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 3oq5_1_B DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYXXXXFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.485 176.519 -0.056 0.000 1.175 206 W CA 0.000 57.307 57.345 -0.064 0.000 1.226 206 W CB 0.000 29.386 29.460 -0.123 0.000 1.126 207 S N 1.642 116.852 115.700 -0.818 0.000 2.550 207 S HA 0.347 4.817 4.470 0.000 0.000 0.270 207 S C -0.338 173.529 174.600 -1.221 0.000 1.145 207 S CA -0.920 56.895 58.200 -0.643 0.000 0.852 207 S CB 1.394 64.451 63.200 -0.238 0.000 1.119 207 S HN 0.712 nan 8.310 nan 0.000 0.465 208 W N 1.154 122.144 121.300 -0.517 0.000 2.355 208 W HA -0.031 4.629 4.660 -0.000 0.000 0.309 208 W C 2.056 178.481 176.519 -0.158 0.000 1.206 208 W CA 1.674 58.887 57.345 -0.219 0.000 1.284 208 W CB -0.176 29.334 29.460 0.084 0.000 1.145 208 W HN 0.835 nan 8.180 nan 0.000 0.502 209 E N -0.310 119.956 120.200 0.111 0.000 2.077 209 E HA -0.185 4.165 4.350 0.000 0.000 0.193 209 E C 2.083 178.666 176.600 -0.029 0.000 0.989 209 E CA 1.958 58.389 56.400 0.052 0.000 0.800 209 E CB -0.831 28.888 29.700 0.031 0.000 0.746 209 E HN 0.037 nan 8.360 nan 0.000 0.452 210 S N -0.324 115.297 115.700 -0.131 0.000 2.387 210 S HA -0.120 4.350 4.470 0.000 0.000 0.226 210 S C 1.733 176.247 174.600 -0.142 0.000 1.026 210 S CA 0.899 59.009 58.200 -0.150 0.000 0.972 210 S CB -0.311 62.766 63.200 -0.206 0.000 0.814 210 S HN 0.364 nan 8.310 nan 0.000 0.477 211 Y N 2.041 122.119 120.300 -0.370 0.000 2.243 211 Y HA 0.154 4.704 4.550 -0.000 0.000 0.293 211 Y C 1.762 177.657 175.900 -0.008 0.000 1.124 211 Y CA 0.937 58.888 58.100 -0.247 0.000 1.159 211 Y CB -0.322 37.880 38.460 -0.430 0.000 1.008 211 Y HN 0.101 nan 8.280 nan 0.000 0.527 212 L N 0.158 121.403 121.223 0.037 0.000 2.275 212 L HA -0.147 4.193 4.340 0.000 0.000 0.215 212 L C 2.277 179.118 176.870 -0.048 0.000 1.119 212 L CA 1.666 56.527 54.840 0.035 0.000 0.790 212 L CB -0.357 41.823 42.059 0.201 0.000 0.919 212 L HN 0.295 nan 8.230 nan 0.000 0.443 213 E N 0.731 120.900 120.200 -0.052 0.000 2.076 213 E HA -0.226 4.124 4.350 0.000 0.000 0.190 213 E C 1.954 178.509 176.600 -0.074 0.000 0.979 213 E CA 0.937 57.307 56.400 -0.049 0.000 0.807 213 E CB 0.195 29.872 29.700 -0.038 0.000 0.761 213 E HN 0.534 nan 8.360 nan 0.000 0.454 214 E N -0.540 119.595 120.200 -0.108 0.000 2.502 214 E HA -0.112 4.238 4.350 0.000 0.000 0.194 214 E C 1.318 177.840 176.600 -0.131 0.000 1.062 214 E CA 0.363 56.706 56.400 -0.096 0.000 0.867 214 E CB 0.271 29.929 29.700 -0.070 0.000 0.888 214 E HN 0.178 nan 8.360 nan 0.000 0.510 215 Q N 0.171 119.850 119.800 -0.202 0.000 2.214 215 Q HA 0.120 4.460 4.340 0.000 0.000 0.229 215 Q C -0.065 175.871 176.000 -0.107 0.000 0.835 215 Q CA 0.013 55.692 55.803 -0.207 0.000 0.953 215 Q CB 1.058 29.530 28.738 -0.443 0.000 1.131 215 Q HN 0.133 nan 8.270 nan 0.000 0.501 216 K N -0.793 119.561 120.400 -0.078 0.000 3.209 216 K HA -0.180 4.140 4.320 0.000 0.000 0.289 216 K C 0.037 176.629 176.600 -0.013 0.000 1.191 216 K CA 0.972 57.238 56.287 -0.034 0.000 0.851 216 K CB -2.230 30.256 32.500 -0.023 0.000 1.242 216 K HN 0.306 nan 8.250 nan 0.000 0.480 217 A N 0.644 123.457 122.820 -0.011 0.000 2.263 217 A HA 0.890 5.210 4.320 0.000 0.000 0.318 217 A C 0.437 178.056 177.584 0.059 0.000 1.111 217 A CA -0.452 51.607 52.037 0.036 0.000 0.901 217 A CB 0.927 19.966 19.000 0.066 0.000 1.280 217 A HN 0.407 nan 8.150 nan 0.000 0.503 218 I N -2.541 118.074 120.570 0.075 0.000 3.042 218 I HA 0.789 4.959 4.170 0.000 0.000 0.310 218 I C -0.174 175.988 176.117 0.074 0.000 1.117 218 I CA -0.600 60.738 61.300 0.063 0.000 1.003 218 I CB 2.406 40.426 38.000 0.034 0.000 1.228 218 I HN 0.671 nan 8.210 nan 0.000 0.443 219 T N 1.273 115.839 114.554 0.020 0.000 2.907 219 T HA 0.733 5.083 4.350 0.000 0.000 0.284 219 T C 0.289 175.008 174.700 0.033 0.000 1.004 219 T CA -0.495 61.597 62.100 -0.013 0.000 1.063 219 T CB 1.410 70.163 68.868 -0.192 0.000 0.992 219 T HN 1.014 nan 8.240 nan 0.000 0.483 220 A N 4.234 127.120 122.820 0.110 0.000 2.561 220 A HA 0.409 4.729 4.320 0.000 0.000 0.251 220 A C -2.140 175.509 177.584 0.108 0.000 1.062 220 A CA -0.909 51.178 52.037 0.083 0.000 0.761 220 A CB -1.032 18.089 19.000 0.203 0.000 0.986 220 A HN 0.716 nan 8.150 nan 0.000 0.510 221 P HA 0.079 nan 4.420 nan 0.000 0.265 221 P C 1.126 178.497 177.300 0.119 0.000 1.193 221 P CA -0.286 62.820 63.100 0.010 0.000 0.765 221 P CB 0.592 32.257 31.700 -0.058 0.000 0.823 222 V N 2.474 122.484 119.914 0.159 0.000 2.546 222 V HA -0.265 3.855 4.120 0.000 0.000 0.254 222 V C 2.062 178.294 176.094 0.230 0.000 1.076 222 V CA 2.678 65.124 62.300 0.242 0.000 1.087 222 V CB -1.328 30.564 31.823 0.114 0.000 0.674 222 V HN 0.705 nan 8.190 nan 0.000 0.470 223 S N -0.765 114.989 115.700 0.090 0.000 2.522 223 S HA 0.047 4.517 4.470 0.000 0.000 0.227 223 S C 1.700 176.274 174.600 -0.043 0.000 0.986 223 S CA 0.694 58.916 58.200 0.038 0.000 0.929 223 S CB -0.344 62.860 63.200 0.005 0.000 0.769 223 S HN 0.564 nan 8.310 nan 0.000 0.529 224 L N -0.401 120.702 121.223 -0.200 0.000 2.478 224 L HA 0.271 4.611 4.340 0.000 0.000 0.223 224 L C 0.078 176.688 176.870 -0.434 0.000 1.140 224 L CA 0.365 54.862 54.840 -0.572 0.000 0.842 224 L CB -0.306 40.928 42.059 -1.375 0.000 0.953 224 L HN 0.276 nan 8.230 nan 0.000 0.452 225 F N -0.405 119.540 119.950 -0.009 0.000 2.403 225 F HA 0.283 4.810 4.527 0.000 0.000 0.326 225 F C 0.833 176.698 175.800 0.108 0.000 1.081 225 F CA -0.893 57.185 58.000 0.129 0.000 1.041 225 F CB 0.612 39.682 39.000 0.117 0.000 1.234 225 F HN -0.131 nan 8.300 nan 0.000 0.503 226 Q N 1.309 121.302 119.800 0.321 0.000 2.373 226 Q HA 0.029 4.369 4.340 0.000 0.000 0.255 226 Q C 0.532 176.657 176.000 0.208 0.000 0.980 226 Q CA -0.001 55.931 55.803 0.214 0.000 0.882 226 Q CB 0.612 29.452 28.738 0.170 0.000 1.249 226 Q HN 0.601 nan 8.270 nan 0.000 0.438 227 D N 0.808 121.306 120.400 0.163 0.000 2.123 227 D HA -0.167 4.473 4.640 0.000 0.000 0.196 227 D C 1.758 178.154 176.300 0.161 0.000 0.992 227 D CA 1.995 56.087 54.000 0.153 0.000 0.833 227 D CB -0.106 40.771 40.800 0.128 0.000 0.954 227 D HN 0.643 nan 8.370 nan 0.000 0.455 228 S N 0.343 116.134 115.700 0.151 0.000 2.400 228 S HA -0.231 4.239 4.470 0.000 0.000 