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 2ri3_1_A DATA FIRST_RESID 205 DATA SEQUENCE SWSWESYLEE QKAITAPVSL FQDSQAVTHN KNGFKLGMKL EGIDPQHPSM DATA SEQUENCE YFILTVAEVC GYRLRLHFDG YSEXHDFWVN ANSPDIHPAG WFEKTGHKLQ DATA SEQUENCE PPKGYKEEEF SWSQYLRSTR AQAAPKHLFV SQSHSPPPLG FQVGMKLEAV DATA SEQUENCE DRMQPSLVCV ASVTDVVDSR FLVHFDNWDD TYDYWCDPSS PYIHPVGWCQ DATA SEQUENCE KQGKPLTPPQ DYPDPDNFXW EKYLEETGAS AVPTWAFKVR PPHSFLVNMK DATA SEQUENCE LEAVDRRNPA LIRVASVEDV EDHRIKIHFD GWSHGYDFWI DADHPDIHPA DATA SEQUENCE GWCSKTGHPL QPPLG 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 205 S HA 0.000 nan 4.470 nan 0.000 0.327 205 S C 0.000 174.648 174.600 0.080 0.000 1.055 205 S CA 0.000 58.237 58.200 0.062 0.000 1.107 205 S CB 0.000 63.234 63.200 0.056 0.000 0.593 206 W N 4.734 126.000 121.300 -0.055 0.000 2.238 206 W HA 0.605 5.275 4.660 0.018 0.000 0.321 206 W C -0.087 176.385 176.519 -0.078 0.000 1.293 206 W CA 0.836 58.126 57.345 -0.091 0.000 1.204 206 W CB 1.130 30.496 29.460 -0.156 0.000 1.167 206 W HN 0.330 nan 8.180 nan 0.000 0.553 207 S N 3.769 118.999 115.700 -0.784 0.000 2.541 207 S HA 0.291 4.767 4.470 0.010 0.000 0.280 207 S C -0.093 173.895 174.600 -1.020 0.000 1.112 207 S CA -1.025 56.832 58.200 -0.572 0.000 0.925 207 S CB 0.784 63.840 63.200 -0.241 0.000 1.067 207 S HN 0.750 nan 8.310 nan 0.000 0.479 208 W N 1.605 122.620 121.300 -0.476 0.000 2.355 208 W HA -0.035 4.631 4.660 0.010 0.000 0.309 208 W C 2.487 178.917 176.519 -0.147 0.000 1.206 208 W CA 1.633 58.842 57.345 -0.228 0.000 1.284 208 W CB -0.073 29.442 29.460 0.091 0.000 1.145 208 W HN 0.988 nan 8.180 nan 0.000 0.502 209 E N -0.009 120.264 120.200 0.122 0.000 2.049 209 E HA -0.263 4.093 4.350 0.010 0.000 0.198 209 E C 2.101 178.694 176.600 -0.012 0.000 1.007 209 E CA 2.200 58.636 56.400 0.061 0.000 0.809 209 E CB -0.368 29.349 29.700 0.028 0.000 0.749 209 E HN 0.112 nan 8.360 nan 0.000 0.450 210 S N -0.260 115.372 115.700 -0.114 0.000 2.359 210 S HA -0.193 4.283 4.470 0.010 0.000 0.224 210 S C 1.670 176.213 174.600 -0.094 0.000 1.035 210 S CA 1.332 59.455 58.200 -0.128 0.000 1.018 210 S CB -0.593 62.483 63.200 -0.206 0.000 0.876 210 S HN 0.418 nan 8.310 nan 0.000 0.448 211 Y N 2.293 122.386 120.300 -0.344 0.000 2.165 211 Y HA -0.091 4.467 4.550 0.014 0.000 0.286 211 Y C 1.909 177.815 175.900 0.010 0.000 1.155 211 Y CA 1.087 59.068 58.100 -0.198 0.000 1.164 211 Y CB -0.576 37.699 38.460 -0.308 0.000 0.978 211 Y HN 0.155 nan 8.280 nan 0.000 0.513 212 L N -0.374 120.879 121.223 0.050 0.000 2.046 212 L HA -0.203 4.144 4.340 0.010 0.000 0.208 212 L C 2.499 179.344 176.870 -0.042 0.000 1.077 212 L CA 1.437 56.292 54.840 0.025 0.000 0.747 212 L CB -0.562 41.583 42.059 0.143 0.000 0.896 212 L HN 0.179 nan 8.230 nan 0.000 0.432 213 E N 0.125 120.308 120.200 -0.028 0.000 2.031 213 E HA -0.278 4.079 4.350 0.010 0.000 0.193 213 E C 1.957 178.525 176.600 -0.053 0.000 0.994 213 E CA 1.300 57.682 56.400 -0.030 0.000 0.800 213 E CB -0.232 29.454 29.700 -0.023 0.000 0.752 213 E HN 0.506 nan 8.360 nan 0.000 0.447 214 E N 0.455 120.612 120.200 -0.073 0.000 2.097 214 E HA -0.218 4.139 4.350 0.010 0.000 0.196 214 E C 1.670 178.205 176.600 -0.110 0.000 1.000 214 E CA 1.122 57.479 56.400 -0.071 0.000 0.804 214 E CB 0.199 29.875 29.700 -0.040 0.000 0.740 214 E HN 0.124 nan 8.360 nan 0.000 0.454 215 Q N -0.161 119.511 119.800 -0.214 0.000 2.392 215 Q HA 0.026 4.372 4.340 0.010 0.000 0.203 215 Q C -0.148 175.792 176.000 -0.100 0.000 0.917 215 Q CA 0.208 55.890 55.803 -0.202 0.000 0.939 215 Q CB 0.716 29.214 28.738 -0.400 0.000 1.063 215 Q HN 0.115 nan 8.270 nan 0.000 0.516 216 K N -0.124 120.233 120.400 -0.072 0.000 3.393 216 K HA -0.165 4.161 4.320 0.010 0.000 0.272 216 K C -0.449 176.141 176.600 -0.017 0.000 1.004 216 K CA 0.880 57.149 56.287 -0.030 0.000 0.764 216 K CB -2.318 30.171 32.500 -0.018 0.000 1.373 216 K HN 0.329 nan 8.250 nan 0.000 0.458 217 A N 0.380 123.192 122.820 -0.013 0.000 2.437 217 A HA 0.931 5.258 4.320 0.010 0.000 0.292 217 A C 0.101 177.722 177.584 0.060 0.000 1.173 217 A CA -0.798 51.256 52.037 0.028 0.000 0.785 217 A CB 1.375 20.395 19.000 0.034 0.000 1.351 217 A HN 0.472 nan 8.150 nan 0.000 0.431 218 I N -1.849 118.768 120.570 0.079 0.000 2.785 218 I HA 0.788 4.965 4.170 0.010 0.000 0.302 218 I C -0.003 176.166 176.117 0.087 0.000 1.069 218 I CA -0.605 60.737 61.300 0.071 0.000 1.045 218 I CB 2.330 40.358 38.000 0.047 0.000 1.236 218 I HN 0.681 nan 8.210 nan 0.000 0.429 219 T N 1.426 116.006 114.554 0.043 0.000 2.902 219 T HA 0.734 5.090 4.350 0.010 0.000 0.280 219 T C 0.219 174.946 174.700 0.046 0.000 0.992 219 T CA -0.626 61.474 62.100 0.001 0.000 1.015 219 T CB 1.479 70.265 68.868 -0.135 0.000 1.044 219 T HN 0.934 nan 8.240 nan 0.000 0.520 220 A N 2.830 125.717 122.820 0.111 0.000 2.404 220 A HA 0.564 4.890 4.320 0.010 0.000 0.273 220 A C -2.286 175.386 177.584 0.146 0.000 1.144 220 A CA -1.507 50.614 52.037 0.141 0.000 0.806 220 A CB -0.823 18.377 19.000 0.332 0.000 1.080 220 A HN 0.689 nan 8.150 nan 0.000 0.509 221 P HA 0.046 nan 4.420 nan 0.000 0.267 221 P C 1.121 178.515 177.300 0.156 0.000 1.200 221 P CA -0.274 62.852 63.100 0.044 0.000 0.772 221 P CB 0.567 32.256 31.700 -0.018 0.000 0.855 222 V N 1.936 121.924 119.914 0.123 0.000 2.594 222 V HA -0.237 3.889 4.120 0.010 0.000 0.253 222 V C 2.181 178.400 176.094 0.209 0.000 1.069 222 V CA 2.587 64.986 62.300 0.164 0.000 1.082 222 V CB -1.368 30.477 31.823 0.036 0.000 0.680 222 V HN 0.728 nan 8.190 nan 0.000 0.469 223 S N -0.129 115.625 115.700 0.090 0.000 2.469 223 S HA -0.080 4.396 4.470 0.010 0.000 0.238 223 S C 1.745 176.338 174.600 -0.013 0.000 0.998 223 S CA 1.194 59.419 58.200 0.041 0.000 0.957 223 S CB -0.531 62.669 63.200 0.001 0.000 0.764 223 S HN 0.588 nan 8.310 nan 0.000 0.514 224 L N -0.709 120.449 121.223 -0.108 0.000 2.418 224 L HA 0.289 4.636 4.340 0.010 0.000 0.218 224 L C 0.222 176.863 176.870 -0.381 0.000 1.125 224 L CA 0.153 54.723 54.840 -0.450 0.000 0.835 224 L CB -0.312 41.069 42.059 -1.131 0.000 0.953 224 L HN 0.247 nan 8.230 nan 0.000 0.454 225 F N -0.473 119.447 119.950 -0.051 0.000 2.408 225 F HA 0.302 4.835 4.527 0.010 0.000 0.325 225 F C 0.877 176.711 175.800 0.057 0.000 1.082 225 F CA -0.877 57.166 58.000 0.073 0.000 1.032 225 F CB 0.444 39.492 39.000 0.079 0.000 1.259 225 F HN -0.153 nan 8.300 nan 0.000 0.503 226 Q N 1.107 121.067 119.800 0.266 0.000 2.354 226 Q HA 0.048 4.394 4.340 0.010 0.000 0.244 226 Q C 0.674 176.777 176.000 0.172 0.000 0.969 226 Q CA -0.044 55.862 55.803 0.172 0.000 0.885 226 Q CB 0.667 29.487 28.738 0.138 0.000 1.241 226 Q HN 0.603 nan 8.270 nan 0.000 0.461 227 D N 0.606 121.083 120.400 0.128 0.000 2.158 227 D HA -0.152 4.494 4.640 0.010 0.000 0.197 227 D C 1.617 177.987 176.300 0.116 0.000 0.995 227 D CA 1.858 55.922 54.000 0.108 0.000 0.846 227 D CB 0.078 40.932 40.800 0.090 0.000 0.941 227 D HN 0.605 nan 8.370 nan 0.000 0.456 228 S N 0.060 115.839 115.700 0.132 0.000 2.447 228 S HA -0.137 4.339 4.470 0.010 0.000 0.233 228 S C 1.810 176.535 174.600 0.208 0.000 1.006 228 S CA 0.653 58.949 58.200 0.161 0.000 0.957 228 S CB -0.224 63.061 63.200 0.141 0.000 0.773 228 S HN 0.297 nan 8.310 nan 0.000 0.507 229 Q N 0.511 120.419 119.800 0.180 0.000 2.269 229 Q HA 0.305 4.652 4.340 0.010 0.000 0.201 229 Q C 2.309 178.411 176.000 0.170 0.000 0.946 229 Q CA 0.972 56.874 55.803 0.164 0.000 0.877 229 Q CB -0.201 28.627 28.738 0.150 0.000 0.963 229 Q HN 0.760 nan 8.270 nan 0.000 0.472 230 A N 0.374 123.271 122.820 0.128 0.000 1.997 230 A HA 0.079 4.405 4.320 0.010 0.000 0.212 230 A C 1.020 178.659 177.584 0.093 0.000 1.178 230 A CA -0.192 51.885 52.037 0.067 0.000 0.698 230 A CB 0.013 19.023 19.000 0.018 0.000 0.842 230 A HN 0.197 nan 8.150 nan 0.000 0.458 231 V N 2.439 122.370 119.914 0.029 0.000 2.584 231 V HA 0.150 4.276 4.120 0.010 0.000 0.303 231 V C 1.334 177.259 176.094 -0.282 0.000 1.035 231 V CA 1.664 63.848 62.300 -0.193 0.000 1.172 231 V CB 0.831 32.530 31.823 -0.207 0.000 0.896 231 V HN 0.671 nan 8.190 nan 0.000 0.486 232 T N 2.027 116.327 114.554 -0.423 0.000 2.975 232 T HA 0.128 4.484 4.350 0.010 0.000 0.261 232 T C 1.212 175.679 174.700 -0.388 0.000 0.984 232 T CA 0.652 62.466 62.100 -0.477 0.000 0.911 232 T CB -0.314 68.347 68.868 -0.345 0.000 1.127 232 T HN 0.911 nan 8.240 nan 0.000 0.514 233 H N 0.249 119.183 119.070 -0.226 0.000 2.539 233 H HA 0.303 4.865 4.556 0.011 0.000 0.267 233 H C -0.269 174.964 175.328 -0.158 0.000 0.982 233 H CA -0.651 55.299 56.048 -0.164 0.000 1.146 233 H CB -0.139 29.569 29.762 -0.091 0.000 1.382 233 H HN 0.144 nan 8.280 nan 0.000 0.577 234 N N 2.579 121.265 118.700 -0.024 0.000 2.530 234 N HA 0.059 4.805 4.740 0.010 0.000 0.273 234 N C -0.291 175.233 175.510 0.023 0.000 1.173 234 N CA -0.038 53.035 53.050 0.039 0.000 0.967 234 N CB 1.885 40.395 38.487 0.037 0.000 1.109 234 N HN 0.388 nan 8.380 nan 0.000 0.453 235 K N 1.134 121.607 120.400 0.120 0.000 2.174 235 K HA 0.153 4.479 4.320 0.010 0.000 0.275 235 K C -0.365 176.364 176.600 0.215 0.000 1.015 235 K CA -0.580 55.782 56.287 0.125 0.000 0.933 235 K CB 0.604 33.143 32.500 0.065 0.000 1.025 235 K HN 0.350 nan 8.250 nan 0.000 0.463 236 N N 2.744 121.567 118.700 0.205 0.000 2.500 236 N HA 0.149 4.895 4.740 0.010 0.000 0.236 236 N C 0.207 175.740 175.510 0.039 0.000 1.022 236 N CA -0.170 52.974 53.050 0.156 0.000 0.935 236 N CB 1.202 39.788 38.487 0.166 0.000 1.147 236 N HN 0.786 nan 8.380 nan 0.000 0.512 237 G N 2.344 111.086 108.800 -0.097 0.000 2.985 237 G HA2 0.016 3.983 3.960 0.010 0.000 0.209 237 G HA3 0.016 3.983 3.960 0.010 0.000 0.209 237 G C 0.190 174.920 174.900 -0.283 0.000 1.165 237 G CA -0.199 44.786 45.100 -0.193 0.000 0.776 237 G HN 0.454 nan 8.290 nan 0.000 0.541 238 F N 1.469 121.328 119.950 -0.152 0.000 2.484 238 F HA 0.379 4.913 4.527 0.013 0.000 0.360 238 F C 0.716 176.455 175.800 -0.102 0.000 1.101 238 F CA 0.068 57.973 58.000 -0.159 0.000 1.251 238 F CB 1.043 39.918 39.000 -0.207 0.000 1.132 238 F HN -0.217 nan 8.300 nan 0.000 0.570 239 K N 3.646 124.098 120.400 0.088 0.000 2.385 239 K HA 0.444 4.771 4.320 0.010 0.000 0.248 239 K C -0.717 175.903 176.600 0.033 0.000 0.955 239 K CA -0.961 55.348 56.287 0.038 0.000 0.816 239 K CB 2.131 34.636 32.500 0.008 0.000 1.250 239 K HN 0.503 nan 8.250 nan 0.000 0.434 240 L N 1.122 122.348 121.223 0.005 0.000 2.559 240 L HA -0.045 4.301 4.340 0.010 0.000 0.282 240 L C 1.472 178.344 176.870 0.004 0.000 1.232 240 L CA 1.493 56.325 54.840 -0.013 0.000 0.885 240 L CB -0.230 41.815 42.059 -0.024 0.000 1.131 240 L HN 1.088 nan 8.230 nan 0.000 0.498 241 G N 2.465 111.268 108.800 0.005 0.000 2.268 241 G HA2 -0.297 3.669 