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 2rjc_1_B DATA FIRST_RESID 205 DATA SEQUENCE CWSWESYLEE QKAITAPVSL FQDSQAVTHN KNGFKLGMKL EGIDPQHPSM DATA SEQUENCE YFILTVAEVC GYRLRLHFDG YSECHDFWVN ANSPDIHPAG WFEKTGHKLQ DATA SEQUENCE PPKGYXXXXF SWSQYLRSTR AQAAPKHLFV SQSHSPPPLG FQVGMKLEAV DATA SEQUENCE DRMNPSLVCV ASVTDVVDSR FLVHFDNWDD TYDYWCDPSS PYIHPVGWCQ DATA SEQUENCE KQGKPLTPPQ DYPDPDNFCW EKYLEETGAS AVPTWAFKVR PPHSFLVNMK DATA SEQUENCE LEAVDRRNPA LIRVASVEDV EDHRIKIHFD GWSHGYDFWI DADHPDIHPA DATA SEQUENCE GWCSKTGHPL QPPLGPRE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 205 C C 0.000 175.030 174.990 0.067 0.000 1.270 205 C CA 0.000 59.050 59.018 0.053 0.000 1.963 205 C CB 0.000 27.761 27.740 0.034 0.000 2.134 206 W N 5.583 126.846 121.300 -0.063 0.000 2.253 206 W HA 0.554 5.215 4.660 0.000 0.000 0.322 206 W C 0.398 176.863 176.519 -0.091 0.000 1.342 206 W CA 1.329 58.614 57.345 -0.099 0.000 1.218 206 W CB 1.118 30.477 29.460 -0.168 0.000 1.205 206 W HN 0.972 nan 8.180 nan 0.000 0.551 207 S N 3.672 119.022 115.700 -0.584 0.000 2.546 207 S HA 0.279 4.749 4.470 0.000 0.000 0.274 207 S C 0.005 174.051 174.600 -0.923 0.000 1.121 207 S CA -1.082 56.858 58.200 -0.434 0.000 0.887 207 S CB 0.601 63.715 63.200 -0.143 0.000 1.094 207 S HN 0.727 nan 8.310 nan 0.000 0.474 208 W N 1.524 122.615 121.300 -0.350 0.000 2.318 208 W HA -0.086 4.574 4.660 0.000 0.000 0.313 208 W C 2.475 178.924 176.519 -0.116 0.000 1.221 208 W CA 1.763 59.023 57.345 -0.141 0.000 1.266 208 W CB -0.107 29.436 29.460 0.140 0.000 1.150 208 W HN 1.001 nan 8.180 nan 0.000 0.496 209 E N -0.221 120.072 120.200 0.155 0.000 2.097 209 E HA -0.242 4.108 4.350 0.000 0.000 0.196 209 E C 2.124 178.716 176.600 -0.014 0.000 1.000 209 E CA 2.005 58.448 56.400 0.071 0.000 0.804 209 E CB -0.310 29.416 29.700 0.044 0.000 0.740 209 E HN 0.063 nan 8.360 nan 0.000 0.454 210 S N -0.758 114.872 115.700 -0.118 0.000 2.371 210 S HA -0.130 4.340 4.470 0.000 0.000 0.224 210 S C 1.539 176.053 174.600 -0.144 0.000 1.029 210 S CA 0.845 58.958 58.200 -0.146 0.000 0.978 210 S CB -0.392 62.686 63.200 -0.203 0.000 0.833 210 S HN 0.426 nan 8.310 nan 0.000 0.466 211 Y N 2.175 122.230 120.300 -0.408 0.000 2.224 211 Y HA -0.016 4.534 4.550 0.000 0.000 0.289 211 Y C 1.772 177.646 175.900 -0.045 0.000 1.146 211 Y CA 1.100 59.014 58.100 -0.309 0.000 1.182 211 Y CB -0.316 37.817 38.460 -0.545 0.000 0.983 211 Y HN 0.165 nan 8.280 nan 0.000 0.524 212 L N -0.098 121.136 121.223 0.018 0.000 2.072 212 L HA -0.162 4.179 4.340 0.000 0.000 0.205 212 L C 2.410 179.252 176.870 -0.045 0.000 1.079 212 L CA 1.672 56.526 54.840 0.022 0.000 0.752 212 L CB -0.587 41.558 42.059 0.143 0.000 0.906 212 L HN 0.324 nan 8.230 nan 0.000 0.436 213 E N 0.857 121.033 120.200 -0.039 0.000 2.051 213 E HA -0.282 4.068 4.350 0.000 0.000 0.192 213 E C 1.823 178.381 176.600 -0.071 0.000 0.991 213 E CA 1.427 57.801 56.400 -0.044 0.000 0.799 213 E CB -0.521 29.160 29.700 -0.031 0.000 0.748 213 E HN 0.608 nan 8.360 nan 0.000 0.449 214 E N 0.742 120.882 120.200 -0.100 0.000 2.153 214 E HA -0.232 4.119 4.350 0.000 0.000 0.194 214 E C 1.872 178.388 176.600 -0.139 0.000 0.988 214 E CA 0.971 57.309 56.400 -0.102 0.000 0.811 214 E CB -0.136 29.520 29.700 -0.074 0.000 0.746 214 E HN 0.239 nan 8.360 nan 0.000 0.466 215 Q N 0.602 120.259 119.800 -0.237 0.000 2.392 215 Q HA 0.102 4.442 4.340 0.000 0.000 0.203 215 Q C -0.020 175.914 176.000 -0.109 0.000 0.917 215 Q CA 0.191 55.859 55.803 -0.225 0.000 0.939 215 Q CB 0.394 28.876 28.738 -0.426 0.000 1.063 215 Q HN 0.298 nan 8.270 nan 0.000 0.516 216 K N 0.042 120.394 120.400 -0.080 0.000 3.244 216 K HA -0.179 4.141 4.320 0.000 0.000 0.270 216 K C -0.379 176.211 176.600 -0.018 0.000 1.016 216 K CA 0.597 56.862 56.287 -0.036 0.000 0.754 216 K CB -1.740 30.745 32.500 -0.025 0.000 1.326 216 K HN 0.257 nan 8.250 nan 0.000 0.465 217 A N 0.702 123.516 122.820 -0.012 0.000 2.486 217 A HA 0.927 5.247 4.320 0.000 0.000 0.289 217 A C -0.312 177.306 177.584 0.058 0.000 1.176 217 A CA -0.905 51.149 52.037 0.029 0.000 0.757 217 A CB 1.258 20.284 19.000 0.042 0.000 1.337 217 A HN 0.426 nan 8.150 nan 0.000 0.423 218 I N -1.762 118.853 120.570 0.075 0.000 2.785 218 I HA 0.773 4.943 4.170 0.000 0.000 0.302 218 I C -0.046 176.121 176.117 0.083 0.000 1.069 218 I CA -0.578 60.763 61.300 0.068 0.000 1.045 218 I CB 2.397 40.421 38.000 0.041 0.000 1.236 218 I HN 0.659 nan 8.210 nan 0.000 0.429 219 T N 1.988 116.563 114.554 0.035 0.000 2.909 219 T HA 0.665 5.015 4.350 0.000 0.000 0.289 219 T C 0.439 175.160 174.700 0.035 0.000 1.005 219 T CA -0.507 61.583 62.100 -0.017 0.000 1.084 219 T CB 1.313 70.054 68.868 -0.212 0.000 0.975 219 T HN 0.969 nan 8.240 nan 0.000 0.509 220 A N 4.372 127.259 122.820 0.112 0.000 2.537 220 A HA 0.404 4.724 4.320 0.000 0.000 0.260 220 A C -2.009 175.660 177.584 0.142 0.000 1.082 220 A CA -1.002 51.114 52.037 0.132 0.000 0.765 220 A CB -1.063 18.135 19.000 0.330 0.000 1.019 220 A HN 0.705 nan 8.150 nan 0.000 0.507 221 P HA 0.055 nan 4.420 nan 0.000 0.266 221 P C 1.224 178.619 177.300 0.157 0.000 1.193 221 P CA -0.336 62.789 63.100 0.042 0.000 0.770 221 P CB 0.470 32.158 31.700 -0.021 0.000 0.836 222 V N 2.018 122.012 119.914 0.133 0.000 2.380 222 V HA -0.285 3.835 4.120 0.000 0.000 0.251 222 V C 2.286 178.513 176.094 0.222 0.000 1.063 222 V CA 2.690 65.098 62.300 0.180 0.000 1.055 222 V CB -1.500 30.354 31.823 0.052 0.000 0.657 222 V HN 0.760 nan 8.190 nan 0.000 0.455 223 S N -0.173 115.583 115.700 0.093 0.000 2.469 223 S HA -0.097 4.373 4.470 0.000 0.000 0.238 223 S C 1.798 176.382 174.600 -0.027 0.000 0.998 223 S CA 1.283 59.505 58.200 0.037 0.000 0.957 223 S CB -0.573 62.626 63.200 -0.002 0.000 0.764 223 S HN 0.590 nan 8.310 nan 0.000 0.514 224 L N -0.730 120.412 121.223 -0.135 0.000 2.291 224 L HA 0.231 4.571 4.340 0.000 0.000 0.214 224 L C 0.443 177.064 176.870 -0.414 0.000 1.120 224 L CA 0.365 54.907 54.840 -0.497 0.000 0.799 224 L CB -0.390 40.966 42.059 -1.173 0.000 0.925 224 L HN 0.275 nan 8.230 nan 0.000 0.446 225 F N -0.266 119.656 119.950 -0.046 0.000 2.380 225 F HA 0.228 4.755 4.527 0.000 0.000 0.321 225 F C 0.885 176.724 175.800 0.065 0.000 1.103 225 F CA -0.907 57.147 58.000 0.090 0.000 1.067 225 F CB 0.459 39.515 39.000 0.092 0.000 1.265 225 F HN -0.113 nan 8.300 nan 0.000 0.517 226 Q N 1.238 121.206 119.800 0.279 0.000 2.364 226 Q HA -0.000 4.340 4.340 0.000 0.000 0.267 226 Q C 0.564 176.674 176.000 0.184 0.000 0.999 226 Q CA 0.022 55.937 55.803 0.186 0.000 0.886 226 Q CB 0.514 29.340 28.738 0.148 0.000 1.243 226 Q HN 0.610 nan 8.270 nan 0.000 0.415 227 D N 1.188 121.669 120.400 0.134 0.000 2.157 227 D HA -0.211 4.430 4.640 0.000 0.000 0.191 227 D C 1.743 178.114 176.300 0.117 0.000 1.004 227 D CA 2.272 56.338 54.000 0.110 0.000 0.854 227 D CB -0.077 40.778 40.800 0.092 0.000 0.936 227 D HN 0.673 nan 8.370 nan 0.000 0.446 228 S N -0.153 115.626 115.700 0.131 0.000 2.402 228 S HA -0.184 4.286 4.470 0.000 0.000 0.229 228 S C 1.864 176.587 174.600 0.205 0.000 1.021 228 S CA 0.858 59.154 58.200 0.159 0.000 0.974 228 S CB -0.390 62.889 63.200 0.132 0.000 0.800 228 S HN 0.325 nan 8.310 nan 0.000 0.484 229 Q N 0.880 120.782 119.800 0.170 0.000 2.172 229 Q HA 0.185 4.525 4.340 0.000 0.000 0.200 229 Q C 2.375 178.452 176.000 0.129 0.000 0.964 229 Q CA 1.330 57.213 55.803 0.132 0.000 0.855 229 Q CB -0.329 28.488 28.738 0.131 0.000 0.918 229 Q HN 0.797 nan 8.270 nan 0.000 0.444 230 A N 0.233 123.123 122.820 0.117 0.000 2.063 230 A HA 0.097 4.417 4.320 0.000 0.000 0.211 230 A C 0.934 178.590 177.584 0.119 0.000 1.177 230 A CA -0.212 51.859 52.037 0.057 0.000 0.759 230 A CB 0.215 19.236 19.000 0.034 0.000 0.857 230 A HN 0.200 nan 8.150 nan 0.000 0.468 231 V N 2.390 122.347 119.914 0.072 0.000 2.485 231 V HA 0.243 4.364 4.120 0.000 0.000 0.287 231 V C 1.277 177.196 176.094 -0.292 0.000 1.022 231 V CA 1.382 63.581 62.300 -0.167 0.000 1.067 231 V CB 0.971 32.678 31.823 -0.194 0.000 0.967 231 V HN 0.619 nan 8.190 nan 0.000 0.479 232 T N 1.876 116.178 114.554 -0.420 0.000 2.985 232 T HA 0.085 4.435 4.350 0.000 0.000 0.254 232 T C 1.252 175.709 174.700 -0.405 0.000 1.021 232 T CA 0.726 62.528 62.100 -0.497 0.000 0.957 232 T CB -0.267 68.378 68.868 -0.371 0.000 1.047 232 T HN 0.946 nan 8.240 nan 0.000 0.511 233 H N 0.875 119.807 119.070 -0.230 0.000 2.548 233 H HA 0.330 4.886 4.556 0.000 0.000 0.268 233 H C 0.186 175.419 175.328 -0.158 0.000 0.975 233 H CA -0.668 55.282 56.048 -0.163 0.000 1.195 233 H CB -0.891 28.817 29.762 -0.090 0.000 1.397 233 H HN 0.177 nan 8.280 nan 0.000 0.572 234 N N 2.573 121.267 118.700 -0.010 0.000 2.497 234 N HA 0.033 4.773 4.740 0.000 0.000 0.268 234 N C -0.050 175.462 175.510 0.002 0.000 1.171 234 N CA 0.000 53.068 53.050 0.030 0.000 0.948 234 N CB 0.862 39.384 38.487 0.058 0.000 1.069 234 N HN 0.207 nan 8.380 nan 0.000 0.460 235 K N 1.278 121.734 120.400 0.093 0.000 2.154 235 K HA 0.138 4.458 4.320 0.000 0.000 0.264 235 K C 0.191 176.924 176.600 0.221 0.000 1.008 235 K CA -0.452 55.899 56.287 0.107 0.000 0.937 235 K CB 0.575 33.109 32.500 0.057 0.000 1.002 235 K HN 0.406 nan 8.250 nan 0.000 0.469 236 N N 0.986 119.818 118.700 0.220 0.000 2.415 236 N HA 0.098 4.838 4.740 0.000 0.000 0.246 236 N C 0.499 176.054 175.510 0.075 0.000 1.078 236 N CA 0.051 53.212 53.050 0.184 0.000 0.942 236 N CB 0.639 39.231 38.487 0.175 0.000 1.140 236 N HN 0.664 nan 8.380 nan 0.000 0.501 237 G N 2.616 111.402 108.800 -0.024 0.000 3.042 237 G HA2 0.029 3.989 3.960 0.000 0.000 0.212 237 G HA3 0.029 3.989 3.960 0.000 0.000 0.212 237 G C 0.217 174.963 174.900 -0.256 0.000 1.166 237 G CA -0.288 44.732 45.100 -0.134 0.000 0.767 237 G HN 0.468 nan 8.290 nan 0.000 0.546 238 F N 1.681 121.550 119.950 -0.135 0.000 2.578 238 F HA 0.306 4.833 4.527 0.000 0.000 0.376 238 F C 0.761 176.510 175.800 -0.084 0.000 1.085 238 F CA 0.266 58.181 58.000 -0.141 0.000 1.260 238 F CB 0.854 39.741 39.000 -0.189 0.000 1.095 238 F HN -0.215 nan 8.300 nan 0.000 0.573 239 K N 3.793 124.255 120.400 0.103 0.000 2.385 239 K HA 0.482 4.802 4.320 0.000 0.000 0.248 239 K C -0.697 175.934 176.600 0.052 0.000 0.955 239 K CA -0.962 55.356 56.287 0.052 0.000 0.816 239 K CB 1.964 34.474 32.500 0.017 0.000 1.250 239 K HN 0.467 nan 8.250 nan 0.000 0.434 240 L N 0.950 122.187 121.223 0.023 0.000 2.525 240 L HA 0.051 4.391 4.340 0.000 0.000 0.278 240 L C 1.472 178.353 176.870 0.017 0.000 1.218 240 L CA 1.058 55.900 54.840 0.004 0.000 0.878 240 L CB -0.328 41.724 42.059 -0.012 0.000 1.127 240 L HN 1.042 nan 8.230 nan 0.000 0.492 241 G N 2.477 111.288 108.800 0.017 0.000 2.234 241 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 241 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 241 G C 0.356 175.303 174.900 0.078 0.000 0.987 241 G CA -0.083 