0.232 228 S C 1.821 176.546 174.600 0.209 0.000 1.025 228 S CA 1.018 59.317 58.200 0.165 0.000 0.993 228 S CB -0.471 62.799 63.200 0.117 0.000 0.808 228 S HN 0.373 nan 8.310 nan 0.000 0.478 229 Q N 0.794 120.693 119.800 0.166 0.000 2.269 229 Q HA 0.331 4.671 4.340 0.000 0.000 0.201 229 Q C 2.261 178.330 176.000 0.116 0.000 0.946 229 Q CA 0.998 56.861 55.803 0.100 0.000 0.877 229 Q CB -0.234 28.533 28.738 0.049 0.000 0.963 229 Q HN 0.749 nan 8.270 nan 0.000 0.472 230 A N 0.616 123.534 122.820 0.164 0.000 2.169 230 A HA 0.131 4.451 4.320 0.000 0.000 0.210 230 A C 0.860 178.600 177.584 0.259 0.000 1.168 230 A CA -0.256 51.872 52.037 0.151 0.000 0.813 230 A CB 0.340 19.415 19.000 0.124 0.000 0.861 230 A HN 0.190 nan 8.150 nan 0.000 0.481 231 V N 2.269 122.327 119.914 0.240 0.000 2.485 231 V HA 0.305 4.425 4.120 0.000 0.000 0.287 231 V C 1.138 177.215 176.094 -0.029 0.000 1.022 231 V CA 1.468 63.824 62.300 0.093 0.000 1.067 231 V CB 0.967 32.801 31.823 0.019 0.000 0.967 231 V HN 0.599 nan 8.190 nan 0.000 0.479 232 T N 2.112 116.564 114.554 -0.169 0.000 3.058 232 T HA 0.151 4.501 4.350 0.000 0.000 0.278 232 T C 1.071 175.560 174.700 -0.353 0.000 0.974 232 T CA 0.613 62.487 62.100 -0.378 0.000 0.893 232 T CB -0.367 68.315 68.868 -0.310 0.000 1.138 232 T HN 0.907 nan 8.240 nan 0.000 0.529 233 H N 0.474 119.397 119.070 -0.245 0.000 2.529 233 H HA 0.376 4.932 4.556 0.000 0.000 0.277 233 H C -0.461 174.751 175.328 -0.193 0.000 1.004 233 H CA -0.485 55.451 56.048 -0.186 0.000 1.167 233 H CB -0.205 29.494 29.762 -0.105 0.000 1.445 233 H HN 0.347 nan 8.280 nan 0.000 0.554 234 N N 2.045 120.409 118.700 -0.559 0.000 2.456 234 N HA 0.100 4.840 4.740 0.000 0.000 0.288 234 N C -0.619 174.736 175.510 -0.260 0.000 1.059 234 N CA -0.768 52.058 53.050 -0.374 0.000 0.946 234 N CB 1.200 39.465 38.487 -0.370 0.000 1.150 234 N HN 0.032 nan 8.380 nan 0.000 0.479 235 K N 1.716 122.079 120.400 -0.061 0.000 2.322 235 K HA 0.091 4.412 4.320 0.000 0.000 0.283 235 K C -0.273 176.410 176.600 0.139 0.000 1.042 235 K CA -0.268 56.027 56.287 0.012 0.000 0.958 235 K CB 0.232 32.739 32.500 0.012 0.000 0.984 235 K HN 0.476 nan 8.250 nan 0.000 0.473 236 N N 1.581 120.406 118.700 0.208 0.000 2.416 236 N HA 0.013 4.753 4.740 0.000 0.000 0.271 236 N C 0.688 176.254 175.510 0.094 0.000 1.245 236 N CA 0.202 53.387 53.050 0.224 0.000 0.940 236 N CB 0.496 39.112 38.487 0.216 0.000 1.175 236 N HN 0.679 nan 8.380 nan 0.000 0.483 237 G N 2.694 111.494 108.800 0.001 0.000 3.042 237 G HA2 0.034 3.994 3.960 0.000 0.000 0.212 237 G HA3 0.034 3.994 3.960 0.000 0.000 0.212 237 G C 0.175 174.956 174.900 -0.197 0.000 1.166 237 G CA -0.263 44.770 45.100 -0.111 0.000 0.767 237 G HN 0.455 nan 8.290 nan 0.000 0.546 238 F N 1.574 121.453 119.950 -0.117 0.000 2.443 238 F HA 0.422 4.949 4.527 0.000 0.000 0.353 238 F C 0.664 176.411 175.800 -0.088 0.000 1.101 238 F CA -0.087 57.830 58.000 -0.137 0.000 1.226 238 F CB 1.162 40.050 39.000 -0.187 0.000 1.140 238 F HN -0.245 nan 8.300 nan 0.000 0.557 239 K N 3.424 123.884 120.400 0.100 0.000 2.295 239 K HA 0.503 4.823 4.320 0.000 0.000 0.239 239 K C -0.597 176.027 176.600 0.041 0.000 0.991 239 K CA -0.936 55.379 56.287 0.046 0.000 0.845 239 K CB 1.737 34.246 32.500 0.014 0.000 1.197 239 K HN 0.496 nan 8.250 nan 0.000 0.441 240 L N 0.746 121.974 121.223 0.010 0.000 2.485 240 L HA 0.069 4.409 4.340 0.000 0.000 0.275 240 L C 1.449 178.320 176.870 0.002 0.000 1.207 240 L CA 1.066 55.899 54.840 -0.011 0.000 0.855 240 L CB -0.158 41.887 42.059 -0.023 0.000 1.114 240 L HN 1.029 nan 8.230 nan 0.000 0.485 241 G N 2.369 111.168 108.800 -0.002 0.000 2.199 241 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 241 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 241 G C 0.342 175.273 174.900 0.052 0.000 0.982 241 G CA -0.128 44.983 45.100 0.019 0.000 0.632 241 G HN 0.483 nan 8.290 nan 0.000 0.529 242 M N 0.761 120.398 119.600 0.062 0.000 2.245 242 M HA 0.293 4.773 4.480 0.000 0.000 0.344 242 M C 0.562 176.940 176.300 0.130 0.000 1.170 242 M CA 0.784 56.142 55.300 0.096 0.000 1.135 242 M CB 0.517 33.194 32.600 0.128 0.000 1.574 242 M HN 0.063 nan 8.290 nan 0.000 0.452 243 K N 4.351 124.844 120.400 0.156 0.000 2.244 243 K HA 0.695 5.015 4.320 0.000 0.000 0.260 243 K C -0.950 175.751 176.600 0.169 0.000 0.951 243 K CA -0.584 55.847 56.287 0.239 0.000 0.826 243 K CB 1.485 34.262 32.500 0.461 0.000 1.108 243 K HN 0.556 nan 8.250 nan 0.000 0.433 244 L N -1.279 120.071 121.223 0.212 0.000 2.194 244 L HA 0.634 4.974 4.340 0.000 0.000 0.248 244 L C -0.677 176.320 176.870 0.211 0.000 1.071 244 L CA -1.218 53.720 54.840 0.163 0.000 0.901 244 L CB 1.273 43.508 42.059 0.293 0.000 1.497 244 L HN 0.401 nan 8.230 nan 0.000 0.442 245 E N -0.964 119.313 120.200 0.129 0.000 2.221 245 E HA 0.793 5.143 4.350 0.000 0.000 0.268 245 E C -0.693 175.955 176.600 0.080 0.000 0.933 245 E CA -0.810 55.693 56.400 0.172 0.000 0.809 245 E CB 2.166 32.023 29.700 0.261 0.000 1.190 245 E HN 0.932 nan 8.360 nan 0.000 0.406 246 G N 0.722 109.613 108.800 0.152 0.000 2.576 246 G HA2 0.395 4.355 3.960 0.000 0.000 0.290 246 G HA3 0.395 4.355 3.960 0.000 0.000 0.290 246 G C -1.147 173.831 174.900 0.130 0.000 1.442 246 G CA -0.950 44.190 45.100 0.066 0.000 0.792 246 G HN 0.419 nan 8.290 nan 0.000 0.491 247 I N 0.867 121.406 120.570 -0.051 0.000 2.474 247 I HA 0.209 4.379 4.170 0.000 0.000 0.287 247 I C -0.152 175.914 176.117 -0.086 0.000 1.048 247 I CA -0.684 60.525 61.300 -0.152 0.000 1.383 247 I CB 1.280 39.123 38.000 -0.261 0.000 1.412 247 I HN 0.326 nan 8.210 nan 0.000 0.531 248 D N 8.350 128.793 120.400 0.072 0.000 2.382 248 D HA 0.070 4.710 4.640 0.000 0.000 0.259 248 D C -1.706 174.469 176.300 -0.209 0.000 1.224 248 D CA -1.759 52.215 54.000 -0.043 0.000 0.894 248 D CB 1.584 42.382 40.800 -0.003 0.000 1.127 248 D HN 0.262 nan 8.370 nan 0.000 0.487 249 P HA -0.095 nan 4.420 nan 0.000 0.222 249 P C 1.039 178.172 177.300 -0.279 0.000 1.147 249 P CA 0.791 63.666 63.100 -0.375 0.000 0.790 249 P CB 0.332 31.707 31.700 -0.542 0.000 0.780 250 Q N -1.413 118.170 119.800 -0.361 0.000 2.435 250 Q HA -0.031 4.309 4.340 0.000 0.000 0.207 250 Q C 0.033 175.618 176.000 -0.692 0.000 0.956 250 Q CA 0.973 56.471 55.803 -0.509 0.000 0.917 250 Q CB -0.247 28.119 28.738 -0.619 0.000 0.997 250 Q HN 0.551 nan 8.270 nan 0.000 0.497 251 H N -1.238 117.777 119.070 -0.091 0.000 2.750 251 H HA 0.170 4.726 4.556 -0.000 0.000 0.261 251 H C -2.053 173.286 175.328 0.019 0.000 1.387 251 H CA -1.417 54.618 56.048 -0.021 0.000 1.557 251 H CB 1.296 31.061 29.762 0.004 0.000 1.756 251 H HN -0.073 nan 8.280 nan 0.000 0.580 252 P HA -0.130 nan 4.420 nan 0.000 0.236 252 P C 1.145 178.613 177.300 0.281 0.000 1.172 252 P CA 0.985 64.225 63.100 0.233 0.000 0.759 252 P CB 0.309 32.194 31.700 0.308 0.000 0.843 253 S N -3.545 112.236 115.700 0.136 0.000 2.539 253 S HA 0.214 4.684 4.470 0.000 0.000 0.221 253 S C 0.765 175.384 174.600 0.031 0.000 0.987 253 S CA -0.239 58.020 58.200 0.098 0.000 0.929 253 S CB -0.310 62.927 63.200 0.061 0.000 0.832 253 S HN -0.124 nan 8.310 nan 0.000 0.492 254 M N 1.970 121.566 119.600 -0.006 0.000 2.318 254 M HA 0.442 4.922 4.480 0.000 0.000 0.347 254 M C -1.542 174.693 176.300 -0.108 0.000 1.175 254 M CA -0.255 55.059 55.300 0.024 0.000 1.075 254 M CB 0.918 33.653 32.600 0.226 0.000 1.614 254 M HN 0.174 nan 8.290 nan 0.000 0.456 255 Y N 1.814 122.166 120.300 0.088 0.000 2.341 255 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 255 Y C -0.705 175.122 175.900 -0.122 0.000 0.965 255 Y CA -0.352 57.821 58.100 0.122 0.000 1.108 255 Y CB 1.477 40.049 38.460 0.188 0.000 1.180 255 Y HN 0.491 nan 8.280 nan 0.000 0.458 256 F N 2.255 122.271 119.950 0.109 0.000 2.618 256 F HA 0.609 5.136 4.527 -0.000 0.000 0.332 256 F C -0.220 175.525 175.800 -0.093 0.000 1.061 256 F CA -1.212 56.784 58.000 -0.007 0.000 0.974 256 F CB 1.327 40.407 39.000 0.134 0.000 1.310 256 F HN 0.164 nan 8.300 nan 0.000 0.491 257 I N 3.178 123.738 120.570 -0.016 0.000 2.352 257 I HA 0.266 4.436 4.170 0.000 0.000 0.290 257 I C -0.752 175.381 176.117 0.028 0.000 1.036 257 I CA -0.047 61.217 61.300 -0.061 0.000 1.336 257 I CB 0.415 38.165 38.000 -0.417 0.000 1.407 257 I HN 0.203 nan 8.210 nan 0.000 0.497 258 L N 5.741 126.994 121.223 0.050 0.000 2.333 258 L HA 0.626 4.966 4.340 0.000 0.000 0.269 258 L C -0.291 176.597 176.870 0.031 0.000 1.010 258 L CA -0.582 54.206 54.840 -0.087 0.000 0.818 258 L CB 2.253 44.162 42.059 -0.250 0.000 1.306 258 L HN 0.462 nan 8.230 nan 0.000 0.430 259 T N 0.811 115.365 114.554 -0.001 0.000 2.841 259 T HA 0.320 4.670 4.350 0.000 0.000 0.285 259 T C -0.275 174.388 174.700 -0.061 0.000 0.991 259 T CA -0.472 61.658 62.100 0.051 0.000 0.966 259 T CB 1.910 70.864 68.868 0.144 0.000 0.962 259 T HN 0.196 nan 8.240 nan 0.000 0.438 260 V N 3.141 123.006 119.914 -0.080 0.000 2.475 260 V HA 0.226 4.346 4.120 0.000 0.000 0.292 260 V C 1.197 177.206 176.094 -0.142 0.000 1.003 260 V CA 0.440 62.644 62.300 -0.160 0.000 1.120 260 V CB 0.064 31.832 31.823 -0.091 0.000 0.937 260 V HN 1.146 nan 8.190 nan 0.000 0.476 261 A N 4.245 126.932 122.820 -0.222 0.000 2.324 261 A HA 0.408 4.728 4.320 0.000 0.000 0.220 261 A C 0.645 178.102 177.584 -0.212 0.000 1.209 261 A CA 0.163 52.081 52.037 -0.199 0.000 0.918 261 A CB 0.322 19.195 19.000 -0.212 0.000 0.959 261 A HN 0.803 nan 8.150 nan 0.000 0.507 262 E N -0.559 119.477 120.200 -0.274 0.000 2.478 262 E HA 0.444 4.794 4.350 0.000 0.000 0.293 262 E C -2.169 174.313 176.600 -0.196 0.000 1.011 262 E CA -0.375 55.899 56.400 -0.211 0.000 0.834 262 E CB 1.893 31.460 29.700 -0.221 0.000 1.226 262 E HN -0.026 nan 8.360 nan 0.000 0.419 263 V N 2.819 122.707 119.914 -0.043 0.000 2.555 263 V HA 0.548 4.668 4.120 0.000 0.000 0.302 263 V C -0.629 175.542 176.094 0.128 0.000 1.038 263 V CA -0.734 61.587 62.300 0.036 0.000 0.887 263 V CB 1.529 33.367 31.823 0.025 0.000 0.991 263 V HN 0.804 nan 8.190 nan 0.000 0.434 264 C N 4.969 124.404 119.300 0.226 0.000 2.919 264 C HA 0.713 5.173 4.460 0.000 0.000 0.337 264 C C 0.889 175.998 174.990 0.198 0.000 1.039 264 C CA 0.453 59.567 59.018 0.160 0.000 1.373 264 C CB -0.655 27.163 27.740 0.131 0.000 1.843 264 C HN 1.636 nan 8.230 nan 0.000 0.493 265 G N 4.528 113.389 108.800 0.102 0.000 2.561 265 G HA2 -0.337 3.623 3.960 0.000 0.000 0.289 265 G HA3 -0.337 3.623 3.960 0.000 0.000 0.289 265 G C 0.048 175.030 174.900 0.137 0.000 1.169 265 G CA 0.897 46.048 45.100 0.086 0.000 0.980 265 G HN 1.271 nan 8.290 nan 0.000 0.550 266 Y N 4.257 124.497 120.300 -0.099 0.000 2.645 266 Y HA 0.559 5.109 4.550 0.000 0.000 0.307 266 Y C 1.264 177.219 175.900 0.092 0.000 1.151 266 Y CA -0.004 58.059 58.100 -0.062 0.000 1.291 266 Y CB -0.305 38.031 38.460 -0.206 0.000 1.135 266 Y HN 0.423 nan 8.280 nan 0.000 0.523 267 R N 0.660 121.250 120.500 0.150 0.000 2.795 267 R HA 0.726 5.066 4.340 0.000 0.000 0.275 267 R C -1.560 174.840 176.300 0.165 0.000 0.981 267 R CA -1.131 55.075 56.100 0.177 0.000 0.917 267 R CB 2.275 32.798 30.300 0.372 0.000 1.202 267 R HN 0.176 nan 8.270 nan 0.000 0.469 268 L N -1.656 119.579 121.223 0.021 0.000 2.422 268 L HA 0.697 5.037 4.340 0.000 0.000 0.264 268 L C -0.649 175.911 176.870 -0.516 0.000 0.984 268 L CA -1.158 53.550 54.840 -0.221 0.000 0.819 268 L CB 2.229 44.052 42.059 -0.393 0.000 1.330 268 L HN 0.481 nan 8.230 nan 0.000 0.410 269 R N 2.415 122.354 120.500 -0.934 0.000 2.312 269 R HA 0.749 5.089 4.340 0.000 0.000 0.311 269 R C -1.477 174.325 176.300 -0.830 0.000 1.004 269 R CA -0.460 54.874 56.100 -1.276 0.000 0.902 269 R CB 1.078 30.371 30.300 -1.678 0.000 1.073 269 R HN 0.787 nan 8.270 nan 0.000 0.457 270 L N 3.627 124.288 121.223 -0.937 0.000 2.329 270 L HA 0.398 4.738 4.340 0.000 0.000 0.279 270 L C -0.457 176.049 176.870 -0.607 0.000 1.014 270 L CA -1.068 53.290 54.840 -0.803 0.000 0.814 270 L CB 1.686 43.108 42.059 -1.062 0.000 1.257 270 L HN 0.681 nan 8.230 nan 0.000 0.424 271 H N 1.830 120.647 119.070 -0.423 0.000 2.479 271 H HA 0.410 4.966 4.556 0.000 0.000 0.335 271 H C -1.251 173.977 175.328 -0.167 0.000 1.142 271 H CA -0.437 55.488 56.048 -0.205 0.000 1.234 271 H CB 1.195 30.902 29.762 -0.093 0.000 1.503 271 H HN 0.274 nan 8.280 nan 0.000 0.510 272 F N 3.222 122.752 119.950 -0.701 0.000 2.377 272 F HA 0.127 4.654 4.527 0.000 0.000 0.360 272 F C 0.114 175.701 175.800 -0.355 0.000 1.147 272 F CA -0.603 57.151 58.000 -0.411 0.000 1.170 272 F CB -0.025 38.772 39.000 -0.338 0.000 1.339 272 F HN 0.574 nan 8.300 nan 0.000 0.552 273 D N 2.392 