3.960 0.010 0.000 0.240 241 G HA3 -0.297 3.669 3.960 0.010 0.000 0.240 241 G C 0.372 175.309 174.900 0.062 0.000 1.010 241 G CA -0.085 45.032 45.100 0.028 0.000 0.618 241 G HN 0.477 nan 8.290 nan 0.000 0.516 242 M N 1.122 120.765 119.600 0.071 0.000 2.249 242 M HA 0.312 4.798 4.480 0.010 0.000 0.340 242 M C 0.644 177.035 176.300 0.150 0.000 1.166 242 M CA 0.839 56.203 55.300 0.108 0.000 1.115 242 M CB 0.502 33.178 32.600 0.127 0.000 1.606 242 M HN 0.145 nan 8.290 nan 0.000 0.448 243 K N 3.654 124.169 120.400 0.191 0.000 2.156 243 K HA 0.874 5.200 4.320 0.010 0.000 0.250 243 K C -0.834 175.914 176.600 0.246 0.000 0.955 243 K CA -0.744 55.715 56.287 0.286 0.000 0.855 243 K CB 1.823 34.622 32.500 0.497 0.000 1.101 243 K HN 0.624 nan 8.250 nan 0.000 0.434 244 L N -2.492 118.917 121.223 0.310 0.000 2.947 244 L HA 0.550 4.896 4.340 0.010 0.000 0.272 244 L C -1.378 175.669 176.870 0.295 0.000 1.071 244 L CA -1.244 53.727 54.840 0.219 0.000 0.987 244 L CB 1.417 43.658 42.059 0.304 0.000 1.577 244 L HN 0.446 nan 8.230 nan 0.000 0.373 245 E N -0.826 119.476 120.200 0.169 0.000 2.227 245 E HA 0.786 5.143 4.350 0.010 0.000 0.268 245 E C -0.816 175.824 176.600 0.067 0.000 0.907 245 E CA -0.818 55.705 56.400 0.205 0.000 0.786 245 E CB 2.329 32.216 29.700 0.312 0.000 1.191 245 E HN 0.954 nan 8.360 nan 0.000 0.411 246 G N 1.074 109.951 108.800 0.130 0.000 2.632 246 G HA2 0.415 4.381 3.960 0.010 0.000 0.292 246 G HA3 0.415 4.381 3.960 0.010 0.000 0.292 246 G C -0.891 174.086 174.900 0.128 0.000 1.465 246 G CA -0.970 44.158 45.100 0.046 0.000 0.824 246 G HN 0.578 nan 8.290 nan 0.000 0.509 247 I N -1.074 119.483 120.570 -0.021 0.000 2.720 247 I HA 0.523 4.699 4.170 0.010 0.000 0.287 247 I C -0.520 175.598 176.117 0.002 0.000 1.090 247 I CA -0.575 60.658 61.300 -0.111 0.000 1.384 247 I CB 1.347 39.218 38.000 -0.214 0.000 1.420 247 I HN 0.279 nan 8.210 nan 0.000 0.575 248 D N 6.272 126.755 120.400 0.137 0.000 2.325 248 D HA 0.278 4.924 4.640 0.010 0.000 0.251 248 D C -1.786 174.467 176.300 -0.077 0.000 1.196 248 D CA -2.501 51.588 54.000 0.148 0.000 0.866 248 D CB 1.588 42.544 40.800 0.259 0.000 1.101 248 D HN 0.317 nan 8.370 nan 0.000 0.476 249 P HA -0.153 nan 4.420 nan 0.000 0.218 249 P C 0.976 178.167 177.300 -0.182 0.000 1.146 249 P CA 1.106 64.040 63.100 -0.276 0.000 0.813 249 P CB 0.284 31.711 31.700 -0.455 0.000 0.778 250 Q N -2.044 117.623 119.800 -0.222 0.000 2.389 250 Q HA -0.021 4.325 4.340 0.010 0.000 0.204 250 Q C 0.309 175.997 176.000 -0.520 0.000 0.944 250 Q CA 1.074 56.679 55.803 -0.330 0.000 0.908 250 Q CB -0.034 28.500 28.738 -0.340 0.000 1.002 250 Q HN 0.527 nan 8.270 nan 0.000 0.493 251 H N -0.553 118.496 119.070 -0.036 0.000 2.490 251 H HA 0.203 4.765 4.556 0.010 0.000 0.230 251 H C -1.939 173.419 175.328 0.050 0.000 1.417 251 H CA -1.689 54.372 56.048 0.021 0.000 1.449 251 H CB 1.369 31.161 29.762 0.051 0.000 1.649 251 H HN -0.051 nan 8.280 nan 0.000 0.519 252 P HA -0.188 nan 4.420 nan 0.000 0.221 252 P C 1.584 179.031 177.300 0.246 0.000 1.141 252 P CA 1.472 64.708 63.100 0.225 0.000 0.794 252 P CB 0.322 32.169 31.700 0.245 0.000 0.764 253 S N -3.299 112.470 115.700 0.114 0.000 2.524 253 S HA 0.146 4.622 4.470 0.010 0.000 0.216 253 S C 0.809 175.398 174.600 -0.018 0.000 0.987 253 S CA -0.029 58.211 58.200 0.067 0.000 0.909 253 S CB -0.561 62.662 63.200 0.038 0.000 0.781 253 S HN 0.001 nan 8.310 nan 0.000 0.521 254 M N 1.501 121.074 119.600 -0.045 0.000 2.363 254 M HA 0.474 4.960 4.480 0.010 0.000 0.343 254 M C -1.523 174.643 176.300 -0.223 0.000 1.165 254 M CA -0.618 54.630 55.300 -0.087 0.000 1.046 254 M CB 1.360 33.973 32.600 0.022 0.000 1.648 254 M HN 0.104 nan 8.290 nan 0.000 0.452 255 Y N 1.447 121.739 120.300 -0.012 0.000 2.377 255 Y HA 0.642 5.198 4.550 0.011 0.000 0.339 255 Y C -0.783 174.972 175.900 -0.243 0.000 1.011 255 Y CA -0.408 57.708 58.100 0.028 0.000 1.093 255 Y CB 1.253 39.785 38.460 0.120 0.000 1.201 255 Y HN 0.465 nan 8.280 nan 0.000 0.455 256 F N 1.941 121.951 119.950 0.100 0.000 2.620 256 F HA 0.527 5.064 4.527 0.016 0.000 0.320 256 F C -0.615 175.138 175.800 -0.078 0.000 1.069 256 F CA -1.234 56.753 58.000 -0.022 0.000 0.953 256 F CB 1.215 40.256 39.000 0.069 0.000 1.322 256 F HN 0.135 nan 8.300 nan 0.000 0.479 257 I N 3.449 124.051 120.570 0.052 0.000 2.416 257 I HA 0.306 4.483 4.170 0.010 0.000 0.288 257 I C -0.302 175.842 176.117 0.045 0.000 1.051 257 I CA -0.104 61.204 61.300 0.013 0.000 1.375 257 I CB 0.198 38.047 38.000 -0.252 0.000 1.407 257 I HN 0.339 nan 8.210 nan 0.000 0.516 258 L N 5.575 126.845 121.223 0.078 0.000 2.354 258 L HA 0.612 4.958 4.340 0.010 0.000 0.264 258 L C -0.038 176.871 176.870 0.065 0.000 1.008 258 L CA -0.561 54.248 54.840 -0.051 0.000 0.819 258 L CB 2.371 44.305 42.059 -0.208 0.000 1.339 258 L HN 0.456 nan 8.230 nan 0.000 0.420 259 T N 0.474 115.046 114.554 0.029 0.000 2.863 259 T HA 0.377 4.733 4.350 0.010 0.000 0.285 259 T C -0.370 174.304 174.700 -0.042 0.000 1.009 259 T CA -0.491 61.650 62.100 0.068 0.000 0.989 259 T CB 2.206 71.158 68.868 0.140 0.000 1.004 259 T HN 0.190 nan 8.240 nan 0.000 0.455 260 V N 3.215 123.099 119.914 -0.050 0.000 2.421 260 V HA 0.265 4.392 4.120 0.010 0.000 0.271 260 V C 1.238 177.254 176.094 -0.130 0.000 1.031 260 V CA 0.169 62.387 62.300 -0.137 0.000 1.032 260 V CB 0.151 31.933 31.823 -0.068 0.000 1.009 260 V HN 1.155 nan 8.190 nan 0.000 0.477 261 A N 4.441 127.137 122.820 -0.206 0.000 2.095 261 A HA 0.259 4.585 4.320 0.010 0.000 0.212 261 A C 0.809 178.267 177.584 -0.210 0.000 1.162 261 A CA 0.423 52.345 52.037 -0.192 0.000 0.753 261 A CB 0.207 19.083 19.000 -0.208 0.000 0.840 261 A HN 0.765 nan 8.150 nan 0.000 0.468 262 E N -1.387 118.642 120.200 -0.285 0.000 2.388 262 E HA 0.509 4.865 4.350 0.010 0.000 0.280 262 E C -2.184 174.289 176.600 -0.212 0.000 1.019 262 E CA -0.492 55.769 56.400 -0.232 0.000 0.806 262 E CB 2.131 31.667 29.700 -0.274 0.000 1.246 262 E HN -0.045 nan 8.360 nan 0.000 0.443 263 V N 2.186 122.063 119.914 -0.062 0.000 2.638 263 V HA 0.518 4.644 4.120 0.010 0.000 0.306 263 V C -0.979 175.170 176.094 0.092 0.000 1.052 263 V CA -0.719 61.587 62.300 0.010 0.000 0.885 263 V CB 1.551 33.380 31.823 0.010 0.000 0.999 263 V HN 0.790 nan 8.190 nan 0.000 0.424 264 C N 4.911 124.318 119.300 0.179 0.000 2.679 264 C HA 0.722 5.189 4.460 0.010 0.000 0.354 264 C C 0.979 176.058 174.990 0.148 0.000 1.067 264 C CA 0.529 59.611 59.018 0.107 0.000 1.317 264 C CB -0.218 27.563 27.740 0.068 0.000 1.843 264 C HN 1.639 nan 8.230 nan 0.000 0.459 265 G N 4.630 113.471 108.800 0.069 0.000 2.591 265 G HA2 -0.351 3.615 3.960 0.010 0.000 0.298 265 G HA3 -0.351 3.615 3.960 0.010 0.000 0.298 265 G C 0.152 175.130 174.900 0.130 0.000 1.195 265 G CA 1.118 46.265 45.100 0.079 0.000 0.989 265 G HN 1.344 nan 8.290 nan 0.000 0.551 266 Y N 3.975 124.223 120.300 -0.085 0.000 2.583 266 Y HA 0.554 5.110 4.550 0.010 0.000 0.294 266 Y C 1.384 177.349 175.900 0.107 0.000 1.170 266 Y CA 0.102 58.171 58.100 -0.052 0.000 1.265 266 Y CB -0.138 38.188 38.460 -0.223 0.000 1.119 266 Y HN 0.442 nan 8.280 nan 0.000 0.522 267 R N 0.490 121.098 120.500 0.180 0.000 2.888 267 R HA 0.795 5.142 4.340 0.010 0.000 0.266 267 R C -1.546 174.854 176.300 0.166 0.000 1.020 267 R CA -1.127 55.104 56.100 0.218 0.000 0.963 267 R CB 2.139 32.715 30.300 0.460 0.000 1.197 267 R HN 0.171 nan 8.270 nan 0.000 0.481 268 L N -2.076 119.185 121.223 0.063 0.000 2.506 268 L HA 0.665 5.011 4.340 0.010 0.000 0.257 268 L C -0.938 175.604 176.870 -0.546 0.000 0.964 268 L CA -1.184 53.520 54.840 -0.227 0.000 0.836 268 L CB 2.230 44.055 42.059 -0.390 0.000 1.384 268 L HN 0.492 nan 8.230 nan 0.000 0.410 269 R N 2.114 122.025 120.500 -0.980 0.000 2.294 269 R HA 0.782 5.129 4.340 0.010 0.000 0.319 269 R C -1.551 174.268 176.300 -0.802 0.000 0.984 269 R CA -0.464 54.852 56.100 -1.307 0.000 0.861 269 R CB 1.175 30.443 30.300 -1.720 0.000 1.104 269 R HN 0.792 nan 8.270 nan 0.000 0.451 270 L N 3.322 124.023 121.223 -0.870 0.000 2.331 270 L HA 0.432 4.778 4.340 0.010 0.000 0.275 270 L C -0.488 176.117 176.870 -0.441 0.000 1.022 270 L CA -1.027 53.377 54.840 -0.726 0.000 0.812 270 L CB 1.644 43.056 42.059 -1.078 0.000 1.257 270 L HN 0.685 nan 8.230 nan 0.000 0.435 271 H N 1.539 120.419 119.070 -0.317 0.000 2.529 271 H HA 0.417 4.979 4.556 0.011 0.000 0.348 271 H C -1.254 174.045 175.328 -0.050 0.000 1.079 271 H CA -0.622 55.374 56.048 -0.087 0.000 1.198 271 H CB 1.127 30.866 29.762 -0.039 0.000 1.521 271 H HN 0.257 nan 8.280 nan 0.000 0.514 272 F N 3.538 123.167 119.950 -0.535 0.000 2.462 272 F HA 0.104 4.634 4.527 0.005 0.000 0.360 272 F C 0.367 175.937 175.800 -0.384 0.000 1.134 272 F CA -0.243 57.524 58.000 -0.388 0.000 1.148 272 F CB -0.033 38.656 39.000 -0.519 0.000 1.147 272 F HN 0.603 nan 8.300 nan 0.000 0.550 273 D N 2.409 122.826 120.400 0.028 0.000 2.586 273 D HA 0.267 4.914 4.640 0.010 0.000 0.234 273 D C 1.206 177.607 176.300 0.169 0.000 1.132 273 D CA 1.753 55.848 54.000 0.159 0.000 0.860 273 D CB 0.585 41.513 40.800 0.212 0.000 1.159 273 D HN 0.817 nan 8.370 nan 0.000 0.490 274 G N 1.076 109.967 108.800 0.151 0.000 2.234 274 G HA2 -0.308 3.658 3.960 0.010 0.000 0.260 274 G HA3 -0.308 3.658 3.960 0.010 0.000 0.260 274 G C 0.087 174.887 174.900 -0.167 0.000 0.987 274 G CA 0.116 45.215 45.100 -0.001 0.000 0.625 274 G HN 0.477 nan 8.290 nan 0.000 0.532 275 Y N 1.431 121.723 120.300 -0.014 0.000 2.545 275 Y HA 0.604 5.159 4.550 0.007 0.000 0.324 275 Y C 1.280 177.252 175.900 0.120 0.000 1.220 275 Y CA -0.121 57.953 58.100 -0.044 0.000 1.290 275 Y CB 1.220 39.511 38.460 -0.282 0.000 1.355 275 Y HN 0.362 nan 8.280 nan 0.000 0.516 276 S N -0.090 115.833 115.700 0.372 0.000 2.593 276 S HA 0.191 4.667 4.470 0.010 0.000 0.269 276 S C -0.198 174.641 174.600 0.397 0.000 1.334 276 S CA -0.954 57.444 58.200 0.331 0.000 1.015 276 S CB 0.542 63.885 63.200 0.238 0.000 0.912 276 S HN 0.648 nan 8.310 nan 0.000 0.541 280 D N 2.238 122.867 120.400 0.381 0.000 2.478 280 D HA 0.228 4.874 4.640 0.010 0.000 0.234 280 D C 0.253 176.765 176.300 0.353 0.000 1.154 280 D CA 1.011 55.199 54.000 0.314 0.000 0.874 280 D CB 0.356 41.243 40.800 0.146 0.000 1.198 280 D HN 0.152 nan 8.370 nan 0.000 0.455 281 F N -1.142 118.807 119.950 -0.001 0.000 2.668 281 F HA 0.674 5.205 4.527 0.007 0.000 0.309 281 F C -1.772 173.974 175.800 -0.089 0.000 1.117 281 F CA -1.570 56.452 58.000 0.037 0.000 0.951 281 F CB 0.725 39.776 39.000 0.085 0.000 1.323 281 F HN 0.160 nan 8.300 nan 0.000 0.451 282 W N 2.267 123.596 121.300 0.047 0.000 2.551 282 W HA 0.749 5.397 4.660 -0.020 0.000 0.330 282 W C -0.611 175.908 176.519 -0.000 0.000 1.063 282 W CA -0.755 