45.041 45.100 0.040 0.000 0.625 241 G HN 0.498 nan 8.290 nan 0.000 0.532 242 M N 0.842 120.496 119.600 0.089 0.000 2.245 242 M HA 0.309 4.789 4.480 0.000 0.000 0.344 242 M C 0.672 177.077 176.300 0.176 0.000 1.170 242 M CA 0.720 56.096 55.300 0.126 0.000 1.135 242 M CB 0.576 33.258 32.600 0.136 0.000 1.574 242 M HN 0.075 nan 8.290 nan 0.000 0.452 243 K N 3.910 124.441 120.400 0.219 0.000 2.156 243 K HA 0.827 5.147 4.320 0.000 0.000 0.254 243 K C -0.937 175.834 176.600 0.286 0.000 0.950 243 K CA -0.663 55.824 56.287 0.333 0.000 0.849 243 K CB 1.746 34.572 32.500 0.543 0.000 1.100 243 K HN 0.607 nan 8.250 nan 0.000 0.434 244 L N -1.973 119.473 121.223 0.372 0.000 2.947 244 L HA 0.539 4.879 4.340 0.000 0.000 0.272 244 L C -1.410 175.681 176.870 0.368 0.000 1.071 244 L CA -1.174 53.833 54.840 0.278 0.000 0.987 244 L CB 1.472 43.749 42.059 0.364 0.000 1.577 244 L HN 0.459 nan 8.230 nan 0.000 0.373 245 E N -0.786 119.559 120.200 0.241 0.000 2.277 245 E HA 0.804 5.154 4.350 0.000 0.000 0.266 245 E C -0.823 175.880 176.600 0.172 0.000 0.901 245 E CA -0.913 55.648 56.400 0.269 0.000 0.782 245 E CB 2.400 32.311 29.700 0.351 0.000 1.228 245 E HN 0.989 nan 8.360 nan 0.000 0.424 246 G N 0.928 109.878 108.800 0.249 0.000 2.547 246 G HA2 0.397 4.357 3.960 0.000 0.000 0.291 246 G HA3 0.397 4.357 3.960 0.000 0.000 0.291 246 G C -0.877 174.157 174.900 0.224 0.000 1.471 246 G CA -0.995 44.210 45.100 0.175 0.000 0.798 246 G HN 0.597 nan 8.290 nan 0.000 0.504 247 I N -1.110 119.481 120.570 0.035 0.000 2.779 247 I HA 0.498 4.668 4.170 0.000 0.000 0.285 247 I C -0.476 175.647 176.117 0.009 0.000 1.134 247 I CA -0.502 60.745 61.300 -0.087 0.000 1.398 247 I CB 1.232 39.118 38.000 -0.190 0.000 1.404 247 I HN 0.286 nan 8.210 nan 0.000 0.587 248 D N 6.769 127.254 120.400 0.141 0.000 2.325 248 D HA 0.235 4.875 4.640 0.000 0.000 0.251 248 D C -1.651 174.566 176.300 -0.139 0.000 1.196 248 D CA -2.500 51.535 54.000 0.058 0.000 0.866 248 D CB 1.447 42.362 40.800 0.193 0.000 1.101 248 D HN 0.340 nan 8.370 nan 0.000 0.476 249 P HA -0.147 nan 4.420 nan 0.000 0.219 249 P C 0.895 178.082 177.300 -0.187 0.000 1.146 249 P CA 1.161 64.085 63.100 -0.294 0.000 0.808 249 P CB 0.325 31.772 31.700 -0.421 0.000 0.779 250 Q N -2.077 117.597 119.800 -0.209 0.000 2.398 250 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 250 Q C 0.057 175.754 176.000 -0.505 0.000 0.932 250 Q CA 0.576 56.197 55.803 -0.304 0.000 0.916 250 Q CB 0.006 28.563 28.738 -0.303 0.000 1.024 250 Q HN 0.498 nan 8.270 nan 0.000 0.504 251 H N -0.776 118.257 119.070 -0.061 0.000 2.429 251 H HA 0.154 4.710 4.556 0.000 0.000 0.231 251 H C -2.077 173.271 175.328 0.033 0.000 1.416 251 H CA -1.693 54.353 56.048 -0.003 0.000 1.443 251 H CB 1.008 30.782 29.762 0.019 0.000 1.591 251 H HN 0.056 nan 8.280 nan 0.000 0.507 252 P HA -0.078 nan 4.420 nan 0.000 0.242 252 P C 1.317 178.728 177.300 0.186 0.000 1.197 252 P CA 0.644 63.840 63.100 0.162 0.000 0.765 252 P CB 0.389 32.218 31.700 0.216 0.000 0.936 253 S N -2.265 113.490 115.700 0.091 0.000 2.501 253 S HA 0.148 4.618 4.470 0.000 0.000 0.220 253 S C 0.844 175.453 174.600 0.015 0.000 0.997 253 S CA -0.014 58.225 58.200 0.065 0.000 0.919 253 S CB -0.585 62.642 63.200 0.045 0.000 0.778 253 S HN 0.002 nan 8.310 nan 0.000 0.523 254 M N 1.613 121.199 119.600 -0.024 0.000 2.336 254 M HA 0.459 4.939 4.480 0.000 0.000 0.342 254 M C -1.604 174.595 176.300 -0.168 0.000 1.128 254 M CA -0.632 54.642 55.300 -0.044 0.000 1.016 254 M CB 1.596 34.228 32.600 0.053 0.000 1.665 254 M HN 0.147 nan 8.290 nan 0.000 0.445 255 Y N 2.118 122.402 120.300 -0.027 0.000 2.341 255 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 255 Y C -0.809 174.910 175.900 -0.302 0.000 1.014 255 Y CA -0.328 57.788 58.100 0.027 0.000 1.111 255 Y CB 1.066 39.619 38.460 0.154 0.000 1.194 255 Y HN 0.465 nan 8.280 nan 0.000 0.462 256 F N 2.444 122.500 119.950 0.177 0.000 2.593 256 F HA 0.496 5.023 4.527 0.000 0.000 0.320 256 F C -0.420 175.374 175.800 -0.009 0.000 1.060 256 F CA -1.313 56.728 58.000 0.069 0.000 0.940 256 F CB 1.184 40.333 39.000 0.249 0.000 1.268 256 F HN 0.151 nan 8.300 nan 0.000 0.475 257 I N 3.866 124.453 120.570 0.027 0.000 2.517 257 I HA 0.160 4.330 4.170 0.000 0.000 0.285 257 I C -0.237 175.930 176.117 0.083 0.000 1.106 257 I CA 0.209 61.475 61.300 -0.057 0.000 1.402 257 I CB -0.538 37.151 38.000 -0.520 0.000 1.399 257 I HN 0.369 nan 8.210 nan 0.000 0.535 258 L N 6.063 127.359 121.223 0.123 0.000 2.354 258 L HA 0.634 4.974 4.340 0.000 0.000 0.264 258 L C 0.044 176.974 176.870 0.101 0.000 1.008 258 L CA -0.536 54.312 54.840 0.014 0.000 0.819 258 L CB 2.338 44.320 42.059 -0.129 0.000 1.339 258 L HN 0.452 nan 8.230 nan 0.000 0.420 259 T N 0.372 114.956 114.554 0.050 0.000 2.876 259 T HA 0.373 4.723 4.350 0.000 0.000 0.289 259 T C -0.406 174.275 174.700 -0.032 0.000 1.014 259 T CA -0.515 61.636 62.100 0.085 0.000 0.986 259 T CB 2.186 71.152 68.868 0.163 0.000 1.021 259 T HN 0.201 nan 8.240 nan 0.000 0.458 260 V N 3.091 122.987 119.914 -0.030 0.000 2.425 260 V HA 0.268 4.388 4.120 0.000 0.000 0.276 260 V C 1.245 177.275 176.094 -0.107 0.000 1.017 260 V CA 0.209 62.446 62.300 -0.105 0.000 1.062 260 V CB 0.011 31.814 31.823 -0.035 0.000 0.997 260 V HN 1.154 nan 8.190 nan 0.000 0.476 261 A N 4.283 126.989 122.820 -0.190 0.000 2.115 261 A HA 0.304 4.624 4.320 0.000 0.000 0.211 261 A C 0.778 178.243 177.584 -0.197 0.000 1.169 261 A CA 0.404 52.325 52.037 -0.193 0.000 0.787 261 A CB 0.245 19.104 19.000 -0.235 0.000 0.858 261 A HN 0.781 nan 8.150 nan 0.000 0.474 262 E N -1.308 118.747 120.200 -0.242 0.000 2.388 262 E HA 0.474 4.824 4.350 0.000 0.000 0.282 262 E C -2.165 174.354 176.600 -0.135 0.000 1.026 262 E CA -0.479 55.816 56.400 -0.175 0.000 0.820 262 E CB 1.929 31.503 29.700 -0.209 0.000 1.226 262 E HN -0.024 nan 8.360 nan 0.000 0.432 263 V N 2.001 121.915 119.914 -0.001 0.000 2.604 263 V HA 0.567 4.687 4.120 0.000 0.000 0.305 263 V C -0.808 175.370 176.094 0.139 0.000 1.043 263 V CA -0.759 61.586 62.300 0.075 0.000 0.888 263 V CB 1.608 33.460 31.823 0.049 0.000 0.995 263 V HN 0.795 nan 8.190 nan 0.000 0.429 264 C N 4.574 123.998 119.300 0.206 0.000 2.571 264 C HA 0.717 5.177 4.460 0.000 0.000 0.343 264 C C 1.001 176.046 174.990 0.093 0.000 1.082 264 C CA 0.492 59.553 59.018 0.073 0.000 1.339 264 C CB -0.366 27.343 27.740 -0.052 0.000 1.893 264 C HN 1.620 nan 8.230 nan 0.000 0.445 265 G N 4.620 113.438 108.800 0.030 0.000 2.622 265 G HA2 -0.363 3.597 3.960 0.000 0.000 0.307 265 G HA3 -0.363 3.597 3.960 0.000 0.000 0.307 265 G C 0.276 175.230 174.900 0.090 0.000 1.226 265 G CA 1.161 46.280 45.100 0.031 0.000 0.997 265 G HN 1.182 nan 8.290 nan 0.000 0.551 266 Y N 3.955 124.166 120.300 -0.149 0.000 2.495 266 Y HA 0.462 5.012 4.550 0.000 0.000 0.293 266 Y C 1.610 177.556 175.900 0.077 0.000 1.186 266 Y CA 0.359 58.401 58.100 -0.098 0.000 1.266 266 Y CB -0.087 38.197 38.460 -0.293 0.000 1.101 266 Y HN 0.383 nan 8.280 nan 0.000 0.517 267 R N 0.507 121.100 120.500 0.156 0.000 2.873 267 R HA 0.750 5.090 4.340 0.000 0.000 0.264 267 R C -1.433 175.000 176.300 0.221 0.000 1.026 267 R CA -1.100 55.132 56.100 0.220 0.000 1.002 267 R CB 1.994 32.525 30.300 0.384 0.000 1.174 267 R HN 0.141 nan 8.270 nan 0.000 0.488 268 L N -2.018 119.305 121.223 0.166 0.000 2.466 268 L HA 0.663 5.003 4.340 0.000 0.000 0.258 268 L C -0.829 175.824 176.870 -0.361 0.000 0.973 268 L CA -1.143 53.643 54.840 -0.090 0.000 0.826 268 L CB 2.240 44.096 42.059 -0.337 0.000 1.372 268 L HN 0.457 nan 8.230 nan 0.000 0.409 269 R N 2.262 122.261 120.500 -0.835 0.000 2.294 269 R HA 0.758 5.098 4.340 0.000 0.000 0.319 269 R C -1.491 174.335 176.300 -0.791 0.000 0.984 269 R CA -0.486 54.875 56.100 -1.231 0.000 0.861 269 R CB 1.105 30.401 30.300 -1.672 0.000 1.104 269 R HN 0.775 nan 8.270 nan 0.000 0.451 270 L N 3.516 124.198 121.223 -0.902 0.000 2.325 270 L HA 0.401 4.742 4.340 0.000 0.000 0.278 270 L C -0.478 176.006 176.870 -0.643 0.000 1.023 270 L CA -0.991 53.361 54.840 -0.814 0.000 0.811 270 L CB 1.654 43.031 42.059 -1.136 0.000 1.249 270 L HN 0.656 nan 8.230 nan 0.000 0.431 271 H N 2.043 120.853 119.070 -0.433 0.000 2.466 271 H HA 0.420 4.976 4.556 0.000 0.000 0.338 271 H C -1.208 174.058 175.328 -0.103 0.000 1.091 271 H CA -0.585 55.347 56.048 -0.193 0.000 1.207 271 H CB 1.034 30.742 29.762 -0.090 0.000 1.466 271 H HN 0.269 nan 8.280 nan 0.000 0.493 272 F N 3.509 123.157 119.950 -0.504 0.000 2.462 272 F HA 0.098 4.625 4.527 0.000 0.000 0.360 272 F C 0.394 175.962 175.800 -0.387 0.000 1.134 272 F CA -0.392 57.425 58.000 -0.305 0.000 1.148 272 F CB 0.083 38.933 39.000 -0.249 0.000 1.147 272 F HN 0.599 nan 8.300 nan 0.000 0.550 273 D N 2.544 122.969 120.400 0.042 0.000 2.581 273 D HA 0.268 4.908 4.640 0.000 0.000 0.238 273 D C 1.151 177.505 176.300 0.089 0.000 1.145 273 D CA 1.754 55.835 54.000 0.135 0.000 0.866 273 D CB 0.627 41.534 40.800 0.179 0.000 1.151 273 D HN 0.814 nan 8.370 nan 0.000 0.500 274 G N 1.164 110.005 108.800 0.068 0.000 2.268 274 G HA2 -0.291 3.669 3.960 0.000 0.000 0.240 274 G HA3 -0.291 3.669 3.960 0.000 0.000 0.240 274 G C 0.097 174.827 174.900 -0.283 0.000 1.010 274 G CA -0.064 44.961 45.100 -0.125 0.000 0.618 274 G HN 0.454 nan 8.290 nan 0.000 0.516 275 Y N 0.995 121.326 120.300 0.052 0.000 2.480 275 Y HA 0.724 5.274 4.550 0.000 0.000 0.323 275 Y C 1.146 177.151 175.900 0.176 0.000 1.267 275 Y CA -0.120 58.015 58.100 0.058 0.000 1.336 275 Y CB 1.002 39.419 38.460 -0.070 0.000 1.361 275 Y HN 0.179 nan 8.280 nan 0.000 0.518 276 S N 0.873 116.832 115.700 0.432 0.000 2.576 276 S HA 0.011 4.481 4.470 0.000 0.000 0.276 276 S C 1.122 175.919 174.600 0.327 0.000 1.339 276 S CA -0.605 57.776 58.200 0.302 0.000 1.039 276 S CB 0.505 63.791 63.200 0.143 0.000 0.902 276 S HN 0.754 nan 8.310 nan 0.000 0.516 277 E N 2.688 123.050 120.200 0.269 0.000 2.347 277 E HA -0.119 4.231 4.350 0.000 0.000 0.196 277 E C 2.051 178.713 176.600 0.103 0.000 1.008 277 E CA 1.284 57.833 56.400 0.250 0.000 0.852 277 E CB -1.568 28.184 29.700 0.087 0.000 0.783 277 E HN 0.756 nan 8.360 nan 0.000 0.505 278 C N 0.676 119.953 119.300 -0.039 0.000 2.409 278 C HA -0.005 4.455 4.460 0.000 0.000 0.288 278 C C 2.033 176.931 174.990 -0.153 0.000 1.395 278 C CA 0.544 59.477 59.018 -0.143 0.000 1.792 278 C CB -1.579 26.009 27.740 -0.252 0.000 1.847 278 C HN 0.322 nan 8.230 nan 0.000 0.534 279 H N 0.246 119.395 119.070 0.132 0.000 2.539 279 H HA 0.219 4.775 4.556 0.000 0.000 0.269 279 H C -0.211 175.335 175.328 0.362 0.000 0.980 279 H CA 0.261 56.409 56.048 0.166 0.000 1.152 279 H CB -0.335 29.419 29.762 -0.013 0.000 1.407 279 H HN 0.533 nan 8.280 nan 0.000 0.564 280 D N 1.513 122.099 120.400 0.310 0.000 2.423 280 D HA 0.126 4.766 4.640 0.000 0.000 0.238 280 D C 0.398 176.788 