450 26.318 27.740 0.046 0.000 1.993 294 C HN 0.503 nan 8.230 nan 0.000 0.496 295 E N 0.111 120.273 120.200 -0.063 0.000 2.502 295 E HA 0.110 4.459 4.350 -0.003 0.000 0.194 295 E C 0.226 176.795 176.600 -0.052 0.000 1.062 295 E CA -0.038 56.339 56.400 -0.038 0.000 0.867 295 E CB 0.053 29.757 29.700 0.007 0.000 0.888 295 E HN 0.648 nan 8.360 nan 0.000 0.510 296 L N 1.866 123.007 121.223 -0.136 0.000 2.418 296 L HA 0.229 4.567 4.340 -0.003 0.000 0.265 296 L C -2.120 174.651 176.870 -0.165 0.000 1.143 296 L CA -2.201 52.549 54.840 -0.151 0.000 0.809 296 L CB 0.057 41.947 42.059 -0.280 0.000 1.124 296 L HN -0.240 nan 8.230 nan 0.000 0.456 297 P HA -0.026 nan 4.420 nan 0.000 0.269 297 P C 0.374 177.605 177.300 -0.114 0.000 1.209 297 P CA -0.243 62.803 63.100 -0.089 0.000 0.776 297 P CB 0.613 32.276 31.700 -0.061 0.000 0.876 298 C N 2.592 121.842 119.300 -0.084 0.000 2.401 298 C HA -0.212 4.247 4.460 -0.003 0.000 0.276 298 C C 2.892 177.848 174.990 -0.057 0.000 1.233 298 C CA 2.313 61.288 59.018 -0.071 0.000 1.753 298 C CB -1.828 25.890 27.740 -0.037 0.000 2.029 298 C HN 0.754 nan 8.230 nan 0.000 0.478 299 E N -0.066 120.107 120.200 -0.045 0.000 2.085 299 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 299 E C 1.564 178.145 176.600 -0.032 0.000 0.994 299 E CA 1.970 58.352 56.400 -0.030 0.000 0.801 299 E CB -0.793 28.893 29.700 -0.024 0.000 0.743 299 E HN 0.764 nan 8.360 nan 0.000 0.453 300 D N -0.213 120.154 120.400 -0.055 0.000 2.149 300 D HA -0.072 4.566 4.640 -0.003 0.000 0.201 300 D C 2.204 178.466 176.300 -0.064 0.000 0.972 300 D CA 1.087 55.055 54.000 -0.053 0.000 0.835 300 D CB -0.281 40.477 40.800 -0.070 0.000 0.966 300 D HN 0.568 nan 8.370 nan 0.000 0.476 301 Q N 0.072 119.779 119.800 -0.155 0.000 2.061 301 Q HA -0.120 4.218 4.340 -0.003 0.000 0.204 301 Q C 2.393 178.466 176.000 0.123 0.000 0.984 301 Q CA 0.888 56.595 55.803 -0.159 0.000 0.846 301 Q CB -0.052 28.525 28.738 -0.269 0.000 0.902 301 Q HN 0.358 nan 8.270 nan 0.000 0.421 302 I N 0.385 120.985 120.570 0.049 0.000 2.127 302 I HA -0.312 3.857 4.170 -0.003 0.000 0.241 302 I C 2.234 178.378 176.117 0.045 0.000 1.075 302 I CA 1.221 62.550 61.300 0.048 0.000 1.334 302 I CB -0.301 37.707 38.000 0.013 0.000 1.040 302 I HN 0.212 nan 8.210 nan 0.000 0.405 303 I N 0.462 121.054 120.570 0.036 0.000 2.226 303 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 303 I C 2.453 178.609 176.117 0.065 0.000 1.100 303 I CA 1.444 62.766 61.300 0.037 0.000 1.374 303 I CB -0.233 37.782 38.000 0.026 0.000 1.057 303 I HN 0.218 nan 8.210 nan 0.000 0.413 304 L N -0.038 121.253 121.223 0.112 0.000 2.093 304 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 304 L C 2.476 179.426 176.870 0.133 0.000 1.085 304 L CA 1.227 56.163 54.840 0.160 0.000 0.755 304 L CB -0.433 41.804 42.059 0.297 0.000 0.904 304 L HN 0.282 nan 8.230 nan 0.000 0.435 305 L N -0.423 120.881 121.223 0.137 0.000 2.072 305 L HA -0.181 4.157 4.340 -0.003 0.000 0.205 305 L C 2.588 179.444 176.870 -0.023 0.000 1.079 305 L CA 1.280 56.148 54.840 0.046 0.000 0.752 305 L CB -0.417 41.672 42.059 0.050 0.000 0.906 305 L HN 0.193 nan 8.230 nan 0.000 0.436 306 K N -0.002 120.379 120.400 -0.031 0.000 2.147 306 K HA -0.095 4.224 4.320 -0.003 0.000 0.205 306 K C 2.072 178.680 176.600 0.015 0.000 1.049 306 K CA 1.220 57.462 56.287 -0.075 0.000 0.936 306 K CB -0.354 32.109 32.500 -0.060 0.000 0.722 306 K HN 0.392 nan 8.250 nan 0.000 0.446 307 G N 1.037 109.860 108.800 0.039 0.000 2.408 307 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.215 307 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.215 307 G C 1.671 176.605 174.900 0.057 0.000 1.156 307 G CA 0.937 46.072 45.100 0.059 0.000 0.793 307 G HN 0.521 nan 8.290 nan 0.000 0.535 308 C N -1.996 117.328 119.300 0.039 0.000 3.038 308 C HA 0.364 4.822 4.460 -0.003 0.000 0.279 308 C C 2.495 177.487 174.990 0.002 0.000 1.276 308 C CA -0.332 58.696 59.018 0.016 0.000 1.697 308 C CB -1.218 26.525 27.740 0.005 0.000 2.032 308 C HN 0.382 nan 8.230 nan 0.000 0.636 309 C N 1.685 120.994 119.300 0.015 0.000 2.388 309 C HA -0.190 4.268 4.460 -0.003 0.000 0.277 309 C C 2.816 177.833 174.990 0.044 0.000 1.210 309 C CA 2.436 61.458 59.018 0.007 0.000 1.743 309 C CB -1.135 26.565 27.740 -0.067 0.000 2.047 309 C HN 0.710 nan 8.230 nan 0.000 0.458 310 M N 0.963 120.632 119.600 0.114 0.000 2.229 310 M HA -0.077 4.401 4.480 -0.003 0.000 0.264 310 M C 1.884 178.128 176.300 -0.093 0.000 1.063 310 M CA 1.800 57.063 55.300 -0.062 0.000 1.114 310 M CB -0.854 31.562 32.600 -0.307 0.000 1.387 310 M HN 0.475 nan 8.290 nan 0.000 0.420 311 E N -0.173 119.992 120.200 -0.057 0.000 2.077 311 E HA -0.190 4.159 4.350 -0.003 0.000 0.193 311 E C 2.012 178.542 176.600 -0.116 0.000 0.989 311 E CA 1.808 58.160 56.400 -0.079 0.000 0.800 311 E CB -0.309 29.358 29.700 -0.055 0.000 0.746 311 E HN 0.573 nan 8.360 nan 0.000 0.452 312 I N 0.436 120.934 120.570 -0.120 0.000 2.286 312 I HA -0.235 3.934 4.170 -0.003 0.000 0.245 312 I C 2.434 178.445 176.117 -0.176 0.000 1.104 312 I CA 0.858 62.052 61.300 -0.177 0.000 1.397 312 I CB -0.130 37.751 38.000 -0.198 0.000 1.072 312 I HN 0.145 nan 8.210 nan 0.000 0.417 313 M N -0.136 119.383 119.600 -0.135 0.000 2.159 313 M HA -0.171 4.308 4.480 -0.003 0.000 0.263 313 M C 2.461 178.666 176.300 -0.158 0.000 1.063 313 M CA 1.552 56.773 55.300 -0.132 0.000 1.110 313 M CB -0.398 32.148 32.600 -0.090 0.000 1.374 313 M HN 0.142 nan 8.290 nan 0.000 0.411 314 S N 0.961 116.565 115.700 -0.160 0.000 2.383 314 S HA -0.104 4.364 4.470 -0.003 0.000 0.227 314 S C 1.738 176.223 174.600 -0.192 0.000 1.026 314 S CA 0.973 59.069 58.200 -0.174 0.000 0.981 314 S CB -0.329 62.779 63.200 -0.153 0.000 0.818 314 S HN 0.343 nan 8.310 nan 0.000 0.472 315 L N 2.280 123.391 121.223 -0.188 0.000 2.017 315 L HA -0.007 4.332 4.340 -0.003 0.000 0.208 315 L C 2.155 178.898 176.870 -0.212 0.000 1.073 315 L CA 1.712 