122.823 120.400 0.052 0.000 2.581 273 D HA 0.255 4.895 4.640 0.000 0.000 0.238 273 D C 1.188 177.659 176.300 0.284 0.000 1.145 273 D CA 1.767 55.898 54.000 0.218 0.000 0.866 273 D CB 0.595 41.539 40.800 0.241 0.000 1.151 273 D HN 0.833 nan 8.370 nan 0.000 0.500 274 G N 1.193 110.153 108.800 0.266 0.000 2.234 274 G HA2 -0.278 3.682 3.960 0.000 0.000 0.235 274 G HA3 -0.278 3.682 3.960 0.000 0.000 0.235 274 G C 0.116 175.003 174.900 -0.021 0.000 0.997 274 G CA -0.084 45.093 45.100 0.128 0.000 0.623 274 G HN 0.482 nan 8.290 nan 0.000 0.514 275 Y N 0.595 120.969 120.300 0.125 0.000 2.654 275 Y HA 0.751 5.301 4.550 -0.000 0.000 0.328 275 Y C 1.220 177.236 175.900 0.192 0.000 1.174 275 Y CA -0.093 58.091 58.100 0.141 0.000 1.293 275 Y CB 0.950 39.471 38.460 0.102 0.000 1.464 275 Y HN 0.146 nan 8.280 nan 0.000 0.559 276 S N 0.627 116.555 115.700 0.380 0.000 2.600 276 S HA -0.004 4.466 4.470 0.000 0.000 0.265 276 S C 0.870 175.596 174.600 0.210 0.000 1.325 276 S CA -0.599 57.694 58.200 0.156 0.000 1.002 276 S CB 0.341 63.470 63.200 -0.119 0.000 0.921 276 S HN 0.698 nan 8.310 nan 0.000 0.554 277 E N 1.075 121.382 120.200 0.179 0.000 2.502 277 E HA -0.034 4.316 4.350 0.000 0.000 0.194 277 E C 1.732 178.362 176.600 0.050 0.000 1.062 277 E CA 0.449 56.967 56.400 0.197 0.000 0.867 277 E CB -1.044 28.687 29.700 0.051 0.000 0.888 277 E HN 0.678 nan 8.360 nan 0.000 0.510 278 C N -0.237 118.991 119.300 -0.119 0.000 2.563 278 C HA 0.216 4.676 4.460 0.000 0.000 0.268 278 C C 1.913 176.827 174.990 -0.126 0.000 1.365 278 C CA -0.247 58.676 59.018 -0.159 0.000 1.754 278 C CB -1.107 26.493 27.740 -0.233 0.000 1.932 278 C HN 0.261 nan 8.230 nan 0.000 0.536 279 H N 0.892 120.011 119.070 0.081 0.000 2.547 279 H HA 0.186 4.742 4.556 -0.000 0.000 0.266 279 H C -0.211 175.289 175.328 0.286 0.000 0.988 279 H CA 0.455 56.538 56.048 0.059 0.000 1.147 279 H CB -0.474 29.174 29.762 -0.190 0.000 1.365 279 H HN 0.528 nan 8.280 nan 0.000 0.589 280 D N 1.427 122.006 120.400 0.299 0.000 2.449 280 D HA 0.133 4.773 4.640 0.000 0.000 0.236 280 D C 0.476 176.888 176.300 0.187 0.000 1.149 280 D CA 0.486 54.584 54.000 0.164 0.000 0.878 280 D CB 0.457 41.257 40.800 0.001 0.000 1.198 280 D HN 0.213 nan 8.370 nan 0.000 0.446 281 F N -1.678 118.207 119.950 -0.108 0.000 2.662 281 F HA 0.679 5.206 4.527 0.000 0.000 0.312 281 F C -1.653 174.029 175.800 -0.196 0.000 1.113 281 F CA -1.509 56.457 58.000 -0.057 0.000 0.951 281 F CB 0.889 39.886 39.000 -0.004 0.000 1.344 281 F HN 0.133 nan 8.300 nan 0.000 0.462 282 W N 2.430 123.777 121.300 0.078 0.000 2.520 282 W HA 0.709 5.369 4.660 -0.000 0.000 0.323 282 W C -0.649 175.894 176.519 0.039 0.000 1.062 282 W CA -0.764 56.559 57.345 -0.037 0.000 1.215 282 W CB 1.829 31.290 29.460 0.002 0.000 1.340 282 W HN 0.578 nan 8.180 nan 0.000 0.516 283 V N -0.083 119.897 119.914 0.111 0.000 3.126 283 V HA 0.591 4.711 4.120 0.000 0.000 0.314 283 V C -0.427 175.662 176.094 -0.008 0.000 1.138 283 V CA -1.562 60.766 62.300 0.045 0.000 1.034 283 V CB 1.520 33.307 31.823 -0.060 0.000 1.075 283 V HN 0.607 nan 8.190 nan 0.000 0.442 284 N N 0.094 118.757 118.700 -0.062 0.000 2.476 284 N HA 0.630 5.370 4.740 0.000 0.000 0.275 284 N C 1.131 176.421 175.510 -0.367 0.000 1.190 284 N CA -0.154 52.806 53.050 -0.149 0.000 0.977 284 N CB 1.584 40.043 38.487 -0.048 0.000 1.200 284 N HN 0.962 nan 8.380 nan 0.000 0.515 285 A N 0.891 123.296 122.820 -0.693 0.000 2.015 285 A HA -0.149 4.171 4.320 0.000 0.000 0.219 285 A C 1.142 178.507 177.584 -0.365 0.000 1.163 285 A CA 1.227 52.918 52.037 -0.576 0.000 0.646 285 A CB -0.552 18.050 19.000 -0.664 0.000 0.806 285 A HN 0.811 nan 8.150 nan 0.000 0.448 286 N N 0.046 118.513 118.700 -0.388 0.000 2.378 286 N HA 0.067 4.807 4.740 0.000 0.000 0.243 286 N C -0.064 175.404 175.510 -0.070 0.000 1.137 286 N CA 0.477 53.488 53.050 -0.065 0.000 0.862 286 N CB -0.476 38.107 38.487 0.160 0.000 1.116 286 N HN 0.138 nan 8.380 nan 0.000 0.499 287 S N 1.294 116.908 115.700 -0.144 0.000 2.549 287 S HA 0.262 4.732 4.470 0.000 0.000 0.279 287 S C -1.593 172.916 174.600 -0.152 0.000 1.321 287 S CA -1.023 57.088 58.200 -0.149 0.000 1.054 287 S CB 0.902 63.988 63.200 -0.189 0.000 0.899 287 S HN 0.252 nan 8.310 nan 0.000 0.497 288 P HA 0.255 nan 4.420 nan 0.000 0.267 288 P C -0.233 176.841 177.300 -0.376 0.000 1.289 288 P CA 0.126 63.108 63.100 -0.196 0.000 0.866 288 P CB 0.206 31.824 31.700 -0.137 0.000 1.309 289 D N 0.586 120.735 120.400 -0.420 0.000 2.368 289 D HA 0.162 4.802 4.640 0.000 0.000 0.218 289 D C 0.971 176.918 176.300 -0.589 0.000 1.112 289 D CA 0.182 53.865 54.000 -0.528 0.000 0.834 289 D CB 0.907 41.465 40.800 -0.405 0.000 0.953 289 D HN 0.378 nan 8.370 nan 0.000 0.505 290 I N -2.278 117.893 120.570 -0.665 0.000 2.740 290 I HA 0.501 4.671 4.170 0.000 0.000 0.303 290 I C -0.694 174.930 176.117 -0.822 0.000 1.044 290 I CA -0.774 60.192 61.300 -0.556 0.000 1.064 290 I CB 2.525 40.440 38.000 -0.142 0.000 1.249 290 I HN -0.244 nan 8.210 nan 0.000 0.433 291 H N 1.279 120.118 119.070 -0.385 0.000 2.980 291 H HA 0.495 5.051 4.556 -0.000 0.000 0.367 291 H C -2.823 171.794 175.328 -1.184 0.000 1.206 291 H CA -1.931 53.561 56.048 -0.927 0.000 1.126 291 H CB 2.050 30.889 29.762 -1.537 0.000 1.838 291 H HN 0.364 nan 8.280 nan 0.000 0.552 292 P HA 0.143 nan 4.420 nan 0.000 0.275 292 P C -0.400 176.687 177.300 -0.354 0.000 1.228 292 P CA -0.382 62.139 63.100 -0.965 0.000 0.786 292 P CB 0.416 31.759 31.700 -0.594 0.000 0.927 293 A N 2.457 125.026 122.820 -0.419 0.000 2.567 293 A HA 0.385 4.705 4.320 0.000 0.000 0.240 293 A C 1.436 178.818 177.584 -0.338 0.000 1.053 293 A CA 0.941 52.589 52.037 -0.648 0.000 0.755 293 A CB -1.607 16.467 19.000 -1.544 0.000 0.978 293 A HN 0.901 nan 8.150 nan 0.000 0.507 294 G N 0.908 109.776 108.800 0.112 0.000 2.141 294 G HA2 -0.297 3.663 3.960 0.000 0.000 0.231 294 G HA3 -0.297 3.663 3.960 0.000 0.000 0.231 294 G C 0.517 175.605 174.900 0.313 0.000 0.984 294 G CA 0.852 46.158 45.100 0.344 0.000 0.660 294 G HN 1.380 nan 8.290 nan 0.000 0.525 295 W N 0.930 122.342 121.300 0.186 0.000 2.525 295 W HA 0.231 4.891 4.660 -0.000 0.000 0.288 295 W C 2.329 178.895 176.519 0.077 0.000 1.200 295 W CA 1.784 59.151 57.345 0.038 0.000 1.349 295 W CB -0.362 29.055 