176.300 0.150 0.000 1.142 280 D CA 0.422 54.504 54.000 0.137 0.000 0.884 280 D CB 0.484 41.270 40.800 -0.025 0.000 1.199 280 D HN 0.188 nan 8.370 nan 0.000 0.438 281 F N -1.379 118.491 119.950 -0.134 0.000 2.664 281 F HA 0.733 5.260 4.527 0.000 0.000 0.317 281 F C -1.435 174.241 175.800 -0.206 0.000 1.108 281 F CA -1.486 56.466 58.000 -0.079 0.000 0.957 281 F CB 0.908 39.912 39.000 0.008 0.000 1.365 281 F HN 0.168 nan 8.300 nan 0.000 0.475 282 W N 1.975 123.329 121.300 0.091 0.000 2.551 282 W HA 0.715 5.375 4.660 0.000 0.000 0.330 282 W C -0.775 175.782 176.519 0.063 0.000 1.063 282 W CA -0.796 56.543 57.345 -0.009 0.000 1.222 282 W CB 1.982 31.467 29.460 0.041 0.000 1.349 282 W HN 0.571 nan 8.180 nan 0.000 0.536 283 V N 0.186 120.213 119.914 0.189 0.000 3.130 283 V HA 0.588 4.708 4.120 0.000 0.000 0.310 283 V C -0.510 175.610 176.094 0.044 0.000 1.158 283 V CA -1.359 60.998 62.300 0.094 0.000 1.029 283 V CB 1.652 33.459 31.823 -0.028 0.000 1.057 283 V HN 0.549 nan 8.190 nan 0.000 0.436 284 N N 0.960 119.669 118.700 0.014 0.000 2.483 284 N HA 0.480 5.220 4.740 0.000 0.000 0.269 284 N C 1.164 176.496 175.510 -0.297 0.000 1.209 284 N CA 0.189 53.210 53.050 -0.048 0.000 0.969 284 N CB 1.798 40.361 38.487 0.125 0.000 1.173 284 N HN 1.053 nan 8.380 nan 0.000 0.475 285 A N 1.300 123.757 122.820 -0.606 0.000 2.070 285 A HA -0.196 4.124 4.320 0.000 0.000 0.220 285 A C 1.159 178.533 177.584 -0.350 0.000 1.159 285 A CA 1.314 52.991 52.037 -0.600 0.000 0.656 285 A CB -0.543 18.024 19.000 -0.722 0.000 0.800 285 A HN 0.777 nan 8.150 nan 0.000 0.453 286 N N -0.274 118.260 118.700 -0.277 0.000 2.295 286 N HA 0.063 4.803 4.740 0.000 0.000 0.221 286 N C 0.098 175.595 175.510 -0.023 0.000 1.129 286 N CA 0.484 53.531 53.050 -0.005 0.000 0.836 286 N CB -0.616 38.001 38.487 0.217 0.000 1.040 286 N HN 0.126 nan 8.380 nan 0.000 0.494 287 S N 1.964 117.603 115.700 -0.102 0.000 2.563 287 S HA 0.067 4.537 4.470 0.000 0.000 0.294 287 S C -1.224 173.289 174.600 -0.145 0.000 1.279 287 S CA -0.803 57.326 58.200 -0.119 0.000 1.069 287 S CB 0.619 63.726 63.200 -0.155 0.000 0.828 287 S HN 0.276 nan 8.310 nan 0.000 0.497 288 P HA 0.149 nan 4.420 nan 0.000 0.249 288 P C -0.128 176.915 177.300 -0.427 0.000 1.229 288 P CA 0.272 63.236 63.100 -0.226 0.000 0.788 288 P CB 0.143 31.742 31.700 -0.167 0.000 1.072 289 D N 0.602 120.757 120.400 -0.408 0.000 2.342 289 D HA 0.153 4.793 4.640 0.000 0.000 0.221 289 D C 1.044 177.072 176.300 -0.454 0.000 1.101 289 D CA 0.248 53.981 54.000 -0.444 0.000 0.837 289 D CB 0.676 41.294 40.800 -0.303 0.000 0.938 289 D HN 0.399 nan 8.370 nan 0.000 0.508 290 I N -2.589 117.607 120.570 -0.623 0.000 2.828 290 I HA 0.505 4.675 4.170 0.000 0.000 0.302 290 I C -0.841 174.739 176.117 -0.896 0.000 1.101 290 I CA -0.825 60.187 61.300 -0.480 0.000 1.031 290 I CB 2.703 40.658 38.000 -0.076 0.000 1.231 290 I HN -0.255 nan 8.210 nan 0.000 0.427 291 H N 1.372 120.198 119.070 -0.407 0.000 3.012 291 H HA 0.460 5.016 4.556 0.000 0.000 0.367 291 H C -2.842 171.751 175.328 -1.225 0.000 1.211 291 H CA -1.586 53.862 56.048 -1.000 0.000 1.139 291 H CB 2.361 31.232 29.762 -1.485 0.000 1.838 291 H HN 0.416 nan 8.280 nan 0.000 0.550 292 P HA 0.090 nan 4.420 nan 0.000 0.272 292 P C -0.183 176.903 177.300 -0.356 0.000 1.223 292 P CA -0.330 62.230 63.100 -0.899 0.000 0.784 292 P CB 0.430 31.771 31.700 -0.598 0.000 0.923 293 A N 2.080 124.607 122.820 -0.489 0.000 2.591 293 A HA 0.318 4.638 4.320 0.000 0.000 0.244 293 A C 1.564 178.893 177.584 -0.425 0.000 1.031 293 A CA 1.092 52.573 52.037 -0.926 0.000 0.767 293 A CB -1.688 16.211 19.000 -1.835 0.000 0.942 293 A HN 0.919 nan 8.150 nan 0.000 0.514 294 G N 1.485 110.286 108.800 0.002 0.000 2.234 294 G HA2 -0.346 3.614 3.960 0.000 0.000 0.235 294 G HA3 -0.346 3.614 3.960 0.000 0.000 0.235 294 G C 0.893 175.863 174.900 0.117 0.000 0.997 294 G CA 0.959 46.145 45.100 0.144 0.000 0.623 294 G HN 1.459 nan 8.290 nan 0.000 0.514 295 W N 1.981 123.283 121.300 0.004 0.000 2.338 295 W HA -0.047 4.613 4.660 0.000 0.000 0.304 295 W C 2.390 178.877 176.519 -0.053 0.000 1.212 295 W CA 3.151 60.450 57.345 -0.076 0.000 1.264 295 W CB -0.614 28.760 29.460 -0.143 0.000 1.142 295 W HN 0.582 nan 8.180 nan 0.000 0.512 296 F N 1.678 121.661 119.950 0.054 0.000 2.126 296 F HA -0.209 4.319 4.527 0.000 0.000 0.299 296 F C 2.079 177.745 175.800 -0.223 0.000 1.096 296 F CA 2.004 59.890 58.000 -0.189 0.000 1.255 296 F CB -1.359 37.671 39.000 0.050 0.000 0.997 296 F HN 0.175 nan 8.300 nan 0.000 0.479 297 E N 1.004 120.492 120.200 -1.186 0.000 2.285 297 E HA -0.085 4.265 4.350 0.000 0.000 0.194 297 E C 1.679 178.000 176.600 -0.465 0.000 0.997 297 E CA 0.768 56.649 56.400 -0.866 0.000 0.845 297 E CB -0.473 28.669 29.700 -0.929 0.000 0.782 297 E HN 0.520 nan 8.360 nan 0.000 0.491 298 K N 0.757 120.908 120.400 -0.415 0.000 2.366 298 K HA -0.002 4.319 4.320 0.000 0.000 0.198 298 K C 1.330 177.734 176.600 -0.327 0.000 1.044 298 K CA 1.462 57.575 56.287 -0.290 0.000 0.973 298 K CB 0.313 32.691 32.500 -0.204 0.000 0.767 298 K HN 0.262 nan 8.250 nan 0.000 0.475 299 T N -4.306 109.962 114.554 -0.478 0.000 3.144 299 T HA 0.250 4.600 4.350 0.000 0.000 0.290 299 T C 0.952 175.356 174.700 -0.495 0.000 0.966 299 T CA 0.056 61.858 62.100 -0.495 0.000 0.907 299 T CB 0.984 69.335 68.868 -0.863 0.000 1.152 299 T HN 0.178 nan 8.240 nan 0.000 0.532 300 G N 2.000 110.538 108.800 -0.436 0.000 2.160 300 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 300 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 300 G C -0.296 174.285 174.900 -0.531 0.000 1.022 300 G CA -0.154 44.702 45.100 -0.408 0.000 0.741 300 G HN 0.752 nan 8.290 nan 0.000 0.508 301 H N 0.161 119.053 119.070 -0.297 0.000 2.457 301 H HA 0.362 4.918 4.556 0.000 0.000 0.335 301 H C 0.398 175.753 175.328 0.044 0.000 1.115 301 H CA -0.456 55.474 56.048 -0.196 0.000 1.219 301 H CB 1.313 30.733 29.762 -0.570 0.000 1.471 301 H HN 0.250 nan 8.280 nan 0.000 0.491 302 K N 2.068 122.590 120.400 0.203 0.000 2.298 302 K HA 0.200 4.521 4.320 0.000 0.000 0.280 302 K C -0.381 176.276 176.600 0.096 0.000 1.032 302 K CA -0.591 55.793 56.287 0.161 0.000 0.958 302 K CB 0.985 33.538 32.500 0.089 0.000 0.978 302 K HN 0.118 nan 8.250 nan 0.000 0.472 303 L N 3.224 124.384 121.223 -0.104 0.000 2.296 303 L HA 0.149 4.489 4.340 0.000 0.000 0.286 303 L C -0.749 175.878 176.870 -0.406 0.000 1.023 303 L CA -0.234 54.361 54.840 -0.408 0.000 0.812 303 L CB 1.443 42.871 42.059 -1.052 0.000 1.223 303 L HN 0.466 nan 8.230 nan 0.000 0.421 304 Q N 6.612 126.090 119.800 -0.537 0.000 2.294 304 Q HA 0.398 4.738 4.340 0.000 0.000 0.257 304 Q C -2.264 173.478 176.000 -0.430 0.000 0.955 304 Q CA -1.806 53.682 55.803 -0.526 0.000 0.936 304 Q CB 0.941 29.097 28.738 -0.970 0.000 1.188 304 Q HN 0.447 nan 8.270 nan 0.000 0.420 305 P HA 0.279 nan 4.420 nan 0.000 0.276 305 P C -2.499 174.657 177.300 -0.240 0.000 1.261 305 P CA -1.532 61.318 63.100 -0.416 0.000 0.800 305 P CB -0.391 31.209 31.700 -0.166 0.000 1.066 306 P HA 0.105 nan 4.420 nan 0.000 0.270 306 P C -0.036 177.197 177.300 -0.112 0.000 1.223 306 P CA -0.104 62.872 63.100 -0.206 0.000 0.785 306 P CB 0.207 31.714 31.700 -0.323 0.000 0.923 307 K N 1.131 121.315 120.400 -0.360 0.000 2.524 307 K HA 0.159 4.479 4.320 0.000 0.000 0.279 307 K C 1.188 177.724 176.600 -0.107 0.000 0.993 307 K CA 1.089 57.102 56.287 -0.456 0.000 1.030 307 K CB -0.786 31.118 32.500 -0.993 0.000 0.891 307 K HN 0.762 nan 8.250 nan 0.000 0.488 308 G N 2.469 111.256 108.800 -0.023 0.000 2.184 308 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 308 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 308 G C -0.291 174.673 174.900 0.107 0.000 0.975 308 G CA 0.837 45.958 45.100 0.035 0.000 0.642 308 G HN 0.733 nan 8.290 nan 0.000 0.536 315 S N 4.381 119.706 115.700 -0.625 0.000 2.502 315 S HA 0.349 4.819 4.470 0.000 0.000 0.304 315 S C 0.248 174.389 174.600 -0.765 0.000 1.097 315 S CA -0.630 57.309 58.200 -0.434 0.000 1.045 315 S CB 1.193 64.346 63.200 -0.078 0.000 1.019 315 S HN 0.890 nan 8.310 nan 0.000 0.481 316 W N 2.496 123.631 121.300 -0.275 0.000 2.318 316 W HA -0.184 4.476 4.660 0.000 0.000 0.313 316 W C 2.973 179.508 176.519 0.028 0.000 1.221 316 W CA 1.986 59.334 57.345 0.005 0.000 1.266 316 W CB -0.302 29.317 29.460 0.265 0.000 1.150 316 W HN 0.958 nan 8.180 nan 0.000 0.496 317 S N -0.368 115.492 115.700 0.267 0.000 2.368 317 S HA -0.332 4.138 4.470 0.000 0.000 0.225 317 S C 1.819 176.491 174.600 0.119 0.000 1.030 317 S CA 1.576 59.882 58.200 0.177 0.000 0.999 317 S CB -0.902 62.373 63.200 0.125 0.000 0.844 317 S HN 0.508 nan 8.310 nan 0.000 0.459 318 Q N -0.668 119.170 119.800 0.063 0.000 2.079 318 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 318 Q C 2.071 178.127 176.000 0.093 0.000 0.974 318 Q CA 1.474 57.309 55.803 0.052 0.000 0.840 318 Q CB -0.349 28.400 28.738 0.020 0.000 0.898 318 Q HN 0.729 nan 8.270 nan 0.000 0.430 319 Y N 0.902 121.141 120.300 -0.101 0.000 2.181 319 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 319 Y C 1.788 177.748 175.900 0.101 0.000 1.146 319 Y CA 1.499 59.574 58.100 -0.042 0.000 1.164 319 Y CB -0.152 38.139 38.460 -0.282 0.000 0.982 319 Y HN 0.109 nan 8.280 nan 0.000 0.515 320 L N -0.676 120.669 121.223 0.203 0.000 2.141 320 L HA -0.185 4.155 4.340 0.000 0.000 0.209 320 L C 2.589 179.494 176.870 0.058 0.000 1.094 320 L CA 1.119 56.048 54.840 0.149 0.000 0.763 320 L CB -0.481 41.726 42.059 0.247 0.000 0.908 320 L HN 0.136 nan 8.230 nan 0.000 0.437 321 R N -0.342 120.194 120.500 0.060 0.000 2.062 321 R HA -0.105 4.236 4.340 0.000 0.000 0.231 321 R C 2.585 178.889 176.300 0.006 0.000 1.136 321 R CA 1.633 57.754 56.100 0.034 0.000 0.948 321 R CB -0.314 30.011 30.300 0.041 0.000 0.845 321 R HN 0.230 nan 8.270 nan 0.000 0.430 322 S N 0.076 115.775 115.700 -0.002 0.000 2.368 322 S HA -0.192 4.278 4.470 0.000 0.000 0.226 322 S C 2.063 176.626 174.600 -0.063 0.000 1.044 322 S CA 2.233 60.421 58.200 -0.020 0.000 1.062 322 S CB -0.480 62.727 63.200 0.010 0.000 0.931 322 S HN 0.620 nan 8.310 nan 0.000 0.440 323 T N -1.282 113.186 114.554 -0.144 0.000 3.067 323 T HA 0.096 4.446 4.350 0.000 0.000 0.261 323 T C 0.646 175.307 174.700 -0.064 0.000 1.110 323 T CA 0.186 62.194 62.100 -0.154 0.000 1.113 323 T CB -0.183 68.493 68.868 -0.320 0.000 0.917 323 T HN 0.149 nan 8.240 nan 0.000 0.499 324 R N 0.622 121.103 120.500 -0.033 0.000 3.627 324 R HA -0.102 4.238 4.340 0.000 0.000 0.281 324 R C 0.312 176.620 176.300 0.014 0.000 1.140 324 R CA 0.715 56.815 56.100 -0.000 0.000 0.761 324 R CB -2.848 27.453 30.300 0.001 0.000 1.181 324 R HN 0.804 nan 8.270 nan 0.000 0.472 325 A N 0.784 123.617 122.820 0.021 0.000 2.264 325 A HA 0.530 4.850 4.320 0.000 0.000 0.304 325 A C 0.594 178.229 177.584 0.086 