56.431 54.840 -0.201 0.000 0.745 315 L CB -0.479 41.455 42.059 -0.209 0.000 0.894 315 L HN 0.097 nan 8.230 nan 0.000 0.432 316 R N -0.490 119.884 120.500 -0.210 0.000 2.120 316 R HA -0.095 4.243 4.340 -0.003 0.000 0.234 316 R C 2.159 178.306 176.300 -0.256 0.000 1.123 316 R CA 1.182 57.158 56.100 -0.207 0.000 0.975 316 R CB -0.560 29.635 30.300 -0.175 0.000 0.866 316 R HN 0.554 nan 8.270 nan 0.000 0.446 317 A N 0.985 123.656 122.820 -0.248 0.000 1.935 317 A HA 0.084 4.402 4.320 -0.003 0.000 0.214 317 A C 2.322 179.725 177.584 -0.303 0.000 1.178 317 A CA 1.074 52.943 52.037 -0.280 0.000 0.640 317 A CB -0.371 18.478 19.000 -0.252 0.000 0.825 317 A HN 0.332 nan 8.150 nan 0.000 0.447 318 A N 0.205 122.862 122.820 -0.272 0.000 1.933 318 A HA -0.021 4.298 4.320 -0.003 0.000 0.218 318 A C 2.148 179.618 177.584 -0.189 0.000 1.175 318 A CA 1.954 53.841 52.037 -0.250 0.000 0.628 318 A CB -1.126 17.732 19.000 -0.237 0.000 0.814 318 A HN 1.111 nan 8.150 nan 0.000 0.444 319 V N -3.267 116.522 119.914 -0.209 0.000 3.141 319 V HA 0.057 4.176 4.120 -0.003 0.000 0.265 319 V C 1.391 177.327 176.094 -0.264 0.000 1.126 319 V CA 1.262 63.463 62.300 -0.166 0.000 1.141 319 V CB -0.809 30.927 31.823 -0.144 0.000 0.743 319 V HN 0.471 nan 8.190 nan 0.000 0.492 320 R N -0.444 119.779 120.500 -0.460 0.000 2.694 320 R HA 0.280 4.619 4.340 -0.003 0.000 0.334 320 R C -0.272 175.780 176.300 -0.413 0.000 1.143 320 R CA -0.486 55.045 56.100 -0.948 0.000 1.073 320 R CB 0.094 29.564 30.300 -1.384 0.000 1.366 320 R HN 0.601 nan 8.270 nan 0.000 0.577 321 Y N 1.546 121.720 120.300 -0.211 0.000 2.425 321 Y HA 0.061 4.611 4.550 -0.001 0.000 0.331 321 Y C -0.300 175.694 175.900 0.158 0.000 1.157 321 Y CA -0.754 57.313 58.100 -0.056 0.000 1.372 321 Y CB 0.695 39.114 38.460 -0.068 0.000 1.253 321 Y HN -0.005 nan 8.280 nan 0.000 0.536 322 D N 7.548 127.619 120.400 -0.550 0.000 2.440 322 D HA 0.369 5.007 4.640 -0.003 0.000 0.239 322 D C -2.353 173.551 176.300 -0.660 0.000 1.084 322 D CA -2.568 51.236 54.000 -0.327 0.000 0.843 322 D CB 2.039 42.857 40.800 0.030 0.000 1.097 322 D HN 0.279 nan 8.370 nan 0.000 0.531 323 P HA -0.086 nan 4.420 nan 0.000 0.221 323 P C 0.939 178.207 177.300 -0.053 0.000 1.150 323 P CA 0.604 63.600 63.100 -0.174 0.000 0.800 323 P CB 0.488 32.220 31.700 0.052 0.000 0.787 324 E N 0.588 120.761 120.200 -0.045 0.000 2.007 324 E HA -0.166 4.183 4.350 -0.003 0.000 0.194 324 E C 1.926 178.525 176.600 -0.001 0.000 0.999 324 E CA 2.317 58.712 56.400 -0.009 0.000 0.811 324 E CB -0.868 28.829 29.700 -0.005 0.000 0.762 324 E HN 0.182 nan 8.360 nan 0.000 0.450 325 S N -0.580 115.132 115.700 0.020 0.000 2.528 325 S HA 0.052 4.520 4.470 -0.003 0.000 0.219 325 S C 0.154 174.811 174.600 0.096 0.000 0.985 325 S CA 0.562 58.797 58.200 0.057 0.000 0.914 325 S CB -0.214 63.089 63.200 0.172 0.000 0.776 325 S HN 0.387 nan 8.310 nan 0.000 0.526 326 E N 1.427 121.651 120.200 0.039 0.000 2.340 326 E HA -0.143 4.206 4.350 -0.003 0.000 0.240 326 E C -0.315 176.506 176.600 0.369 0.000 1.154 326 E CA 0.701 57.197 56.400 0.159 0.000 0.717 326 E CB -2.203 27.622 29.700 0.207 0.000 1.250 326 E HN 0.858 nan 8.360 nan 0.000 0.386 327 T N -2.481 112.234 114.554 0.268 0.000 2.916 327 T HA 0.764 5.113 4.350 -0.003 0.000 0.292 327 T C -0.037 174.826 174.700 0.272 0.000 1.064 327 T CA -1.033 61.323 62.100 0.427 0.000 1.011 327 T CB 1.892 70.966 68.868 0.343 0.000 1.152 327 T HN 0.117 nan 8.240 nan 0.000 0.510 328 L N 1.348 122.669 121.223 0.163 0.000 2.317 328 L HA 0.534 4.872 4.340 -0.003 0.000 0.281 328 L C 0.049 176.891 176.870 -0.047 0.000 1.024 328 L CA -0.868 53.912 54.840 -0.101 0.000 0.810 328 L CB 2.093 43.903 42.059 -0.415 0.000 1.240 328 L HN 0.789 nan 8.230 nan 0.000 0.427 329 T N 4.358 118.837 114.554 -0.125 0.000 2.743 329 T HA 0.463 4.812 4.350 -0.003 0.000 0.292 329 T C -0.015 174.594 174.700 -0.152 0.000 0.972 329 T CA -0.410 61.634 62.100 -0.093 0.000 0.967 329 T CB 0.434 69.311 68.868 0.014 0.000 0.926 329 T HN 0.259 nan 8.240 nan 0.000 0.459 330 L N 2.782 123.957 121.223 -0.080 0.000 2.305 330 L HA 0.289 4.627 4.340 -0.003 0.000 0.281 330 L C 1.034 177.864 176.870 -0.065 0.000 1.085 330 L CA -0.545 54.248 54.840 -0.078 0.000 0.813 330 L CB 0.922 42.973 42.059 -0.013 0.000 1.157 330 L HN 0.776 nan 8.230 nan 0.000 0.436 331 S N 2.140 117.787 115.700 -0.088 0.000 3.402 331 S HA -0.248 4.220 4.470 -0.003 0.000 0.329 331 S C 1.281 175.854 174.600 -0.046 0.000 1.194 331 S CA 0.926 59.086 58.200 -0.066 0.000 0.951 331 S CB -1.367 61.810 63.200 -0.037 0.000 0.975 331 S HN 1.315 nan 8.310 nan 0.000 0.574 332 G N -0.673 108.091 108.800 -0.061 0.000 2.187 332 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.261 332 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.261 332 G C 0.279 175.219 174.900 0.066 0.000 1.000 332 G CA 1.669 46.790 45.100 0.035 0.000 0.718 332 G HN 1.376 nan 8.290 nan 0.000 0.519 333 E N -1.681 118.527 120.200 0.013 0.000 2.444 333 E HA 0.652 5.000 4.350 -0.003 0.000 0.209 333 E C 1.026 177.607 176.600 -0.031 0.000 0.806 333 E CA 0.894 57.294 56.400 0.001 0.000 1.240 333 E CB 0.285 29.987 29.700 0.003 0.000 1.238 333 E HN 0.883 nan 8.360 nan 0.000 0.591 334 M N 1.275 120.857 119.600 -0.029 0.000 2.134 334 M HA 0.704 5.183 4.480 -0.003 0.000 0.310 334 M C -1.425 174.848 176.300 -0.045 0.000 0.966 334 M CA -0.801 54.478 55.300 -0.034 0.000 0.922 334 M CB 1.838 34.451 32.600 0.022 0.000 1.537 334 M HN 0.229 nan 8.290 nan 0.000 0.424 335 A N 5.115 127.851 122.820 -0.140 0.000 2.274 335 A HA 0.685 5.004 4.320 -0.003 0.000 0.309 335 A C -0.685 176.951 177.584 0.086 0.000 1.226 335 A CA -0.585 51.386 52.037 -0.109 0.000 0.853 335 A CB 0.544 19.256 19.000 -0.481 0.000 1.146 335 A HN 0.860 nan 8.150 nan 0.000 0.518 336 V N 0.778 120.811 119.914 0.199 0.000 2.914 336 V HA 0.907 5.025 4.120 -0.003 0.000 0.314 336 V C 0.144 176.483 176.094 0.409 0.000 1.084 336 V CA -0.100 62.378 62.300 0.298 0.000 0.963 336 V CB 1.303 33.355 31.823 0.382 0.000 1.025 336 V HN 1.102 nan 8.190 nan 0.000 0.432 337 T N 0.096 114.838 114.554 0.314 0.000 2.862 337 T HA 0.407 4.756 4.350 -0.003 0.000 0.276 337 T C 1.008 175.688 174.700 -0.033 0.000 0.974 337 T CA 0.163 62.383 62.100 0.199 0.000 0.966 337 T CB 1.372 70.288 68.868 0.080 0.000 1.072 337 T HN 0.934 nan 8.240 nan 0.000 0.538 338 R N 0.310 120.394 120.500 -0.694 0.000 2.080 338 R HA -0.084 4.255 4.340 -0.003 0.000 0.236 338 R C 2.568 178.689 176.300 -0.297 0.000 1.137 338 R CA 1.997 57.469 56.100 -1.046 0.000 0.943 338 R CB -1.280 28.423 30.300 -0.994 0.000 0.846 338 R HN 0.888 nan 8.270 nan 0.000 0.431 339 G N 0.139 108.841 108.800 -0.164 0.000 2.440 339 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.218 339 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.218 339 G C 1.264 176.193 174.900 0.049 0.000 1.154 339 G CA 0.682 45.758 45.100 -0.041 0.000 0.767 339 G HN 0.432 nan 8.290 nan 0.000 0.552 340 Q N -0.712 119.147 119.800 0.099 0.000 2.030 340 Q HA -0.076 4.263 4.340 -0.003 0.000 0.204 340 Q C 2.522 178.733 176.000 0.351 0.000 0.986 340 Q CA 1.261 57.193 55.803 0.215 0.000 0.843 340 Q CB -0.306 28.578 28.738 0.243 0.000 0.904 340 Q HN 0.412 nan 8.270 nan 0.000 0.420 341 L N 1.150 122.535 121.223 0.269 0.000 2.141 341 L HA -0.150 4.189 4.340 -0.003 0.000 0.209 341 L C 2.202 179.106 176.870 0.056 0.000 1.094 341 L CA 1.763 56.634 54.840 0.053 0.000 0.763 341 L CB -0.365 41.729 42.059 0.058 0.000 0.908 341 L HN 0.046 nan 8.230 nan 0.000 0.437 342 K N -0.698 119.750 120.400 0.080 0.000 1.984 342 K HA -0.167 4.151 4.320 -0.003 0.000 0.209 342 K C 1.838 178.497 176.600 0.097 0.000 1.046 342 K CA 1.708 58.032 56.287 0.063 0.000 0.934 342 K CB -0.083 32.429 32.500 0.019 0.000 0.717 342 K HN 0.328 nan 8.250 nan 0.000 0.438 343 N N 0.211 118.979 118.700 0.113 0.000 2.244 343 N HA -0.085 4.653 4.740 -0.003 0.000 0.183 343 N C 1.678 177.301 175.510 0.189 0.000 1.016 343 N CA 1.291 54.415 53.050 0.124 0.000 0.866 343 N CB -0.552 37.996 38.487 0.101 0.000 0.980 343 N HN 0.406 nan 8.380 nan 0.000 0.430 344 G N -0.845 108.134 108.800 0.298 0.000 2.708 344 G HA2 0.187 4.146 3.960 -0.003 0.000 0.210 344 G HA3 0.187 4.146 3.960 -0.003 0.000 0.210 344 G C 0.986 176.162 174.900 0.461 0.000 1.141 344 G CA 0.998 46.386 45.100 0.479 0.000 0.788 344 G HN 0.534 nan 8.290 nan 0.000 0.531 345 G N -0.700 108.269 108.800 0.282 0.000 2.901 345 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.194 345 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.194 345 G C 1.184 176.197 174.900 0.189 0.000 1.020 345 G CA 0.139 45.402 45.100 0.272 0.000 0.787 345 G HN 0.236 nan 8.290 nan 0.000 0.477 346 L N 1.363 122.658 121.223 0.120 0.000 2.313 346 L HA 0.324 4.663 4.340 -0.003 0.000 0.214 346 L C 2.234 179.151 176.870 0.079 0.000 1.119 346 L CA 1.250 56.146 54.840 0.092 0.000 0.809 346 L CB -0.778 41.304 42.059 0.039 0.000 0.933 346 L HN 0.860 nan 8.230 nan 0.000 0.449 347 G N 0.719 109.564 108.800 0.076 0.000 2.574 347 G HA2 -0.397 3.562 3.960 -0.003 0.000 0.286 347 G HA3 -0.397 3.562 3.960 -0.003 0.000 0.286 347 G C 0.800 175.721 174.900 0.035 0.000 1.212 347 G CA 0.867 45.999 45.100 0.052 0.000 0.979 347 G HN 0.229 nan 8.290 nan 0.000 0.557 348 V N -0.893 119.033 119.914 0.019 0.000 2.867 348 V HA 0.007 4.125 4.120 -0.003 0.000 0.260 348 V C 2.781 178.889 176.094 0.024 0.000 1.099 348 V CA 2.454 64.762 62.300 0.013 0.000 1.122 348 V CB -0.737 31.085 31.823 -0.001 0.000 0.708 348 V HN 1.056 nan 8.190 nan 0.000 0.490 349 V N 0.706 120.640 119.914 0.033 0.000 2.490 349 V HA -0.221 3.897 4.120 -0.003 0.000 0.250 349 V C 2.888 179.011 176.094 0.049 0.000 1.061 349 V CA 2.301 64.623 62.300 0.037 0.000 1.064 349 V CB -0.707 31.150 31.823 0.057 0.000 0.670 349 V HN 0.724 nan 8.190 nan 0.000 0.461 350 S N -0.124 115.618 115.700 0.071 0.000 2.356 350 S HA -0.257 4.211 4.470 -0.003 0.000 0.223 350 S C 1.837 176.566 174.600 0.216 0.000 1.032 350 S CA 1.900 60.190 58.200 0.150 0.000 1.005 350 S CB -0.445 62.830 63.200 0.126 0.000 0.867 350 S HN 0.638 nan 8.310 nan 0.000 0.449 351 D N 1.266 121.725 120.400 0.099 0.000 2.123 351 D HA -0.064 4.574 4.640 -0.003 0.000 0.196 351 D C 2.222 178.564 176.300 0.071 0.000 0.992 351 D CA 1.349 55.391 54.000 0.069 0.000 0.833 351 D CB -0.575 40.234 40.800 0.014 0.000 0.954 351 D HN 0.527 nan 8.370 nan 0.000 0.455 352 A N 0.826 123.669 122.820 0.038 0.000 1.877 352 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 352 A C 2.399 179.968 177.584 -0.024 0.000 1.186 352 A CA 0.908 52.944 52.037 -0.001 0.000 0.620 352 A CB -0.668 18.325 19.000 -0.013 0.000 0.822 352 A HN 0.198 nan 8.150 nan 0.000 0.443 353 I N -2.071 118.490 120.570 -0.016 0.000 2.252 353 I HA -0.223 3.946 4.170 -0.003 0.000 0.245 353 I C 2.266 178.276 176.117 -0.178 0.000 1.102 353 I CA 1.292 62.527 61.300 -0.108 0.000 1.385 353 I CB -0.408 37.511 38.000 -0.135 0.000 1.064 353 I HN 0.274 nan 8.210 nan 0.000 0.414 354 F N 1.346 121.210 119.950 -0.144 0.000 2.146 354 F HA -0.203 4.322 4.527 -0.004 0.000 0.298 354 F C 2.222 177.827 175.800 -0.324 0.000 1.096 354 F CA 1.505 59.368 58.000 -0.230 0.000 1.275 354 F CB -0.406 38.512 39.000 -0.137 0.000 1.008 354 F HN 0.078 nan 8.300 nan 0.000 0.480 355 D N -0.105 120.279 120.400 -0.026 0.000 2.144 355 D HA -0.149 4.490 4.640 -0.003 0.000 0.199 355 D C 2.204 178.418 176.300 -0.143 0.000 0.984 355 D CA 0.846 54.796 54.000 -0.083 0.000 0.834 355 D CB -0.556 40.219 40.800 -0.041 0.000 0.955 355 D HN 0.174 nan 8.370 nan 0.000 0.465 356 L N 0.700 121.830 121.223 -0.157 0.000 2.056 356 L HA 0.056 4.395 4.340 -0.003 0.000 0.207 356 L C 2.135 178.866 176.870 -0.232 0.000 1.078 356 L CA 1.966 56.693 54.840 -0.188 0.000 0.749 356 L CB -0.915 41.034 42.059 -0.183 0.000 0.901 356 L HN 0.046 nan 8.230 nan 0.000 0.433 357 G N -0.483 108.138 108.800 -0.298 