56.553 57.345 -0.061 0.000 1.222 282 W CB 1.854 31.323 29.460 0.015 0.000 1.349 282 W HN 0.598 nan 8.180 nan 0.000 0.536 283 V N -0.345 119.639 119.914 0.116 0.000 3.181 283 V HA 0.590 4.716 4.120 0.010 0.000 0.308 283 V C -0.635 175.477 176.094 0.031 0.000 1.214 283 V CA -1.609 60.730 62.300 0.065 0.000 1.053 283 V CB 1.593 33.381 31.823 -0.057 0.000 1.069 283 V HN 0.616 nan 8.190 nan 0.000 0.441 284 N N 0.491 119.202 118.700 0.019 0.000 2.493 284 N HA 0.637 5.383 4.740 0.010 0.000 0.275 284 N C 1.151 176.496 175.510 -0.275 0.000 1.186 284 N CA -0.139 52.904 53.050 -0.012 0.000 0.978 284 N CB 1.631 40.223 38.487 0.174 0.000 1.184 284 N HN 1.008 nan 8.380 nan 0.000 0.487 285 A N 1.079 123.526 122.820 -0.621 0.000 2.070 285 A HA -0.168 4.158 4.320 0.010 0.000 0.220 285 A C 1.162 178.545 177.584 -0.334 0.000 1.159 285 A CA 1.243 52.915 52.037 -0.609 0.000 0.656 285 A CB -0.577 17.914 19.000 -0.849 0.000 0.800 285 A HN 0.816 nan 8.150 nan 0.000 0.453 286 N N -0.234 118.330 118.700 -0.226 0.000 2.327 286 N HA 0.061 4.807 4.740 0.010 0.000 0.231 286 N C 0.046 175.566 175.510 0.017 0.000 1.130 286 N CA 0.475 53.550 53.050 0.040 0.000 0.845 286 N CB -0.511 38.136 38.487 0.267 0.000 1.073 286 N HN 0.127 nan 8.380 nan 0.000 0.496 287 S N 1.777 117.437 115.700 -0.067 0.000 2.533 287 S HA 0.158 4.634 4.470 0.010 0.000 0.282 287 S C -1.391 173.150 174.600 -0.099 0.000 1.304 287 S CA -0.934 57.218 58.200 -0.081 0.000 1.063 287 S CB 0.750 63.875 63.200 -0.126 0.000 0.881 287 S HN 0.241 nan 8.310 nan 0.000 0.493 288 P HA 0.192 nan 4.420 nan 0.000 0.255 288 P C -0.201 176.893 177.300 -0.344 0.000 1.248 288 P CA 0.183 63.192 63.100 -0.150 0.000 0.807 288 P CB 0.171 31.814 31.700 -0.096 0.000 1.150 289 D N 0.580 120.760 120.400 -0.367 0.000 2.340 289 D HA 0.148 4.794 4.640 0.010 0.000 0.217 289 D C 1.069 177.037 176.300 -0.554 0.000 1.081 289 D CA 0.229 53.939 54.000 -0.482 0.000 0.842 289 D CB 0.713 41.317 40.800 -0.327 0.000 0.934 289 D HN 0.394 nan 8.370 nan 0.000 0.511 290 I N -2.344 117.860 120.570 -0.609 0.000 2.785 290 I HA 0.588 4.764 4.170 0.010 0.000 0.302 290 I C -0.879 174.764 176.117 -0.789 0.000 1.069 290 I CA -0.923 60.087 61.300 -0.483 0.000 1.045 290 I CB 2.110 40.056 38.000 -0.091 0.000 1.236 290 I HN -0.269 nan 8.210 nan 0.000 0.429 291 H N 1.486 120.294 119.070 -0.436 0.000 2.980 291 H HA 0.519 5.082 4.556 0.012 0.000 0.367 291 H C -2.790 171.764 175.328 -1.290 0.000 1.206 291 H CA -1.824 53.634 56.048 -0.984 0.000 1.126 291 H CB 2.119 31.086 29.762 -1.325 0.000 1.838 291 H HN 0.401 nan 8.280 nan 0.000 0.552 292 P HA 0.126 nan 4.420 nan 0.000 0.272 292 P C -0.703 176.392 177.300 -0.342 0.000 1.223 292 P CA -0.336 62.242 63.100 -0.870 0.000 0.784 292 P CB 0.512 31.918 31.700 -0.490 0.000 0.923 293 A N 2.342 124.905 122.820 -0.428 0.000 2.546 293 A HA 0.393 4.719 4.320 0.010 0.000 0.243 293 A C 1.534 178.912 177.584 -0.342 0.000 1.063 293 A CA 1.013 52.614 52.037 -0.726 0.000 0.757 293 A CB -1.545 16.459 19.000 -1.660 0.000 0.991 293 A HN 0.869 nan 8.150 nan 0.000 0.503 294 G N 1.137 109.979 108.800 0.069 0.000 2.213 294 G HA2 -0.340 3.627 3.960 0.010 0.000 0.236 294 G HA3 -0.340 3.627 3.960 0.010 0.000 0.236 294 G C 0.902 175.833 174.900 0.051 0.000 0.991 294 G CA 0.950 46.119 45.100 0.115 0.000 0.629 294 G HN 1.373 nan 8.290 nan 0.000 0.517 295 W N 1.940 123.219 121.300 -0.034 0.000 2.318 295 W HA -0.056 4.612 4.660 0.013 0.000 0.313 295 W C 2.376 178.826 176.519 -0.116 0.000 1.221 295 W CA 3.414 60.684 57.345 -0.125 0.000 1.266 295 W CB -0.625 28.727 29.460 -0.180 0.000 1.150 295 W HN 0.587 nan 8.180 nan 0.000 0.496 296 F N 0.960 120.972 119.950 0.102 0.000 2.126 296 F HA -0.188 4.345 4.527 0.011 0.000 0.299 296 F C 2.069 177.759 175.800 -0.183 0.000 1.096 296 F CA 2.168 60.089 58.000 -0.132 0.000 1.255 296 F CB -1.568 37.489 39.000 0.095 0.000 0.997 296 F HN 0.123 nan 8.300 nan 0.000 0.479 297 E N 0.669 120.016 120.200 -1.422 0.000 2.110 297 E HA -0.255 4.102 4.350 0.010 0.000 0.193 297 E C 2.172 178.458 176.600 -0.524 0.000 0.988 297 E CA 1.329 57.104 56.400 -1.042 0.000 0.804 297 E CB -0.197 28.887 29.700 -1.028 0.000 0.745 297 E HN 0.571 nan 8.360 nan 0.000 0.458 298 K N -0.224 119.892 120.400 -0.472 0.000 2.366 298 K HA -0.038 4.288 4.320 0.010 0.000 0.198 298 K C 1.343 177.699 176.600 -0.407 0.000 1.044 298 K CA 1.502 57.576 56.287 -0.355 0.000 0.973 298 K CB 0.230 32.566 32.500 -0.274 0.000 0.767 298 K HN 0.143 nan 8.250 nan 0.000 0.475 299 T N -3.840 110.362 114.554 -0.588 0.000 3.085 299 T HA 0.260 4.616 4.350 0.010 0.000 0.264 299 T C 1.001 175.409 174.700 -0.487 0.000 1.019 299 T CA 0.111 61.867 62.100 -0.573 0.000 0.910 299 T CB 0.794 69.091 68.868 -0.951 0.000 1.059 299 T HN 0.241 nan 8.240 nan 0.000 0.542 300 G N 1.288 109.848 108.800 -0.400 0.000 2.143 300 G HA2 -0.229 3.737 3.960 0.010 0.000 0.248 300 G HA3 -0.229 3.737 3.960 0.010 0.000 0.248 300 G C -0.178 174.510 174.900 -0.354 0.000 0.991 300 G CA 0.149 45.050 45.100 -0.332 0.000 0.689 300 G HN 0.751 nan 8.290 nan 0.000 0.522 301 H N -0.395 118.544 119.070 -0.218 0.000 2.499 301 H HA 0.649 5.212 4.556 0.011 0.000 0.352 301 H C 0.510 175.920 175.328 0.136 0.000 1.237 301 H CA -0.032 55.975 56.048 -0.068 0.000 1.343 301 H CB 1.005 30.621 29.762 -0.243 0.000 1.578 301 H HN 0.210 nan 8.280 nan 0.000 0.577 302 K N 1.470 122.052 120.400 0.303 0.000 2.156 302 K HA 0.346 4.672 4.320 0.010 0.000 0.271 302 K C -1.388 175.270 176.600 0.096 0.000 0.995 302 K CA -0.853 55.554 56.287 0.201 0.000 0.890 302 K CB 0.777 33.347 32.500 0.117 0.000 1.073 302 K HN 0.296 nan 8.250 nan 0.000 0.454 303 L N 4.483 125.590 121.223 -0.193 0.000 2.305 303 L HA 0.274 4.620 4.340 0.010 0.000 0.284 303 L C -0.896 175.668 176.870 -0.510 0.000 1.013 303 L CA -0.242 54.296 54.840 -0.504 0.000 0.819 303 L CB 1.548 42.842 42.059 -1.274 0.000 1.227 303 L HN 0.597 nan 8.230 nan 0.000 0.417 304 Q N 6.688 126.144 119.800 -0.574 0.000 2.313 304 Q HA 0.330 4.677 4.340 0.010 0.000 0.266 304 Q C -2.267 173.410 176.000 -0.537 0.000 0.989 304 Q CA -1.625 53.810 55.803 -0.612 0.000 0.890 304 Q CB 0.572 28.607 28.738 -1.171 0.000 1.200 304 Q HN 0.483 nan 8.270 nan 0.000 0.396 305 P HA 0.270 nan 4.420 nan 0.000 0.276 305 P C -2.534 174.641 177.300 -0.207 0.000 1.244 305 P CA -1.711 61.120 63.100 -0.447 0.000 0.801 305 P CB -0.017 31.547 31.700 -0.225 0.000 1.006 306 P HA 0.066 nan 4.420 nan 0.000 0.268 306 P C 0.070 177.364 177.300 -0.009 0.000 1.205 306 P CA 0.122 63.151 63.100 -0.119 0.000 0.771 306 P CB 0.206 31.720 31.700 -0.310 0.000 0.858 307 K N 2.637 122.973 120.400 -0.107 0.000 2.367 307 K HA 0.155 4.481 4.320 0.010 0.000 0.275 307 K C 0.778 177.342 176.600 -0.060 0.000 1.125 307 K CA 0.991 57.124 56.287 -0.257 0.000 1.133 307 K CB -1.188 30.823 32.500 -0.814 0.000 0.875 307 K HN 0.816 nan 8.250 nan 0.000 0.467 308 G N 3.036 111.862 108.800 0.043 0.000 2.173 308 G HA2 -0.167 3.800 3.960 0.010 0.000 0.142 308 G HA3 -0.167 3.800 3.960 0.010 0.000 0.142 308 G C -1.057 173.975 174.900 0.220 0.000 1.019 308 G CA -0.540 44.630 45.100 0.116 0.000 0.699 308 G HN 0.550 nan 8.290 nan 0.000 0.495 309 Y N -0.033 120.255 120.300 -0.021 0.000 2.669 309 Y HA 0.717 5.273 4.550 0.011 0.000 0.335 309 Y C -0.343 175.544 175.900 -0.023 0.000 1.116 309 Y CA -1.170 56.928 58.100 -0.004 0.000 1.081 309 Y CB 1.509 39.966 38.460 -0.005 0.000 1.297 309 Y HN -0.096 nan 8.280 nan 0.000 0.484 310 K N 1.220 121.713 120.400 0.155 0.000 2.323 310 K HA 0.228 4.554 4.320 0.010 0.000 0.259 310 K C 0.256 176.931 176.600 0.124 0.000 0.947 310 K CA -0.526 55.809 56.287 0.080 0.000 0.819 310 K CB 1.775 34.297 32.500 0.036 0.000 1.109 310 K HN 0.838 nan 8.250 nan 0.000 0.429 311 E N 1.312 121.530 120.200 0.031 0.000 2.204 311 E HA -0.219 4.137 4.350 0.010 0.000 0.195 311 E C 1.282 177.943 176.600 0.103 0.000 0.990 311 E CA 1.158 57.553 56.400 -0.008 0.000 0.821 311 E CB 0.161 29.791 29.700 -0.117 0.000 0.750 311 E HN 0.595 nan 8.360 nan 0.000 0.477 312 E N 1.552 121.799 120.200 0.079 0.000 2.160 312 E HA -0.213 4.144 4.350 0.010 0.000 0.195 312 E C 0.132 176.793 176.600 0.102 0.000 0.991 312 E CA 1.496 57.942 56.400 0.078 0.000 0.810 312 E CB 0.151 29.878 29.700 0.045 0.000 0.742 312 E HN 0.683 nan 8.360 nan 0.000 0.466 313 E N -0.551 119.726 120.200 0.128 0.000 3.568 313 E HA 0.277 4.633 4.350 0.010 0.000 0.213 313 E C -0.863 175.882 176.600 0.241 0.000 1.197 313 E CA -0.428 56.046 56.400 0.123 0.000 1.126 313 E CB -0.185 29.543 29.700 0.047 0.000 1.285 313 E HN 0.014 nan 8.360 nan 0.000 0.418 314 F N 1.844 121.853 119.950 0.098 0.000 2.561 314 F HA 0.643 5.177 4.527 0.010 0.000 0.313 314 F C -1.276 174.549 175.800 0.042 0.000 1.126 314 F CA -0.475 57.573 58.000 0.080 0.000 0.918 314 F CB 1.938 40.885 39.000 -0.087 0.000 1.199 314 F HN 0.211 nan 8.300 nan 0.000 0.444 315 S N 3.533 118.648 115.700 -0.974 0.000 2.548 315 S HA 0.296 4.773 4.470 0.010 0.000 0.276 315 S C -0.116 173.996 174.600 -0.814 0.000 1.129 315 S CA -0.879 56.965 58.200 -0.593 0.000 0.931 315 S CB 0.989 64.094 63.200 -0.157 0.000 1.068 315 S HN 0.940 nan 8.310 nan 0.000 0.480 316 W N 2.216 123.308 121.300 -0.347 0.000 2.352 316 W HA -0.166 4.499 4.660 0.008 0.000 0.322 316 W C 3.021 179.527 176.519 -0.020 0.000 1.208 316 W CA 2.432 59.732 57.345 -0.076 0.000 1.286 316 W CB -0.558 28.991 29.460 0.148 0.000 1.167 316 W HN 0.975 nan 8.180 nan 0.000 0.469 317 S N 0.069 115.928 115.700 0.266 0.000 2.390 317 S HA -0.465 4.011 4.470 0.010 0.000 0.234 317 S C 1.805 176.472 174.600 0.113 0.000 1.063 317 S CA 2.060 60.357 58.200 0.161 0.000 1.108 317 S CB -1.203 62.058 63.200 0.102 0.000 0.975 317 S HN 0.600 nan 8.310 nan 0.000 0.442 318 Q N -0.766 119.069 119.800 0.057 0.000 2.163 318 Q HA -0.113 4.233 4.340 0.010 0.000 0.198 318 Q C 2.100 178.143 176.000 0.070 0.000 0.954 318 Q CA 0.968 56.799 55.803 0.047 0.000 0.851 318 Q CB -0.377 28.377 28.738 0.027 0.000 0.928 318 Q HN 0.713 nan 8.270 nan 0.000 0.459 319 Y N 1.340 121.567 120.300 -0.122 0.000 2.224 319 Y HA -0.184 4.371 4.550 0.009 0.000 0.289 319 Y C 1.772 177.701 175.900 0.047 0.000 1.146 319 Y CA 1.431 59.467 58.100 -0.107 0.000 1.182 319 Y CB -0.220 38.041 38.460 -0.332 0.000 0.983 319 Y HN 0.112 nan 8.280 nan 0.000 0.524 320 L N -0.291 120.994 121.223 0.104 0.000 2.056 320 L HA -0.202 4.144 4.340 0.010 0.000 0.207 320 L C 2.777 179.646 176.870 -0.001 0.000 1.078 320 L CA 1.665 56.551 54.840 0.077 0.000 0.749 320 L CB -0.528 41.658 42.059 0.211 0.000 0.901 320 L HN 0.128 nan 8.230 nan 0.000 0.433 321 R N -0.404 120.109 120.500 0.022 0.000 2.075 321 R HA -0.174 4.173 4.340 0.010 0.000 0.232 321 R C 2.496 178.788 176.300 -0.014 0.000 1.126 321 R CA 1.685 57.793 56.100 0.012 0.000 0.963 321 R CB -0.231 30.086 30.300 0.029 0.000 0.858 321 R HN 0.161 nan 8.270 nan 0.000 0.435 322 S N -0.536 115.149 115.700 -0.025 0.000 2.442 322 S HA -0.091 4.386 4.470 0.010 0.000 0.236 322 S C 1.520 176.068 174.600 -0.086 0.000 1.007 322 S CA 1.710 59.897 58.200 -0.023 0.000 0.965 322 S CB -0.100 63.128 63.200 0.046 0.000 0.773 322 S HN 0.690 nan 8.310 nan 0.000 0.504 323 T N -2.137 112.310 114.554 -0.179 0.000 3.044 323 T HA 0.366 4.723 4.350 0.010 0.000 0.260 323 T C 0.454 175.102 174.700 -0.088 0.000 1.019 323 T CA -0.343 61.649 62.100 -0.181 0.000 0.921 323 T CB -0.270 68.380 68.868 -0.363 0.000 1.053 323 T HN 0.417 nan 8.240 nan 0.000 0.533 324 R N 0.628 121.096 120.500 -0.055 0.000 3.333 324 R HA -0.110 4.236 4.340 0.010 0.000 0.256 324 R C 0.155 176.450 176.300 -0.008 0.000 1.010 324 R CA 0.344 56.433 56.100 -0.018 0.000 0.680 324 R CB -2.312 27.981 30.300 -0.012 0.000 1.102 324 R HN 0.723 nan 8.270 nan 0.000 0.440 325 A N 0.142 122.961 122.820 -0.002 0.000 2.347 325 A HA 0.732 5.058 4.320 0.010 0.000 0.301 325 A C -0.486 177.133 177.584 0.058 0.000 1.163 325 A CA -0.709 51.346 52.037 0.029 0.000 0.860 325 A CB 1.270 20.294 19.000 0.040 0.000 1.367 325 A HN 0.125 nan 8.150 nan 0.000 0.461 326 Q N -0.320 119.520 119.800 0.066 0.000 2.365 326 Q HA 0.609 4.956 4.340 0.010 0.000 0.269 326 Q C -0.509 175.533 176.000 0.070 0.000 1.061 326 Q CA -0.604 55.235 55.803 0.059 0.000 0.816 326 Q CB 2.072 30.832 28.738 0.036 0.000 1.325 326 Q HN 0.889 nan 8.270 nan 0.000 0.446 327 A N 1.155 123.992 122.820 0.028 0.000 2.327 327 A HA 0.665 4.991 4.320 0.010 0.000 0.283 327 A C -0.033 177.554 177.584 0.004 0.000 1.127 327 A CA -0.206 51.809 52.037 -0.037 0.000 0.810 327 A CB 0.453 19.321 19.000 -0.220 0.000 1.066 327 A HN 0.750 nan 8.150 nan 0.000 0.492 328 A N 3.576 126.440 122.820 0.073 0.000 2.520 328 A HA 0.508 4.834 4.320 0.010 0.000 0.245 328 A C -2.279 175.350 177.584 0.076 0.000 1.072 328 A CA -0.892 51.199 52.037 0.091 0.000 0.761 328 A CB -0.727 18.451 19.000 0.297 0.000 1.004 328 A HN 0.614 nan 8.150 nan 0.000 0.499 329 P HA 0.033 nan 4.420 nan 0.000 0.265 329 P C 0.590 177.890 177.300 0.001 0.000 1.193 329 P CA -0.029 63.044 63.100 -0.046 0.000 0.765 329 P CB 0.603 32.240 31.700 -0.106 0.000 0.823 330 K N 3.652 124.132 120.400 0.133 0.000 2.362 330 K HA -0.183 4.144 4.320 0.010 0.000 0.200 330 K C 1.396 178.147 176.600 0.251 0.000 1.046 330 K CA 1.189 57.633 56.287 0.262 0.000 0.952 330 K CB -0.548 32.053 32.500 0.169 0.000 0.753 330 K HN 0.589 nan 8.250 nan 0.000 0.466 331 H N 1.113 120.256 119.070 0.121 0.000 2.561 331 H HA 0.016 4.579 4.556 0.011 0.000 0.278 331 H C 1.548 176.886 175.328 0.016 0.000 1.014 331 H CA 0.596 56.688 56.048 0.074 0.000 1.211 331 H CB -0.276 29.499 29.762 0.021 0.000 1.365 331 H HN 0.256 nan 8.280 nan 0.000 0.594 332 L N -0.282 120.687 121.223 -0.422 0.000 2.270 332 L HA 0.116 4.463 4.340 0.010 0.000 0.210 332 L C 0.343 177.014 176.870 -0.332 0.000 1.104 332 L CA 0.026 54.539 54.840 -0.545 0.000 0.804 332 L CB -0.208 41.136 42.059 -1.192 0.000 0.937 332 L HN -0.029 nan 8.230 nan 0.000 0.450 333 F N -0.061 119.877 119.950 -0.020 0.000 2.427 333 F HA 0.076 4.609 4.527 0.010 0.000 0.352 333 F C 1.351 177.194 175.800 0.072 0.000 1.100 333 F CA -0.388 57.643 58.000 0.053 0.000 1.191 333 F CB 0.771 39.792 39.000 0.036 0.000 1.128 333 F HN -0.265 nan 8.300 nan 0.000 0.533 334 V N -0.701 119.341 119.914 0.214 0.000 2.871 334 V HA 0.009 4.135 4.120 0.010 0.000 0.256 334 V C 0.661 176.860 176.094 0.175 0.000 1.082 334 V CA 0.938 63.341 62.300 0.172 0.000 1.105 334 V CB -0.133 31.766 31.823 0.126 0.000 0.713 334 V HN 0.592 nan 8.190 nan 0.000 0.473 335 S N 0.216 116.026 115.700 0.183 0.000 2.530 335 S HA 0.577 5.053 4.470 0.010 0.000 0.322 335 S C -0.044 174.659 174.600 0.173 0.000 1.085 335 S CA -0.494 57.808 58.200 0.170 0.000 1.096 335 S CB 1.300 64.588 63.200 0.146 0.000 0.988 335 S HN 0.620 nan 8.310 nan 0.000 0.466 336 Q N 2.319 122.161 119.800 0.069 0.000 2.028 336 Q HA 0.297 4.643 4.340 0.010 0.000 0.207 336 Q C -0.225 175.677 176.000 -0.162 0.000 0.776 336 Q CA -0.255 55.519 55.803 -0.048 0.000 1.015 336 Q CB 0.933 29.503 28.738 -0.281 0.000 1.215 336 Q HN 0.712 nan 8.270 nan 0.000 0.445 337 S N 1.019 116.737 115.700 0.031 0.000 3.783 337 S HA -0.169 4.307 4.470 0.010 0.000 0.360 337 S C 0.316 174.909 174.600 -0.012 0.000 1.006 337 S CA 0.596 58.823 58.200 0.045 0.000 1.115 337 S CB -1.059 62.160 63.200 0.033 0.000 0.893 337 S HN 0.533 nan 8.310 nan 0.000 0.475 338 H N -0.108 119.040 119.070 0.130 0.000 2.615 338 H HA 0.208 4.771 4.556 0.011 0.000 0.275 338 H C 1.541 176.925 175.328 0.094 0.000 0.981 338 H CA 0.920 57.025 56.048 0.097 0.000 1.252 338 H CB -0.094 29.727 29.762 0.098 0.000 1.447 338 H HN 0.674 nan 8.280 nan 0.000 0.498 339 S N 3.108 118.944 115.700 0.227 0.000 2.614 339 S HA 0.267 4.743 4.470 0.010 0.000 0.265 339 S C -2.188 172.500 174.600 0.147 0.000 1.303 339 S CA -1.237 57.065 58.200 0.171 0.000 1.000 339 S CB 1.127 64.424 63.200 0.161 0.000 0.935 339 S HN 0.059 nan 8.310 nan 0.000 0.551 340 P HA 0.267 nan 4.420 nan 0.000 0.268 340 P C -2.582 174.803 177.300 0.142 0.000 1.205 340 P CA -1.009 62.166 63.100 0.126 0.000 0.771 340 P CB -0.374 31.395 31.700 0.116 0.000 0.858 341 P HA 0.244 nan 4.420 nan 0.000 0.276 341 P C -2.395 175.013 177.300 0.180 0.000 1.244 341 P CA -2.060 61.141 63.100 0.168 0.000 0.801 341 P CB -0.553 31.238 31.700 0.152 0.000 1.006 342 P HA 0.075 nan 4.420 nan 0.000 0.264 342 P C -0.025 177.417 177.300 0.237 0.000 1.193 342 P CA 0.314 63.547 63.100 0.223 0.000 0.763 342 P CB 0.499 32.349 31.700 0.250 0.000 0.810 343 L N 2.705 124.079 121.223 0.251 0.000 2.462 343 L HA 0.195 4.542 4.340 0.010 0.000 0.272 343 L C 1.802 178.760 176.870 0.146 0.000 1.166 343 L CA 0.847 55.860 54.840 0.289 0.000 0.880 343 L CB -0.538 41.760 42.059 0.399 0.000 1.142 343 L HN 0.834 nan 8.230 nan 0.000 0.473 344 G N 2.853 111.670 108.800 0.028 0.000 2.179 344 G HA2 -0.305 3.661 3.960 0.010 0.000 0.260 344 G HA3 -0.305 3.661 3.960 0.010 0.000 0.260 344 G C -0.101 174.386 174.900 -0.689 0.000 0.977 344 G CA -0.385 44.404 45.100 -0.519 0.000 0.641 344 G HN 0.414 nan 8.290 nan 0.000 0.533 345 F N 1.544 121.269 119.950 -0.375 0.000 2.402 345 F HA 0.655 5.189 4.527 0.011 0.000 0.355 345 F C 0.496 176.138 175.800 -0.264 0.000 1.123 345 F CA -0.481 57.228 58.000 -0.484 0.000 1.021 345 F CB 1.738 40.232 39.000 -0.843 0.000 1.160 345 F HN 0.055 nan 8.300 nan 0.000 0.451 346 Q N 1.902 121.644 119.800 -0.097 0.000 2.397 346 Q HA 0.490 4.837 4.340 0.010 0.000 0.275 346 Q C -0.922 175.065 176.000 -0.023 0.000 1.090 346 Q CA -1.287 54.500 55.803 -0.027 0.000 0.809 346 Q CB 3.337 32.055 28.738 -0.033 0.000 1.362 346 Q HN 0.321 nan 8.270 nan 0.000 0.431 347 V N 1.515 121.438 119.914 0.016 0.000 2.644 347 V HA 0.047 4.173 4.120 0.010 0.000 0.305 347 V C 1.319 177.414 176.094 0.001 0.000 1.053 347 V CA 2.226 64.538 62.300 0.019 0.000 1.186 347 V CB 0.193 32.033 31.823 0.028 0.000 0.895 347 V HN 1.168 nan 8.190 nan 0.000 0.490 348 G N 3.685 112.490 108.800 0.007 0.000 2.254 348 G HA2 -0.225 3.741 3.960 0.010 0.000 0.225 348 G HA3 -0.225 3.741 3.960 0.010 0.000 0.225 348 G C 0.188 175.089 174.900 0.001 0.000 1.003 348 G CA 0.129 45.233 45.100 0.007 0.000 0.622 348 G HN 0.544 nan 8.290 nan 0.000 0.507 349 M N 0.854 120.436 119.600 -0.030 0.000 2.226 349 M HA 0.436 4.922 4.480 0.010 0.000 0.324 349 M C 0.640 176.938 176.300 -0.004 0.000 1.112 349 M CA 0.553 55.819 55.300 -0.058 0.000 1.176 349 M CB 0.660 33.164 32.600 -0.158 0.000 1.430 349 M HN 0.108 nan 8.290 nan 0.000 0.462 350 K N 2.185 122.591 120.400 0.009 0.000 2.281 350 K HA 0.893 5.219 4.320 0.010 0.000 0.242 350 K C -0.952 175.656 176.600 0.013 0.000 0.971 350 K CA -0.790 55.564 56.287 0.110 0.000 0.834 350 K CB 2.112 34.802 32.500 0.317 0.000 1.181 350 K HN 0.668 nan 8.250 nan 0.000 0.435 351 L N -2.725 118.572 121.223 0.124 0.000 2.963 351 L HA 0.541 4.887 4.340 0.010 0.000 0.273 351 L C -1.483 175.534 176.870 0.245 0.000 1.078 351 L CA -1.189 53.704 54.840 0.088 0.000 0.970 351 L CB 1.656 43.853 42.059 0.231 0.000 1.564 351 L HN 0.461 nan 8.230 nan 0.000 0.381 352 E N 0.292 120.614 120.200 0.204 0.000 2.183 352 E HA 0.787 5.143 4.350 0.010 0.000 0.271 352 E C -1.053 175.658 176.600 0.184 0.000 0.919 352 E CA -0.830 55.740 56.400 0.284 0.000 0.781 352 E CB 2.240 32.141 29.700 0.336 0.000 1.140 352 E HN 0.789 nan 8.360 nan 0.000 0.402 353 A N 2.159 125.105 122.820 0.210 0.000 2.486 353 A HA 0.475 4.801 4.320 0.010 0.000 0.300 353 A C -0.943 176.878 177.584 0.394 0.000 1.048 353 A CA -0.670 51.503 52.037 0.226 0.000 0.696 353 A CB 1.356 20.378 19.000 0.036 0.000 1.278 353 A HN 0.383 nan 8.150 nan 0.000 0.405 354 V N 2.544 122.679 119.914 0.369 0.000 2.470 354 V HA 0.118 4.245 4.120 0.010 0.000 0.276 354 V C 0.231 176.516 176.094 0.319 0.000 1.040 354 V CA -0.170 62.308 62.300 0.298 0.000 1.008 354 V CB 1.122 33.116 31.823 0.286 0.000 0.990 354 V HN 0.865 nan 8.190 nan 0.000 0.477 355 D N 4.985 125.409 120.400 0.041 0.000 2.367 355 D HA 0.074 4.720 4.640 0.010 0.000 0.255 355 D C 1.342 177.550 176.300 -0.152 0.000 1.300 355 D CA -0.079 53.768 54.000 -0.255 0.000 0.959 355 D CB 0.472 40.863 40.800 -0.681 0.000 1.064 355 D HN 0.444 nan 8.370 nan 0.000 0.509 356 R N 2.840 123.259 120.500 -0.136 0.000 2.303 356 R HA -0.101 4.246 4.340 0.010 0.000 0.225 356 R C 1.637 177.818 176.300 -0.199 0.000 1.114 356 R CA 0.806 56.711 56.100 -0.324 0.000 1.007 356 R CB 0.133 30.049 30.300 -0.640 0.000 0.861 356 R HN 0.492 nan 8.270 nan 0.000 0.471 357 M N -0.627 118.894 119.600 -0.131 0.000 2.394 357 M HA -0.001 4.485 4.480 0.010 0.000 0.266 357 M C 0.719 176.955 176.300 -0.107 0.000 1.098 357 M CA 1.178 56.431 55.300 -0.078 0.000 1.149 357 M CB 0.117 32.733 32.600 0.027 0.000 1.369 357 M HN 0.033 nan 8.290 nan 0.000 0.450 358 Q N -0.105 119.596 119.800 -0.165 0.000 3.064 358 Q HA 0.198 4.544 4.340 0.010 0.000 0.258 358 Q C -1.946 173.972 176.000 -0.136 0.000 0.972 358 Q CA -1.474 54.233 55.803 -0.158 0.000 0.761 358 Q CB 1.497 30.101 28.738 -0.223 0.000 1.281 358 Q HN -0.001 nan 8.270 nan 0.000 0.455 359 P HA -0.253 nan 4.420 nan 0.000 0.219 359 P C 1.050 178.343 177.300 -0.012 0.000 1.145 359 P CA 1.579 64.652 63.100 -0.045 0.000 0.813 359 P CB 0.226 31.898 31.700 -0.047 0.000 0.771 360 S N -2.175 113.502 115.700 -0.039 0.000 2.489 360 S HA 0.013 4.489 4.470 0.010 0.000 0.228 360 S C 0.707 175.296 174.600 -0.018 0.000 0.995 360 S CA 0.224 58.413 58.200 -0.019 0.000 0.934 360 S CB -0.826 62.352 63.200 -0.036 0.000 0.771 360 S HN 0.052 nan 8.310 nan 0.000 0.522 361 L N 2.375 123.561 121.223 -0.060 0.000 2.275 361 L HA 0.574 4.921 4.340 0.010 0.000 0.288 361 L C -0.980 175.884 176.870 -0.009 0.000 1.046 361 L CA -0.794 53.996 54.840 -0.083 0.000 0.805 361 L CB 1.705 43.629 42.059 -0.225 0.000 1.193 361 L HN 0.007 nan 8.230 nan 0.000 0.426 362 V N 2.496 122.446 119.914 0.061 0.000 2.444 362 V HA 0.454 4.580 4.120 0.010 0.000 0.294 362 V C -0.185 175.984 176.094 0.125 0.000 1.022 362 V CA -0.466 61.936 62.300 0.170 0.000 0.850 362 V CB 1.607 33.602 31.823 0.287 0.000 0.992 362 V HN 0.913 nan 8.190 nan 0.000 0.426 363 C N 3.294 122.704 119.300 0.184 0.000 2.913 363 C HA 0.679 5.145 4.460 0.010 0.000 0.322 363 C C 0.235 175.325 174.990 0.166 0.000 1.292 363 C CA -1.103 57.990 59.018 0.125 0.000 1.649 363 C CB 1.668 29.475 27.740 0.111 0.000 2.139 363 C HN 0.554 nan 8.230 nan 0.000 0.475 364 V N 2.095 122.000 119.914 -0.014 0.000 2.529 364 V HA 0.467 4.593 4.120 0.010 0.000 0.292 364 V C 0.643 176.807 176.094 0.117 0.000 1.028 364 V CA 0.853 63.134 62.300 -0.032 0.000 1.074 364 V CB 0.127 31.566 31.823 -0.640 0.000 0.958 364 V HN 1.147 nan 8.190 nan 0.000 0.481 365 A N 4.643 127.592 122.820 0.215 0.000 2.530 365 A HA 0.948 5.275 4.320 0.010 0.000 0.288 365 A C -0.507 177.155 177.584 0.130 0.000 1.172 365 A CA -0.597 51.447 52.037 0.012 0.000 0.733 365 A CB 2.131 20.953 19.000 -0.297 0.000 1.320 365 A HN 0.678 nan 8.150 nan 0.000 0.419 366 S N -1.066 114.660 115.700 0.044 0.000 2.595 366 S HA 0.594 5.070 4.470 0.010 0.000 0.281 366 S C -1.024 173.604 174.600 0.046 0.000 1.117 366 S CA -0.519 57.742 58.200 0.101 0.000 0.873 366 S CB 1.784 65.085 63.200 0.169 0.000 1.108 366 S HN 0.765 nan 8.310 nan 0.000 0.477 367 V N 2.715 122.655 119.914 0.042 0.000 2.385 367 V HA 0.311 4.437 4.120 0.010 0.000 0.269 367 V C 1.229 177.339 176.094 0.026 0.000 1.043 367 V CA -0.073 62.248 62.300 0.036 0.000 0.906 367 V CB 0.612 32.437 31.823 0.003 0.000 0.995 367 V HN 1.170 nan 8.190 nan 0.000 0.467 368 T N -0.689 113.861 114.554 -0.006 0.000 3.023 368 T HA 0.236 4.593 4.350 0.010 0.000 0.253 368 T C 0.157 174.866 174.700 0.016 0.000 1.038 368 T CA -0.045 62.047 62.100 -0.014 0.000 0.962 368 T CB 0.372 69.195 68.868 -0.074 0.000 1.018 368 T HN 0.557 nan 8.240 nan 0.000 0.521 369 D N -0.084 120.323 120.400 0.012 0.000 2.654 369 D HA 0.506 5.152 4.640 0.010 0.000 0.231 369 D C -1.870 174.572 176.300 0.236 0.000 1.239 369 D CA -0.470 53.627 54.000 0.162 0.000 0.790 369 D CB 2.557 43.496 40.800 0.232 0.000 1.480 369 D HN -0.005 nan 8.370 nan 0.000 0.442 370 V N 1.883 122.049 119.914 0.419 0.000 2.612 370 V HA 0.558 4.684 4.120 0.010 0.000 0.301 370 V C -0.602 175.818 176.094 0.543 0.000 1.059 370 V CA -0.670 61.907 62.300 0.462 0.000 0.886 370 V CB 1.861 33.861 31.823 0.294 0.000 1.007 370 V HN 0.437 nan 8.190 nan 0.000 0.426 371 V N 5.178 125.456 119.914 0.607 0.000 2.686 371 V HA 0.492 4.619 4.120 0.010 0.000 0.306 371 V C 0.356 176.637 176.094 0.310 0.000 1.065 371 V CA -0.059 62.514 62.300 0.455 0.000 0.894 371 V CB 1.637 33.704 31.823 0.406 0.000 1.004 371 V HN 1.138 nan 8.190 nan 0.000 0.424 372 D N 4.705 125.257 120.400 0.253 0.000 3.740 372 D HA -0.315 4.331 4.640 0.010 0.000 0.147 372 D C 0.983 177.403 176.300 0.199 0.000 0.885 372 D CA 1.897 56.015 54.000 0.197 0.000 1.051 372 D CB -0.955 39.943 40.800 0.162 0.000 0.480 372 D HN 1.016 nan 8.370 nan 0.000 0.469 373 S N 0.227 116.030 115.700 0.172 0.000 2.583 373 S HA 0.438 4.914 4.470 0.010 0.000 0.239 373 S C 0.736 175.442 174.600 0.176 0.000 0.966 373 S CA -0.456 57.846 58.200 0.170 0.000 0.973 373 S CB 0.325 63.605 63.200 0.134 0.000 0.794 373 S HN 0.512 nan 8.310 nan 0.000 0.463 374 R N 0.317 120.951 120.500 0.223 0.000 2.919 374 R HA 0.784 5.131 4.340 0.010 0.000 0.260 374 R C -1.259 175.295 176.300 0.422 0.000 1.067 374 R CA -0.935 55.284 56.100 0.198 0.000 1.003 374 R CB 1.304 31.711 30.300 0.178 0.000 1.192 374 R HN 0.415 nan 8.270 nan 0.000 0.488 375 F N -1.023 119.068 119.950 0.235 0.000 2.626 375 F HA 0.574 5.108 4.527 0.012 0.000 0.311 375 F C -1.440 174.189 175.800 -0.285 0.000 1.088 375 F CA -1.534 56.501 58.000 0.058 0.000 0.949 375 F CB 0.852 39.808 39.000 -0.073 0.000 1.322 375 F HN 0.185 nan 8.300 nan 0.000 0.461 376 L N 2.773 123.674 121.223 -0.536 0.000 2.264 376 L HA 0.673 5.020 4.340 0.010 0.000 0.289 376 L C -0.994 175.657 176.870 -0.365 0.000 1.044 376 L CA -0.615 53.680 54.840 -0.909 0.000 0.807 376 L CB 1.321 42.617 42.059 -1.272 0.000 1.192 376 L HN 0.606 nan 8.230 nan 0.000 0.425 377 V N 5.817 125.468 119.914 -0.439 0.000 2.406 377 V HA 0.310 4.436 4.120 0.010 0.000 0.272 377 V C -0.089 175.710 176.094 -0.492 0.000 1.043 377 V CA -0.484 61.548 62.300 -0.447 0.000 0.915 377 V CB 0.786 32.166 31.823 -0.739 0.000 0.988 377 V HN 0.766 nan 8.190 nan 0.000 0.466 378 H N 4.837 123.637 119.070 -0.449 0.000 2.572 378 H HA 0.461 5.023 4.556 0.010 0.000 0.359 378 H C -1.559 173.547 175.328 -0.369 0.000 1.134 378 H CA -0.885 54.981 56.048 -0.302 0.000 1.187 378 H CB 1.592 31.297 29.762 -0.094 0.000 1.597 378 H HN 0.475 nan 8.280 nan 0.000 0.524 379 F N 2.936 122.549 119.950 -0.562 0.000 2.375 379 F HA 0.087 4.620 4.527 0.010 0.000 0.362 379 F C 0.304 175.921 175.800 -0.304 0.000 1.129 379 F CA -0.662 57.149 58.000 -0.315 0.000 1.154 379 F CB 0.395 39.247 39.000 -0.248 0.000 1.205 379 F HN 0.509 nan 8.300 nan 0.000 0.513 380 D N 2.866 123.279 120.400 0.021 0.000 2.772 380 D HA -0.145 4.501 4.640 0.010 0.000 0.227 380 D C 0.982 177.331 176.300 0.082 0.000 1.114 380 D CA 1.170 55.238 54.000 0.113 0.000 0.832 380 D CB -0.015 40.887 40.800 0.171 0.000 1.154 380 D HN 0.586 nan 8.370 nan 0.000 0.514 381 N N 0.490 119.249 118.700 0.098 0.000 2.778 381 N HA -0.213 4.533 4.740 0.010 0.000 0.249 381 N C -1.063 174.355 175.510 -0.153 0.000 1.069 381 N CA 0.898 53.933 53.050 -0.026 0.000 0.831 381 N CB -0.795 37.607 38.487 -0.142 0.000 1.142 381 N HN 0.513 nan 8.380 nan 0.000 0.573 382 W N 0.063 121.410 121.300 0.077 0.000 2.767 382 W HA 0.486 5.152 4.660 0.010 0.000 0.375 382 W C 0.797 177.466 176.519 0.251 0.000 1.461 382 W CA -0.511 56.903 57.345 0.114 0.000 1.415 382 W CB 0.097 29.582 29.460 0.041 0.000 1.581 382 W HN -0.120 nan 8.180 nan 0.000 0.672 383 D N 1.142 121.910 120.400 0.613 0.000 2.372 383 D HA -0.081 4.566 4.640 0.010 0.000 0.243 383 D C 1.103 177.692 176.300 0.482 0.000 1.121 383 D CA 0.232 54.506 54.000 0.458 0.000 0.898 383 D CB 0.831 41.839 40.800 0.347 0.000 1.202 383 D HN 0.491 nan 8.370 nan 0.000 0.428 384 D N 1.485 122.118 120.400 0.388 0.000 2.378 384 D HA -0.171 4.475 4.640 0.010 0.000 0.222 384 D C 1.029 177.475 176.300 0.244 0.000 0.980 384 D CA 0.645 54.860 54.000 0.358 0.000 0.907 384 D CB -0.064 40.880 40.800 0.240 0.000 0.899 384 D HN 0.267 nan 8.370 nan 0.000 0.527 385 T N -1.072 113.555 114.554 0.122 0.000 3.284 385 T HA -0.026 4.331 4.350 0.010 0.000 0.252 385 T C 0.078 174.614 174.700 -0.273 0.000 1.144 385 T CA 0.197 62.203 62.100 -0.157 0.000 1.021 385 T CB -0.395 68.288 68.868 -0.309 0.000 0.984 385 T HN 0.187 nan 8.240 nan 0.000 0.545 386 Y N 0.075 120.450 120.300 0.124 0.000 2.527 386 Y HA 0.351 4.909 4.550 0.012 0.000 0.247 386 Y C 0.547 176.635 175.900 0.313 0.000 1.138 386 Y CA -1.234 56.929 58.100 0.105 0.000 1.228 386 Y CB 0.429 38.844 38.460 -0.076 0.000 1.252 386 Y HN 0.162 nan 8.280 nan 0.000 0.531 387 D N 0.679 121.306 120.400 0.378 0.000 2.368 387 D HA 0.192 4.838 4.640 0.010 0.000 0.240 387 D C -0.526 175.880 176.300 0.177 0.000 1.169 387 D CA 0.632 54.748 54.000 0.193 0.000 0.906 387 D CB 0.542 41.413 40.800 0.118 0.000 1.187 387 D HN 0.227 nan 8.370 nan 0.000 0.435 388 Y N -2.881 117.419 120.300 0.000 0.000 2.558 388 Y HA 0.505 5.061 4.550 0.010 0.000 0.333 388 Y C -1.589 174.224 175.900 -0.145 0.000 1.125 388 Y CA -1.669 56.422 58.100 -0.016 0.000 1.039 388 Y CB 0.187 38.666 38.460 0.032 0.000 1.331 388 Y HN 0.257 nan 8.280 nan 0.000 0.456 389 W N 2.460 123.834 121.300 0.122 0.000 2.251 389 W HA 0.608 5.274 4.660 0.010 0.000 0.329 389 W C 0.082 176.560 176.519 -0.069 0.000 1.234 389 W CA 0.421 57.747 57.345 -0.032 0.000 1.228 389 W CB 1.521 30.960 29.460 -0.036 0.000 1.135 389 W HN 1.063 nan 8.180 nan 0.000 0.576 390 C N 0.420 119.638 119.300 -0.136 0.000 3.253 390 C HA 0.722 5.189 4.460 0.010 0.000 0.362 390 C C -0.982 173.584 174.990 -0.706 0.000 1.487 390 C CA -0.974 57.875 59.018 -0.280 0.000 1.179 390 C CB 1.026 28.678 27.740 -0.147 0.000 1.660 390 C HN 0.744 nan 8.230 nan 0.000 0.438 391 D N -0.799 119.308 120.400 -0.488 0.000 2.553 391 D HA 0.699 5.345 4.640 0.010 0.000 0.249 391 D C -2.484 173.687 176.300 -0.215 0.000 1.062 391 D CA -1.524 52.254 54.000 -0.371 0.000 1.085 391 D CB 0.663 41.397 40.800 -0.109 0.000 1.350 391 D HN 0.258 nan 8.370 nan 0.000 0.575 392 P HA -0.101 nan 4.420 nan 0.000 0.221 392 P C 0.864 178.190 177.300 0.044 0.000 1.145 392 P CA 1.384 64.452 63.100 -0.052 0.000 0.795 392 P CB 0.012 31.757 31.700 0.074 0.000 0.775 393 S N -2.796 112.915 115.700 0.018 0.000 2.575 393 S HA 0.090 4.566 4.470 0.010 0.000 0.215 393 S C 0.973 175.542 174.600 -0.053 0.000 0.966 393 S CA -0.370 57.841 58.200 0.018 0.000 0.911 393 S CB -0.875 62.341 63.200 0.026 0.000 0.780 393 S HN 0.019 nan 8.310 nan 0.000 0.514 394 S N 3.754 119.414 115.700 -0.065 0.000 2.546 394 S HA 0.159 4.635 4.470 0.010 0.000 0.290 394 S C -1.251 173.193 174.600 -0.261 0.000 1.290 394 S CA -0.934 57.190 58.200 -0.126 0.000 1.069 394 S CB 0.717 63.902 63.200 -0.024 0.000 0.846 394 S HN 0.332 nan 8.310 nan 0.000 0.495 395 P HA 0.073 nan 4.420 nan 0.000 0.249 395 P C -0.106 176.756 177.300 -0.730 0.000 1.229 395 P CA 0.411 63.074 63.100 -0.729 0.000 0.788 395 P CB -0.092 30.872 31.700 -1.227 0.000 1.072 396 Y N 0.815 120.975 120.300 -0.233 0.000 2.457 396 Y HA 0.271 4.827 4.550 0.011 0.000 0.263 396 Y C 1.544 177.320 175.900 -0.206 0.000 1.164 396 Y CA -0.636 57.363 58.100 -0.168 0.000 1.274 396 Y CB -0.205 38.218 38.460 -0.063 0.000 1.097 396 Y HN -0.022 nan 8.280 nan 0.000 0.523 397 I N -2.847 117.566 120.570 -0.262 0.000 2.740 397 I HA 0.633 4.809 4.170 0.010 0.000 0.303 397 I C -0.714 174.989 176.117 -0.690 0.000 1.044 397 I CA -0.880 60.309 61.300 -0.185 0.000 1.064 397 I CB 2.455 40.614 38.000 0.265 0.000 1.249 397 I HN -0.163 nan 8.210 nan 0.000 0.433 398 H N 1.891 120.803 119.070 -0.264 0.000 3.016 398 H HA 0.497 5.059 4.556 0.011 0.000 0.362 398 H C -2.788 172.035 175.328 -0.842 0.000 1.233 398 H CA -1.474 54.106 56.048 -0.779 0.000 1.124 398 H CB 2.431 31.529 29.762 -1.107 0.000 1.850 398 H HN 0.454 nan 8.280 nan 0.000 0.549 399 P HA 0.026 nan 4.420 nan 