0.000 1.100 325 A CA -0.269 51.802 52.037 0.057 0.000 0.839 325 A CB 0.757 19.804 19.000 0.078 0.000 1.121 325 A HN 0.307 nan 8.150 nan 0.000 0.496 326 Q N 0.669 120.522 119.800 0.089 0.000 2.309 326 Q HA 0.675 5.016 4.340 0.000 0.000 0.264 326 Q C -0.474 175.585 176.000 0.098 0.000 1.008 326 Q CA -0.675 55.176 55.803 0.080 0.000 0.853 326 Q CB 1.728 30.497 28.738 0.052 0.000 1.314 326 Q HN 0.951 nan 8.270 nan 0.000 0.448 327 A N 2.488 125.345 122.820 0.062 0.000 2.440 327 A HA 0.558 4.878 4.320 0.000 0.000 0.251 327 A C 0.224 177.823 177.584 0.025 0.000 1.089 327 A CA 0.073 52.111 52.037 0.000 0.000 0.779 327 A CB 0.139 19.044 19.000 -0.158 0.000 1.022 327 A HN 0.954 nan 8.150 nan 0.000 0.492 328 A N 4.653 127.523 122.820 0.084 0.000 2.566 328 A HA 0.450 4.770 4.320 0.000 0.000 0.245 328 A C -2.134 175.487 177.584 0.063 0.000 1.056 328 A CA -0.640 51.442 52.037 0.074 0.000 0.757 328 A CB -0.751 18.396 19.000 0.246 0.000 0.979 328 A HN 0.641 nan 8.150 nan 0.000 0.508 329 P HA 0.081 nan 4.420 nan 0.000 0.267 329 P C 0.514 177.812 177.300 -0.003 0.000 1.200 329 P CA -0.098 62.973 63.100 -0.047 0.000 0.772 329 P CB 0.532 32.181 31.700 -0.086 0.000 0.855 330 K N 1.477 121.931 120.400 0.091 0.000 2.103 330 K HA -0.206 4.115 4.320 0.000 0.000 0.207 330 K C 1.926 178.634 176.600 0.180 0.000 1.048 330 K CA 1.403 57.792 56.287 0.169 0.000 0.930 330 K CB -0.448 32.129 32.500 0.128 0.000 0.716 330 K HN 0.701 nan 8.250 nan 0.000 0.444 331 H N 0.846 119.981 119.070 0.108 0.000 2.518 331 H HA -0.060 4.497 4.556 0.000 0.000 0.289 331 H C 1.683 177.011 175.328 0.000 0.000 1.051 331 H CA 0.832 56.917 56.048 0.062 0.000 1.280 331 H CB -0.448 29.326 29.762 0.021 0.000 1.380 331 H HN 0.181 nan 8.280 nan 0.000 0.566 332 L N -0.156 120.677 121.223 -0.650 0.000 2.275 332 L HA -0.017 4.323 4.340 0.000 0.000 0.215 332 L C 0.362 176.964 176.870 -0.447 0.000 1.119 332 L CA 0.524 54.946 54.840 -0.697 0.000 0.790 332 L CB -0.350 40.906 42.059 -1.339 0.000 0.919 332 L HN 0.023 nan 8.230 nan 0.000 0.443 333 F N -0.651 119.239 119.950 -0.100 0.000 2.405 333 F HA 0.124 4.651 4.527 0.000 0.000 0.355 333 F C 1.283 177.083 175.800 0.000 0.000 1.121 333 F CA -0.615 57.372 58.000 -0.021 0.000 1.112 333 F CB 1.059 40.030 39.000 -0.049 0.000 1.126 333 F HN -0.277 nan 8.300 nan 0.000 0.481 334 V N -0.299 119.695 119.914 0.134 0.000 2.490 334 V HA -0.115 4.005 4.120 0.000 0.000 0.250 334 V C 0.826 176.985 176.094 0.109 0.000 1.061 334 V CA 1.387 63.753 62.300 0.110 0.000 1.064 334 V CB -0.439 31.430 31.823 0.076 0.000 0.670 334 V HN 0.605 nan 8.190 nan 0.000 0.461 335 S N 0.267 116.023 115.700 0.093 0.000 2.594 335 S HA 0.496 4.966 4.470 0.000 0.000 0.322 335 S C 0.119 174.774 174.600 0.092 0.000 1.085 335 S CA -0.563 57.684 58.200 0.079 0.000 1.116 335 S CB 1.007 64.222 63.200 0.025 0.000 0.979 335 S HN 0.650 nan 8.310 nan 0.000 0.465 336 Q N 2.427 122.248 119.800 0.035 0.000 2.135 336 Q HA 0.318 4.658 4.340 0.000 0.000 0.222 336 Q C 0.071 175.998 176.000 -0.121 0.000 0.808 336 Q CA -0.290 55.477 55.803 -0.061 0.000 1.049 336 Q CB 0.802 29.420 28.738 -0.199 0.000 1.168 336 Q HN 0.752 nan 8.270 nan 0.000 0.483 337 S N -0.057 115.691 115.700 0.079 0.000 3.635 337 S HA -0.205 4.265 4.470 0.000 0.000 0.328 337 S C 0.208 174.840 174.600 0.053 0.000 1.135 337 S CA 0.998 59.263 58.200 0.109 0.000 0.942 337 S CB -1.591 61.709 63.200 0.166 0.000 0.930 337 S HN 0.683 nan 8.310 nan 0.000 0.512 338 H N 0.015 119.178 119.070 0.156 0.000 2.622 338 H HA 0.246 4.802 4.556 0.000 0.000 0.269 338 H C 1.257 176.647 175.328 0.104 0.000 0.977 338 H CA 0.413 56.529 56.048 0.114 0.000 1.179 338 H CB 0.546 30.371 29.762 0.104 0.000 1.458 338 H HN 0.539 nan 8.280 nan 0.000 0.531 339 S N 0.775 116.600 115.700 0.209 0.000 2.713 339 S HA 0.342 4.812 4.470 0.000 0.000 0.283 339 S C -2.591 172.095 174.600 0.144 0.000 1.161 339 S CA -1.702 56.595 58.200 0.161 0.000 0.999 339 S CB 1.498 64.783 63.200 0.142 0.000 1.039 339 S HN -0.128 nan 8.310 nan 0.000 0.548 340 P HA 0.155 nan 4.420 nan 0.000 0.259 340 P C -2.164 175.218 177.300 0.138 0.000 1.163 340 P CA -0.411 62.762 63.100 0.122 0.000 0.760 340 P CB -0.297 31.469 31.700 0.110 0.000 0.762 341 P HA 0.222 nan 4.420 nan 0.000 0.274 341 P C -2.601 174.808 177.300 0.182 0.000 1.256 341 P CA -1.880 61.320 63.100 0.167 0.000 0.795 341 P CB -0.537 31.258 31.700 0.157 0.000 1.038 342 P HA 0.226 nan 4.420 nan 0.000 0.275 342 P C -0.079 177.376 177.300 0.258 0.000 1.276 342 P CA 0.057 63.300 63.100 0.238 0.000 0.782 342 P CB 0.049 31.926 31.700 0.296 0.000 0.851 343 L N 3.015 124.391 121.223 0.254 0.000 2.513 343 L HA 0.183 4.523 4.340 0.000 0.000 0.272 343 L C 1.761 178.754 176.870 0.204 0.000 1.187 343 L CA 1.275 56.282 54.840 0.278 0.000 0.895 343 L CB -0.466 41.802 42.059 0.347 0.000 1.147 343 L HN 0.790 nan 8.230 nan 0.000 0.483 344 G N 2.840 111.689 108.800 0.082 0.000 2.241 344 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 344 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 344 G C 0.097 174.663 174.900 -0.556 0.000 0.998 344 G CA -0.446 44.403 45.100 -0.418 0.000 0.621 344 G HN 0.407 nan 8.290 nan 0.000 0.519 345 F N 2.861 122.598 119.950 -0.355 0.000 2.335 345 F HA 0.555 5.082 4.527 0.000 0.000 0.365 345 F C 0.620 176.268 175.800 -0.254 0.000 1.122 345 F CA -0.440 57.276 58.000 -0.472 0.000 1.151 345 F CB 1.186 39.680 39.000 -0.844 0.000 1.282 345 F HN -0.042 nan 8.300 nan 0.000 0.513 346 Q N 2.278 122.012 119.800 -0.110 0.000 2.266 346 Q HA 0.393 4.733 4.340 0.000 0.000 0.261 346 Q C -0.239 175.747 176.000 -0.024 0.000 0.985 346 Q CA -0.977 54.806 55.803 -0.034 0.000 0.873 346 Q CB 2.810 31.520 28.738 -0.046 0.000 1.306 346 Q HN 0.290 nan 8.270 nan 0.000 0.447 347 V N 1.302 121.225 119.914 0.014 0.000 2.720 347 V HA 0.096 4.217 4.120 0.000 0.000 0.307 347 V C 1.477 177.567 176.094 -0.006 0.000 1.071 347 V CA 1.998 64.306 62.300 0.014 0.000 1.199 347 V CB 0.090 31.924 31.823 0.017 0.000 0.900 347 V HN 1.120 nan 8.190 nan 0.000 0.494 348 G N 3.690 112.490 108.800 0.001 0.000 2.199 348 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 348 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 348 G C 0.190 175.086 174.900 -0.006 0.000 0.982 348 G CA 0.287 45.389 45.100 0.002 0.000 0.632 348 G HN 0.556 nan 8.290 nan 0.000 0.529 349 M N 0.612 120.190 119.600 -0.037 0.000 2.240 349 M HA 0.413 4.893 4.480 0.000 0.000 0.333 349 M C 0.705 176.990 176.300 -0.026 0.000 1.110 349 M CA 0.507 55.764 55.300 -0.072 0.000 1.173 349 M CB 0.752 33.248 32.600 -0.173 0.000 1.458 349 M HN 0.080 nan 8.290 nan 0.000 0.458 350 K N 2.759 123.148 120.400 -0.018 0.000 2.295 350 K HA 0.902 5.222 4.320 0.000 0.000 0.239 350 K C -1.006 175.575 176.600 -0.031 0.000 0.991 350 K CA -0.825 55.508 56.287 0.076 0.000 0.845 350 K CB 2.258 34.920 32.500 0.271 0.000 1.197 350 K HN 0.689 nan 8.250 nan 0.000 0.441 351 L N -2.566 118.707 121.223 0.084 0.000 2.999 351 L HA 0.513 4.854 4.340 0.000 0.000 0.274 351 L C -1.599 175.423 176.870 0.254 0.000 1.044 351 L CA -1.123 53.775 54.840 0.096 0.000 0.943 351 L CB 1.829 44.038 42.059 0.250 0.000 1.522 351 L HN 0.500 nan 8.230 nan 0.000 0.400 352 E N 0.507 120.849 120.200 0.236 0.000 2.183 352 E HA 0.793 5.143 4.350 0.000 0.000 0.271 352 E C -0.971 175.774 176.600 0.241 0.000 0.919 352 E CA -0.878 55.715 56.400 0.322 0.000 0.781 352 E CB 2.234 32.163 29.700 0.383 0.000 1.140 352 E HN 0.811 nan 8.360 nan 0.000 0.402 353 A N 2.090 125.078 122.820 0.280 0.000 2.486 353 A HA 0.426 4.747 4.320 0.000 0.000 0.300 353 A C -0.708 177.153 177.584 0.463 0.000 1.048 353 A CA -0.716 51.505 52.037 0.306 0.000 0.696 353 A CB 1.243 20.315 19.000 0.121 0.000 1.278 353 A HN 0.394 nan 8.150 nan 0.000 0.405 354 V N 2.496 122.657 119.914 0.411 0.000 2.540 354 V HA 0.021 4.141 4.120 0.000 0.000 0.297 354 V C 0.423 176.718 176.094 0.334 0.000 1.024 354 V CA 0.292 62.784 62.300 0.320 0.000 1.105 354 V CB 0.624 32.632 31.823 0.308 0.000 0.938 354 V HN 0.875 nan 8.190 nan 0.000 0.482 355 D N 5.503 125.905 120.400 0.003 0.000 2.344 355 D HA 0.078 4.718 4.640 0.000 0.000 0.253 355 D C 1.355 177.571 176.300 -0.141 0.000 1.255 355 D CA -0.232 53.591 54.000 -0.296 0.000 0.894 355 D CB 0.650 41.049 40.800 -0.669 0.000 1.067 355 D HN 0.389 nan 8.370 nan 0.000 0.492 356 R N 3.644 124.086 120.500 -0.097 0.000 2.237 356 R HA -0.033 4.307 4.340 0.000 0.000 0.219 356 R C 1.464 177.667 176.300 -0.160 0.000 1.080 356 R CA 0.605 56.556 56.100 -0.247 0.000 0.995 356 R CB -0.128 29.887 30.300 -0.476 0.000 0.875 356 R HN 0.563 nan 8.270 nan 0.000 0.462 357 M N 0.115 119.656 119.600 -0.099 0.000 2.514 357 M HA 0.036 4.516 4.480 0.000 0.000 0.258 357 M C 0.001 176.250 176.300 -0.086 0.000 1.119 357 M CA 0.759 56.022 55.300 -0.063 0.000 1.111 357 M CB 0.367 32.983 32.600 0.028 0.000 1.390 357 M HN -0.029 nan 8.290 nan 0.000 0.475 358 N N 0.021 118.638 118.700 -0.139 0.000 2.697 358 N HA 0.193 4.933 4.740 0.000 0.000 0.253 358 N C -2.434 172.996 175.510 -0.133 0.000 1.604 358 N CA -0.668 52.294 53.050 -0.146 0.000 0.772 358 N CB 1.005 39.363 38.487 -0.215 0.000 1.267 358 N HN -0.070 nan 8.380 nan 0.000 0.510 359 P HA -0.067 nan 4.420 nan 0.000 0.234 359 P C 1.446 178.734 177.300 -0.020 0.000 1.167 359 P CA 0.882 63.949 63.100 -0.056 0.000 0.763 359 P CB 0.187 31.853 31.700 -0.057 0.000 0.835 360 S N -1.199 114.479 115.700 -0.036 0.000 2.481 360 S HA -0.026 4.444 4.470 0.000 0.000 0.231 360 S C 0.780 175.376 174.600 -0.006 0.000 0.996 360 S CA 0.373 58.564 58.200 -0.014 0.000 0.942 360 S CB -1.034 62.150 63.200 -0.027 0.000 0.768 360 S HN 0.087 nan 8.310 nan 0.000 0.520 361 L N 2.434 123.631 121.223 -0.044 0.000 2.264 361 L HA 0.539 4.880 4.340 0.000 0.000 0.289 361 L C -0.852 176.022 176.870 0.006 0.000 1.044 361 L CA -0.788 54.018 54.840 -0.057 0.000 0.807 361 L CB 1.547 43.505 42.059 -0.169 0.000 1.192 361 L HN -0.013 nan 8.230 nan 0.000 0.425 362 V N 2.540 122.502 119.914 0.080 0.000 2.417 362 V HA 0.447 4.567 4.120 0.000 0.000 0.291 362 V C -0.093 176.090 176.094 0.149 0.000 1.024 362 V CA -0.393 62.014 62.300 0.179 0.000 0.861 362 V CB 1.544 33.538 31.823 0.285 0.000 0.985 362 V HN 0.903 nan 8.190 nan 0.000 0.436 363 C N 3.446 122.877 119.300 0.218 0.000 2.848 363 C HA 0.637 5.098 4.460 0.000 0.000 0.317 363 C C 0.173 175.288 174.990 0.208 0.000 1.260 363 C CA -1.049 58.067 59.018 0.165 0.000 1.656 363 C CB 1.782 29.629 27.740 0.178 0.000 2.174 363 C HN 0.569 nan 8.230 nan 0.000 0.479 364 V N 2.195 122.107 119.914 -0.002 0.000 2.529 364 V HA 0.485 4.605 4.120 0.000 0.000 0.292 364 V C 0.591 176.758 176.094 0.121 0.000 1.028 364 V CA 0.812 63.092 62.300 -0.033 0.000 1.074 364 V CB 0.271 31.691 31.823 -0.672 0.000 0.958 364 V HN 1.138 nan 8.190 nan 0.000 0.481 365 A N 4.526 127.467 122.820 