0.000 2.446 357 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.217 357 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.217 357 G C 1.547 176.275 174.900 -0.287 0.000 1.168 357 G CA 1.165 46.078 45.100 -0.311 0.000 0.771 357 G HN 0.427 nan 8.290 nan 0.000 0.551 358 M N 0.708 120.019 119.600 -0.483 0.000 2.108 358 M HA -0.087 4.391 4.480 -0.003 0.000 0.261 358 M C 2.812 179.096 176.300 -0.027 0.000 1.066 358 M CA 1.631 56.779 55.300 -0.253 0.000 1.107 358 M CB -0.283 32.177 32.600 -0.233 0.000 1.356 358 M HN 0.333 nan 8.290 nan 0.000 0.406 359 S N 0.476 116.134 115.700 -0.069 0.000 2.402 359 S HA -0.021 4.447 4.470 -0.003 0.000 0.229 359 S C 1.736 176.336 174.600 -0.000 0.000 1.021 359 S CA 0.874 59.069 58.200 -0.008 0.000 0.974 359 S CB -0.161 62.994 63.200 -0.074 0.000 0.800 359 S HN 0.415 nan 8.310 nan 0.000 0.484 360 L N 0.820 121.971 121.223 -0.119 0.000 2.240 360 L HA 0.033 4.371 4.340 -0.003 0.000 0.211 360 L C 2.570 179.542 176.870 0.170 0.000 1.106 360 L CA 0.608 55.353 54.840 -0.158 0.000 0.793 360 L CB -0.551 41.384 42.059 -0.208 0.000 0.927 360 L HN 0.266 nan 8.230 nan 0.000 0.446 361 S N 0.237 116.049 115.700 0.185 0.000 2.400 361 S HA -0.237 4.232 4.470 -0.003 0.000 0.234 361 S C 2.109 176.874 174.600 0.275 0.000 1.049 361 S CA 1.941 60.284 58.200 0.239 0.000 1.039 361 S CB -0.269 63.084 63.200 0.255 0.000 0.856 361 S HN 0.669 nan 8.310 nan 0.000 0.465 362 S N 0.108 116.011 115.700 0.337 0.000 2.501 362 S HA 0.136 4.605 4.470 -0.003 0.000 0.220 362 S C 1.389 176.186 174.600 0.328 0.000 0.997 362 S CA 0.108 58.482 58.200 0.291 0.000 0.919 362 S CB -0.505 62.831 63.200 0.226 0.000 0.778 362 S HN 0.369 nan 8.310 nan 0.000 0.523 363 F N 2.563 122.631 119.950 0.197 0.000 2.293 363 F HA 0.151 4.675 4.527 -0.005 0.000 0.300 363 F C 1.557 177.532 175.800 0.291 0.000 1.086 363 F CA 0.351 58.526 58.000 0.291 0.000 1.375 363 F CB -1.169 37.994 39.000 0.271 0.000 1.045 363 F HN 0.333 nan 8.300 nan 0.000 0.516 364 N N 0.062 119.007 118.700 0.408 0.000 2.741 364 N HA -0.232 4.507 4.740 -0.003 0.000 0.250 364 N C -0.619 175.120 175.510 0.382 0.000 1.115 364 N CA 0.142 53.389 53.050 0.329 0.000 0.724 364 N CB -1.643 37.005 38.487 0.267 0.000 1.090 364 N HN 0.202 nan 8.380 nan 0.000 0.558 365 L N 0.735 122.201 121.223 0.405 0.000 2.601 365 L HA -0.017 4.322 4.340 -0.003 0.000 0.277 365 L C 1.070 178.129 176.870 0.315 0.000 1.219 365 L CA 0.505 55.581 54.840 0.393 0.000 0.915 365 L CB -0.103 42.133 42.059 0.295 0.000 1.160 365 L HN 0.374 nan 8.230 nan 0.000 0.494 366 D N 1.151 121.765 120.400 0.358 0.000 2.466 366 D HA 0.068 4.706 4.640 -0.003 0.000 0.262 366 D C 0.508 176.951 176.300 0.237 0.000 1.177 366 D CA -0.660 53.517 54.000 0.296 0.000 1.035 366 D CB 0.641 41.646 40.800 0.342 0.000 1.105 366 D HN 0.332 nan 8.370 nan 0.000 0.551 367 D N -0.729 119.801 120.400 0.218 0.000 2.182 367 D HA -0.123 4.515 4.640 -0.003 0.000 0.201 367 D C 1.712 178.100 176.300 0.146 0.000 0.986 367 D CA 1.418 55.550 54.000 0.221 0.000 0.847 367 D CB -0.345 40.579 40.800 0.207 0.000 0.942 367 D HN 0.461 nan 8.370 nan 0.000 0.467 368 T N 0.922 115.525 114.554 0.082 0.000 2.812 368 T HA -0.092 4.257 4.350 -0.003 0.000 0.264 368 T C 1.810 176.391 174.700 -0.198 0.000 1.042 368 T CA 0.944 62.969 62.100 -0.124 0.000 1.140 368 T CB -0.049 68.576 68.868 -0.405 0.000 0.870 368 T HN 0.273 nan 8.240 nan 0.000 0.445 369 E N 0.465 120.682 120.200 0.028 0.000 2.106 369 E HA -0.064 4.285 4.350 -0.003 0.000 0.192 369 E C 2.284 178.845 176.600 -0.065 0.000 0.984 369 E CA 0.725 57.209 56.400 0.140 0.000 0.806 369 E CB -0.130 29.908 29.700 0.563 0.000 0.750 369 E HN 0.236 nan 8.360 nan 0.000 0.458 370 V N 1.331 121.195 119.914 -0.083 0.000 2.379 370 V HA -0.228 3.891 4.120 -0.003 0.000 0.245 370 V C 2.329 178.109 176.094 -0.523 0.000 1.044 370 V CA 1.744 63.893 62.300 -0.251 0.000 1.036 370 V CB -0.640 31.046 31.823 -0.228 0.000 0.664 370 V HN 0.314 nan 8.190 nan 0.000 0.453 371 A N -0.219 122.270 122.820 -0.552 0.000 1.908 371 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 371 A C 2.213 179.560 177.584 -0.394 0.000 1.181 371 A CA 1.825 53.560 52.037 -0.503 0.000 0.627 371 A CB -0.540 18.376 19.000 -0.140 0.000 0.818 371 A HN 0.506 nan 8.150 nan 0.000 0.445 372 L N -0.880 120.028 121.223 -0.526 0.000 2.093 372 L HA -0.123 4.216 4.340 -0.003 0.000 0.208 372 L C 2.517 179.008 176.870 -0.631 0.000 1.085 372 L CA 0.741 55.146 54.840 -0.725 0.000 0.755 372 L CB -0.446 40.809 42.059 -1.340 0.000 0.904 372 L HN 0.374 nan 8.230 nan 0.000 0.435 373 L N -0.761 120.162 121.223 -0.500 0.000 2.046 373 L HA -0.238 4.100 4.340 -0.003 0.000 0.208 373 L C 2.687 179.431 176.870 -0.211 0.000 1.077 373 L CA 1.315 56.056 54.840 -0.165 0.000 0.747 373 L CB -0.443 41.569 42.059 -0.078 0.000 0.896 373 L HN 0.324 nan 8.230 nan 0.000 0.432 374 Q N -0.446 119.160 119.800 -0.323 0.000 2.124 374 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 374 Q C 2.418 178.326 176.000 -0.153 0.000 0.977 374 Q CA 1.613 57.229 55.803 -0.312 0.000 0.850 374 Q CB -0.249 28.093 28.738 -0.660 0.000 0.901 374 Q HN 0.575 nan 8.270 nan 0.000 0.429 375 A N 0.258 122.930 122.820 -0.246 0.000 1.898 375 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 375 A C 2.324 179.690 177.584 -0.362 0.000 1.181 375 A CA 1.228 52.950 52.037 -0.525 0.000 0.620 375 A CB -0.660 17.485 19.000 -1.425 0.000 0.819 375 A HN 0.209 nan 8.150 nan 0.000 0.442 376 V N 0.138 119.923 119.914 -0.215 0.000 2.332 376 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 376 V C 2.555 178.658 176.094 0.014 0.000 1.055 376 V CA 2.057 64.359 62.300 0.004 0.000 1.038 376 V CB -0.784 31.099 31.823 0.100 0.000 0.651 376 V HN 0.562 nan 8.190 nan 0.000 0.450 377 L N -0.980 120.225 121.223 -0.031 0.000 2.093 377 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 377 L C 2.395 179.271 176.870 0.010 0.000 1.085 377 L CA 1.036 55.865 54.840 -0.017 0.000 0.755 377 L CB -0.562 41.464 42.059 -0.055 0.000 0.904 377 L HN 0.327 nan 8.230 nan 0.000 0.435 378 L N -0.409 120.815 121.223 0.002 0.000 2.017 378 L HA -0.120 4.219 4.340 -0.003 0.000 0.208 378 L C 1.649 178.592 176.870 0.122 0.000 1.073 378 L CA 1.729 56.596 54.840 0.043 0.000 0.745 378 L CB -0.274 41.786 42.059 0.003 0.000 0.894 378 L HN 0.162 nan 8.230 nan 0.000 0.432 379 M N 0.737 120.420 119.600 0.138 0.000 3.709 379 M HA 0.183 4.661 4.480 -0.003 0.000 0.202 379 M C 0.064 176.463 176.300 0.164 0.000 1.360 379 M CA 0.273 55.705 55.300 0.220 0.000 1.600 379 M CB -1.195 31.614 32.600 0.348 0.000 1.061 379 M HN 0.104 nan 8.290 nan 0.000 0.575 380 S N 0.702 116.474 115.700 0.120 0.000 2.404 380 S HA 0.177 4.645 4.470 -0.003 0.000 0.309 380 S C 1.267 175.911 174.600 0.074 0.000 1.076 380 S CA -0.522 57.729 58.200 0.085 0.000 1.095 380 S CB 0.767 64.004 63.200 0.061 0.000 0.972 380 S HN 0.654 nan 8.310 nan 0.000 0.484 381 S N 1.490 117.229 115.700 0.064 0.000 2.555 381 S HA -0.111 4.357 4.470 -0.003 0.000 0.230 381 S C 1.098 175.716 174.600 0.030 0.000 0.978 381 S CA 0.549 58.774 58.200 0.043 0.000 0.934 381 S CB -0.253 62.964 63.200 0.028 0.000 0.766 381 S HN 0.780 nan 8.310 nan 0.000 0.533 382 D N 0.615 121.034 120.400 0.031 0.000 2.340 382 D HA -0.016 4.623 4.640 -0.003 0.000 0.220 382 D C 0.344 176.658 176.300 0.024 0.000 1.039 382 D CA -0.180 53.834 54.000 0.023 0.000 0.866 382 D CB -0.293 40.518 40.800 0.019 0.000 0.913 382 D HN 0.135 nan 8.370 nan 0.000 0.523 383 R N 1.680 122.198 120.500 0.031 0.000 2.570 383 R HA 0.219 4.557 4.340 -0.003 0.000 0.277 383 R C -2.262 174.052 176.300 0.024 0.000 1.039 383 R CA -1.539 54.579 56.100 0.031 0.000 1.065 383 R CB -0.796 29.528 30.300 0.041 0.000 0.964 383 R HN 0.107 nan 8.270 nan 0.000 0.428 384 P HA 0.067 nan 4.420 nan 0.000 0.267 384 P C 0.661 177.969 177.300 0.013 0.000 1.205 384 P CA 0.714 63.824 63.100 0.016 0.000 0.765 384 P CB 0.620 32.330 31.700 0.016 0.000 0.828 385 G N 2.061 110.867 108.800 0.009 0.000 2.175 385 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.244 385 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.244 385 G C 0.070 174.971 174.900 0.002 0.000 0.982 385 G CA -0.497 44.606 45.100 0.005 0.000 0.641 385 G HN 0.448 nan 8.290 nan 0.000 0.527 386 L N 0.346 121.572 121.223 0.005 0.000 2.483 386 L HA 0.432 4.771 4.340 -0.003 0.000 0.276 386 L C 1.872 178.737 176.870 -0.007 0.000 1.213 386 L CA 0.417 55.258 54.840 0.001 0.000 0.843 386 L CB 0.923 42.987 42.059 0.008 0.000 1.107 386 L HN 0.278 nan 8.230 nan 0.000 0.487 387 A N 1.625 124.436 122.820 -0.015 0.000 1.909 387 A HA 0.007 4.325 4.320 -0.003 0.000 0.209 387 A C 1.171 178.739 177.584 -0.026 0.000 1.247 387 A CA 0.306 52.331 52.037 -0.020 0.000 0.660 387 A CB -0.243 18.743 19.000 -0.024 0.000 0.910 387 A HN 0.761 nan 8.150 nan 0.000 0.465 388 C N 1.433 120.713 119.300 -0.032 0.000 2.874 388 C HA 0.362 4.821 4.460 -0.003 0.000 0.523 388 C C 1.954 176.914 174.990 -0.050 0.000 1.234 388 C CA -0.662 58.327 59.018 -0.047 0.000 1.485 388 C CB -1.894 25.813 27.740 -0.055 0.000 1.916 388 C HN 0.391 nan 8.230 nan 0.000 0.630 389 V N 1.344 121.236 119.914 -0.036 0.000 2.282 389 V HA -0.270 3.848 4.120 -0.003 0.000 0.249 389 V C 2.634 178.697 176.094 -0.051 0.000 1.057 389 V CA 2.398 64.680 62.300 -0.029 0.000 1.032 389 V CB -0.505 31.307 31.823 -0.019 0.000 0.645 389 V HN 0.785 nan 8.190 nan 0.000 0.447 390 E N 0.200 120.360 120.200 -0.066 0.000 2.038 390 E HA -0.293 4.055 4.350 -0.003 0.000 0.195 390 E C 2.488 178.994 176.600 -0.156 0.000 1.000 390 E CA 1.716 58.064 56.400 -0.087 0.000 0.803 390 E CB -0.170 29.483 29.700 -0.078 0.000 0.750 390 E HN 0.463 nan 8.360 nan 0.000 0.448 391 R N 0.266 120.639 120.500 -0.211 0.000 2.091 391 R HA -0.146 4.193 4.340 -0.003 0.000 0.238 391 R C 2.466 178.417 176.300 -0.583 0.000 1.136 391 R CA 1.693 57.538 56.100 -0.426 0.000 0.959 391 R CB -0.270 29.823 30.300 -0.345 0.000 0.856 391 R HN 0.280 nan 8.270 nan 0.000 0.437 392 I N 0.239 120.666 120.570 -0.239 0.000 2.315 392 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 392 I C 2.393 178.523 176.117 0.021 0.000 1.117 392 I CA 1.335 62.619 61.300 -0.026 0.000 1.404 392 I CB -0.260 37.777 38.000 0.062 0.000 1.071 392 I HN 0.348 nan 8.210 nan 0.000 0.419 393 E N 1.288 121.471 120.200 -0.029 0.000 2.072 393 E HA -0.249 4.099 4.350 -0.003 0.000 0.191 393 E C 2.495 179.097 176.600 0.004 0.000 0.985 393 E CA 1.738 58.145 56.400 0.012 0.000 0.801 393 E CB 0.021 29.718 29.700 -0.006 0.000 0.750 393 E HN 0.408 nan 8.360 nan 0.000 0.452 394 K N 0.160 120.503 120.400 -0.094 0.000 2.097 394 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 394 K C 1.841 178.441 176.600 0.001 0.000 1.049 394 K CA 1.694 57.925 56.287 -0.093 0.000 0.933 394 K CB -1.147 31.236 32.500 -0.196 0.000 0.717 394 K HN 0.209 nan 8.250 nan 0.000 0.442 395 Y N 0.799 121.098 120.300 -0.001 0.000 2.200 395 Y HA -0.125 4.423 4.550 -0.003 0.000 0.290 395 Y C 2.740 178.672 175.900 0.053 0.000 1.137 395 Y CA 1.033 59.110 58.100 -0.039 0.000 1.163 395 Y CB -0.770 37.727 38.460 0.063 0.000 0.988 395 Y HN 0.473 nan 8.280 nan 0.000 0.518 396 Q N 0.222 120.228 119.800 0.343 0.000 2.084 396 Q HA -0.193 4.145 4.340 -0.003 0.000 0.202 396 Q C 1.521 177.677 176.000 0.260 0.000 0.978 396 Q CA 1.748 57.766 55.803 0.360 0.000 0.844 396 Q CB -0.031 28.852 28.738 0.242 0.000 0.898 396 Q HN 0.402 nan 8.270 nan 0.000 0.426 397 D N -0.341 120.149 120.400 0.150 0.000 2.123 397 D HA -0.115 4.523 4.640 -0.003 0.000 0.196 397 D C 1.996 178.336 176.300 0.067 0.000 0.992 397 D CA 1.244 55.306 54.000 0.102 0.000 0.833 397 D CB -0.134 40.698 40.800 0.053 0.000 0.954 397 D HN 0.147 nan 8.370 nan 0.000 0.455 398 S N -0.067 115.638 115.700 0.009 0.000 2.368 398 S HA -0.092 4.376 4.470 -0.003 0.000 0.225 398 S C 1.880 176.427 174.600 -0.089 0.000 1.030 398 S CA 0.625 58.769 