29.460 -0.071 0.000 1.102 295 W HN 0.444 nan 8.180 nan 0.000 0.558 296 F N 2.010 122.058 119.950 0.164 0.000 2.250 296 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 296 F C 1.915 177.616 175.800 -0.164 0.000 1.077 296 F CA 1.862 59.825 58.000 -0.062 0.000 1.348 296 F CB -0.935 38.145 39.000 0.134 0.000 1.040 296 F HN 0.199 nan 8.300 nan 0.000 0.509 297 E N 1.340 120.963 120.200 -0.962 0.000 2.166 297 E HA -0.046 4.304 4.350 0.000 0.000 0.192 297 E C 1.642 177.959 176.600 -0.472 0.000 0.967 297 E CA 0.365 56.230 56.400 -0.892 0.000 0.840 297 E CB -0.452 28.732 29.700 -0.860 0.000 0.795 297 E HN 0.458 nan 8.360 nan 0.000 0.470 298 K N 0.801 120.973 120.400 -0.380 0.000 2.486 298 K HA 0.016 4.336 4.320 0.000 0.000 0.194 298 K C 1.190 177.581 176.600 -0.348 0.000 1.033 298 K CA 1.434 57.551 56.287 -0.284 0.000 1.004 298 K CB 0.273 32.659 32.500 -0.190 0.000 0.798 298 K HN 0.318 nan 8.250 nan 0.000 0.495 299 T N -4.665 109.586 114.554 -0.505 0.000 3.041 299 T HA 0.221 4.571 4.350 0.000 0.000 0.276 299 T C 1.010 175.365 174.700 -0.575 0.000 0.948 299 T CA 0.082 61.856 62.100 -0.543 0.000 0.885 299 T CB 1.002 69.368 68.868 -0.837 0.000 1.175 299 T HN 0.159 nan 8.240 nan 0.000 0.529 300 G N 2.129 110.619 108.800 -0.517 0.000 2.248 300 G HA2 -0.155 3.806 3.960 0.000 0.000 0.252 300 G HA3 -0.155 3.806 3.960 0.000 0.000 0.252 300 G C -0.378 174.197 174.900 -0.541 0.000 1.085 300 G CA -0.311 44.520 45.100 -0.449 0.000 0.845 300 G HN 0.738 nan 8.290 nan 0.000 0.494 301 H N -0.157 118.751 119.070 -0.270 0.000 2.573 301 H HA 0.453 5.009 4.556 -0.000 0.000 0.351 301 H C 0.262 175.630 175.328 0.066 0.000 1.163 301 H CA -0.393 55.581 56.048 -0.124 0.000 1.205 301 H CB 1.496 31.046 29.762 -0.353 0.000 1.605 301 H HN 0.254 nan 8.280 nan 0.000 0.525 302 K N 1.714 122.286 120.400 0.287 0.000 2.156 302 K HA 0.306 4.626 4.320 0.000 0.000 0.271 302 K C -0.492 176.273 176.600 0.275 0.000 0.995 302 K CA -0.785 55.660 56.287 0.264 0.000 0.890 302 K CB 1.722 34.312 32.500 0.149 0.000 1.073 302 K HN 0.138 nan 8.250 nan 0.000 0.454 303 L N 2.545 123.881 121.223 0.187 0.000 2.309 303 L HA 0.166 4.506 4.340 0.000 0.000 0.282 303 L C -0.725 175.972 176.870 -0.289 0.000 1.036 303 L CA -0.214 54.513 54.840 -0.188 0.000 0.806 303 L CB 1.399 42.989 42.059 -0.781 0.000 1.220 303 L HN 0.445 nan 8.230 nan 0.000 0.429 304 Q N 5.784 125.291 119.800 -0.488 0.000 2.322 304 Q HA 0.398 4.738 4.340 0.000 0.000 0.256 304 Q C -2.265 173.452 176.000 -0.470 0.000 0.960 304 Q CA -2.008 53.480 55.803 -0.525 0.000 0.934 304 Q CB 0.791 28.949 28.738 -0.966 0.000 1.200 304 Q HN 0.464 nan 8.270 nan 0.000 0.435 305 P HA 0.125 nan 4.420 nan 0.000 0.271 305 P C -2.419 174.730 177.300 -0.252 0.000 1.233 305 P CA -1.192 61.634 63.100 -0.457 0.000 0.789 305 P CB -0.377 31.225 31.700 -0.163 0.000 0.951 306 P HA 0.068 nan 4.420 nan 0.000 0.267 306 P C -0.296 177.064 177.300 0.099 0.000 1.209 306 P CA -0.031 63.031 63.100 -0.062 0.000 0.763 306 P CB 0.136 31.714 31.700 -0.204 0.000 0.816 307 K N 2.961 123.367 120.400 0.010 0.000 2.464 307 K HA -0.062 4.258 4.320 0.000 0.000 0.265 307 K C 1.295 177.887 176.600 -0.014 0.000 1.055 307 K CA 1.629 57.783 56.287 -0.221 0.000 1.161 307 K CB -0.898 31.152 32.500 -0.751 0.000 0.804 307 K HN 0.812 nan 8.250 nan 0.000 0.486 308 G N 2.491 111.304 108.800 0.021 0.000 2.254 308 G HA2 -0.308 3.652 3.960 0.000 0.000 0.225 308 G HA3 -0.308 3.652 3.960 0.000 0.000 0.225 308 G C -0.091 174.846 174.900 0.061 0.000 1.003 308 G CA 0.077 45.198 45.100 0.034 0.000 0.622 308 G HN 0.583 nan 8.290 nan 0.000 0.507 315 S N 4.897 120.121 115.700 -0.794 0.000 2.532 315 S HA 0.331 4.801 4.470 0.000 0.000 0.299 315 S C 0.042 174.171 174.600 -0.785 0.000 1.105 315 S CA -0.502 57.381 58.200 -0.528 0.000 1.018 315 S CB 0.814 63.917 63.200 -0.162 0.000 1.021 315 S HN 0.835 nan 8.310 nan 0.000 0.483 316 W N 2.816 123.892 121.300 -0.373 0.000 2.378 316 W HA -0.117 4.543 4.660 0.000 0.000 0.313 316 W C 2.536 179.046 176.519 -0.016 0.000 1.197 316 W CA 1.367 58.638 57.345 -0.123 0.000 1.304 316 W CB -0.203 29.334 29.460 0.128 0.000 1.148 316 W HN 0.793 nan 8.180 nan 0.000 0.494 317 S N -0.452 115.400 115.700 0.254 0.000 2.400 317 S HA -0.325 4.145 4.470 0.000 0.000 0.232 317 S C 1.576 176.246 174.600 0.118 0.000 1.025 317 S CA 1.602 59.902 58.200 0.167 0.000 0.993 317 S CB -0.706 62.561 63.200 0.112 0.000 0.808 317 S HN 0.434 nan 8.310 nan 0.000 0.478 318 Q N -0.684 119.153 119.800 0.062 0.000 2.245 318 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 318 Q C 1.829 177.895 176.000 0.110 0.000 0.955 318 Q CA 0.738 56.574 55.803 0.054 0.000 0.870 318 Q CB -0.107 28.638 28.738 0.013 0.000 0.945 318 Q HN 0.671 nan 8.270 nan 0.000 0.461 319 Y N 0.266 120.523 120.300 -0.072 0.000 2.269 319 Y HA 0.004 4.554 4.550 0.000 0.000 0.294 319 Y C 1.413 177.397 175.900 0.139 0.000 1.120 319 Y CA 0.980 59.077 58.100 -0.004 0.000 1.159 319 Y CB 0.070 38.413 38.460 -0.195 0.000 1.024 319 Y HN 0.043 nan 8.280 nan 0.000 0.532 320 L N 0.560 121.913 121.223 0.216 0.000 2.622 320 L HA -0.063 4.277 4.340 0.000 0.000 0.233 320 L C 2.356 179.257 176.870 0.052 0.000 1.156 320 L CA 0.737 55.657 54.840 0.133 0.000 0.866 320 L CB -0.287 41.904 42.059 0.219 0.000 0.980 320 L HN 0.186 nan 8.230 nan 0.000 0.448 321 R N -1.140 119.386 120.500 0.043 0.000 2.257 321 R HA 0.072 4.412 4.340 0.000 0.000 0.195 321 R C 2.024 178.332 176.300 0.013 0.000 0.921 321 R CA 0.536 56.656 56.100 0.032 0.000 1.069 321 R CB 0.367 30.696 30.300 0.048 0.000 1.115 321 R HN 0.122 nan 8.270 nan 0.000 0.571 322 S N 0.210 115.914 115.700 0.007 0.000 2.387 322 S HA -0.079 4.391 4.470 0.000 0.000 0.226 322 S C 1.689 176.259 174.600 -0.049 0.000 1.026 322 S CA 1.851 60.053 58.200 0.003 0.000 0.972 322 S CB 0.081 63.317 63.200 0.061 0.000 0.814 322 S HN 0.602 nan 8.310 nan 0.000 0.477 323 T N -1.293 113.176 114.554 -0.143 0.000 3.057 323 T HA 0.195 4.545 4.350 0.000 0.000 0.254 323 T C 0.662 175.318 174.700 -0.073 0.000 1.094 323 T CA -0.088 61.917 62.100 -0.159 0.000 1.088 323 T CB -0.037 68.617 68.868 -0.357 0.000 0.934 323 T HN 0.065 nan 8.240 nan 0.000 0.497 324 R N 0.598 121.072 120.500 -0.043 0.000 3.758 324 R HA -0.105 4.235 4.340 0.000 0.000 0.299 324 R C 0.466 176.765 