0.202 0.000 2.594 365 A HA 0.893 5.213 4.320 0.000 0.000 0.291 365 A C -0.604 177.043 177.584 0.104 0.000 1.105 365 A CA -0.580 51.437 52.037 -0.033 0.000 0.694 365 A CB 2.118 20.869 19.000 -0.415 0.000 1.291 365 A HN 0.653 nan 8.150 nan 0.000 0.410 366 S N -0.588 115.129 115.700 0.027 0.000 2.570 366 S HA 0.591 5.061 4.470 0.000 0.000 0.286 366 S C -0.692 173.924 174.600 0.026 0.000 1.099 366 S CA -0.549 57.700 58.200 0.083 0.000 0.913 366 S CB 1.770 65.061 63.200 0.152 0.000 1.085 366 S HN 0.787 nan 8.310 nan 0.000 0.480 367 V N 2.930 122.861 119.914 0.027 0.000 2.455 367 V HA 0.249 4.369 4.120 0.000 0.000 0.273 367 V C 1.283 177.392 176.094 0.025 0.000 1.045 367 V CA 0.156 62.473 62.300 0.029 0.000 0.976 367 V CB 0.417 32.240 31.823 0.000 0.000 0.993 367 V HN 1.164 nan 8.190 nan 0.000 0.475 368 T N -0.833 113.722 114.554 0.001 0.000 3.040 368 T HA 0.258 4.608 4.350 0.000 0.000 0.266 368 T C 0.092 174.806 174.700 0.024 0.000 1.005 368 T CA -0.142 61.953 62.100 -0.007 0.000 0.906 368 T CB 0.377 69.210 68.868 -0.059 0.000 1.082 368 T HN 0.554 nan 8.240 nan 0.000 0.531 369 D N 0.081 120.508 120.400 0.045 0.000 2.717 369 D HA 0.493 5.133 4.640 0.000 0.000 0.223 369 D C -1.816 174.655 176.300 0.285 0.000 1.240 369 D CA -0.369 53.748 54.000 0.196 0.000 0.801 369 D CB 2.684 43.638 40.800 0.256 0.000 1.556 369 D HN 0.009 nan 8.370 nan 0.000 0.462 370 V N 2.269 122.429 119.914 0.410 0.000 2.569 370 V HA 0.572 4.692 4.120 0.000 0.000 0.301 370 V C -0.594 175.790 176.094 0.483 0.000 1.044 370 V CA -0.660 61.898 62.300 0.429 0.000 0.874 370 V CB 1.977 33.968 31.823 0.280 0.000 1.002 370 V HN 0.424 nan 8.190 nan 0.000 0.424 371 V N 4.129 124.342 119.914 0.499 0.000 2.532 371 V HA 0.482 4.602 4.120 0.000 0.000 0.294 371 V C 0.146 176.393 176.094 0.255 0.000 1.036 371 V CA -0.476 62.051 62.300 0.378 0.000 0.876 371 V CB 1.177 33.204 31.823 0.339 0.000 1.012 371 V HN 1.010 nan 8.190 nan 0.000 0.432 372 D N 3.110 123.641 120.400 0.217 0.000 3.608 372 D HA -0.283 4.357 4.640 0.000 0.000 0.152 372 D C 1.680 178.081 176.300 0.169 0.000 0.971 372 D CA 2.096 56.198 54.000 0.170 0.000 1.072 372 D CB -0.689 40.192 40.800 0.135 0.000 0.507 372 D HN 0.856 nan 8.370 nan 0.000 0.520 373 S N 1.087 116.867 115.700 0.134 0.000 2.603 373 S HA 0.078 4.548 4.470 0.000 0.000 0.220 373 S C 0.875 175.547 174.600 0.121 0.000 0.967 373 S CA 0.483 58.758 58.200 0.125 0.000 0.920 373 S CB 0.308 63.563 63.200 0.092 0.000 0.773 373 S HN 0.290 nan 8.310 nan 0.000 0.529 374 R N 0.212 120.800 120.500 0.146 0.000 2.873 374 R HA 0.690 5.030 4.340 0.000 0.000 0.264 374 R C -1.127 175.348 176.300 0.292 0.000 1.026 374 R CA -0.864 55.292 56.100 0.093 0.000 1.002 374 R CB 1.254 31.619 30.300 0.108 0.000 1.174 374 R HN 0.429 nan 8.270 nan 0.000 0.488 375 F N -0.839 119.238 119.950 0.211 0.000 2.613 375 F HA 0.576 5.103 4.527 0.000 0.000 0.314 375 F C -1.252 174.465 175.800 -0.138 0.000 1.075 375 F CA -1.590 56.471 58.000 0.102 0.000 0.945 375 F CB 0.850 39.818 39.000 -0.052 0.000 1.310 375 F HN 0.186 nan 8.300 nan 0.000 0.467 376 L N 2.706 123.715 121.223 -0.357 0.000 2.282 376 L HA 0.684 5.024 4.340 0.000 0.000 0.288 376 L C -0.992 175.676 176.870 -0.336 0.000 1.033 376 L CA -0.649 53.707 54.840 -0.807 0.000 0.807 376 L CB 1.481 42.779 42.059 -1.270 0.000 1.209 376 L HN 0.611 nan 8.230 nan 0.000 0.423 377 V N 5.193 124.847 119.914 -0.433 0.000 2.406 377 V HA 0.278 4.398 4.120 0.000 0.000 0.272 377 V C -0.565 175.228 176.094 -0.502 0.000 1.043 377 V CA -0.473 61.548 62.300 -0.465 0.000 0.915 377 V CB 0.789 32.170 31.823 -0.738 0.000 0.988 377 V HN 0.835 nan 8.190 nan 0.000 0.466 378 H N 4.569 123.371 119.070 -0.447 0.000 2.495 378 H HA 0.559 5.115 4.556 0.000 0.000 0.348 378 H C -1.170 173.934 175.328 -0.373 0.000 1.113 378 H CA -1.036 54.836 56.048 -0.293 0.000 1.195 378 H CB 1.212 30.916 29.762 -0.097 0.000 1.521 378 H HN 0.445 nan 8.280 nan 0.000 0.509 379 F N 3.151 122.719 119.950 -0.638 0.000 2.390 379 F HA 0.161 4.688 4.527 0.000 0.000 0.361 379 F C 0.277 175.860 175.800 -0.360 0.000 1.124 379 F CA -0.655 57.111 58.000 -0.390 0.000 1.149 379 F CB 0.317 39.111 39.000 -0.344 0.000 1.160 379 F HN 0.563 nan 8.300 nan 0.000 0.501 380 D N 2.869 123.302 120.400 0.055 0.000 2.533 380 D HA -0.075 4.565 4.640 0.000 0.000 0.236 380 D C 1.032 177.467 176.300 0.224 0.000 1.137 380 D CA 1.025 55.142 54.000 0.196 0.000 0.867 380 D CB 0.142 41.087 40.800 0.240 0.000 1.170 380 D HN 0.546 nan 8.370 nan 0.000 0.474 381 N N 0.510 119.334 118.700 0.206 0.000 2.863 381 N HA -0.206 4.535 4.740 0.000 0.000 0.245 381 N C -1.150 174.273 175.510 -0.145 0.000 1.001 381 N CA 0.733 53.802 53.050 0.033 0.000 0.901 381 N CB -0.923 37.520 38.487 -0.073 0.000 1.124 381 N HN 0.484 nan 8.380 nan 0.000 0.582 382 W N 1.005 122.362 121.300 0.095 0.000 2.485 382 W HA 0.379 5.039 4.660 0.000 0.000 0.364 382 W C 0.935 177.620 176.519 0.276 0.000 1.171 382 W CA -0.215 57.207 57.345 0.129 0.000 1.304 382 W CB 0.154 29.649 29.460 0.058 0.000 1.335 382 W HN 0.063 nan 8.180 nan 0.000 0.643 383 D N -0.623 120.115 120.400 0.564 0.000 2.414 383 D HA -0.017 4.624 4.640 0.000 0.000 0.259 383 D C 0.724 177.342 176.300 0.530 0.000 1.269 383 D CA -0.081 54.197 54.000 0.462 0.000 1.028 383 D CB 0.152 41.147 40.800 0.325 0.000 1.093 383 D HN 0.451 nan 8.370 nan 0.000 0.545 384 D N -2.165 118.467 120.400 0.387 0.000 2.339 384 D HA -0.099 4.541 4.640 0.000 0.000 0.217 384 D C 1.361 177.763 176.300 0.169 0.000 1.050 384 D CA 0.676 54.876 54.000 0.332 0.000 0.856 384 D CB -0.764 40.179 40.800 0.238 0.000 0.922 384 D HN 0.459 nan 8.370 nan 0.000 0.518 385 T N -1.832 112.742 114.554 0.033 0.000 2.849 385 T HA -0.223 4.128 4.350 0.000 0.000 0.270 385 T C 1.471 175.954 174.700 -0.361 0.000 1.066 385 T CA 0.946 62.863 62.100 -0.306 0.000 1.130 385 T CB -0.852 67.708 68.868 -0.515 0.000 0.864 385 T HN 0.237 nan 8.240 nan 0.000 0.481 386 Y N 1.268 121.604 120.300 0.061 0.000 2.466 386 Y HA 0.328 4.878 4.550 0.000 0.000 0.272 386 Y C 0.622 176.676 175.900 0.256 0.000 1.169 386 Y CA -1.251 56.890 58.100 0.068 0.000 1.285 386 Y CB -0.293 38.084 38.460 -0.139 0.000 1.078 386 Y HN 0.150 nan 8.280 nan 0.000 0.523 387 D N 0.692 121.258 120.400 0.276 0.000 2.423 387 D HA 0.080 4.720 4.640 0.000 0.000 0.238 387 D C -0.534 175.813 176.300 0.079 0.000 1.142 387 D CA 0.699 54.751 54.000 0.085 0.000 0.884 387 D CB 0.281 41.100 40.800 0.032 0.000 1.199 387 D HN 0.280 nan 8.370 nan 0.000 0.438 388 Y N -1.990 118.267 120.300 -0.072 0.000 2.544 388 Y HA 0.558 5.109 4.550 0.000 0.000 0.342 388 Y C -1.458 174.310 175.900 -0.219 0.000 1.062 388 Y CA -1.664 56.385 58.100 -0.084 0.000 1.023 388 Y CB 0.394 38.845 38.460 -0.015 0.000 1.308 388 Y HN 0.274 nan 8.280 nan 0.000 0.457 389 W N 2.736 124.082 121.300 0.077 0.000 2.315 389 W HA 0.594 5.254 4.660 0.000 0.000 0.316 389 W C -0.148 176.300 176.519 -0.118 0.000 1.211 389 W CA 0.145 57.450 57.345 -0.067 0.000 1.201 389 W CB 1.525 30.953 29.460 -0.054 0.000 1.184 389 W HN 1.025 nan 8.180 nan 0.000 0.544 390 C N 0.953 120.140 119.300 -0.188 0.000 3.314 390 C HA 0.752 5.212 4.460 0.000 0.000 0.344 390 C C -0.708 173.799 174.990 -0.804 0.000 1.461 390 C CA -1.008 57.801 59.018 -0.349 0.000 1.249 390 C CB 1.151 28.793 27.740 -0.163 0.000 1.632 390 C HN 0.702 nan 8.230 nan 0.000 0.452 391 D N -0.762 119.320 120.400 -0.530 0.000 2.467 391 D HA 0.660 5.300 4.640 0.000 0.000 0.245 391 D C -2.410 173.755 176.300 -0.225 0.000 1.038 391 D CA -1.794 51.967 54.000 -0.398 0.000 1.038 391 D CB 0.652 41.374 40.800 -0.130 0.000 1.278 391 D HN 0.251 nan 8.370 nan 0.000 0.564 392 P HA -0.085 nan 4.420 nan 0.000 0.223 392 P C 0.934 178.258 177.300 0.039 0.000 1.144 392 P CA 1.390 64.444 63.100 -0.076 0.000 0.783 392 P CB 0.018 31.772 31.700 0.089 0.000 0.771 393 S N -2.820 112.889 115.700 0.016 0.000 2.593 393 S HA 0.078 4.548 4.470 0.000 0.000 0.217 393 S C 1.033 175.600 174.600 -0.056 0.000 0.966 393 S CA -0.323 57.886 58.200 0.016 0.000 0.914 393 S CB -0.908 62.304 63.200 0.020 0.000 0.776 393 S HN -0.003 nan 8.310 nan 0.000 0.523 394 S N 3.259 118.924 115.700 -0.059 0.000 2.593 394 S HA 0.134 4.604 4.470 0.000 0.000 0.300 394 S C -1.651 172.801 174.600 -0.247 0.000 1.267 394 S CA -0.836 57.302 58.200 -0.103 0.000 1.065 394 S CB 0.558 63.768 63.200 0.017 0.000 0.807 394 S HN 0.238 nan 8.310 nan 0.000 0.499 395 P HA 0.032 nan 4.420 nan 0.000 0.230 395 P C -0.215 176.597 177.300 -0.813 0.000 1.158 395 P CA 0.897 63.529 63.100 -0.779 0.000 0.769 395 P CB 0.013 31.015 31.700 -1.164 0.000 0.807 396 Y N -0.661 119.524 120.300 -0.192 0.000 2.458 396 Y HA 0.268 4.818 4.550 0.000 0.000 0.256 396 Y C 1.320 177.109 175.900 -0.184 0.000 1.159 396 Y CA -0.776 57.239 58.100 -0.141 0.000 1.261 396 Y CB -0.276 38.141 38.460 -0.072 0.000 1.119 396 Y HN -0.042 nan 8.280 nan 0.000 0.524 397 I N -2.369 118.045 120.570 -0.259 0.000 2.646 397 I HA 0.622 4.792 4.170 0.000 0.000 0.299 397 I C -0.780 174.970 176.117 -0.611 0.000 1.036 397 I CA -0.762 60.450 61.300 -0.146 0.000 1.074 397 I CB 2.215 40.405 38.000 0.316 0.000 1.258 397 I HN -0.118 nan 8.210 nan 0.000 0.430 398 H N 2.496 121.458 119.070 -0.179 0.000 2.980 398 H HA 0.476 5.032 4.556 0.000 0.000 0.367 398 H C -2.792 172.033 175.328 -0.837 0.000 1.206 398 H CA -1.825 53.786 56.048 -0.728 0.000 1.126 398 H CB 2.117 31.273 29.762 -1.010 0.000 1.838 398 H HN 0.387 nan 8.280 nan 0.000 0.552 399 P HA -0.037 nan 4.420 nan 0.000 0.269 399 P C 0.141 177.284 177.300 -0.263 0.000 1.215 399 P CA -0.341 62.360 63.100 -0.665 0.000 0.780 399 P CB 0.591 31.964 31.700 -0.544 0.000 0.898 400 V N 2.737 122.426 119.914 -0.375 0.000 2.678 400 V HA 0.088 4.208 4.120 0.000 0.000 0.304 400 V C 1.751 177.638 176.094 -0.345 0.000 1.086 400 V CA 2.517 64.398 62.300 -0.698 0.000 1.246 400 V CB -0.806 30.376 31.823 -1.069 0.000 0.861 400 V HN 1.074 nan 8.190 nan 0.000 0.491 401 G N 4.307 113.034 108.800 -0.122 0.000 2.213 401 G HA2 -0.321 3.639 3.960 0.000 0.000 0.226 401 G HA3 -0.321 3.639 3.960 0.000 0.000 0.226 401 G C 0.529 175.495 174.900 0.109 0.000 0.992 401 G CA 0.597 45.726 45.100 0.049 0.000 0.632 401 G HN 0.887 nan 8.290 nan 0.000 0.511 402 W N 0.841 122.105 121.300 -0.059 0.000 2.335 402 W HA -0.069 4.591 4.660 0.000 0.000 0.311 402 W C 2.564 179.038 176.519 -0.075 0.000 1.213 402 W CA 2.756 60.043 57.345 -0.096 0.000 1.274 402 W CB -0.639 28.732 29.460 -0.148 0.000 1.148 402 W HN 0.339 nan 8.180 nan 0.000 0.498 403 C N 0.065 119.487 119.300 0.203 0.000 2.413 403 C HA -0.248 4.213 4.460 0.000 0.000 0.276 403 C C 2.805 177.709 174.990 -0.143 0.000 1.236 403 C CA 1.643 60.651 59.018 -0.016 0.000 1.735 403 C CB -1.399 26.462 27.740 0.202 0.000 2.031 403 C HN 0.500 nan 8.230 nan 0.000 0.474 404 Q N 1.017 120.807 119.800 -0.017 0.000 