0.000 0.274 399 P C 0.140 177.264 177.300 -0.293 0.000 1.246 399 P CA -0.416 62.260 63.100 -0.706 0.000 0.795 399 P CB 1.078 32.404 31.700 -0.623 0.000 1.006 400 V N 1.333 121.021 119.914 -0.376 0.000 2.617 400 V HA 0.197 4.324 4.120 0.010 0.000 0.304 400 V C 1.815 177.693 176.094 -0.360 0.000 1.040 400 V CA 2.248 64.147 62.300 -0.667 0.000 1.149 400 V CB -0.575 30.612 31.823 -1.061 0.000 0.914 400 V HN 1.102 nan 8.190 nan 0.000 0.487 401 G N 4.123 112.814 108.800 -0.183 0.000 2.194 401 G HA2 -0.319 3.648 3.960 0.010 0.000 0.236 401 G HA3 -0.319 3.648 3.960 0.010 0.000 0.236 401 G C 0.540 175.503 174.900 0.105 0.000 0.987 401 G CA 0.600 45.716 45.100 0.027 0.000 0.635 401 G HN 0.881 nan 8.290 nan 0.000 0.520 402 W N 0.765 122.023 121.300 -0.071 0.000 2.335 402 W HA -0.079 4.587 4.660 0.011 0.000 0.311 402 W C 2.571 179.049 176.519 -0.068 0.000 1.213 402 W CA 2.747 60.031 57.345 -0.102 0.000 1.274 402 W CB -0.671 28.693 29.460 -0.160 0.000 1.148 402 W HN 0.344 nan 8.180 nan 0.000 0.498 403 C N -0.054 119.365 119.300 0.197 0.000 2.413 403 C HA -0.255 4.211 4.460 0.010 0.000 0.276 403 C C 2.726 177.645 174.990 -0.119 0.000 1.248 403 C CA 1.740 60.753 59.018 -0.009 0.000 1.742 403 C CB -1.477 26.382 27.740 0.198 0.000 2.017 403 C HN 0.570 nan 8.230 nan 0.000 0.481 404 Q N 0.772 120.568 119.800 -0.007 0.000 2.050 404 Q HA -0.207 4.139 4.340 0.010 0.000 0.202 404 Q C 2.077 178.014 176.000 -0.106 0.000 0.980 404 Q CA 1.625 57.418 55.803 -0.016 0.000 0.840 404 Q CB -0.087 28.688 28.738 0.062 0.000 0.898 404 Q HN 0.620 nan 8.270 nan 0.000 0.424 405 K N -0.459 119.845 120.400 -0.161 0.000 2.362 405 K HA -0.084 4.243 4.320 0.010 0.000 0.200 405 K C 1.708 178.119 176.600 -0.314 0.000 1.046 405 K CA 0.713 56.877 56.287 -0.204 0.000 0.952 405 K CB 0.251 32.634 32.500 -0.194 0.000 0.753 405 K HN 0.256 nan 8.250 nan 0.000 0.466 406 Q N -0.694 118.822 119.800 -0.473 0.000 2.282 406 Q HA 0.086 4.432 4.340 0.010 0.000 0.206 406 Q C 0.855 176.659 176.000 -0.325 0.000 0.878 406 Q CA 0.524 56.005 55.803 -0.537 0.000 0.944 406 Q CB 1.265 29.380 28.738 -1.038 0.000 1.100 406 Q HN 0.465 nan 8.270 nan 0.000 0.509 407 G N 1.940 110.605 108.800 -0.226 0.000 2.179 407 G HA2 -0.298 3.668 3.960 0.010 0.000 0.257 407 G HA3 -0.298 3.668 3.960 0.010 0.000 0.257 407 G C -0.082 174.745 174.900 -0.121 0.000 1.010 407 G CA 0.510 45.527 45.100 -0.138 0.000 0.736 407 G HN 0.242 nan 8.290 nan 0.000 0.513 408 K N 0.235 120.546 120.400 -0.148 0.000 2.118 408 K HA 0.521 4.848 4.320 0.010 0.000 0.254 408 K C -2.612 173.974 176.600 -0.023 0.000 0.961 408 K CA -2.080 54.157 56.287 -0.084 0.000 0.876 408 K CB 1.570 34.012 32.500 -0.097 0.000 1.077 408 K HN -0.035 nan 8.250 nan 0.000 0.440 409 P HA 0.072 nan 4.420 nan 0.000 0.276 409 P C -1.213 176.104 177.300 0.028 0.000 1.235 409 P CA -0.473 62.631 63.100 0.008 0.000 0.772 409 P CB 0.446 32.144 31.700 -0.003 0.000 0.871 410 L N 3.907 125.142 121.223 0.020 0.000 2.282 410 L HA 0.399 4.746 4.340 0.010 0.000 0.288 410 L C -0.252 176.557 176.870 -0.101 0.000 1.033 410 L CA 0.167 55.012 54.840 0.007 0.000 0.807 410 L CB 1.023 43.106 42.059 0.040 0.000 1.209 410 L HN 0.240 nan 8.230 nan 0.000 0.423 411 T N 7.728 122.218 114.554 -0.106 0.000 2.729 411 T HA 0.361 4.717 4.350 0.010 0.000 0.296 411 T C -2.402 172.130 174.700 -0.280 0.000 0.928 411 T CA -0.763 61.254 62.100 -0.140 0.000 1.045 411 T CB 0.558 69.362 68.868 -0.106 0.000 0.902 411 T HN 0.511 nan 8.240 nan 0.000 0.500 412 P HA 0.336 nan 4.420 nan 0.000 0.277 412 P C -2.808 174.273 177.300 -0.366 0.000 1.271 412 P CA -2.030 60.587 63.100 -0.806 0.000 0.795 412 P CB -0.294 30.904 31.700 -0.835 0.000 1.101 413 P HA 0.025 nan 4.420 nan 0.000 0.266 413 P C 0.009 177.150 177.300 -0.265 0.000 1.193 413 P CA 0.309 63.276 63.100 -0.222 0.000 0.770 413 P CB 0.086 31.643 31.700 -0.238 0.000 0.836 414 Q N 2.579 121.918 119.800 -0.768 0.000 2.286 414 Q HA -0.090 4.256 4.340 0.010 0.000 0.290 414 Q C -0.066 175.674 176.000 -0.433 0.000 1.049 414 Q CA 0.466 55.673 55.803 -0.994 0.000 0.923 414 Q CB -0.251 27.329 28.738 -1.930 0.000 1.183 414 Q HN 0.446 nan 8.270 nan 0.000 0.383 415 D N 1.696 121.938 120.400 -0.263 0.000 3.059 415 D HA -0.277 4.370 4.640 0.010 0.000 0.220 415 D C -0.838 175.428 176.300 -0.057 0.000 1.169 415 D CA 0.871 54.790 54.000 -0.135 0.000 0.902 415 D CB -1.694 39.018 40.800 -0.147 0.000 1.116 415 D HN 0.612 nan 8.370 nan 0.000 0.417 416 Y N 2.080 122.296 120.300 -0.140 0.000 2.717 416 Y HA 0.188 4.744 4.550 0.010 0.000 0.330 416 Y C -1.651 174.227 175.900 -0.037 0.000 1.217 416 Y CA -1.196 56.859 58.100 -0.075 0.000 1.506 416 Y CB 0.593 39.002 38.460 -0.085 0.000 1.268 416 Y HN -0.096 nan 8.280 nan 0.000 0.561 417 P HA -0.011 nan 4.420 nan 0.000 0.267 417 P C -0.569 176.617 177.300 -0.191 0.000 1.209 417 P CA 0.304 63.220 63.100 -0.306 0.000 0.763 417 P CB 0.665 32.164 31.700 -0.335 0.000 0.816 418 D N 3.560 123.929 120.400 -0.052 0.000 2.760 418 D HA -0.121 4.525 4.640 0.010 0.000 0.244 418 D C -1.534 174.837 176.300 0.119 0.000 1.123 418 D CA 0.161 54.172 54.000 0.019 0.000 0.719 418 D CB -1.175 39.626 40.800 0.003 0.000 1.045 418 D HN 0.210 nan 8.370 nan 0.000 0.426 419 P HA -0.198 nan 4.420 nan 0.000 0.219 419 P C 0.760 178.142 177.300 0.136 0.000 1.161 419 P CA 2.211 65.407 63.100 0.160 0.000 0.909 419 P CB -0.025 31.720 31.700 0.076 0.000 0.793 420 D N -2.512 117.942 120.400 0.089 0.000 2.363 420 D HA -0.047 4.599 4.640 0.010 0.000 0.226 420 D C 0.424 176.779 176.300 0.091 0.000 1.020 420 D CA 0.454 54.499 54.000 0.075 0.000 0.892 420 D CB -1.086 39.740 40.800 0.044 0.000 0.900 420 D HN 0.289 nan 8.370 nan 0.000 0.531 421 N N -0.590 118.183 118.700 0.121 0.000 2.328 421 N HA 0.170 4.917 4.740 0.010 0.000 0.247 421 N C -0.461 175.125 175.510 0.125 0.000 1.165 421 N CA -0.509 52.601 53.050 0.100 0.000 0.873 421 N CB 0.304 38.832 38.487 0.070 0.000 1.125 421 N HN 0.085 nan 8.380 nan 0.000 0.513 425 E N 1.530 121.859 120.200 0.215 0.000 2.097 425 E HA -0.302 4.055 4.350 0.010 0.000 0.196 425 E C 1.739 178.388 176.600 0.082 0.000 1.000 425 E CA 1.911 58.385 56.400 0.125 0.000 0.804 425 E CB 0.103 29.847 29.700 0.073 0.000 0.740 425 E HN 0.067 nan 8.360 nan 0.000 0.454 426 K N -0.454 119.959 120.400 0.022 0.000 2.001 426 K HA -0.192 4.134 4.320 0.010 0.000 0.208 426 K C 2.084 178.731 176.600 0.078 0.000 1.048 426 K CA 1.426 57.725 56.287 0.019 0.000 0.932 426 K CB -0.490 31.992 32.500 -0.030 0.000 0.715 426 K HN 0.150 nan 8.250 nan 0.000 0.437 427 Y N 1.147 121.369 120.300 -0.129 0.000 2.165 427 Y HA -0.172 4.384 4.550 0.010 0.000 0.286 427 Y C 1.500 177.468 175.900 0.114 0.000 1.155 427 Y CA 1.564 59.643 58.100 -0.034 0.000 1.164 427 Y CB -0.165 38.167 38.460 -0.214 0.000 0.978 427 Y HN 0.027 nan 8.280 nan 0.000 0.513 428 L N -0.252 121.065 121.223 0.156 0.000 2.093 428 L HA -0.183 4.164 4.340 0.010 0.000 0.208 428 L C 2.515 179.386 176.870 0.002 0.000 1.085 428 L CA 1.805 56.688 54.840 0.072 0.000 0.755 428 L CB -0.552 41.593 42.059 0.144 0.000 0.904 428 L HN 0.253 nan 8.230 nan 0.000 0.435 429 E N 0.557 120.772 120.200 0.025 0.000 2.072 429 E HA -0.211 4.145 4.350 0.010 0.000 0.190 429 E C 1.939 178.537 176.600 -0.003 0.000 0.982 429 E CA 1.018 57.426 56.400 0.012 0.000 0.803 429 E CB 0.152 29.867 29.700 0.024 0.000 0.755 429 E HN 0.515 nan 8.360 nan 0.000 0.453 430 E N -0.333 119.868 120.200 0.000 0.000 2.110 430 E HA -0.155 4.202 4.350 0.010 0.000 0.193 430 E C 2.065 178.638 176.600 -0.046 0.000 0.988 430 E CA 1.733 58.135 56.400 0.003 0.000 0.804 430 E CB -0.032 29.712 29.700 0.074 0.000 0.745 430 E HN 0.383 nan 8.360 nan 0.000 0.458 431 T N -3.321 111.154 114.554 -0.131 0.000 3.057 431 T HA 0.234 4.590 4.350 0.010 0.000 0.254 431 T C 1.624 176.277 174.700 -0.078 0.000 1.094 431 T CA 0.371 62.386 62.100 -0.142 0.000 1.088 431 T CB 0.533 69.225 68.868 -0.294 0.000 0.934 431 T HN 0.274 nan 8.240 nan 0.000 0.497 432 G N 1.538 110.304 108.800 -0.057 0.000 2.168 432 G HA2 -0.065 3.901 3.960 0.010 0.000 0.257 432 G HA3 -0.065 3.901 3.960 0.010 0.000 0.257 432 G C 0.271 175.154 174.900 -0.029 0.000 0.997 432 G CA 0.094 45.176 45.100 -0.031 0.000 0.708 432 G HN 1.186 nan 8.290 nan 0.000 0.520 433 A N -0.449 122.347 122.820 -0.040 0.000 2.286 433 A HA 0.841 5.167 4.320 0.010 0.000 0.286 433 A C 0.674 178.250 177.584 -0.013 0.000 1.097 433 A CA 0.600 52.623 52.037 -0.024 0.000 0.821 433 A CB 0.942 19.930 19.000 -0.019 0.000 1.076 433 A HN 0.876 nan 8.150 nan 0.000 0.490 434 S N -0.257 115.428 115.700 -0.025 0.000 2.617 434 S HA 0.629 5.105 4.470 0.010 0.000 0.283 434 S C 0.317 174.874 174.600 -0.071 0.000 1.189 434 S CA -0.077 58.096 58.200 -0.044 0.000 1.036 434 S CB 1.474 64.641 63.200 -0.056 0.000 1.014 434 S HN 1.186 nan 8.310 nan 0.000 0.522 435 A N 1.857 124.613 122.820 -0.107 0.000 2.327 435 A HA 0.551 4.877 4.320 0.010 0.000 0.283 435 A C -0.021 177.445 177.584 -0.196 0.000 1.127 435 A CA -0.547 51.386 52.037 -0.172 0.000 0.810 435 A CB 0.140 18.997 19.000 -0.238 0.000 1.066 435 A HN 0.638 nan 8.150 nan 0.000 0.492 436 V N 4.753 124.530 119.914 -0.228 0.000 2.617 436 V HA 0.098 4.224 4.120 0.010 0.000 0.304 436 V C -1.566 174.330 176.094 -0.330 0.000 1.040 436 V CA -0.514 61.535 62.300 -0.418 0.000 1.149 436 V CB 0.271 31.740 31.823 -0.589 0.000 0.914 436 V HN 0.856 nan 8.190 nan 0.000 0.487 437 P HA 0.095 nan 4.420 nan 0.000 0.271 437 P C 0.855 177.945 177.300 -0.350 0.000 1.216 437 P CA -0.041 62.817 63.100 -0.403 0.000 0.776 437 P CB 0.728 32.122 31.700 -0.509 0.000 0.881 438 T N 1.543 116.047 114.554 -0.083 0.000 2.759 438 T HA -0.135 4.222 4.350 0.010 0.000 0.269 438 T C 1.480 176.265 174.700 0.142 0.000 1.042 438 T CA 1.516 63.667 62.100 0.083 0.000 1.140 438 T CB -0.540 68.367 68.868 0.066 0.000 0.864 438 T HN 0.649 nan 8.240 nan 0.000 0.455 439 W N 1.649 123.005 121.300 0.093 0.000 2.468 439 W HA 0.189 4.855 4.660 0.011 0.000 0.262 439 W C 1.956 178.512 176.519 0.062 0.000 1.241 439 W CA 0.462 57.851 57.345 0.073 0.000 1.232 439 W CB -0.801 28.677 29.460 0.029 0.000 1.124 439 W HN 0.246 nan 8.180 nan 0.000 0.597 440 A N 0.833 123.224 122.820 -0.715 0.000 2.066 440 A HA 0.034 4.360 4.320 0.010 0.000 0.218 440 A C 0.378 177.813 177.584 -0.248 0.000 1.157 440 A CA 0.276 51.831 52.037 -0.803 0.000 0.670 440 A CB -1.088 16.963 19.000 -1.582 0.000 0.804 440 A HN 0.166 nan 8.150 nan 0.000 0.453 441 F N 0.782 120.706 119.950 -0.043 0.000 2.444 441 F HA 0.322 4.855 4.527 0.010 0.000 0.360 441 F C 0.635 176.504 175.800 0.116 0.000 1.106 441 F CA 0.198 58.259 58.000 0.102 0.000 1.170 441 F CB 0.917 39.941 39.000 0.040 0.000 1.113 441 F HN -0.033 nan 8.300 nan 0.000 