58.200 -0.095 0.000 0.999 398 S CB -0.336 62.744 63.200 -0.201 0.000 0.844 398 S HN 0.263 nan 8.310 nan 0.000 0.459 399 F N 1.388 121.379 119.950 0.068 0.000 2.113 399 F HA -0.018 4.507 4.527 -0.003 0.000 0.297 399 F C 2.112 177.991 175.800 0.131 0.000 1.103 399 F CA 0.707 58.744 58.000 0.062 0.000 1.248 399 F CB -0.382 38.658 39.000 0.067 0.000 0.999 399 F HN 0.101 nan 8.300 nan 0.000 0.475 400 L N -0.527 120.923 121.223 0.378 0.000 2.012 400 L HA -0.262 4.077 4.340 -0.003 0.000 0.210 400 L C 2.408 179.383 176.870 0.175 0.000 1.073 400 L CA 0.830 55.910 54.840 0.400 0.000 0.748 400 L CB -0.649 41.615 42.059 0.341 0.000 0.891 400 L HN 0.196 nan 8.230 nan 0.000 0.431 401 L N -0.019 121.207 121.223 0.005 0.000 2.017 401 L HA -0.137 4.202 4.340 -0.003 0.000 0.208 401 L C 2.633 179.239 176.870 -0.441 0.000 1.073 401 L CA 2.070 56.744 54.840 -0.278 0.000 0.745 401 L CB -0.817 41.099 42.059 -0.238 0.000 0.894 401 L HN 0.159 nan 8.230 nan 0.000 0.432 402 A N -1.147 121.569 122.820 -0.174 0.000 1.933 402 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 402 A C 2.256 179.863 177.584 0.040 0.000 1.175 402 A CA 1.655 53.631 52.037 -0.102 0.000 0.628 402 A CB -1.014 17.971 19.000 -0.025 0.000 0.814 402 A HN 0.493 nan 8.150 nan 0.000 0.444 403 F N 0.802 120.708 119.950 -0.073 0.000 2.075 403 F HA -0.115 4.412 4.527 0.001 0.000 0.297 403 F C 2.190 177.846 175.800 -0.240 0.000 1.113 403 F CA 1.749 59.748 58.000 -0.001 0.000 1.218 403 F CB -0.925 38.188 39.000 0.188 0.000 0.984 403 F HN 0.500 nan 8.300 nan 0.000 0.472 404 E N -0.871 118.950 120.200 -0.632 0.000 2.085 404 E HA -0.262 4.086 4.350 -0.003 0.000 0.194 404 E C 2.182 178.582 176.600 -0.334 0.000 0.994 404 E CA 1.701 57.428 56.400 -1.120 0.000 0.801 404 E CB -0.350 28.609 29.700 -1.235 0.000 0.743 404 E HN 0.630 nan 8.360 nan 0.000 0.453 405 H N -1.906 117.034 119.070 -0.217 0.000 2.423 405 H HA -0.130 4.424 4.556 -0.003 0.000 0.297 405 H C 1.827 177.138 175.328 -0.029 0.000 1.075 405 H CA 0.977 56.949 56.048 -0.126 0.000 1.342 405 H CB 0.003 29.674 29.762 -0.151 0.000 1.395 405 H HN 0.255 nan 8.280 nan 0.000 0.530 406 Y N 1.296 121.630 120.300 0.056 0.000 2.242 406 Y HA -0.197 4.351 4.550 -0.003 0.000 0.291 406 Y C 2.146 178.231 175.900 0.308 0.000 1.137 406 Y CA 0.743 58.925 58.100 0.137 0.000 1.181 406 Y CB -0.145 38.428 38.460 0.190 0.000 0.989 406 Y HN 0.104 nan 8.280 nan 0.000 0.527 407 I N 0.612 121.350 120.570 0.281 0.000 2.179 407 I HA -0.328 3.841 4.170 -0.003 0.000 0.242 407 I C 1.857 178.059 176.117 0.143 0.000 1.088 407 I CA 1.370 62.836 61.300 0.276 0.000 1.357 407 I CB -1.421 36.714 38.000 0.225 0.000 1.051 407 I HN 0.341 nan 8.210 nan 0.000 0.409 408 N N 0.592 119.338 118.700 0.077 0.000 2.104 408 N HA -0.262 4.477 4.740 -0.003 0.000 0.190 408 N C 1.951 177.473 175.510 0.020 0.000 1.024 408 N CA 1.386 54.460 53.050 0.041 0.000 0.853 408 N CB -0.861 37.639 38.487 0.022 0.000 1.008 408 N HN 0.449 nan 8.380 nan 0.000 0.424 409 Y N 2.225 122.476 120.300 -0.082 0.000 2.165 409 Y HA -0.108 4.441 4.550 -0.003 0.000 0.286 409 Y C 2.215 178.027 175.900 -0.146 0.000 1.155 409 Y CA 1.518 59.564 58.100 -0.090 0.000 1.164 409 Y CB -0.102 38.306 38.460 -0.087 0.000 0.978 409 Y HN -0.096 nan 8.280 nan 0.000 0.513 410 R N 0.718 120.969 120.500 -0.416 0.000 2.120 410 R HA -0.123 4.215 4.340 -0.003 0.000 0.234 410 R C 0.352 176.373 176.300 -0.465 0.000 1.123 410 R CA 1.204 56.984 56.100 -0.533 0.000 0.975 410 R CB -0.434 29.654 30.300 -0.352 0.000 0.866 410 R HN 0.211 nan 8.270 nan 0.000 0.446 411 K N 0.806 121.040 120.400 -0.276 0.000 3.393 411 K HA -0.142 4.177 4.320 -0.003 0.000 0.272 411 K C -0.770 175.680 176.600 -0.249 0.000 1.004 411 K CA 0.407 56.571 56.287 -0.206 0.000 0.764 411 K CB -1.780 30.602 32.500 -0.197 0.000 1.373 411 K HN 0.378 nan 8.250 nan 0.000 0.458 412 H N 0.510 119.413 119.070 -0.278 0.000 2.815 412 H HA -0.024 4.531 4.556 -0.002 0.000 0.350 412 H C 0.402 175.564 175.328 -0.276 0.000 1.080 412 H CA 0.277 56.076 56.048 -0.415 0.000 1.433 412 H CB 0.568 29.717 29.762 -1.022 0.000 1.432 412 H HN 0.258 nan 8.280 nan 0.000 0.592 413 H N 2.705 121.676 119.070 -0.165 0.000 2.923 413 H HA 0.368 4.924 4.556 -0.000 0.000 0.251 413 H C -1.015 174.245 175.328 -0.114 0.000 1.741 413 H CA -0.185 55.791 56.048 -0.120 0.000 1.387 413 H CB -0.557 29.146 29.762 -0.098 0.000 1.740 413 H HN 0.252 nan 8.280 nan 0.000 0.544 414 V N 4.081 123.785 119.914 -0.351 0.000 2.915 414 V HA 0.211 4.329 4.120 -0.003 0.000 0.282 414 V C -0.557 175.424 176.094 -0.188 0.000 1.445 414 V CA -0.173 61.969 62.300 -0.263 0.000 0.953 414 V CB 1.915 33.650 31.823 -0.146 0.000 1.140 414 V HN 0.802 nan 8.190 nan 0.000 0.440 415 T N 3.165 117.573 114.554 -0.243 0.000 2.907 415 T HA 0.490 4.838 4.350 -0.003 0.000 0.298 415 T C 0.278 174.835 174.700 -0.238 0.000 1.017 415 T CA 0.487 62.381 62.100 -0.343 0.000 1.118 415 T CB 0.398 68.936 68.868 -0.550 0.000 0.948 415 T HN 1.331 nan 8.240 nan 0.000 0.531 416 H N -0.239 118.871 119.070 0.066 0.000 2.770 416 H HA -0.170 4.386 4.556 -0.000 0.000 0.309 416 H C 0.322 175.719 175.328 0.115 0.000 1.206 416 H CA 0.609 56.708 56.048 0.085 0.000 1.147 416 H CB -2.342 27.441 29.762 0.036 0.000 1.422 416 H HN 0.734 nan 8.280 nan 0.000 0.420 417 F N -0.454 119.538 119.950 0.071 0.000 2.102 417 F HA -0.148 4.376 4.527 -0.004 0.000 0.298 417 F C 2.425 178.286 175.800 0.101 0.000 1.105 417 F CA 2.122 60.126 58.000 0.006 0.000 1.239 417 F CB -0.253 38.721 39.000 -0.043 0.000 0.991 417 F HN 0.498 nan 8.300 nan 0.000 0.474 418 W N 2.114 123.404 121.300 -0.016 0.000 2.333 418 W HA -0.195 4.463 4.660 -0.003 0.000 0.316 418 W C -0.870 175.551 176.519 -0.163 0.000 1.215 418 W CA 1.485 58.737 57.345 -0.154 0.000 1.278 418 W CB -1.643 27.786 29.460 -0.051 0.000 1.154 418 W HN 0.006 nan 8.180 nan 0.000 0.486 419 P HA -0.184 nan 4.420 nan 0.000 0.216 419 P C 1.207 178.351 177.300 -0.259 0.000 