2.096 404 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 404 Q C 2.114 178.041 176.000 -0.121 0.000 0.982 404 Q CA 1.683 57.466 55.803 -0.033 0.000 0.850 404 Q CB -0.231 28.542 28.738 0.058 0.000 0.901 404 Q HN 0.642 nan 8.270 nan 0.000 0.422 405 K N -0.227 120.071 120.400 -0.171 0.000 2.209 405 K HA -0.124 4.197 4.320 0.000 0.000 0.204 405 K C 1.892 178.287 176.600 -0.341 0.000 1.048 405 K CA 1.026 57.178 56.287 -0.225 0.000 0.940 405 K CB 0.136 32.508 32.500 -0.212 0.000 0.729 405 K HN 0.221 nan 8.250 nan 0.000 0.451 406 Q N -0.720 118.758 119.800 -0.536 0.000 2.360 406 Q HA 0.070 4.411 4.340 0.000 0.000 0.202 406 Q C 0.885 176.682 176.000 -0.337 0.000 0.915 406 Q CA 0.668 56.130 55.803 -0.569 0.000 0.943 406 Q CB 1.146 29.244 28.738 -1.068 0.000 1.064 406 Q HN 0.502 nan 8.270 nan 0.000 0.511 407 G N 1.664 110.320 108.800 -0.239 0.000 2.179 407 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 407 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 407 G C 0.076 174.901 174.900 -0.124 0.000 1.010 407 G CA 0.422 45.433 45.100 -0.147 0.000 0.736 407 G HN 0.202 nan 8.290 nan 0.000 0.513 408 K N 0.564 120.873 120.400 -0.151 0.000 2.138 408 K HA 0.471 4.791 4.320 0.000 0.000 0.263 408 K C -2.368 174.217 176.600 -0.025 0.000 0.965 408 K CA -1.998 54.238 56.287 -0.085 0.000 0.868 408 K CB 1.614 34.057 32.500 -0.095 0.000 1.083 408 K HN -0.040 nan 8.250 nan 0.000 0.443 409 P HA 0.010 nan 4.420 nan 0.000 0.267 409 P C -0.902 176.413 177.300 0.025 0.000 1.205 409 P CA -0.426 62.677 63.100 0.004 0.000 0.765 409 P CB 0.387 32.083 31.700 -0.006 0.000 0.828 410 L N 3.733 124.966 121.223 0.016 0.000 2.292 410 L HA 0.366 4.706 4.340 0.000 0.000 0.284 410 L C -0.116 176.691 176.870 -0.106 0.000 1.065 410 L CA 0.322 55.162 54.840 0.000 0.000 0.806 410 L CB 0.828 42.899 42.059 0.019 0.000 1.175 410 L HN 0.241 nan 8.230 nan 0.000 0.431 411 T N 7.603 122.088 114.554 -0.114 0.000 2.723 411 T HA 0.359 4.709 4.350 0.000 0.000 0.297 411 T C -2.389 172.116 174.700 -0.326 0.000 0.925 411 T CA -0.794 61.208 62.100 -0.163 0.000 1.030 411 T CB 0.486 69.285 68.868 -0.114 0.000 0.905 411 T HN 0.530 nan 8.240 nan 0.000 0.502 412 P HA 0.325 nan 4.420 nan 0.000 0.276 412 P C -2.748 174.276 177.300 -0.461 0.000 1.261 412 P CA -1.926 60.658 63.100 -0.860 0.000 0.800 412 P CB -0.341 30.887 31.700 -0.786 0.000 1.066 413 P HA 0.017 nan 4.420 nan 0.000 0.267 413 P C 0.106 177.369 177.300 -0.061 0.000 1.201 413 P CA 0.268 63.281 63.100 -0.144 0.000 0.775 413 P CB 0.097 31.731 31.700 -0.109 0.000 0.854 414 Q N 2.012 121.691 119.800 -0.203 0.000 2.310 414 Q HA -0.107 4.233 4.340 0.000 0.000 0.315 414 Q C -0.090 175.758 176.000 -0.252 0.000 1.081 414 Q CA 0.596 56.100 55.803 -0.499 0.000 0.981 414 Q CB -0.501 27.396 28.738 -1.400 0.000 1.184 414 Q HN 0.501 nan 8.270 nan 0.000 0.389 415 D N 0.946 121.236 120.400 -0.183 0.000 2.702 415 D HA -0.307 4.333 4.640 0.000 0.000 0.233 415 D C -0.998 175.285 176.300 -0.028 0.000 1.164 415 D CA 0.559 54.502 54.000 -0.095 0.000 0.638 415 D CB -1.810 38.918 40.800 -0.120 0.000 1.041 415 D HN 0.442 nan 8.370 nan 0.000 0.422 416 Y N 0.624 120.865 120.300 -0.098 0.000 2.526 416 Y HA 0.276 4.826 4.550 0.000 0.000 0.330 416 Y C -1.868 174.017 175.900 -0.025 0.000 1.156 416 Y CA -2.194 55.875 58.100 -0.052 0.000 1.419 416 Y CB 0.701 39.121 38.460 -0.067 0.000 1.250 416 Y HN -0.063 nan 8.280 nan 0.000 0.540 417 P HA 0.030 nan 4.420 nan 0.000 0.271 417 P C -0.743 176.522 177.300 -0.058 0.000 1.216 417 P CA 0.029 63.007 63.100 -0.204 0.000 0.771 417 P CB 0.486 32.025 31.700 -0.268 0.000 0.864 418 D N 3.539 123.944 120.400 0.008 0.000 2.980 418 D HA -0.150 4.490 4.640 0.000 0.000 0.218 418 D C -1.186 175.210 176.300 0.160 0.000 1.225 418 D CA 0.129 54.166 54.000 0.061 0.000 0.804 418 D CB -0.340 40.483 40.800 0.039 0.000 0.906 418 D HN 0.284 nan 8.370 nan 0.000 0.396 419 P HA -0.085 nan 4.420 nan 0.000 0.234 419 P C 0.754 178.119 177.300 0.109 0.000 1.167 419 P CA 0.524 63.738 63.100 0.191 0.000 0.763 419 P CB 0.361 32.118 31.700 0.095 0.000 0.835 420 D N -0.157 120.295 120.400 0.087 0.000 2.213 420 D HA -0.012 4.628 4.640 0.000 0.000 0.205 420 D C 0.821 177.162 176.300 0.067 0.000 0.961 420 D CA 0.827 54.861 54.000 0.056 0.000 0.853 420 D CB -0.090 40.733 40.800 0.037 0.000 0.967 420 D HN 0.221 nan 8.370 nan 0.000 0.496 421 N N 0.577 119.331 118.700 0.090 0.000 2.458 421 N HA 0.025 4.765 4.740 0.000 0.000 0.274 421 N C -0.168 175.395 175.510 0.088 0.000 1.242 421 N CA -0.310 52.785 53.050 0.074 0.000 0.904 421 N CB 0.246 38.764 38.487 0.051 0.000 1.206 421 N HN 0.077 nan 8.380 nan 0.000 0.510 422 F N 1.976 121.892 119.950 -0.057 0.000 2.607 422 F HA 0.004 4.531 4.527 0.000 0.000 0.374 422 F C 0.400 176.090 175.800 -0.183 0.000 1.104 422 F CA -0.219 57.645 58.000 -0.227 0.000 1.296 422 F CB 0.519 39.200 39.000 -0.531 0.000 1.085 422 F HN 0.079 nan 8.300 nan 0.000 0.584 423 C N 8.073 126.768 119.300 -1.009 0.000 2.442 423 C HA 0.265 4.725 4.460 0.000 0.000 0.335 423 C C 0.906 175.476 174.990 -0.699 0.000 1.134 423 C CA -1.146 57.543 59.018 -0.549 0.000 1.344 423 C CB -0.821 26.788 27.740 -0.219 0.000 1.956 423 C HN 1.149 nan 8.230 nan 0.000 0.438 424 W N 2.149 123.207 121.300 -0.404 0.000 2.335 424 W HA -0.097 4.563 4.660 0.000 0.000 0.311 424 W C 2.109 178.589 176.519 -0.065 0.000 1.213 424 W CA 1.400 58.661 57.345 -0.139 0.000 1.274 424 W CB 0.258 29.776 29.460 0.096 0.000 1.148 424 W HN 0.734 nan 8.180 nan 0.000 0.498 425 E N 0.389 120.708 120.200 0.199 0.000 2.077 425 E HA -0.191 4.160 4.350 0.000 0.000 0.193 425 E C 1.731 178.378 176.600 0.079 0.000 0.989 425 E CA 1.450 57.922 56.400 0.121 0.000 0.800 425 E CB -0.546 29.196 29.700 0.071 0.000 0.746 425 E HN 0.384 nan 8.360 nan 0.000 0.452 426 K N -0.234 120.182 120.400 0.027 0.000 2.057 426 K HA -0.156 4.164 4.320 0.000 0.000 0.206 426 K C 2.201 178.850 176.600 0.082 0.000 1.050 426 K CA 1.141 57.444 56.287 0.026 0.000 0.935 426 K CB -0.282 32.215 32.500 -0.006 0.000 0.715 426 K HN 0.082 nan 8.250 nan 0.000 0.439 427 Y N 1.642 121.879 120.300 -0.105 0.000 2.220 427 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 427 Y C 1.709 177.689 175.900 0.134 0.000 1.129 427 Y CA 1.121 59.218 58.100 -0.005 0.000 1.161 427 Y CB -0.181 38.178 38.460 -0.168 0.000 0.997 427 Y HN -0.085 nan 8.280 nan 0.000 0.522 428 L N 0.112 121.444 121.223 0.180 0.000 2.012 428 L HA -0.257 4.083 4.340 0.000 0.000 0.210 428 L C 2.563 179.430 176.870 -0.005 0.000 1.073 428 L CA 2.109 56.996 54.840 0.078 0.000 0.748 428 L CB -0.748 41.397 42.059 0.143 0.000 0.891 428 L HN 0.277 nan 8.230 nan 0.000 0.431 429 E N 0.387 120.600 120.200 0.021 0.000 2.058 429 E HA -0.317 4.033 4.350 0.000 0.000 0.194 429 E C 2.123 178.714 176.600 -0.015 0.000 0.997 429 E CA 1.781 58.184 56.400 0.005 0.000 0.801 429 E CB -0.052 29.658 29.700 0.018 0.000 0.746 429 E HN 0.477 nan 8.360 nan 0.000 0.450 430 E N -0.433 119.755 120.200 -0.019 0.000 2.106 430 E HA -0.149 4.201 4.350 0.000 0.000 0.192 430 E C 1.744 178.307 176.600 -0.062 0.000 0.984 430 E CA 1.739 58.127 56.400 -0.021 0.000 0.806 430 E CB -0.029 29.685 29.700 0.025 0.000 0.750 430 E HN 0.403 nan 8.360 nan 0.000 0.458 431 T N -3.010 111.455 114.554 -0.148 0.000 3.129 431 T HA 0.245 4.595 4.350 0.000 0.000 0.251 431 T C 1.232 175.878 174.700 -0.090 0.000 1.117 431 T CA 0.410 62.415 62.100 -0.158 0.000 1.034 431 T CB 0.355 69.021 68.868 -0.337 0.000 0.968 431 T HN 0.298 nan 8.240 nan 0.000 0.526 432 G N 0.882 109.645 108.800 -0.062 0.000 2.246 432 G HA2 0.063 4.024 3.960 0.000 0.000 0.273 432 G HA3 0.063 4.024 3.960 0.000 0.000 0.273 432 G C 0.102 174.983 174.900 -0.033 0.000 1.055 432 G CA -0.078 45.001 45.100 -0.036 0.000 0.851 432 G HN 1.230 nan 8.290 nan 0.000 0.500 433 A N -0.761 122.037 122.820 -0.037 0.000 2.380 433 A HA 0.946 5.266 4.320 0.000 0.000 0.315 433 A C 0.243 177.817 177.584 -0.016 0.000 1.101 433 A CA 0.310 52.333 52.037 -0.024 0.000 0.771 433 A CB 1.598 20.587 19.000 -0.019 0.000 1.287 433 A HN 1.047 nan 8.150 nan 0.000 0.436 434 S N 0.225 115.906 115.700 -0.032 0.000 2.593 434 S HA 0.702 5.172 4.470 0.000 0.000 0.297 434 S C 0.281 174.826 174.600 -0.091 0.000 1.112 434 S CA -0.168 57.998 58.200 -0.055 0.000 1.043 434 S CB 1.671 64.831 63.200 -0.067 0.000 1.054 434 S HN 1.382 nan 8.310 nan 0.000 0.516 435 A N 1.597 124.336 122.820 -0.136 0.000 2.425 435 A HA 0.451 4.771 4.320 0.000 0.000 0.249 435 A C 0.180 177.623 177.584 -0.235 0.000 1.084 435 A CA -0.483 51.426 52.037 -0.213 0.000 0.781 435 A CB -0.156 18.683 19.000 -0.268 0.000 1.019 435 A HN 0.691 nan 8.150 nan 0.000 0.490 436 V N 5.318 125.064 119.914 -0.280 0.000 2.539 436 V HA 0.042 4.162 4.120 0.000 0.000 0.300 436 V C -1.581 174.275 176.094 -0.397 0.000 1.019 436 V CA -0.499 61.509 62.300 -0.486 0.000 1.160 436 V CB -0.241 31.106 31.823 -0.793 0.000 0.901 436 V HN 0.841 nan 8.190 nan 0.000 0.481 437 P HA 0.060 nan 4.420 nan 0.000 0.266 437 P C 0.952 177.972 177.300 -0.466 0.000 1.195 437 P CA 0.084 62.863 63.100 -0.534 0.000 0.768 437 P CB 0.557 31.751 31.700 -0.844 0.000 0.838 438 T N 1.472 115.916 114.554 -0.183 0.000 2.833 438 T HA -0.108 4.242 4.350 0.000 0.000 0.269 438 T C 1.459 176.226 174.700 0.111 0.000 1.054 438 T CA 1.270 63.377 62.100 0.012 0.000 1.135 438 T CB -0.457 68.419 68.868 0.013 0.000 0.869 438 T HN 0.636 nan 8.240 nan 0.000 0.466 439 W N 1.451 122.807 121.300 0.094 0.000 2.525 439 W HA 0.189 4.850 4.660 0.000 0.000 0.259 439 W C 1.927 178.499 176.519 0.088 0.000 1.253 439 W CA 0.492 57.887 57.345 0.082 0.000 1.262 439 W CB -0.773 28.710 29.460 0.038 0.000 1.122 439 W HN 0.225 nan 8.180 nan 0.000 0.607 440 A N 0.829 123.412 122.820 -0.395 0.000 2.067 440 A HA 0.084 4.404 4.320 0.000 0.000 0.217 440 A C 0.498 178.064 177.584 -0.029 0.000 1.156 440 A CA 0.128 51.917 52.037 -0.412 0.000 0.683 440 A CB -1.055 17.227 19.000 -1.196 0.000 0.808 440 A HN 0.166 nan 8.150 nan 0.000 0.455 441 F N 1.151 121.117 119.950 0.026 0.000 2.456 441 F HA 0.355 4.882 4.527 0.000 0.000 0.358 441 F C 0.631 176.513 175.800 0.137 0.000 1.095 441 F CA 0.063 58.151 58.000 0.146 0.000 1.216 441 F CB 0.816 39.856 39.000 0.067 0.000 1.125 441 F HN -0.109 nan 8.300 nan 0.000 0.549 442 K N 2.293 122.860 120.400 0.277 0.000 2.328 442 K HA 0.534 4.854 4.320 0.000 0.000 0.246 442 K C -1.043 175.645 176.600 0.146 0.000 0.955 442 K CA -0.926 55.476 56.287 0.192 0.000 0.817 442 K CB 2.285 34.879 32.500 0.156 0.000 1.208 442 K HN 0.257 nan 8.250 nan 0.000 0.432 443 V N 2.394 122.382 119.914 0.124 0.000 2.432 443 V HA 0.253 4.373 4.120 0.000 0.000 0.271 443 V C 0.751 176.893 176.094 0.080 0.000 1.046 443 V CA -0.603 61.756 62.300 0.098 0.000 0.945 443 V CB 0.672 32.558 31.823 0.104 0.000 0.992 443 V HN 0.535 nan 8.190 nan 0.000 