176.300 -0.002 0.000 1.182 324 R CA 0.714 56.808 56.100 -0.011 0.000 0.809 324 R CB -2.683 27.613 30.300 -0.006 0.000 1.249 324 R HN 0.786 nan 8.270 nan 0.000 0.497 325 A N 0.537 123.354 122.820 -0.005 0.000 2.259 325 A HA 0.446 4.766 4.320 0.000 0.000 0.278 325 A C 0.379 177.988 177.584 0.043 0.000 1.107 325 A CA -0.127 51.925 52.037 0.025 0.000 0.828 325 A CB 0.596 19.623 19.000 0.046 0.000 1.111 325 A HN 0.253 nan 8.150 nan 0.000 0.498 326 Q N -0.017 119.811 119.800 0.046 0.000 2.330 326 Q HA 0.562 4.902 4.340 0.000 0.000 0.269 326 Q C -0.720 175.299 176.000 0.031 0.000 1.022 326 Q CA -0.736 55.086 55.803 0.032 0.000 0.796 326 Q CB 1.708 30.457 28.738 0.019 0.000 1.271 326 Q HN 0.956 nan 8.270 nan 0.000 0.450 327 A N 2.667 125.481 122.820 -0.010 0.000 2.388 327 A HA 0.614 4.934 4.320 0.000 0.000 0.257 327 A C -0.006 177.562 177.584 -0.027 0.000 1.095 327 A CA 0.140 52.135 52.037 -0.070 0.000 0.791 327 A CB 0.505 19.361 19.000 -0.240 0.000 1.029 327 A HN 0.846 nan 8.150 nan 0.000 0.489 328 A N 4.195 127.042 122.820 0.045 0.000 2.524 328 A HA 0.489 4.809 4.320 0.000 0.000 0.250 328 A C -2.226 175.374 177.584 0.026 0.000 1.078 328 A CA -0.908 51.159 52.037 0.051 0.000 0.761 328 A CB -0.745 18.408 19.000 0.255 0.000 1.012 328 A HN 0.622 nan 8.150 nan 0.000 0.500 329 P HA 0.036 nan 4.420 nan 0.000 0.262 329 P C 0.418 177.633 177.300 -0.142 0.000 1.182 329 P CA 0.116 63.109 63.100 -0.179 0.000 0.761 329 P CB 0.450 31.925 31.700 -0.375 0.000 0.795 330 K N 2.160 122.571 120.400 0.017 0.000 2.127 330 K HA -0.262 4.058 4.320 0.000 0.000 0.208 330 K C 1.695 178.413 176.600 0.197 0.000 1.047 330 K CA 2.141 58.504 56.287 0.126 0.000 0.927 330 K CB -0.662 31.900 32.500 0.104 0.000 0.716 330 K HN 0.721 nan 8.250 nan 0.000 0.450 331 H N -0.357 118.789 119.070 0.126 0.000 2.560 331 H HA 0.008 4.564 4.556 0.000 0.000 0.283 331 H C 1.429 176.761 175.328 0.007 0.000 1.028 331 H CA 0.772 56.865 56.048 0.074 0.000 1.221 331 H CB -0.395 29.384 29.762 0.028 0.000 1.363 331 H HN 0.115 nan 8.280 nan 0.000 0.594 332 L N -0.625 120.380 121.223 -0.363 0.000 2.395 332 L HA 0.091 4.431 4.340 0.000 0.000 0.218 332 L C -0.048 176.579 176.870 -0.405 0.000 1.130 332 L CA 0.100 54.605 54.840 -0.559 0.000 0.826 332 L CB -0.094 41.184 42.059 -1.301 0.000 0.941 332 L HN 0.173 nan 8.230 nan 0.000 0.451 333 F N -0.796 119.117 119.950 -0.063 0.000 2.405 333 F HA 0.146 4.673 4.527 -0.000 0.000 0.355 333 F C 1.244 177.049 175.800 0.010 0.000 1.121 333 F CA -0.737 57.257 58.000 -0.010 0.000 1.112 333 F CB 1.089 40.064 39.000 -0.043 0.000 1.126 333 F HN -0.285 nan 8.300 nan 0.000 0.481 334 V N -0.598 119.401 119.914 0.143 0.000 2.913 334 V HA -0.045 4.075 4.120 0.000 0.000 0.260 334 V C 0.640 176.804 176.094 0.118 0.000 1.098 334 V CA 1.030 63.397 62.300 0.112 0.000 1.121 334 V CB -0.343 31.523 31.823 0.071 0.000 0.714 334 V HN 0.595 nan 8.190 nan 0.000 0.487 335 S N 0.205 115.978 115.700 0.122 0.000 2.659 335 S HA 0.575 5.045 4.470 0.000 0.000 0.312 335 S C -0.152 174.500 174.600 0.086 0.000 1.114 335 S CA -0.555 57.712 58.200 0.112 0.000 1.063 335 S CB 1.378 64.633 63.200 0.092 0.000 0.996 335 S HN 0.618 nan 8.310 nan 0.000 0.478 336 Q N 2.383 122.218 119.800 0.059 0.000 2.023 336 Q HA 0.274 4.614 4.340 0.000 0.000 0.221 336 Q C -0.062 176.024 176.000 0.143 0.000 0.806 336 Q CA -0.291 55.529 55.803 0.028 0.000 1.052 336 Q CB 0.823 29.412 28.738 -0.249 0.000 1.229 336 Q HN 0.734 nan 8.270 nan 0.000 0.440 337 S N 0.220 116.078 115.700 0.263 0.000 3.533 337 S HA -0.227 4.243 4.470 0.000 0.000 0.347 337 S C 0.345 175.071 174.600 0.210 0.000 1.101 337 S CA 1.069 59.419 58.200 0.248 0.000 1.009 337 S CB -1.508 61.849 63.200 0.261 0.000 0.916 337 S HN 0.650 nan 8.310 nan 0.000 0.496 338 H N -0.075 119.099 119.070 0.174 0.000 2.551 338 H HA 0.203 4.759 4.556 0.000 0.000 0.271 338 H C 1.355 176.749 175.328 0.110 0.000 0.984 338 H CA 0.420 56.543 56.048 0.124 0.000 1.164 338 H CB 0.486 30.320 29.762 0.120 0.000 1.437 338 H HN 0.574 nan 8.280 nan 0.000 0.550 339 S N 1.092 116.933 115.700 0.235 0.000 2.747 339 S HA 0.359 4.829 4.470 0.000 0.000 0.300 339 S C -2.612 172.080 174.600 0.153 0.000 1.121 339 S CA -1.680 56.625 58.200 0.175 0.000 0.995 339 S CB 1.805 65.102 63.200 0.161 0.000 1.113 339 S HN -0.060 nan 8.310 nan 0.000 0.547 340 P HA 0.342 nan 4.420 nan 0.000 0.271 340 P C -2.624 174.760 177.300 0.141 0.000 1.226 340 P CA -0.866 62.309 63.100 0.124 0.000 0.765 340 P CB -0.572 31.194 31.700 0.111 0.000 0.835 341 P HA 0.232 nan 4.420 nan 0.000 0.274 341 P C -2.441 174.966 177.300 0.178 0.000 1.260 341 P CA -1.405 61.795 63.100 0.167 0.000 0.793 341 P CB -1.186 30.605 31.700 0.151 0.000 1.048 342 P HA 0.160 nan 4.420 nan 0.000 0.276 342 P C -0.584 176.861 177.300 0.242 0.000 1.230 342 P CA 0.173 63.409 63.100 0.227 0.000 0.776 342 P CB 0.278 32.135 31.700 0.261 0.000 0.888 343 L N 2.817 124.194 121.223 0.256 0.000 2.361 343 L HA 0.330 4.670 4.340 0.000 0.000 0.278 343 L C 1.606 178.536 176.870 0.100 0.000 1.113 343 L CA 0.583 55.574 54.840 0.251 0.000 0.849 343 L CB -0.180 42.078 42.059 0.331 0.000 1.155 343 L HN 0.810 nan 8.230 nan 0.000 0.452 344 G N 3.073 111.836 108.800 -0.062 0.000 2.234 344 G HA2 -0.292 3.668 3.960 0.000 0.000 0.235 344 G HA3 -0.292 3.668 3.960 0.000 0.000 0.235 344 G C 0.045 174.520 174.900 -0.709 0.000 0.997 344 G CA -0.469 44.275 45.100 -0.593 0.000 0.623 344 G HN 0.433 nan 8.290 nan 0.000 0.514 345 F N 3.004 122.716 119.950 -0.396 0.000 2.309 345 F HA 0.526 5.053 4.527 -0.000 0.000 0.366 345 F C 0.704 176.356 175.800 -0.247 0.000 1.104 345 F CA -0.482 57.234 58.000 -0.474 0.000 1.179 345 F CB 1.030 39.548 39.000 -0.803 0.000 1.437 345 F HN -0.034 nan 8.300 nan 0.000 0.528 346 Q N 1.734 121.473 119.800 -0.102 0.000 2.222 346 Q HA 0.375 4.715 4.340 0.000 0.000 0.252 346 Q C -0.133 175.851 176.000 -0.026 0.000 0.926 346 Q CA -0.866 54.916 55.803 -0.035 0.000 0.899 346 Q CB 2.914 31.623 28.738 -0.048 0.000 1.250 346 Q HN 0.257 nan 8.270 nan 0.000 0.441 347 V N 1.351 121.269 119.914 0.007 0.000 2.694 347 V HA 0.152 4.272 4.120 0.000 0.000 0.306 347 V C 1.401 177.492 176.094 -0.005 0.000 1.054 347 V CA 1.922 64.228 62.300 0.010 0.000 1.161 347 V CB 0.270 32.101 31.823 0.014 0.000 0.916 347 