1.150 419 P CA 2.500 65.451 63.100 -0.249 0.000 0.837 419 P CB -0.287 31.366 31.700 -0.080 0.000 0.786 420 K N -0.958 119.343 120.400 -0.165 0.000 2.155 420 K HA -0.030 4.289 4.320 -0.003 0.000 0.203 420 K C 2.076 178.571 176.600 -0.175 0.000 1.052 420 K CA 0.833 57.058 56.287 -0.104 0.000 0.948 420 K CB -0.596 31.904 32.500 0.001 0.000 0.728 420 K HN 0.151 nan 8.250 nan 0.000 0.448 421 L N 0.953 121.948 121.223 -0.381 0.000 2.056 421 L HA -0.171 4.168 4.340 -0.003 0.000 0.207 421 L C 2.130 178.724 176.870 -0.460 0.000 1.078 421 L CA 1.100 55.673 54.840 -0.445 0.000 0.749 421 L CB -0.236 41.451 42.059 -0.621 0.000 0.901 421 L HN 0.214 nan 8.230 nan 0.000 0.433 422 L N -1.069 119.781 121.223 -0.622 0.000 2.187 422 L HA -0.265 4.074 4.340 -0.003 0.000 0.213 422 L C 2.545 179.229 176.870 -0.311 0.000 1.100 422 L CA 1.139 55.662 54.840 -0.529 0.000 0.765 422 L CB -0.388 41.295 42.059 -0.627 0.000 0.904 422 L HN 0.372 nan 8.230 nan 0.000 0.437 423 M N -0.932 118.513 119.600 -0.258 0.000 2.319 423 M HA -0.119 4.359 4.480 -0.003 0.000 0.265 423 M C 2.070 178.265 176.300 -0.176 0.000 1.068 423 M CA 1.183 56.376 55.300 -0.177 0.000 1.118 423 M CB -0.166 32.357 32.600 -0.128 0.000 1.395 423 M HN 0.080 nan 8.290 nan 0.000 0.435 424 K N 0.190 120.458 120.400 -0.221 0.000 2.148 424 K HA -0.009 4.310 4.320 -0.003 0.000 0.204 424 K C 1.959 178.448 176.600 -0.186 0.000 1.050 424 K CA 0.997 57.144 56.287 -0.234 0.000 0.942 424 K CB -0.763 31.537 32.500 -0.334 0.000 0.724 424 K HN 0.227 nan 8.250 nan 0.000 0.446 425 V N 1.370 121.178 119.914 -0.177 0.000 2.343 425 V HA -0.214 3.904 4.120 -0.003 0.000 0.247 425 V C 2.188 178.216 176.094 -0.111 0.000 1.051 425 V CA 2.054 64.276 62.300 -0.131 0.000 1.036 425 V CB -0.738 31.011 31.823 -0.123 0.000 0.654 425 V HN 0.328 nan 8.190 nan 0.000 0.451 426 T N -0.407 114.076 114.554 -0.118 0.000 2.746 426 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 426 T C 1.651 176.300 174.700 -0.084 0.000 1.039 426 T CA 1.641 63.686 62.100 -0.092 0.000 1.142 426 T CB -0.379 68.433 68.868 -0.093 0.000 0.866 426 T HN 0.485 nan 8.240 nan 0.000 0.444 427 D N 1.130 121.469 120.400 -0.101 0.000 2.123 427 D HA -0.025 4.614 4.640 -0.003 0.000 0.196 427 D C 2.073 178.321 176.300 -0.087 0.000 0.992 427 D CA 0.797 54.741 54.000 -0.093 0.000 0.833 427 D CB -0.341 40.389 40.800 -0.116 0.000 0.954 427 D HN 0.330 nan 8.370 nan 0.000 0.455 428 L N 0.518 121.682 121.223 -0.099 0.000 2.141 428 L HA -0.079 4.260 4.340 -0.003 0.000 0.209 428 L C 2.501 179.333 176.870 -0.063 0.000 1.094 428 L CA 0.686 55.471 54.840 -0.091 0.000 0.763 428 L CB -0.096 41.898 42.059 -0.108 0.000 0.908 428 L HN -0.081 nan 8.230 nan 0.000 0.437 429 R N -0.475 119.992 120.500 -0.055 0.000 2.092 429 R HA -0.062 4.276 4.340 -0.003 0.000 0.231 429 R C 2.129 178.416 176.300 -0.022 0.000 1.119 429 R CA 1.110 57.190 56.100 -0.032 0.000 0.970 429 R CB -0.447 29.834 30.300 -0.031 0.000 0.864 429 R HN 0.328 nan 8.270 nan 0.000 0.440 430 M N 0.385 119.967 119.600 -0.031 0.000 2.132 430 M HA -0.057 4.422 4.480 -0.003 0.000 0.263 430 M C 2.418 178.711 176.300 -0.012 0.000 1.065 430 M CA 1.273 56.560 55.300 -0.021 0.000 1.122 430 M CB -0.793 31.789 32.600 -0.030 0.000 1.365 430 M HN 0.048 nan 8.290 nan 0.000 0.411 431 I N -0.150 120.406 120.570 -0.023 0.000 2.179 431 I HA -0.198 3.970 4.170 -0.003 0.000 0.242 431 I C 2.604 178.731 176.117 0.017 0.000 1.088 431 I CA 1.357 62.650 61.300 -0.012 0.000 1.357 431 I CB -1.010 36.963 38.000 -0.045 0.000 1.051 431 I HN 0.320 nan 8.210 nan 0.000 0.409 432 G N 0.666 109.468 108.800 0.003 0.000 2.491 432 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.218 432 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.218 432 G C 1.841 176.786 174.900 0.075 0.000 1.180 432 G CA 1.017 46.136 45.100 0.031 0.000 0.774 432 G HN 0.503 nan 8.290 nan 0.000 0.562 433 A N -0.415 122.433 122.820 0.047 0.000 1.898 433 A HA -0.089 4.230 4.320 -0.003 0.000 0.216 433 A C 2.572 180.182 177.584 0.042 0.000 1.181 433 A CA 1.833 53.897 52.037 0.045 0.000 0.620 433 A CB -1.168 17.847 19.000 0.024 0.000 0.819 433 A HN 0.558 nan 8.150 nan 0.000 0.442 434 C N -0.819 118.502 119.300 0.036 0.000 2.419 434 C HA -0.116 4.343 4.460 -0.003 0.000 0.281 434 C C 2.597 177.606 174.990 0.032 0.000 1.336 434 C CA 1.281 60.314 59.018 0.026 0.000 1.770 434 C CB -1.508 26.243 27.740 0.018 0.000 1.929 434 C HN 0.747 nan 8.230 nan 0.000 0.509 435 H N 0.552 119.606 119.070 -0.028 0.000 2.395 435 H HA -0.036 4.518 4.556 -0.003 0.000 0.299 435 H C 2.252 177.559 175.328 -0.034 0.000 1.070 435 H CA 1.724 57.740 56.048 -0.053 0.000 1.356 435 H CB -0.249 29.433 29.762 -0.133 0.000 1.401 435 H HN 0.504 nan 8.280 nan 0.000 0.524 436 A N 0.361 123.145 122.820 -0.059 0.000 1.908 436 A HA -0.204 4.115 4.320 -0.003 0.000 0.218 436 A C 2.805 180.381 177.584 -0.014 0.000 1.181 436 A CA 2.065 54.080 52.037 -0.037 0.000 0.627 436 A CB -1.010 18.022 19.000 0.054 0.000 0.818 436 A HN 0.534 nan 8.150 nan 0.000 0.445 437 S N -0.950 114.741 115.700 -0.017 0.000 2.368 437 S HA -0.177 4.291 4.470 -0.003 0.000 0.224 437 S C 2.200 176.799 174.600 -0.003 0.000 1.029 437 S CA 1.586 59.786 58.200 0.001 0.000 0.988 437 S CB -0.315 62.881 63.200 -0.006 0.000 0.838 437 S HN 0.494 nan 8.310 nan 0.000 0.462 438 R N 0.168 120.640 120.500 -0.046 0.000 2.148 438 R HA 0.072 4.410 4.340 -0.003 0.000 0.227 438 R C 1.805 178.107 176.300 0.003 0.000 1.103 438 R CA 1.300 57.393 56.100 -0.011 0.000 0.983 438 R CB -1.187 29.098 30.300 -0.026 0.000 0.874 438 R HN 0.556 nan 8.270 nan 0.000 0.451 439 F N 0.292 120.073 119.950 -0.282 0.000 2.102 439 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 439 F C 1.536 177.316 175.800 -0.035 0.000 1.105 439 F CA 1.482 59.354 58.000 -0.212 0.000 1.239 439 F CB -0.262 38.517 39.000 -0.368 0.000 0.991 439 F HN -0.006 nan 8.300 nan 0.000 0.474 440 L N -0.581 120.626 121.223 -0.026 