0.471 444 R N 7.516 128.043 120.500 0.045 0.000 2.347 444 R HA 0.297 4.637 4.340 0.000 0.000 0.304 444 R C -2.235 174.168 176.300 0.171 0.000 1.072 444 R CA -1.398 54.737 56.100 0.059 0.000 0.980 444 R CB 0.838 31.098 30.300 -0.067 0.000 0.986 444 R HN 0.506 nan 8.270 nan 0.000 0.448 445 P HA 0.125 nan 4.420 nan 0.000 0.268 445 P C -2.577 174.814 177.300 0.153 0.000 1.205 445 P CA -1.184 61.989 63.100 0.123 0.000 0.771 445 P CB 0.191 31.935 31.700 0.074 0.000 0.858 446 P HA 0.032 nan 4.420 nan 0.000 0.269 446 P C 0.054 177.302 177.300 -0.088 0.000 1.209 446 P CA 0.276 63.256 63.100 -0.199 0.000 0.776 446 P CB 0.008 31.517 31.700 -0.318 0.000 0.876 447 H N -1.366 117.719 119.070 0.026 0.000 2.660 447 H HA 0.346 4.902 4.556 0.000 0.000 0.374 447 H C 0.159 175.492 175.328 0.009 0.000 1.291 447 H CA -0.289 55.798 56.048 0.064 0.000 1.437 447 H CB 0.104 29.994 29.762 0.213 0.000 1.509 447 H HN 0.123 nan 8.280 nan 0.000 0.614 448 S N 0.329 116.121 115.700 0.152 0.000 2.664 448 S HA 0.194 4.664 4.470 0.000 0.000 0.245 448 S C -0.672 173.957 174.600 0.049 0.000 1.019 448 S CA -0.558 57.663 58.200 0.034 0.000 0.996 448 S CB -0.487 62.665 63.200 -0.080 0.000 0.878 448 S HN 0.396 nan 8.310 nan 0.000 0.493 449 F N 2.113 122.227 119.950 0.273 0.000 2.563 449 F HA 0.248 4.775 4.527 0.000 0.000 0.363 449 F C 0.475 176.327 175.800 0.087 0.000 1.123 449 F CA -0.021 58.000 58.000 0.035 0.000 1.307 449 F CB 0.359 39.238 39.000 -0.201 0.000 1.115 449 F HN 0.025 nan 8.300 nan 0.000 0.592 450 L N 3.126 124.463 121.223 0.191 0.000 2.330 450 L HA 0.488 4.829 4.340 0.000 0.000 0.271 450 L C -0.491 176.443 176.870 0.106 0.000 1.013 450 L CA -1.414 53.500 54.840 0.123 0.000 0.816 450 L CB 1.551 43.648 42.059 0.063 0.000 1.287 450 L HN 0.190 nan 8.230 nan 0.000 0.435 451 V N 2.903 122.860 119.914 0.072 0.000 2.694 451 V HA -0.041 4.079 4.120 0.000 0.000 0.306 451 V C 0.613 176.734 176.094 0.045 0.000 1.054 451 V CA 0.604 62.927 62.300 0.040 0.000 1.161 451 V CB 0.338 32.173 31.823 0.020 0.000 0.916 451 V HN 1.019 nan 8.190 nan 0.000 0.490 452 N N 1.181 119.909 118.700 0.047 0.000 2.980 452 N HA -0.183 4.557 4.740 0.000 0.000 0.219 452 N C 0.066 175.635 175.510 0.099 0.000 0.883 452 N CA 1.029 54.121 53.050 0.070 0.000 1.018 452 N CB -1.091 37.429 38.487 0.055 0.000 1.041 452 N HN 0.670 nan 8.380 nan 0.000 0.592 453 M N 1.451 121.112 119.600 0.102 0.000 2.248 453 M HA 0.043 4.523 4.480 0.000 0.000 0.345 453 M C 0.652 177.052 176.300 0.166 0.000 1.243 453 M CA 1.056 56.435 55.300 0.131 0.000 1.090 453 M CB 0.522 33.213 32.600 0.152 0.000 1.683 453 M HN -0.100 nan 8.290 nan 0.000 0.450 454 K N 4.349 124.863 120.400 0.191 0.000 2.118 454 K HA 0.849 5.170 4.320 0.000 0.000 0.254 454 K C -0.711 175.994 176.600 0.176 0.000 0.961 454 K CA -0.702 55.747 56.287 0.270 0.000 0.876 454 K CB 1.663 34.456 32.500 0.489 0.000 1.077 454 K HN 0.646 nan 8.250 nan 0.000 0.440 455 L N -2.338 119.037 121.223 0.253 0.000 2.947 455 L HA 0.540 4.881 4.340 0.000 0.000 0.272 455 L C -1.495 175.560 176.870 0.309 0.000 1.071 455 L CA -1.214 53.744 54.840 0.197 0.000 0.987 455 L CB 1.575 43.824 42.059 0.317 0.000 1.577 455 L HN 0.462 nan 8.230 nan 0.000 0.373 456 E N 0.182 120.516 120.200 0.224 0.000 2.212 456 E HA 0.797 5.147 4.350 0.000 0.000 0.268 456 E C -1.150 175.528 176.600 0.130 0.000 0.902 456 E CA -0.931 55.611 56.400 0.237 0.000 0.779 456 E CB 2.381 32.239 29.700 0.263 0.000 1.172 456 E HN 0.812 nan 8.360 nan 0.000 0.409 457 A N 1.926 124.849 122.820 0.172 0.000 2.486 457 A HA 0.465 4.785 4.320 0.000 0.000 0.300 457 A C -0.652 177.034 177.584 0.171 0.000 1.048 457 A CA -0.724 51.412 52.037 0.164 0.000 0.696 457 A CB 1.205 20.332 19.000 0.210 0.000 1.278 457 A HN 0.380 nan 8.150 nan 0.000 0.405 458 V N 2.265 122.221 119.914 0.070 0.000 2.617 458 V HA 0.022 4.142 4.120 0.000 0.000 0.304 458 V C 0.440 176.579 176.094 0.074 0.000 1.040 458 V CA 0.259 62.553 62.300 -0.009 0.000 1.149 458 V CB 0.681 32.478 31.823 -0.043 0.000 0.914 458 V HN 0.863 nan 8.190 nan 0.000 0.487 459 D N 4.807 125.145 120.400 -0.103 0.000 2.352 459 D HA 0.077 4.717 4.640 0.000 0.000 0.245 459 D C 1.480 177.690 176.300 -0.149 0.000 1.224 459 D CA -0.334 53.583 54.000 -0.139 0.000 0.879 459 D CB 0.656 41.188 40.800 -0.447 0.000 1.057 459 D HN 0.638 nan 8.370 nan 0.000 0.491 460 R N 3.451 123.813 120.500 -0.231 0.000 2.152 460 R HA -0.119 4.222 4.340 0.000 0.000 0.232 460 R C 0.945 177.154 176.300 -0.151 0.000 1.117 460 R CA 0.651 56.602 56.100 -0.248 0.000 0.981 460 R CB 0.003 30.043 30.300 -0.434 0.000 0.870 460 R HN 0.118 nan 8.270 nan 0.000 0.451 461 R N 0.716 121.141 120.500 -0.125 0.000 2.148 461 R HA 0.032 4.372 4.340 0.000 0.000 0.227 461 R C 0.344 176.628 176.300 -0.027 0.000 1.103 461 R CA 1.030 57.102 56.100 -0.047 0.000 0.983 461 R CB -0.257 30.057 30.300 0.024 0.000 0.874 461 R HN 0.247 nan 8.270 nan 0.000 0.451 462 N N -0.777 117.885 118.700 -0.064 0.000 2.716 462 N HA 0.171 4.911 4.740 0.000 0.000 0.245 462 N C -2.477 172.981 175.510 -0.088 0.000 1.495 462 N CA -1.706 51.316 53.050 -0.046 0.000 0.759 462 N CB 1.149 39.601 38.487 -0.057 0.000 1.261 462 N HN -0.156 nan 8.380 nan 0.000 0.515 463 P HA 0.061 nan 4.420 nan 0.000 0.237 463 P C 1.077 178.103 177.300 -0.457 0.000 1.178 463 P CA 0.353 63.371 63.100 -0.137 0.000 0.766 463 P CB 0.249 31.966 31.700 0.028 0.000 0.876 464 A N -0.161 122.391 122.820 -0.446 0.000 1.986 464 A HA -0.119 4.201 4.320 0.000 0.000 0.220 464 A C 1.208 178.529 177.584 -0.438 0.000 1.171 464 A CA 1.116 52.731 52.037 -0.705 0.000 0.640 464 A CB -1.162 17.770 19.000 -0.113 0.000 0.811 464 A HN 0.201 nan 8.150 nan 0.000 0.451 465 L N -0.134 120.930 121.223 -0.265 0.000 2.325 465 L HA 0.541 4.881 4.340 0.000 0.000 0.279 465 L C -0.558 176.186 176.870 -0.209 0.000 1.054 465 L CA -0.413 54.316 54.840 -0.184 0.000 0.804 465 L CB 1.453 43.392 42.059 -0.200 0.000 1.200 465 L HN 0.134 nan 8.230 nan 0.000 0.436 466 I N 2.637 123.112 120.570 -0.158 0.000 2.465 466 I HA 0.475 4.645 4.170 0.000 0.000 0.291 466 I C -0.362 175.623 176.117 -0.219 0.000 1.014 466 I CA -0.605 60.589 61.300 -0.176 0.000 1.093 466 I CB 1.961 39.865 38.000 -0.160 0.000 1.267 466 I HN 0.610 nan 8.210 nan 0.000 0.431 467 R N 4.111 124.442 120.500 -0.282 0.000 2.803 467 R HA 0.587 4.927 4.340 0.000 0.000 0.276 467 R C -1.027 175.221 176.300 -0.087 0.000 0.978 467 R CA -1.084 54.796 56.100 -0.367 0.000 0.939 467 R CB 2.430 32.161 30.300 -0.948 0.000 1.179 467 R HN 0.267 nan 8.270 nan 0.000 0.472 468 V N 2.069 121.887 119.914 -0.161 0.000 2.509 468 V HA 0.142 4.262 4.120 0.000 0.000 0.297 468 V C 0.344 176.570 176.094 0.219 0.000 1.014 468 V CA 0.538 62.831 62.300 -0.012 0.000 1.127 468 V CB 0.418 31.990 31.823 -0.419 0.000 0.925 468 V HN 0.891 nan 8.190 nan 0.000 0.480 469 A N 4.791 127.814 122.820 0.339 0.000 2.423 469 A HA 0.897 5.217 4.320 0.000 0.000 0.304 469 A C -0.325 177.403 177.584 0.240 0.000 1.104 469 A CA -0.578 51.604 52.037 0.243 0.000 0.757 469 A CB 1.983 21.056 19.000 0.123 0.000 1.313 469 A HN 0.697 nan 8.150 nan 0.000 0.423 470 S N -0.371 115.415 115.700 0.143 0.000 2.568 470 S HA 0.528 4.998 4.470 0.000 0.000 0.293 470 S C -0.502 174.093 174.600 -0.009 0.000 1.089 470 S CA -0.597 57.686 58.200 0.138 0.000 0.945 470 S CB 1.719 65.048 63.200 0.216 0.000 1.077 470 S HN 0.700 nan 8.310 nan 0.000 0.485 471 V N 2.978 122.878 119.914 -0.024 0.000 2.425 471 V HA 0.081 4.202 4.120 0.000 0.000 0.276 471 V C 1.320 177.356 176.094 -0.097 0.000 1.017 471 V CA 0.390 62.622 62.300 -0.114 0.000 1.062 471 V CB 0.342 32.134 31.823 -0.052 0.000 0.997 471 V HN 0.934 nan 8.190 nan 0.000 0.476 472 E N 3.142 123.227 120.200 -0.192 0.000 2.140 472 E HA 0.036 4.387 4.350 0.000 0.000 0.191 472 E C 0.460 176.950 176.600 -0.184 0.000 0.973 472 E CA 0.802 57.096 56.400 -0.177 0.000 0.829 472 E CB 0.313 29.884 29.700 -0.214 0.000 0.781 472 E HN 0.851 nan 8.360 nan 0.000 0.466 473 D N -1.555 118.688 120.400 -0.261 0.000 2.671 473 D HA 0.311 4.952 4.640 0.000 0.000 0.273 473 D C -1.598 174.678 176.300 -0.041 0.000 1.264 473 D CA -0.291 53.632 54.000 -0.129 0.000 0.788 473 D CB 1.723 42.454 40.800 -0.116 0.000 1.324 473 D HN -0.092 nan 8.370 nan 0.000 0.424 474 V N -1.664 118.405 119.914 0.258 0.000 3.049 474 V HA 0.866 4.986 4.120 0.000 0.000 0.309 474 V C -0.525 175.821 176.094 0.420 0.000 1.148 474 V CA -0.633 61.900 62.300 0.390 0.000 0.990 474 V CB 1.870 33.882 31.823 0.314 0.000 1.039 474 V HN 0.595 nan 8.190 nan 0.000 0.430 475 E N 0.950 121.383 120.200 0.388 0.000 2.412 475 E HA 0.411 4.762 4.350 0.000 0.000 0.255 475 E C -0.290 176.300 176.600 -0.017 0.000 0.933 475 E CA -0.718 55.741 56.400 0.099 0.000 0.823 475 E CB 1.477 31.139 29.700 -0.063 0.000 1.352 475 E HN 0.763 nan 8.360 nan 0.000 0.406 476 D N 0.151 120.446 120.400 -0.176 0.000 2.158 476 D HA -0.148 4.492 4.640 0.000 0.000 0.197 476 D C 0.880 176.837 176.300 -0.572 0.000 0.995 476 D CA 1.559 55.281 54.000 -0.463 0.000 0.846 476 D CB 0.094 40.557 40.800 -0.561 0.000 0.941 476 D HN 0.346 nan 8.370 nan 0.000 0.456 477 H N -1.340 117.785 119.070 0.090 0.000 3.078 477 H HA 0.339 4.896 4.556 0.000 0.000 0.263 477 H C 0.151 175.652 175.328 0.288 0.000 1.177 477 H CA -0.110 56.060 56.048 0.203 0.000 1.128 477 H CB 1.359 31.142 29.762 0.036 0.000 1.623 477 H HN 0.002 nan 8.280 nan 0.000 0.592 478 R N 1.136 121.875 120.500 0.399 0.000 2.807 478 R HA 0.581 4.921 4.340 0.000 0.000 0.276 478 R C -0.362 176.168 176.300 0.384 0.000 0.979 478 R CA -0.878 55.427 56.100 0.341 0.000 0.928 478 R CB 2.917 33.418 30.300 0.335 0.000 1.191 478 R HN 0.048 nan 8.270 nan 0.000 0.471 479 I N -2.010 118.630 120.570 0.118 0.000 2.569 479 I HA 0.517 4.687 4.170 0.000 0.000 0.296 479 I C -0.702 175.180 176.117 -0.391 0.000 1.028 479 I CA -0.946 60.265 61.300 -0.147 0.000 1.082 479 I CB 2.188 39.862 38.000 -0.545 0.000 1.264 479 I HN 0.346 nan 8.210 nan 0.000 0.429 480 K N 6.319 126.182 120.400 -0.895 0.000 2.253 480 K HA 0.439 4.759 4.320 0.000 0.000 0.277 480 K C -0.728 175.365 176.600 -0.845 0.000 1.053 480 K CA -0.709 54.800 56.287 -1.297 0.000 0.892 480 K CB 0.852 32.229 32.500 -1.871 0.000 1.102 480 K HN 0.574 nan 8.250 nan 0.000 0.469 481 I N 4.623 124.597 120.570 -0.994 0.000 2.441 481 I HA 0.049 4.219 4.170 0.000 0.000 0.287 481 I C 0.411 176.034 176.117 -0.822 0.000 1.049 481 I CA -0.053 60.647 61.300 -1.000 0.000 1.381 481 I CB 0.729 37.784 38.000 -1.575 0.000 1.409 481 I HN 0.648 nan 8.210 nan 0.000 0.523 482 H N 7.144 125.860 119.070 -0.590 0.000 2.505 482 H HA 0.317 4.873 4.556 0.000 0.000 0.338 482 H C -1.318 173.823 175.328 -0.311 0.000 1.057 482 H CA -0.700 55.111 56.048 -0.394 0.000 1.202 482 H CB 1.256 30.934 29.762 -0.139 0.000 1.466 482 H HN 0.211 nan 8.280 nan 0.000 0.499 483 F N 3.407 