0.521 442 K N 3.523 124.073 120.400 0.250 0.000 2.877 442 K HA 0.243 4.569 4.320 0.010 0.000 0.176 442 K C -0.690 175.993 176.600 0.138 0.000 1.075 442 K CA -0.522 55.878 56.287 0.188 0.000 0.939 442 K CB 1.692 34.294 32.500 0.170 0.000 1.237 442 K HN 0.427 nan 8.250 nan 0.000 0.607 443 V N 3.005 122.996 119.914 0.129 0.000 2.720 443 V HA -0.062 4.064 4.120 0.010 0.000 0.307 443 V C 0.669 176.800 176.094 0.061 0.000 1.071 443 V CA 0.175 62.508 62.300 0.055 0.000 1.199 443 V CB 0.019 31.863 31.823 0.036 0.000 0.900 443 V HN 0.642 nan 8.190 nan 0.000 0.494 444 R N 6.203 126.719 120.500 0.027 0.000 2.679 444 R HA 0.450 4.797 4.340 0.010 0.000 0.269 444 R C -2.548 173.840 176.300 0.147 0.000 1.076 444 R CA -1.358 54.787 56.100 0.074 0.000 1.160 444 R CB -0.291 30.044 30.300 0.058 0.000 1.054 444 R HN 0.489 nan 8.270 nan 0.000 0.507 445 P HA 0.243 nan 4.420 nan 0.000 0.274 445 P C -2.440 174.926 177.300 0.109 0.000 1.231 445 P CA -1.371 61.791 63.100 0.103 0.000 0.790 445 P CB 0.155 31.891 31.700 0.059 0.000 0.951 446 P HA 0.028 nan 4.420 nan 0.000 0.269 446 P C -0.303 176.922 177.300 -0.125 0.000 1.215 446 P CA 0.166 63.127 63.100 -0.231 0.000 0.780 446 P CB 0.052 31.543 31.700 -0.349 0.000 0.898 447 H N -1.533 117.541 119.070 0.007 0.000 2.730 447 H HA 0.317 4.880 4.556 0.011 0.000 0.376 447 H C 0.166 175.497 175.328 0.006 0.000 1.299 447 H CA -0.243 55.838 56.048 0.056 0.000 1.447 447 H CB 0.062 29.950 29.762 0.210 0.000 1.493 447 H HN 0.109 nan 8.280 nan 0.000 0.619 448 S N 0.437 116.225 115.700 0.146 0.000 2.601 448 S HA 0.190 4.666 4.470 0.010 0.000 0.244 448 S C -0.675 173.947 174.600 0.036 0.000 1.001 448 S CA -0.535 57.679 58.200 0.023 0.000 0.984 448 S CB -0.501 62.645 63.200 -0.091 0.000 0.842 448 S HN 0.389 nan 8.310 nan 0.000 0.474 449 F N 2.072 122.184 119.950 0.269 0.000 2.484 449 F HA 0.317 4.851 4.527 0.012 0.000 0.360 449 F C 0.389 176.241 175.800 0.086 0.000 1.101 449 F CA -0.142 57.879 58.000 0.035 0.000 1.251 449 F CB 0.394 39.263 39.000 -0.219 0.000 1.132 449 F HN 0.013 nan 8.300 nan 0.000 0.570 450 L N 3.401 124.741 121.223 0.194 0.000 2.342 450 L HA 0.483 4.829 4.340 0.010 0.000 0.271 450 L C -0.486 176.448 176.870 0.107 0.000 1.008 450 L CA -1.395 53.521 54.840 0.127 0.000 0.818 450 L CB 1.687 43.787 42.059 0.069 0.000 1.296 450 L HN 0.193 nan 8.230 nan 0.000 0.427 451 V N 2.295 122.254 119.914 0.075 0.000 2.814 451 V HA -0.082 4.044 4.120 0.010 0.000 0.307 451 V C 0.784 176.910 176.094 0.053 0.000 1.089 451 V CA 1.127 63.454 62.300 0.045 0.000 1.212 451 V CB 0.266 32.105 31.823 0.027 0.000 0.912 451 V HN 1.074 nan 8.190 nan 0.000 0.497 452 N N 0.801 119.534 118.700 0.056 0.000 2.962 452 N HA -0.177 4.569 4.740 0.010 0.000 0.206 452 N C 0.081 175.657 175.510 0.109 0.000 0.907 452 N CA 0.603 53.701 53.050 0.080 0.000 1.029 452 N CB -0.745 37.780 38.487 0.063 0.000 1.009 452 N HN 0.610 nan 8.380 nan 0.000 0.587 453 M N 1.647 121.313 119.600 0.111 0.000 2.245 453 M HA 0.133 4.619 4.480 0.010 0.000 0.344 453 M C 0.309 176.713 176.300 0.174 0.000 1.170 453 M CA 0.950 56.332 55.300 0.137 0.000 1.135 453 M CB 0.530 33.222 32.600 0.154 0.000 1.574 453 M HN -0.002 nan 8.290 nan 0.000 0.452 454 K N 3.728 124.247 120.400 0.199 0.000 2.118 454 K HA 0.835 5.161 4.320 0.010 0.000 0.254 454 K C -0.665 176.036 176.600 0.169 0.000 0.961 454 K CA -0.657 55.797 56.287 0.278 0.000 0.876 454 K CB 1.619 34.424 32.500 0.508 0.000 1.077 454 K HN 0.639 nan 8.250 nan 0.000 0.440 455 L N -2.346 119.027 121.223 0.250 0.000 2.786 455 L HA 0.543 4.889 4.340 0.010 0.000 0.259 455 L C -1.492 175.574 176.870 0.328 0.000 1.099 455 L CA -1.179 53.770 54.840 0.182 0.000 0.995 455 L CB 1.543 43.787 42.059 0.308 0.000 1.580 455 L HN 0.450 nan 8.230 nan 0.000 0.373 456 E N 0.162 120.511 120.200 0.247 0.000 2.238 456 E HA 0.792 5.149 4.350 0.010 0.000 0.267 456 E C -1.203 175.498 176.600 0.168 0.000 0.887 456 E CA -0.952 55.617 56.400 0.282 0.000 0.769 456 E CB 2.384 32.266 29.700 0.304 0.000 1.187 456 E HN 0.815 nan 8.360 nan 0.000 0.416 457 A N 1.958 124.903 122.820 0.209 0.000 2.486 457 A HA 0.468 4.794 4.320 0.010 0.000 0.300 457 A C -0.669 177.040 177.584 0.209 0.000 1.048 457 A CA -0.692 51.453 52.037 0.179 0.000 0.696 457 A CB 1.233 20.332 19.000 0.165 0.000 1.278 457 A HN 0.374 nan 8.150 nan 0.000 0.405 458 V N 2.561 122.527 119.914 0.088 0.000 2.673 458 V HA 0.029 4.155 4.120 0.010 0.000 0.303 458 V C 0.653 176.763 176.094 0.027 0.000 1.046 458 V CA 0.073 62.365 62.300 -0.013 0.000 1.126 458 V CB 0.885 32.684 31.823 -0.040 0.000 0.934 458 V HN 0.894 nan 8.190 nan 0.000 0.487 459 D N 4.600 124.889 120.400 -0.186 0.000 2.343 459 D HA 0.060 4.706 4.640 0.010 0.000 0.255 459 D C 1.131 177.277 176.300 -0.256 0.000 1.187 459 D CA -0.378 53.431 54.000 -0.318 0.000 0.875 459 D CB 0.752 41.192 40.800 -0.600 0.000 1.136 459 D HN 0.385 nan 8.370 nan 0.000 0.469 460 R N 3.354 123.679 120.500 -0.291 0.000 2.148 460 R HA -0.051 4.295 4.340 0.010 0.000 0.227 460 R C 1.860 178.010 176.300 -0.250 0.000 1.103 460 R CA 0.709 56.601 56.100 -0.347 0.000 0.983 460 R CB 0.103 30.033 30.300 -0.616 0.000 0.874 460 R HN 0.532 nan 8.270 nan 0.000 0.451 461 R N -0.167 120.175 120.500 -0.264 0.000 2.080 461 R HA 0.029 4.376 4.340 0.010 0.000 0.222 461 R C 0.647 176.843 176.300 -0.174 0.000 1.107 461 R CA 0.517 56.495 56.100 -0.202 0.000 0.980 461 R CB -0.038 30.122 30.300 -0.233 0.000 0.879 461 R HN -0.024 nan 8.270 nan 0.000 0.439 462 N N 0.759 119.322 118.700 -0.229 0.000 2.776 462 N HA 0.172 4.918 4.740 0.010 0.000 0.245 462 N C -2.352 173.019 175.510 -0.232 0.000 1.121 462 N CA -2.333 50.606 53.050 -0.184 0.000 0.852 462 N CB 1.521 39.891 38.487 -0.195 0.000 1.142 462 N HN -0.220 nan 8.380 nan 0.000 0.514 463 P HA -0.109 nan 4.420 nan 0.000 0.222 463 P C 0.786 177.676 177.300 -0.683 0.000 1.142 463 P CA 0.947 63.884 63.100 -0.272 0.000 0.788 463 P CB 0.340 32.029 31.700 -0.020 0.000 0.767 464 A N -1.391 121.027 122.820 -0.670 0.000 2.014 464 A HA -0.020 4.306 4.320 0.010 0.000 0.218 464 A C 1.076 178.341 177.584 -0.531 0.000 1.163 464 A CA 0.762 52.223 52.037 -0.960 0.000 0.652 464 A CB -0.837 17.950 19.000 -0.354 0.000 0.808 464 A HN 0.142 nan 8.150 nan 0.000 0.449 465 L N 0.010 121.021 121.223 -0.354 0.000 2.343 465 L HA 0.533 4.879 4.340 0.010 0.000 0.275 465 L C -0.634 176.089 176.870 -0.244 0.000 1.056 465 L CA -0.372 54.321 54.840 -0.245 0.000 0.804 465 L CB 1.446 43.335 42.059 -0.283 0.000 1.203 465 L HN 0.135 nan 8.230 nan 0.000 0.440 466 I N 2.214 122.685 120.570 -0.164 0.000 2.498 466 I HA 0.450 4.627 4.170 0.010 0.000 0.290 466 I C -0.393 175.626 176.117 -0.164 0.000 1.032 466 I CA -0.519 60.692 61.300 -0.148 0.000 1.073 466 I CB 2.013 39.944 38.000 -0.115 0.000 1.251 466 I HN 0.617 nan 8.210 nan 0.000 0.426 467 R N 3.846 124.233 120.500 -0.188 0.000 2.919 467 R HA 0.678 5.024 4.340 0.010 0.000 0.260 467 R C -1.088 175.230 176.300 0.031 0.000 1.067 467 R CA -1.082 54.890 56.100 -0.213 0.000 1.003 467 R CB 2.027 31.991 30.300 -0.560 0.000 1.192 467 R HN 0.226 nan 8.270 nan 0.000 0.488 468 V N 1.496 121.361 119.914 -0.082 0.000 2.585 468 V HA 0.362 4.488 4.120 0.010 0.000 0.296 468 V C 0.199 176.442 176.094 0.249 0.000 1.035 468 V CA 0.348 62.661 62.300 0.021 0.000 1.084 468 V CB 0.850 32.411 31.823 -0.436 0.000 0.953 468 V HN 0.905 nan 8.190 nan 0.000 0.483 469 A N 4.403 127.446 122.820 0.371 0.000 2.532 469 A HA 0.922 5.248 4.320 0.010 0.000 0.290 469 A C -0.531 177.201 177.584 0.246 0.000 1.143 469 A CA -0.580 51.601 52.037 0.241 0.000 0.728 469 A CB 2.125 21.187 19.000 0.103 0.000 1.317 469 A HN 0.683 nan 8.150 nan 0.000 0.414 470 S N -0.816 114.958 115.700 0.125 0.000 2.570 470 S HA 0.562 5.038 4.470 0.010 0.000 0.286 470 S C -0.877 173.724 174.600 0.003 0.000 1.099 470 S CA -0.513 57.773 58.200 0.144 0.000 0.913 470 S CB 1.793 65.135 63.200 0.237 0.000 1.085 470 S HN 0.747 nan 8.310 nan 0.000 0.480 471 V N 2.861 122.773 119.914 -0.004 0.000 2.405 471 V HA 0.178 4.304 4.120 0.010 0.000 0.264 471 V C 1.239 177.282 176.094 -0.084 0.000 1.048 471 V CA 0.090 62.326 62.300 -0.106 0.000 0.966 471 V CB 0.746 32.539 31.823 -0.050 0.000 1.015 471 V HN 0.982 nan 8.190 nan 0.000 0.477 472 E N 3.724 123.822 120.200 -0.170 0.000 2.086 472 E HA 0.007 4.363 4.350 0.010 0.000 0.190 472 E C 0.500 176.997 176.600 -0.172 0.000 0.975 472 E CA 0.991 57.302 56.400 -0.148 0.000 0.813 472 E CB 0.327 29.921 29.700 -0.177 0.000 0.768 472 E HN 0.793 nan 8.360 nan 0.000 0.457 473 D N -1.448 118.787 120.400 -0.276 0.000 2.643 473 D HA 0.383 5.030 4.640 0.010 0.000 0.283 473 D C -1.511 174.755 176.300 -0.057 0.000 1.242 473 D CA -0.223 53.691 54.000 -0.144 0.000 0.863 473 D CB 1.978 42.705 40.800 -0.123 0.000 1.382 473 D HN -0.032 nan 8.370 nan 0.000 0.444 474 V N -2.113 117.949 119.914 0.246 0.000 3.114 474 V HA 0.876 5.002 4.120 0.010 0.000 0.308 474 V C -0.732 175.608 176.094 0.410 0.000 1.168 474 V CA -0.633 61.903 62.300 0.394 0.000 1.015 474 V CB 1.981 33.989 31.823 0.309 0.000 1.050 474 V HN 0.628 nan 8.190 nan 0.000 0.433 475 E N 0.219 120.629 120.200 0.349 0.000 2.446 475 E HA 0.386 4.743 4.350 0.010 0.000 0.267 475 E C -0.435 176.144 176.600 -0.035 0.000 0.955 475 E CA -0.696 55.750 56.400 0.077 0.000 0.842 475 E CB 1.768 31.425 29.700 -0.072 0.000 1.504 475 E HN 0.741 nan 8.360 nan 0.000 0.438 476 D N 0.217 120.501 120.400 -0.193 0.000 2.123 476 D HA -0.142 4.505 4.640 0.010 0.000 0.196 476 D C 0.983 176.909 176.300 -0.625 0.000 0.992 476 D CA 1.566 55.276 54.000 -0.482 0.000 0.833 476 D CB 0.109 40.570 40.800 -0.565 0.000 0.954 476 D HN 0.357 nan 8.370 nan 0.000 0.455 477 H N -0.988 118.114 119.070 0.053 0.000 3.058 477 H HA 0.340 4.902 4.556 0.010 0.000 0.266 477 H C 0.295 175.777 175.328 0.257 0.000 1.135 477 H CA -0.034 56.110 56.048 0.159 0.000 1.174 477 H CB 1.453 31.198 29.762 -0.028 0.000 1.581 477 H HN 0.006 nan 8.280 nan 0.000 0.553 478 R N 0.963 121.678 120.500 0.359 0.000 2.837 478 R HA 0.600 4.946 4.340 0.010 0.000 0.271 478 R C -0.454 176.049 176.300 0.339 0.000 0.993 478 R CA -0.859 55.416 56.100 0.292 0.000 0.931 478 R CB 2.938 33.419 30.300 0.301 0.000 1.206 478 R HN 0.037 nan 8.270 nan 0.000 0.474 479 I N -2.237 118.380 120.570 0.078 0.000 2.785 479 I HA 0.552 4.728 4.170 0.010 0.000 0.302 479 I C -0.916 174.956 176.117 -0.409 0.000 1.069 479 I CA -1.037 60.167 61.300 -0.159 0.000 1.045 479 I CB 2.362 40.010 38.000 -0.587 0.000 1.236 479 I HN 0.343 nan 8.210 nan 0.000 0.429 480 K N 5.242 125.138 120.400 -0.840 0.000 2.263 480 K HA 0.495 4.821 4.320 0.010 0.000 0.272 480 K C -0.941 175.157 176.600 -0.836 0.000 1.033 480 K CA -0.700 54.843 56.287 -1.241 0.000 