V HN 1.140 nan 8.190 nan 0.000 0.490 348 G N 3.887 112.689 108.800 0.003 0.000 2.258 348 G HA2 -0.232 3.728 3.960 0.000 0.000 0.233 348 G HA3 -0.232 3.728 3.960 0.000 0.000 0.233 348 G C 0.249 175.155 174.900 0.009 0.000 1.006 348 G CA 0.087 45.191 45.100 0.008 0.000 0.620 348 G HN 0.536 nan 8.290 nan 0.000 0.511 349 M N 1.286 120.872 119.600 -0.023 0.000 2.245 349 M HA 0.331 4.811 4.480 0.000 0.000 0.344 349 M C 0.627 176.928 176.300 0.001 0.000 1.170 349 M CA 0.680 55.951 55.300 -0.048 0.000 1.135 349 M CB 0.603 33.117 32.600 -0.143 0.000 1.574 349 M HN 0.126 nan 8.290 nan 0.000 0.452 350 K N 3.419 123.839 120.400 0.032 0.000 2.123 350 K HA 0.838 5.158 4.320 0.000 0.000 0.248 350 K C -0.755 175.866 176.600 0.035 0.000 0.969 350 K CA -0.698 55.677 56.287 0.145 0.000 0.882 350 K CB 1.646 34.380 32.500 0.390 0.000 1.080 350 K HN 0.607 nan 8.250 nan 0.000 0.441 351 L N -2.435 118.880 121.223 0.153 0.000 2.656 351 L HA 0.573 4.913 4.340 0.000 0.000 0.252 351 L C -1.293 175.740 176.870 0.273 0.000 1.129 351 L CA -1.224 53.678 54.840 0.103 0.000 0.962 351 L CB 1.524 43.714 42.059 0.218 0.000 1.565 351 L HN 0.420 nan 8.230 nan 0.000 0.389 352 E N 0.319 120.646 120.200 0.212 0.000 2.176 352 E HA 0.746 5.096 4.350 0.000 0.000 0.267 352 E C -1.122 175.586 176.600 0.180 0.000 0.893 352 E CA -0.817 55.758 56.400 0.291 0.000 0.761 352 E CB 2.239 32.142 29.700 0.338 0.000 1.133 352 E HN 0.762 nan 8.360 nan 0.000 0.409 353 A N 2.474 125.414 122.820 0.199 0.000 2.401 353 A HA 0.551 4.871 4.320 0.000 0.000 0.310 353 A C -0.726 177.082 177.584 0.373 0.000 1.075 353 A CA -0.658 51.504 52.037 0.209 0.000 0.746 353 A CB 1.421 20.427 19.000 0.012 0.000 1.277 353 A HN 0.411 nan 8.150 nan 0.000 0.425 354 V N 2.301 122.442 119.914 0.378 0.000 2.488 354 V HA 0.130 4.250 4.120 0.000 0.000 0.277 354 V C 0.060 176.403 176.094 0.416 0.000 1.046 354 V CA -0.222 62.282 62.300 0.341 0.000 0.986 354 V CB 1.263 33.263 31.823 0.295 0.000 0.989 354 V HN 0.892 nan 8.190 nan 0.000 0.475 355 D N 4.485 124.964 120.400 0.133 0.000 2.348 355 D HA 0.079 4.719 4.640 0.000 0.000 0.259 355 D C 1.286 177.532 176.300 -0.090 0.000 1.296 355 D CA 0.077 53.978 54.000 -0.166 0.000 0.931 355 D CB 0.502 40.939 40.800 -0.606 0.000 1.067 355 D HN 0.399 nan 8.370 nan 0.000 0.503 356 R N 2.851 123.288 120.500 -0.105 0.000 2.293 356 R HA -0.025 4.315 4.340 0.000 0.000 0.219 356 R C 1.755 177.963 176.300 -0.153 0.000 1.091 356 R CA 1.021 56.971 56.100 -0.250 0.000 1.004 356 R CB 0.145 30.098 30.300 -0.578 0.000 0.865 356 R HN 0.534 nan 8.270 nan 0.000 0.469 357 M N -0.626 118.905 119.600 -0.116 0.000 2.510 357 M HA 0.037 4.517 4.480 0.000 0.000 0.256 357 M C -0.118 176.123 176.300 -0.099 0.000 1.132 357 M CA 0.692 55.946 55.300 -0.076 0.000 1.105 357 M CB 0.632 33.237 32.600 0.008 0.000 1.375 357 M HN -0.034 nan 8.290 nan 0.000 0.477 358 N N 0.119 118.728 118.700 -0.151 0.000 2.725 358 N HA 0.204 4.944 4.740 0.000 0.000 0.248 358 N C -2.403 173.043 175.510 -0.106 0.000 1.402 358 N CA -0.823 52.143 53.050 -0.140 0.000 0.766 358 N CB 1.145 39.508 38.487 -0.205 0.000 1.223 358 N HN -0.130 nan 8.380 nan 0.000 0.515 359 P HA -0.142 nan 4.420 nan 0.000 0.218 359 P C 1.280 178.586 177.300 0.009 0.000 1.146 359 P CA 1.363 64.458 63.100 -0.008 0.000 0.813 359 P CB 0.284 31.977 31.700 -0.013 0.000 0.778 360 S N -1.394 114.297 115.700 -0.015 0.000 2.481 360 S HA -0.008 4.462 4.470 0.000 0.000 0.231 360 S C 0.883 175.487 174.600 0.006 0.000 0.996 360 S CA 0.417 58.618 58.200 0.002 0.000 0.942 360 S CB -0.816 62.376 63.200 -0.013 0.000 0.768 360 S HN 0.105 nan 8.310 nan 0.000 0.520 361 L N 3.025 124.229 121.223 -0.032 0.000 2.295 361 L HA 0.352 4.692 4.340 0.000 0.000 0.288 361 L C -0.853 176.029 176.870 0.020 0.000 1.079 361 L CA -0.526 54.286 54.840 -0.047 0.000 0.830 361 L CB 0.960 42.921 42.059 -0.165 0.000 1.200 361 L HN 0.042 nan 8.230 nan 0.000 0.438 362 V N 3.270 123.239 119.914 0.091 0.000 2.348 362 V HA 0.261 4.381 4.120 0.000 0.000 0.270 362 V C 0.216 176.403 176.094 0.156 0.000 1.037 362 V CA -0.415 61.991 62.300 0.177 0.000 0.872 362 V CB 0.977 32.953 31.823 0.255 0.000 1.002 362 V HN 0.842 nan 8.190 nan 0.000 0.464 363 C N 3.888 123.313 119.300 0.209 0.000 2.505 363 C HA 0.660 5.120 4.460 0.000 0.000 0.358 363 C C 0.358 175.452 174.990 0.175 0.000 1.226 363 C CA -1.132 57.975 59.018 0.150 0.000 1.900 363 C CB 1.471 29.322 27.740 0.185 0.000 2.306 363 C HN 0.537 nan 8.230 nan 0.000 0.512 364 V N 2.065 121.977 119.914 -0.002 0.000 2.485 364 V HA 0.467 4.587 4.120 0.000 0.000 0.287 364 V C 0.642 176.817 176.094 0.134 0.000 1.022 364 V CA 0.604 62.913 62.300 0.015 0.000 1.067 364 V CB -0.241 31.291 31.823 -0.486 0.000 0.967 364 V HN 1.113 nan 8.190 nan 0.000 0.479 365 A N 4.562 127.510 122.820 0.214 0.000 2.435 365 A HA 0.943 5.263 4.320 0.000 0.000 0.296 365 A C -0.341 177.332 177.584 0.148 0.000 1.147 365 A CA -0.632 51.417 52.037 0.020 0.000 0.775 365 A CB 1.991 20.824 19.000 -0.277 0.000 1.340 365 A HN 0.713 nan 8.150 nan 0.000 0.427 366 S N -0.595 115.154 115.700 0.081 0.000 2.548 366 S HA 0.553 5.023 4.470 0.000 0.000 0.286 366 S C -0.719 173.919 174.600 0.063 0.000 1.098 366 S CA -0.599 57.679 58.200 0.130 0.000 0.930 366 S CB 1.676 64.993 63.200 0.194 0.000 1.070 366 S HN 0.691 nan 8.310 nan 0.000 0.480 367 V N 3.035 122.979 119.914 0.049 0.000 2.470 367 V HA 0.228 4.348 4.120 0.000 0.000 0.276 367 V C 1.301 177.408 176.094 0.023 0.000 1.040 367 V CA 0.277 62.599 62.300 0.038 0.000 1.008 367 V CB 0.389 32.223 31.823 0.018 0.000 0.990 367 V HN 1.187 nan 8.190 nan 0.000 0.477 368 T N -0.373 114.173 114.554 -0.014 0.000 2.955 368 T HA 0.230 4.580 4.350 0.000 0.000 0.251 368 T C 0.179 174.877 174.700 -0.004 0.000 1.002 368 T CA -0.086 61.997 62.100 -0.028 0.000 0.970 368 T CB 0.510 69.326 68.868 -0.085 0.000 1.091 368 T HN 0.530 nan 8.240 nan 0.000 0.495 369 D N 0.149 120.528 120.400 -0.035 0.000 2.756 369 D HA 0.593 5.233 4.640 0.000 0.000 0.226 369 D C -1.713 174.696 176.300 0.183 0.000 1.186 369 D CA -0.549 53.511 54.000 0.099 0.000 0.845 369 D CB 2.803 43.659 40.800 0.094 0.000 1.610 369 D HN -0.007 nan 8.370 nan 0.000 0.465 370 V N 2.353 122.496 119.914 0.382 0.000 2.488 370 V HA 0.423 4.543 4.120 0.000 0.000 0.293 370 