122.983 119.950 -0.624 0.000 2.438 483 F HA 0.059 4.586 4.527 0.000 0.000 0.360 483 F C 0.524 175.973 175.800 -0.584 0.000 1.118 483 F CA -0.547 57.133 58.000 -0.533 0.000 1.164 483 F CB 0.068 38.658 39.000 -0.683 0.000 1.131 483 F HN 0.506 nan 8.300 nan 0.000 0.527 484 D N 2.274 122.656 120.400 -0.031 0.000 2.586 484 D HA 0.290 4.930 4.640 0.000 0.000 0.234 484 D C 1.306 177.711 176.300 0.174 0.000 1.132 484 D CA 1.642 55.721 54.000 0.130 0.000 0.860 484 D CB 0.476 41.434 40.800 0.264 0.000 1.159 484 D HN 0.832 nan 8.370 nan 0.000 0.490 485 G N 1.017 109.919 108.800 0.170 0.000 2.225 485 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 485 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 485 G C -0.071 174.802 174.900 -0.046 0.000 0.988 485 G CA -0.173 44.964 45.100 0.061 0.000 0.625 485 G HN 0.418 nan 8.290 nan 0.000 0.527 486 W N 2.151 123.368 121.300 -0.138 0.000 2.359 486 W HA 0.649 5.310 4.660 0.000 0.000 0.344 486 W C 1.247 177.762 176.519 -0.006 0.000 1.170 486 W CA -0.021 57.244 57.345 -0.133 0.000 1.296 486 W CB 0.808 30.149 29.460 -0.199 0.000 1.197 486 W HN 0.489 nan 8.180 nan 0.000 0.618 487 S N 0.609 116.496 115.700 0.311 0.000 2.576 487 S HA -0.026 4.444 4.470 0.000 0.000 0.272 487 S C 0.766 175.563 174.600 0.328 0.000 1.352 487 S CA -0.146 58.234 58.200 0.300 0.000 1.021 487 S CB 0.472 63.870 63.200 0.331 0.000 0.887 487 S HN 0.573 nan 8.310 nan 0.000 0.542 488 H N 1.402 120.661 119.070 0.315 0.000 2.546 488 H HA 0.046 4.603 4.556 0.000 0.000 0.277 488 H C 2.198 177.634 175.328 0.179 0.000 1.004 488 H CA 0.864 57.061 56.048 0.248 0.000 1.231 488 H CB -0.656 29.161 29.762 0.091 0.000 1.382 488 H HN 0.889 nan 8.280 nan 0.000 0.580 489 G N -0.053 108.891 108.800 0.240 0.000 2.479 489 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 489 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 489 G C 1.036 175.911 174.900 -0.041 0.000 1.115 489 G CA 0.350 45.488 45.100 0.063 0.000 0.757 489 G HN 0.396 nan 8.290 nan 0.000 0.560 490 Y N 0.998 121.397 120.300 0.165 0.000 2.546 490 Y HA 0.135 4.685 4.550 0.000 0.000 0.287 490 Y C 0.699 176.650 175.900 0.084 0.000 1.158 490 Y CA -0.453 57.729 58.100 0.138 0.000 1.307 490 Y CB 0.143 38.716 38.460 0.189 0.000 1.036 490 Y HN 0.056 nan 8.280 nan 0.000 0.532 491 D N 0.826 121.316 120.400 0.151 0.000 2.382 491 D HA 0.200 4.840 4.640 0.000 0.000 0.240 491 D C -0.475 175.819 176.300 -0.010 0.000 1.146 491 D CA 0.558 54.530 54.000 -0.046 0.000 0.897 491 D CB 0.441 41.220 40.800 -0.035 0.000 1.197 491 D HN 0.142 nan 8.370 nan 0.000 0.432 492 F N -1.979 117.788 119.950 -0.305 0.000 2.650 492 F HA 0.521 5.048 4.527 0.000 0.000 0.310 492 F C -1.454 174.154 175.800 -0.321 0.000 1.112 492 F CA -1.575 56.281 58.000 -0.240 0.000 0.986 492 F CB 0.537 39.426 39.000 -0.185 0.000 1.285 492 F HN 0.171 nan 8.300 nan 0.000 0.440 493 W N 4.061 125.349 121.300 -0.020 0.000 2.261 493 W HA 0.680 5.340 4.660 0.000 0.000 0.323 493 W C -0.467 176.043 176.519 -0.016 0.000 1.243 493 W CA -0.418 56.881 57.345 -0.077 0.000 1.210 493 W CB 1.359 30.802 29.460 -0.029 0.000 1.149 493 W HN 0.668 nan 8.180 nan 0.000 0.562 494 I N 2.682 123.359 120.570 0.179 0.000 2.752 494 I HA 0.129 4.299 4.170 0.000 0.000 0.295 494 I C -0.890 175.281 176.117 0.091 0.000 1.219 494 I CA -0.878 60.468 61.300 0.078 0.000 1.030 494 I CB 1.335 39.307 38.000 -0.046 0.000 1.259 494 I HN 0.211 nan 8.210 nan 0.000 0.423 495 D N 5.506 125.980 120.400 0.123 0.000 2.488 495 D HA 0.088 4.728 4.640 0.000 0.000 0.238 495 D C 0.936 177.279 176.300 0.073 0.000 1.138 495 D CA 0.486 54.578 54.000 0.154 0.000 0.873 495 D CB 1.536 42.445 40.800 0.182 0.000 1.183 495 D HN 0.644 nan 8.370 nan 0.000 0.458 496 A N 2.769 125.627 122.820 0.064 0.000 2.070 496 A HA -0.189 4.131 4.320 0.000 0.000 0.220 496 A C 1.340 178.938 177.584 0.023 0.000 1.159 496 A CA 1.407 53.413 52.037 -0.051 0.000 0.656 496 A CB -0.151 18.874 19.000 0.043 0.000 0.800 496 A HN 0.606 nan 8.150 nan 0.000 0.453 497 D N -1.845 118.604 120.400 0.082 0.000 2.342 497 D HA -0.030 4.610 4.640 0.000 0.000 0.221 497 D C 0.506 176.835 176.300 0.048 0.000 1.101 497 D CA -0.381 53.662 54.000 0.072 0.000 0.837 497 D CB -0.879 39.960 40.800 0.065 0.000 0.938 497 D HN 0.483 nan 8.370 nan 0.000 0.508 498 H N 2.092 121.146 119.070 -0.026 0.000 2.928 498 H HA 0.018 4.575 4.556 0.000 0.000 0.338 498 H C -1.341 173.935 175.328 -0.086 0.000 1.047 498 H CA -0.666 55.355 56.048 -0.044 0.000 1.435 498 H CB 1.553 31.285 29.762 -0.049 0.000 1.428 498 H HN -0.058 nan 8.280 nan 0.000 0.590 499 P HA -0.087 nan 4.420 nan 0.000 0.228 499 P C 0.206 177.434 177.300 -0.120 0.000 1.151 499 P CA 0.919 63.949 63.100 -0.116 0.000 0.770 499 P CB 0.444 32.063 31.700 -0.135 0.000 0.786 500 D N -0.132 120.315 120.400 0.078 0.000 2.388 500 D HA 0.171 4.812 4.640 0.000 0.000 0.221 500 D C 0.845 176.956 176.300 -0.316 0.000 1.133 500 D CA -0.025 53.944 54.000 -0.052 0.000 0.831 500 D CB 0.124 41.017 40.800 0.154 0.000 0.962 500 D HN 0.358 nan 8.370 nan 0.000 0.502 501 I N -2.401 117.860 120.570 -0.514 0.000 2.603 501 I HA 0.542 4.712 4.170 0.000 0.000 0.300 501 I C -0.606 175.007 176.117 -0.840 0.000 1.017 501 I CA -0.641 60.381 61.300 -0.462 0.000 1.098 501 I CB 2.249 40.156 38.000 -0.155 0.000 1.279 501 I HN -0.234 nan 8.210 nan 0.000 0.437 502 H N 2.193 121.095 119.070 -0.280 0.000 3.012 502 H HA 0.442 4.998 4.556 0.000 0.000 0.367 502 H C -2.802 172.038 175.328 -0.814 0.000 1.211 502 H CA -1.695 53.895 56.048 -0.762 0.000 1.139 502 H CB 2.180 31.242 29.762 -1.166 0.000 1.838 502 H HN 0.390 nan 8.280 nan 0.000 0.550 503 P HA 0.052 nan 4.420 nan 0.000 0.268 503 P C -0.277 176.875 177.300 -0.246 0.000 1.208 503 P CA -0.188 62.501 63.100 -0.685 0.000 0.777 503 P CB 0.319 31.686 31.700 -0.555 0.000 0.875 504 A N 2.486 125.110 122.820 -0.327 0.000 2.584 504 A HA 0.342 4.662 4.320 0.000 0.000 0.239 504 A C 1.591 178.990 177.584 -0.308 0.000 1.043 504 A CA 1.072 52.718 52.037 -0.651 0.000 0.756 504 A CB -1.578 16.538 19.000 -1.472 0.000 0.963 504 A HN 0.897 nan 8.150 nan 0.000 0.511 505 G N 1.221 110.010 108.800 -0.017 0.000 2.234 505 G HA2 -0.340 3.620 3.960 0.000 0.000 0.235 505 G HA3 -0.340 3.620 3.960 0.000 0.000 0.235 505 G C 0.885 175.874 174.900 0.149 0.000 0.997 505 G CA 0.936 46.113 45.100 0.129 0.000 0.623 505 G HN 1.240 nan 8.290 nan 0.000 0.514 506 W N 0.876 122.142 121.300 -0.057 0.000 2.335 506 W HA -0.075 4.585 4.660 0.000 0.000 0.311 506 W C 2.654 179.121 176.519 -0.086 0.000 1.213 506 W CA 2.778 60.050 57.345 -0.122 0.000 1.274 506 W CB -0.640 28.704 29.460 -0.193 0.000 1.148 506 W HN 0.360 nan 8.180 nan 0.000 0.498 507 C N -0.703 118.758 119.300 0.268 0.000 2.413 507 C HA -0.226 4.234 4.460 0.000 0.000 0.277 507 C C 3.126 178.123 174.990 0.013 0.000 1.228 507 C CA 1.824 60.912 59.018 0.117 0.000 1.731 507 C CB -1.570 26.295 27.740 0.209 0.000 2.042 507 C HN 0.520 nan 8.230 nan 0.000 0.468 508 S N 0.242 115.995 115.700 0.088 0.000 2.359 508 S HA -0.196 4.274 4.470 0.000 0.000 0.224 508 S C 1.816 176.404 174.600 -0.020 0.000 1.035 508 S CA 1.709 59.947 58.200 0.064 0.000 1.018 508 S CB -0.245 63.042 63.200 0.146 0.000 0.876 508 S HN 0.674 nan 8.310 nan 0.000 0.448 509 K N 0.164 120.524 120.400 -0.066 0.000 2.288 509 K HA -0.003 4.317 4.320 0.000 0.000 0.201 509 K C 2.081 178.545 176.600 -0.228 0.000 1.048 509 K CA 1.492 57.702 56.287 -0.127 0.000 0.956 509 K CB -0.179 32.241 32.500 -0.133 0.000 0.746 509 K HN 0.670 nan 8.250 nan 0.000 0.461 510 T N -3.448 110.895 114.554 -0.351 0.000 3.044 510 T HA 0.183 4.533 4.350 0.000 0.000 0.250 510 T C 1.284 175.854 174.700 -0.216 0.000 1.081 510 T CA 0.310 62.160 62.100 -0.415 0.000 1.040 510 T CB 0.567 68.939 68.868 -0.828 0.000 0.962 510 T HN 0.256 nan 8.240 nan 0.000 0.506 511 G N 1.249 109.967 108.800 -0.137 0.000 2.142 511 G HA2 -0.212 3.748 3.960 0.000 0.000 0.225 511 G HA3 -0.212 3.748 3.960 0.000 0.000 0.225 511 G C -0.211 174.666 174.900 -0.039 0.000 1.015 511 G CA 0.003 45.062 45.100 -0.068 0.000 0.716 511 G HN 0.833 nan 8.290 nan 0.000 0.508 512 H N 0.841 119.834 119.070 -0.128 0.000 2.458 512 H HA 0.506 5.062 4.556 0.000 0.000 0.330 512 H C -2.350 172.940 175.328 -0.063 0.000 1.111 512 H CA -1.577 54.416 56.048 -0.092 0.000 1.245 512 H CB 1.914 31.621 29.762 -0.091 0.000 1.456 512 H HN 0.088 nan 8.280 nan 0.000 0.488 513 P HA 0.010 nan 4.420 nan 0.000 0.268 513 P C -0.702 176.656 177.300 0.097 0.000 1.205 513 P CA -0.340 62.752 63.100 -0.012 0.000 0.771 513 P CB 0.652 32.288 31.700 -0.107 0.000 0.858 514 L N 3.395 124.609 121.223 -0.014 0.000 2.307 514 L HA 0.302 4.642 4.340 0.000 0.000 0.284 514 L C -0.334 176.376 176.870 -0.267 0.000 1.023 514 L CA -0.312 54.464 54.840 -0.107 0.000 0.810 514 L CB 1.052 43.035 42.059 -0.126 0.000 1.231 514 L HN 0.213 nan 8.230 nan 0.000 0.423 515 Q N 6.712 126.337 119.800 -0.292 0.000 2.295 515 Q HA 0.375 4.716 4.340 0.000 0.000 0.259 515 Q C -2.271 173.412 176.000 -0.529 0.000 0.976 515 Q CA -1.798 53.800 55.803 -0.341 0.000 0.923 515 Q CB 0.856 29.434 28.738 -0.268 0.000 1.185 515 Q HN 0.482 nan 8.270 nan 0.000 0.410 516 P HA 0.258 nan 4.420 nan 0.000 0.275 516 P C -2.482 174.502 177.300 -0.528 0.000 1.266 516 P CA -1.559 60.960 63.100 -0.969 0.000 0.793 516 P CB -0.394 30.760 31.700 -0.909 0.000 1.074 517 P HA 0.072 nan 4.420 nan 0.000 0.267 517 P C 0.008 177.227 177.300 -0.135 0.000 1.200 517 P CA 0.266 63.271 63.100 -0.159 0.000 0.772 517 P CB 0.139 31.811 31.700 -0.046 0.000 0.855 518 L N 1.851 122.988 121.223 -0.143 0.000 2.540 518 L HA 0.090 4.430 4.340 0.000 0.000 0.276 518 L C 1.510 178.282 176.870 -0.162 0.000 1.212 518 L CA 0.107 54.794 54.840 -0.256 0.000 0.893 518 L CB -0.417 41.325 42.059 -0.529 0.000 1.138 518 L HN 0.505 nan 8.230 nan 0.000 0.491 519 G N 3.522 112.238 108.800 -0.140 0.000 2.569 519 G HA2 0.218 4.178 3.960 0.000 0.000 0.249 519 G HA3 0.218 4.178 3.960 0.000 0.000 0.249 519 G C -1.307 173.547 174.900 -0.077 0.000 1.216 519 G CA -0.908 44.145 45.100 -0.079 0.000 0.845 519 G HN 0.550 nan 8.290 nan 0.000 0.568 520 P HA -0.146 nan 4.420 nan 0.000 0.217 520 P C 1.027 178.302 177.300 -0.042 0.000 1.148 520 P CA 1.142 64.224 63.100 -0.030 0.000 0.834 520 P CB 0.333 32.029 31.700 -0.007 0.000 0.783 521 R N -0.663 119.808 120.500 -0.047 0.000 2.633 521 R HA 0.172 4.512 4.340 0.000 0.000 0.348 521 R C 0.695 176.955 176.300 -0.067 0.000 1.100 521 R CA -0.391 55.680 56.100 -0.048 0.000 1.068 521 R CB 0.146 30.425 30.300 -0.035 0.000 1.351 521 R HN 0.142 nan 8.270 nan 0.000 0.575 522 E N 0.000 120.143 120.200 -0.096 0.000 2.725 522 E HA 0.000 4.350 4.350 0.000 0.000 0.291 522 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 522 E CB 0.000 29.582 29.700 -0.197 0.000 0.812 522 E HN 0.000 nan 8.360 nan 0.000 0.440