0.884 480 K CB 0.990 32.433 32.500 -1.761 0.000 1.107 480 K HN 0.536 nan 8.250 nan 0.000 0.460 481 I N 3.955 123.919 120.570 -1.009 0.000 2.428 481 I HA 0.127 4.303 4.170 0.010 0.000 0.289 481 I C -0.082 175.612 176.117 -0.704 0.000 1.019 481 I CA -0.338 60.404 61.300 -0.929 0.000 1.351 481 I CB 0.953 38.121 38.000 -1.387 0.000 1.412 481 I HN 0.712 nan 8.210 nan 0.000 0.513 482 H N 6.052 124.808 119.070 -0.523 0.000 2.609 482 H HA 0.460 5.024 4.556 0.013 0.000 0.344 482 H C -1.498 173.690 175.328 -0.234 0.000 1.040 482 H CA -0.568 55.292 56.048 -0.314 0.000 1.216 482 H CB 1.056 30.746 29.762 -0.121 0.000 1.529 482 H HN 0.220 nan 8.280 nan 0.000 0.519 483 F N 3.334 122.911 119.950 -0.621 0.000 2.413 483 F HA 0.171 4.709 4.527 0.019 0.000 0.359 483 F C 0.266 175.769 175.800 -0.494 0.000 1.122 483 F CA -0.645 57.095 58.000 -0.433 0.000 1.160 483 F CB 0.185 38.924 39.000 -0.435 0.000 1.146 483 F HN 0.600 nan 8.300 nan 0.000 0.514 484 D N 2.095 122.482 120.400 -0.021 0.000 2.583 484 D HA 0.312 4.958 4.640 0.010 0.000 0.232 484 D C 1.237 177.640 176.300 0.172 0.000 1.128 484 D CA 1.751 55.824 54.000 0.122 0.000 0.859 484 D CB 0.504 41.441 40.800 0.228 0.000 1.169 484 D HN 0.833 nan 8.370 nan 0.000 0.481 485 G N 0.718 109.613 108.800 0.159 0.000 2.199 485 G HA2 -0.271 3.696 3.960 0.010 0.000 0.254 485 G HA3 -0.271 3.696 3.960 0.010 0.000 0.254 485 G C -0.095 174.738 174.900 -0.113 0.000 0.982 485 G CA -0.134 44.968 45.100 0.003 0.000 0.632 485 G HN 0.435 nan 8.290 nan 0.000 0.529 486 W N 0.486 121.790 121.300 0.008 0.000 2.594 486 W HA 0.748 5.409 4.660 0.001 0.000 0.365 486 W C 0.881 177.501 176.519 0.168 0.000 1.196 486 W CA -0.210 57.189 57.345 0.090 0.000 1.258 486 W CB 0.956 30.481 29.460 0.108 0.000 1.405 486 W HN 0.261 nan 8.180 nan 0.000 0.640 487 S N 0.379 116.400 115.700 0.535 0.000 2.576 487 S HA 0.002 4.478 4.470 0.010 0.000 0.276 487 S C 0.963 175.737 174.600 0.290 0.000 1.339 487 S CA -0.243 58.141 58.200 0.306 0.000 1.039 487 S CB 0.314 63.623 63.200 0.182 0.000 0.902 487 S HN 0.516 nan 8.310 nan 0.000 0.516 488 H N 3.370 122.585 119.070 0.241 0.000 2.561 488 H HA 0.006 4.570 4.556 0.012 0.000 0.278 488 H C 2.022 177.400 175.328 0.083 0.000 1.014 488 H CA 0.966 57.124 56.048 0.183 0.000 1.211 488 H CB -0.473 29.299 29.762 0.018 0.000 1.365 488 H HN 0.826 nan 8.280 nan 0.000 0.594 489 G N -0.364 108.474 108.800 0.063 0.000 2.498 489 G HA2 -0.232 3.734 3.960 0.010 0.000 0.219 489 G HA3 -0.232 3.734 3.960 0.010 0.000 0.219 489 G C 0.880 175.674 174.900 -0.178 0.000 1.119 489 G CA 0.273 45.302 45.100 -0.118 0.000 0.766 489 G HN 0.367 nan 8.290 nan 0.000 0.552 490 Y N 0.820 121.217 120.300 0.161 0.000 2.482 490 Y HA 0.199 4.758 4.550 0.016 0.000 0.270 490 Y C 0.485 176.486 175.900 0.168 0.000 1.152 490 Y CA -1.261 56.920 58.100 0.135 0.000 1.292 490 Y CB 0.039 38.570 38.460 0.119 0.000 1.070 490 Y HN 0.032 nan 8.280 nan 0.000 0.528 491 D N 1.363 121.906 120.400 0.239 0.000 2.488 491 D HA 0.159 4.805 4.640 0.010 0.000 0.238 491 D C -0.379 175.966 176.300 0.074 0.000 1.138 491 D CA 0.798 54.842 54.000 0.072 0.000 0.873 491 D CB 0.189 41.010 40.800 0.036 0.000 1.183 491 D HN 0.133 nan 8.370 nan 0.000 0.458 492 F N -0.986 118.812 119.950 -0.254 0.000 2.631 492 F HA 0.623 5.160 4.527 0.016 0.000 0.308 492 F C -1.350 174.275 175.800 -0.293 0.000 1.097 492 F CA -1.700 56.180 58.000 -0.200 0.000 0.952 492 F CB 0.584 39.510 39.000 -0.122 0.000 1.307 492 F HN 0.159 nan 8.300 nan 0.000 0.450 493 W N 3.506 124.771 121.300 -0.059 0.000 2.313 493 W HA 0.715 5.381 4.660 0.011 0.000 0.328 493 W C -0.490 175.982 176.519 -0.078 0.000 1.197 493 W CA -0.481 56.782 57.345 -0.138 0.000 1.235 493 W CB 1.451 30.881 29.460 -0.049 0.000 1.158 493 W HN 0.686 nan 8.180 nan 0.000 0.578 494 I N 2.070 122.698 120.570 0.097 0.000 2.775 494 I HA 0.142 4.318 4.170 0.010 0.000 0.295 494 I C -0.824 175.317 176.117 0.040 0.000 1.287 494 I CA -0.798 60.521 61.300 0.031 0.000 1.029 494 I CB 1.487 39.428 38.000 -0.100 0.000 1.282 494 I HN 0.222 nan 8.210 nan 0.000 0.426 495 D N 5.394 125.854 120.400 0.100 0.000 2.424 495 D HA 0.135 4.781 4.640 0.010 0.000 0.244 495 D C 0.849 177.173 176.300 0.039 0.000 1.134 495 D CA 0.420 54.501 54.000 0.135 0.000 0.881 495 D CB 1.936 42.859 40.800 0.205 0.000 1.191 495 D HN 0.689 nan 8.370 nan 0.000 0.445 496 A N 2.908 125.730 122.820 0.003 0.000 2.131 496 A HA -0.197 4.129 4.320 0.010 0.000 0.220 496 A C 1.297 178.881 177.584 0.001 0.000 1.158 496 A CA 1.350 53.316 52.037 -0.118 0.000 0.665 496 A CB -0.073 18.916 19.000 -0.019 0.000 0.795 496 A HN 0.598 nan 8.150 nan 0.000 0.460 497 D N -1.931 118.511 120.400 0.071 0.000 2.368 497 D HA 0.044 4.690 4.640 0.010 0.000 0.218 497 D C 0.329 176.663 176.300 0.056 0.000 1.112 497 D CA -0.476 53.568 54.000 0.075 0.000 0.834 497 D CB -1.101 39.743 40.800 0.073 0.000 0.953 497 D HN 0.551 nan 8.370 nan 0.000 0.505 498 H N 2.027 121.082 119.070 -0.025 0.000 2.964 498 H HA 0.080 4.642 4.556 0.009 0.000 0.328 498 H C -1.214 174.067 175.328 -0.078 0.000 1.030 498 H CA -0.770 55.256 56.048 -0.036 0.000 1.445 498 H CB 1.300 31.039 29.762 -0.039 0.000 1.449 498 H HN -0.159 nan 8.280 nan 0.000 0.581 499 P HA -0.114 nan 4.420 nan 0.000 0.228 499 P C -0.100 177.120 177.300 -0.134 0.000 1.151 499 P CA 0.908 63.917 63.100 -0.152 0.000 0.770 499 P CB 0.455 32.072 31.700 -0.139 0.000 0.786 500 D N 0.277 120.750 120.400 0.122 0.000 2.358 500 D HA 0.165 4.811 4.640 0.010 0.000 0.224 500 D C 0.888 177.029 176.300 -0.266 0.000 1.123 500 D CA 0.045 54.046 54.000 0.001 0.000 0.833 500 D CB 0.106 41.025 40.800 0.198 0.000 0.946 500 D HN 0.392 nan 8.370 nan 0.000 0.505 501 I N -2.404 117.875 120.570 -0.484 0.000 2.569 501 I HA 0.511 4.687 4.170 0.010 0.000 0.296 501 I C -0.541 175.139 176.117 -0.728 0.000 1.028 501 I CA -0.669 60.406 61.300 -0.374 0.000 1.082 501 I CB 2.276 40.192 38.000 -0.141 0.000 1.264 501 I HN -0.233 nan 8.210 nan 0.000 0.429 502 H N 3.089 122.038 119.070 -0.202 0.000 3.008 502 H HA 0.516 5.078 4.556 0.009 0.000 0.354 502 H C -2.812 172.126 175.328 -0.651 0.000 1.252 502 H CA -1.538 54.146 56.048 -0.607 0.000 1.117 502 H CB 2.354 31.476 29.762 -1.066 0.000 1.857 502 H HN 0.449 nan 8.280 nan 0.000 0.547 503 P HA 0.169 nan 4.420 nan 0.000 0.276 503 P C -0.338 176.803 177.300 -0.266 0.000 1.252 503 P CA -0.431 62.257 63.100 -0.688 0.000 0.802 503 P CB 0.713 31.951 31.700 -0.771 0.000 1.035 504 A N 0.911 123.514 122.820 -0.361 0.000 2.565 504 A HA 0.376 4.702 4.320 0.010 0.000 0.237 504 A C 1.484 178.884 177.584 -0.307 0.000 1.053 504 A CA 1.028 52.666 52.037 -0.665 0.000 0.755 504 A CB -1.624 16.512 19.000 -1.439 0.000 0.980 504 A HN 0.898 nan 8.150 nan 0.000 0.506 505 G N 0.875 109.657 108.800 -0.029 0.000 2.213 505 G HA2 -0.331 3.635 3.960 0.010 0.000 0.236 505 G HA3 -0.331 3.635 3.960 0.010 0.000 0.236 505 G C 0.865 175.858 174.900 0.155 0.000 0.991 505 G CA 0.936 46.110 45.100 0.125 0.000 0.629 505 G HN 1.251 nan 8.290 nan 0.000 0.517 506 W N 0.767 122.039 121.300 -0.047 0.000 2.335 506 W HA -0.091 4.572 4.660 0.005 0.000 0.311 506 W C 2.624 179.103 176.519 -0.067 0.000 1.213 506 W CA 2.765 60.045 57.345 -0.108 0.000 1.274 506 W CB -0.652 28.703 29.460 -0.175 0.000 1.148 506 W HN 0.353 nan 8.180 nan 0.000 0.498 507 C N -0.747 118.723 119.300 0.283 0.000 2.432 507 C HA -0.204 4.262 4.460 0.010 0.000 0.277 507 C C 3.120 178.132 174.990 0.036 0.000 1.249 507 C CA 1.780 60.881 59.018 0.139 0.000 1.725 507 C CB -1.544 26.354 27.740 0.263 0.000 2.028 507 C HN 0.508 nan 8.230 nan 0.000 0.477 508 S N 0.202 115.968 115.700 0.109 0.000 2.359 508 S HA -0.182 4.294 4.470 0.010 0.000 0.224 508 S C 1.840 176.431 174.600 -0.015 0.000 1.035 508 S CA 1.594 59.840 58.200 0.078 0.000 1.018 508 S CB -0.222 63.066 63.200 0.147 0.000 0.876 508 S HN 0.668 nan 8.310 nan 0.000 0.448 509 K N 0.133 120.492 120.400 -0.068 0.000 2.217 509 K HA -0.012 4.314 4.320 0.010 0.000 0.202 509 K C 2.035 178.498 176.600 -0.229 0.000 1.051 509 K CA 1.525 57.733 56.287 -0.131 0.000 0.952 509 K CB -0.197 32.219 32.500 -0.140 0.000 0.736 509 K HN 0.646 nan 8.250 nan 0.000 0.453 510 T N -3.277 111.061 114.554 -0.359 0.000 3.044 510 T HA 0.190 4.546 4.350 0.010 0.000 0.250 510 T C 1.206 175.781 174.700 -0.208 0.000 1.081 510 T CA 0.271 62.121 62.100 -0.418 0.000 1.040 510 T CB 0.608 68.962 68.868 -0.857 0.000 0.962 510 T HN 0.258 nan 8.240 nan 0.000 0.506 511 G N 0.955 109.679 108.800 -0.126 0.000 2.165 511 G HA2 -0.210 3.756 3.960 0.010 0.000 0.226 511 G HA3 -0.210 3.756 3.960 0.010 0.000 0.226 511 G C -0.256 174.637 174.900 -0.011 0.000 1.035 511 G CA 0.036 45.106 45.100 -0.050 0.000 0.744 511 G HN 0.939 nan 8.290 nan 0.000 0.501 512 H N 0.301 119.314 119.070 -0.096 0.000 2.495 512 H HA 0.607 5.169 4.556 0.009 0.000 0.348 512 H C -2.376 172.940 175.328 -0.020 0.000 1.113 512 H CA -1.906 54.112 56.048 -0.049 0.000 1.195 512 H CB 2.044 31.781 29.762 -0.042 0.000 1.521 512 H HN 0.120 nan 8.280 nan 0.000 0.509 513 P HA 0.028 nan 4.420 nan 0.000 0.271 513 P C -1.360 176.031 177.300 0.151 0.000 1.218 513 P CA -0.350 62.770 63.100 0.033 0.000 0.780 513 P CB 0.660 32.310 31.700 -0.084 0.000 0.901 514 L N 3.052 124.298 121.223 0.038 0.000 2.333 514 L HA 0.330 4.677 4.340 0.010 0.000 0.280 514 L C -0.648 176.098 176.870 -0.206 0.000 1.004 514 L CA -0.439 54.379 54.840 -0.036 0.000 0.820 514 L CB 1.431 43.480 42.059 -0.015 0.000 1.247 514 L HN 0.194 nan 8.230 nan 0.000 0.416 515 Q N 6.708 126.361 119.800 -0.244 0.000 2.295 515 Q HA 0.375 4.722 4.340 0.010 0.000 0.259 515 Q C -2.296 173.394 176.000 -0.516 0.000 0.976 515 Q CA -1.817 53.798 55.803 -0.313 0.000 0.923 515 Q CB 0.838 29.426 28.738 -0.249 0.000 1.185 515 Q HN 0.472 nan 8.270 nan 0.000 0.410 516 P HA 0.221 nan 4.420 nan 0.000 0.274 516 P C -2.449 174.482 177.300 -0.616 0.000 1.256 516 P CA -1.518 60.921 63.100 -1.101 0.000 0.795 516 P CB -0.339 30.668 31.700 -1.156 0.000 1.038 517 P HA -0.003 nan 4.420 nan 0.000 0.264 517 P C -0.091 177.079 177.300 -0.217 0.000 1.179 517 P CA 0.096 63.043 63.100 -0.255 0.000 0.763 517 P CB 0.073 31.668 31.700 -0.175 0.000 0.806 518 L N 3.193 124.261 121.223 -0.259 0.000 2.513 518 L HA 0.448 4.795 4.340 0.010 0.000 0.272 518 L C 0.609 177.284 176.870 -0.326 0.000 1.187 518 L CA 1.275 55.820 54.840 -0.493 0.000 0.895 518 L CB -0.728 40.582 42.059 -1.249 0.000 1.147 518 L HN 0.559 nan 8.230 nan 0.000 0.483 519 G N 0.000 108.645 108.800 -0.258 0.000 5.446 519 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 519 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 519 G CA 0.000 45.003 45.100 -0.162 0.000 0.502 519 G HN 0.000 nan 8.290 nan 0.000 0.925