0.000 2.079 440 L HA -0.263 4.075 4.340 -0.003 0.000 0.210 440 L C 2.495 179.317 176.870 -0.080 0.000 1.081 440 L CA 1.749 56.539 54.840 -0.084 0.000 0.752 440 L CB -1.058 41.012 42.059 0.019 0.000 0.896 440 L HN 0.233 nan 8.230 nan 0.000 0.433 441 H N -0.050 118.956 119.070 -0.108 0.000 2.389 441 H HA -0.105 4.449 4.556 -0.002 0.000 0.299 441 H C 2.266 177.535 175.328 -0.098 0.000 1.081 441 H CA 1.568 57.564 56.048 -0.087 0.000 1.345 441 H CB 0.035 29.765 29.762 -0.054 0.000 1.393 441 H HN 0.137 nan 8.280 nan 0.000 0.520 442 M N 0.068 119.579 119.600 -0.149 0.000 2.117 442 M HA -0.171 4.307 4.480 -0.003 0.000 0.262 442 M C 2.126 178.388 176.300 -0.065 0.000 1.065 442 M CA 1.727 56.941 55.300 -0.143 0.000 1.114 442 M CB -0.094 32.566 32.600 0.100 0.000 1.361 442 M HN 0.198 nan 8.290 nan 0.000 0.408 443 K N -0.324 119.937 120.400 -0.232 0.000 2.147 443 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 443 K C 1.789 178.217 176.600 -0.287 0.000 1.049 443 K CA 1.090 57.109 56.287 -0.447 0.000 0.936 443 K CB -0.154 31.980 32.500 -0.609 0.000 0.722 443 K HN 0.208 nan 8.250 nan 0.000 0.446 444 V N 1.217 120.982 119.914 -0.248 0.000 2.535 444 V HA -0.108 4.010 4.120 -0.003 0.000 0.246 444 V C 1.895 177.854 176.094 -0.225 0.000 1.045 444 V CA 1.420 63.598 62.300 -0.203 0.000 1.058 444 V CB -0.118 31.616 31.823 -0.147 0.000 0.689 444 V HN 0.217 nan 8.190 nan 0.000 0.461 445 E N -0.771 119.223 120.200 -0.343 0.000 2.318 445 E HA 0.048 4.396 4.350 -0.003 0.000 0.193 445 E C 0.500 176.961 176.600 -0.232 0.000 0.998 445 E CA 0.276 56.487 56.400 -0.315 0.000 0.859 445 E CB 0.136 29.555 29.700 -0.467 0.000 0.812 445 E HN 0.529 nan 8.360 nan 0.000 0.492 446 C N 2.389 121.571 119.300 -0.197 0.000 2.493 446 C HA 0.451 4.909 4.460 -0.003 0.000 0.326 446 C C -2.255 172.796 174.990 0.100 0.000 1.200 446 C CA -1.747 57.192 59.018 -0.132 0.000 1.739 446 C CB 1.724 29.171 27.740 -0.487 0.000 2.300 446 C HN 0.131 nan 8.230 nan 0.000 0.500 447 P HA 0.199 nan 4.420 nan 0.000 0.271 447 P C 0.697 178.169 177.300 0.286 0.000 1.216 447 P CA 0.516 63.697 63.100 0.136 0.000 0.771 447 P CB 0.520 32.279 31.700 0.098 0.000 0.864 448 T N 1.611 116.259 114.554 0.156 0.000 2.869 448 T HA -0.218 4.130 4.350 -0.003 0.000 0.270 448 T C 1.391 176.270 174.700 0.299 0.000 1.082 448 T CA 1.826 64.015 62.100 0.150 0.000 1.123 448 T CB -0.609 68.267 68.868 0.013 0.000 0.856 448 T HN 0.355 nan 8.240 nan 0.000 0.499 449 E N 0.516 120.859 120.200 0.239 0.000 2.274 449 E HA 0.139 4.488 4.350 -0.003 0.000 0.194 449 E C 1.729 178.474 176.600 0.242 0.000 0.996 449 E CA 0.271 56.793 56.400 0.203 0.000 0.840 449 E CB -0.098 29.678 29.700 0.126 0.000 0.772 449 E HN 0.633 nan 8.360 nan 0.000 0.491 450 L N -0.040 121.381 121.223 0.330 0.000 2.591 450 L HA 0.153 4.492 4.340 -0.003 0.000 0.228 450 L C -0.208 176.771 176.870 0.182 0.000 1.133 450 L CA -0.196 54.785 54.840 0.235 0.000 0.880 450 L CB 0.047 42.287 42.059 0.301 0.000 1.033 450 L HN 0.035 nan 8.230 nan 0.000 0.450 451 F N 0.976 121.107 119.950 0.302 0.000 2.334 451 F HA 0.389 4.914 4.527 -0.003 0.000 0.367 451 F C -1.959 174.025 175.800 0.306 0.000 1.115 451 F CA -2.794 55.455 58.000 0.415 0.000 1.116 451 F CB 0.308 39.562 39.000 0.424 0.000 1.230 451 F HN -0.225 nan 8.300 nan 0.000 0.484 452 P HA 0.070 nan 4.420 nan 0.000 0.271 452 P C -1.765 175.724 177.300 0.316 0.000 1.218 452 P CA -1.069 62.190 63.100 0.265 0.000 0.780 452 P CB 0.447 32.241 31.700 0.158 0.000 0.901 453 P HA -0.188 nan 4.420 nan 0.000 0.216 453 P C 1.371 178.772 177.300 0.168 0.000 1.150 453 P CA 1.113 64.317 63.100 0.174 0.000 0.843 453 P CB 0.019 31.786 31.700 0.112 0.000 0.787 454 L N -1.075 120.243 121.223 0.158 0.000 2.046 454 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 454 L C 2.478 179.457 176.870 0.181 0.000 1.077 454 L CA 1.633 56.545 54.840 0.121 0.000 0.747 454 L CB -1.706 40.407 42.059 0.091 0.000 0.896 454 L HN -0.207 nan 8.230 nan 0.000 0.432 455 F N -0.178 119.846 119.950 0.124 0.000 2.126 455 F HA -0.242 4.283 4.527 -0.003 0.000 0.299 455 F C 2.080 178.069 175.800 0.314 0.000 1.096 455 F CA 1.849 59.998 58.000 0.249 0.000 1.255 455 F CB -0.511 38.695 39.000 0.343 0.000 0.997 455 F HN 0.084 nan 8.300 nan 0.000 0.479 456 L N -0.276 121.143 121.223 0.326 0.000 2.027 456 L HA -0.179 4.160 4.340 -0.003 0.000 0.206 456 L C 2.518 179.419 176.870 0.052 0.000 1.074 456 L CA 1.778 56.757 54.840 0.232 0.000 0.745 456 L CB -0.890 41.319 42.059 0.250 0.000 0.898 456 L HN 0.159 nan 8.230 nan 0.000 0.433 457 E N 0.220 120.439 120.200 0.031 0.000 2.085 457 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 457 E C 2.165 178.678 176.600 -0.145 0.000 0.994 457 E CA 1.537 57.917 56.400 -0.033 0.000 0.801 457 E CB 0.148 29.841 29.700 -0.012 0.000 0.743 457 E HN 0.264 nan 8.360 nan 0.000 0.453 458 V N -0.112 119.631 119.914 -0.285 0.000 2.548 458 V HA -0.153 3.965 4.120 -0.003 0.000 0.249 458 V C 1.345 177.009 176.094 -0.716 0.000 1.055 458 V CA 1.429 63.396 62.300 -0.556 0.000 1.065 458 V CB -0.303 31.019 31.823 -0.834 0.000 0.681 458 V HN 0.281 nan 8.190 nan 0.000 0.462 459 F N -0.911 118.810 119.950 -0.382 0.000 2.654 459 F HA 0.282 4.807 4.527 -0.003 0.000 0.303 459 F C 1.871 177.335 175.800 -0.561 0.000 1.099 459 F CA -0.144 57.471 58.000 -0.643 0.000 1.270 459 F CB 0.206 38.416 39.000 -1.317 0.000 1.024 459 F HN 0.039 nan 8.300 nan 0.000 0.548 460 E N 1.723 121.846 120.200 -0.128 0.000 2.023 460 E HA -0.003 4.346 4.350 -0.003 0.000 0.196 460 E C 0.888 177.524 176.600 0.059 0.000 1.003 460 E CA 2.016 58.449 56.400 0.054 0.000 0.809 460 E CB -0.040 29.685 29.700 0.041 0.000 0.755 460 E HN 0.488 nan 8.360 nan 0.000 0.449 461 D N 0.000 120.411 120.400 0.018 0.000 6.856 461 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 461 D CA 0.000 nan 54.000 nan 0.000 0.868 461 D CB 0.000 nan 40.800 nan 0.000 0.688 461 D HN 0.000 nan 8.370 nan 0.000 0.683