V C -0.673 175.726 176.094 0.508 0.000 1.027 370 V CA -0.689 61.858 62.300 0.411 0.000 0.862 370 V CB 1.804 33.784 31.823 0.261 0.000 1.008 370 V HN 0.404 nan 8.190 nan 0.000 0.428 371 V N 4.277 124.539 119.914 0.580 0.000 2.380 371 V HA 0.496 4.616 4.120 0.000 0.000 0.286 371 V C 0.351 176.631 176.094 0.309 0.000 1.015 371 V CA -0.330 62.237 62.300 0.446 0.000 0.834 371 V CB 0.928 32.979 31.823 0.379 0.000 1.009 371 V HN 0.986 nan 8.190 nan 0.000 0.428 372 D N 3.375 123.933 120.400 0.265 0.000 4.134 372 D HA -0.270 4.370 4.640 0.000 0.000 0.141 372 D C 1.604 178.025 176.300 0.202 0.000 0.779 372 D CA 2.289 56.414 54.000 0.208 0.000 1.126 372 D CB -0.774 40.130 40.800 0.173 0.000 0.523 372 D HN 0.793 nan 8.370 nan 0.000 0.513 373 S N 0.872 116.676 115.700 0.173 0.000 2.556 373 S HA 0.242 4.712 4.470 0.000 0.000 0.216 373 S C 0.806 175.505 174.600 0.164 0.000 0.970 373 S CA 0.080 58.376 58.200 0.158 0.000 0.912 373 S CB 0.617 63.890 63.200 0.122 0.000 0.790 373 S HN 0.286 nan 8.310 nan 0.000 0.504 374 R N 0.734 121.356 120.500 0.204 0.000 2.711 374 R HA 0.664 5.004 4.340 0.000 0.000 0.284 374 R C -0.986 175.535 176.300 0.368 0.000 0.968 374 R CA -0.858 55.358 56.100 0.193 0.000 0.924 374 R CB 1.270 31.703 30.300 0.222 0.000 1.162 374 R HN 0.424 nan 8.270 nan 0.000 0.465 375 F N -0.065 119.967 119.950 0.135 0.000 2.594 375 F HA 0.673 5.200 4.527 -0.000 0.000 0.335 375 F C -0.964 174.673 175.800 -0.273 0.000 1.058 375 F CA -1.665 56.328 58.000 -0.011 0.000 0.981 375 F CB 0.831 39.753 39.000 -0.130 0.000 1.289 375 F HN 0.203 nan 8.300 nan 0.000 0.490 376 L N 2.608 123.570 121.223 -0.436 0.000 2.298 376 L HA 0.627 4.967 4.340 0.000 0.000 0.284 376 L C -1.231 175.404 176.870 -0.391 0.000 1.013 376 L CA -0.757 53.555 54.840 -0.880 0.000 0.824 376 L CB 1.400 42.614 42.059 -1.408 0.000 1.221 376 L HN 0.593 nan 8.230 nan 0.000 0.418 377 V N 5.419 125.050 119.914 -0.472 0.000 2.408 377 V HA 0.258 4.378 4.120 0.000 0.000 0.267 377 V C -0.414 175.366 176.094 -0.524 0.000 1.047 377 V CA -0.403 61.617 62.300 -0.466 0.000 0.937 377 V CB 0.578 31.955 31.823 -0.745 0.000 0.999 377 V HN 0.852 nan 8.190 nan 0.000 0.472 378 H N 4.839 123.652 119.070 -0.428 0.000 2.472 378 H HA 0.552 5.108 4.556 0.000 0.000 0.338 378 H C -1.102 174.030 175.328 -0.328 0.000 1.133 378 H CA -0.981 54.901 56.048 -0.275 0.000 1.216 378 H CB 1.144 30.859 29.762 -0.078 0.000 1.497 378 H HN 0.450 nan 8.280 nan 0.000 0.500 379 F N 3.272 122.874 119.950 -0.580 0.000 2.371 379 F HA 0.174 4.701 4.527 0.000 0.000 0.363 379 F C 0.143 175.742 175.800 -0.335 0.000 1.122 379 F CA -0.804 56.999 58.000 -0.328 0.000 1.129 379 F CB 0.342 39.199 39.000 -0.238 0.000 1.173 379 F HN 0.558 nan 8.300 nan 0.000 0.489 380 D N 3.157 123.587 120.400 0.051 0.000 2.525 380 D HA -0.009 4.631 4.640 0.000 0.000 0.235 380 D C 0.697 177.112 176.300 0.191 0.000 1.137 380 D CA 0.934 55.040 54.000 0.176 0.000 0.868 380 D CB 0.195 41.146 40.800 0.252 0.000 1.180 380 D HN 0.525 nan 8.370 nan 0.000 0.465 381 N N -0.665 118.154 118.700 0.197 0.000 2.955 381 N HA -0.213 4.527 4.740 0.000 0.000 0.230 381 N C -0.775 174.702 175.510 -0.056 0.000 0.891 381 N CA 1.114 54.187 53.050 0.038 0.000 1.002 381 N CB -1.306 37.125 38.487 -0.093 0.000 1.063 381 N HN 0.515 nan 8.380 nan 0.000 0.601 382 W N 2.137 123.506 121.300 0.115 0.000 2.332 382 W HA 0.353 5.013 4.660 -0.000 0.000 0.351 382 W C 1.230 177.914 176.519 0.276 0.000 1.195 382 W CA -0.480 56.967 57.345 0.170 0.000 1.334 382 W CB 0.318 29.888 29.460 0.183 0.000 1.206 382 W HN 0.009 nan 8.180 nan 0.000 0.637 383 D N -0.145 120.573 120.400 0.530 0.000 2.249 383 D HA -0.084 4.556 4.640 0.000 0.000 0.269 383 D C 0.597 177.183 176.300 0.476 0.000 1.220 383 D CA 0.241 54.476 54.000 0.391 0.000 1.016 383 D CB -0.133 40.803 40.800 0.227 0.000 1.133 383 D HN 0.469 nan 8.370 nan 0.000 0.533 384 D N -2.656 117.939 120.400 0.325 0.000 2.424 384 D HA -0.040 4.600 4.640 0.000 0.000 0.220 384 D C 1.341 177.786 176.300 0.241 0.000 1.150 384 D CA 0.306 54.507 54.000 0.336 0.000 0.831 384 D CB -0.574 40.367 40.800 0.236 0.000 0.981 384 D HN 0.430 nan 8.370 nan 0.000 0.500 385 T N -2.077 112.542 114.554 0.108 0.000 2.995 385 T HA -0.150 4.200 4.350 0.000 0.000 0.269 385 T C 1.233 175.762 174.700 -0.284 0.000 1.091 385 T CA 0.714 62.716 62.100 -0.163 0.000 1.128 385 T CB -0.663 67.976 68.868 -0.382 0.000 0.891 385 T HN 0.150 nan 8.240 nan 0.000 0.492 386 Y N 1.081 121.431 120.300 0.084 0.000 2.462 386 Y HA 0.371 4.921 4.550 0.000 0.000 0.261 386 Y C 0.614 176.731 175.900 0.361 0.000 1.146 386 Y CA -1.401 56.720 58.100 0.036 0.000 1.283 386 Y CB -0.286 37.954 38.460 -0.367 0.000 1.090 386 Y HN 0.177 nan 8.280 nan 0.000 0.526 387 D N 0.669 121.313 120.400 0.406 0.000 2.400 387 D HA 0.123 4.763 4.640 0.000 0.000 0.238 387 D C -0.538 175.874 176.300 0.187 0.000 1.157 387 D CA 0.699 54.827 54.000 0.213 0.000 0.889 387 D CB 0.319 41.206 40.800 0.146 0.000 1.199 387 D HN 0.277 nan 8.370 nan 0.000 0.436 388 Y N -2.250 118.046 120.300 -0.007 0.000 2.558 388 Y HA 0.530 5.080 4.550 -0.000 0.000 0.333 388 Y C -1.676 174.130 175.900 -0.156 0.000 1.125 388 Y CA -1.643 56.439 58.100 -0.030 0.000 1.039 388 Y CB 0.303 38.761 38.460 -0.003 0.000 1.331 388 Y HN 0.260 nan 8.280 nan 0.000 0.456 389 W N 2.869 124.207 121.300 0.063 0.000 2.315 389 W HA 0.617 5.277 4.660 0.000 0.000 0.316 389 W C -0.093 176.343 176.519 -0.138 0.000 1.211 389 W CA 0.180 57.471 57.345 -0.090 0.000 1.201 389 W CB 1.532 30.949 29.460 -0.071 0.000 1.184 389 W HN 1.042 nan 8.180 nan 0.000 0.544 390 C N 0.792 119.958 119.300 -0.222 0.000 3.276 390 C HA 0.744 5.204 4.460 0.000 0.000 0.370 390 C C -0.889 173.660 174.990 -0.735 0.000 1.624 390 C CA -0.941 57.875 59.018 -0.338 0.000 1.179 390 C CB 1.403 29.025 27.740 -0.197 0.000 1.909 390 C HN 0.667 nan 8.230 nan 0.000 0.434 391 D N -0.724 119.399 120.400 -0.462 0.000 2.493 391 D HA 0.562 5.202 4.640 0.000 0.000 0.239 391 D C -2.403 173.848 176.300 -0.082 0.000 1.049 391 D CA -1.678 52.150 54.000 -0.287 0.000 1.008 391 D CB 0.739 41.502 40.800 -0.061 0.000 1.398 391 D HN 0.224 nan 8.370 nan 0.000 0.513 392 P HA -0.252 nan 4.420 nan 0.000 0.219 392 P C 1.470 178.852 177.300 0.137 0.000 1.158 392 P CA 2.923 66.062 63.100 0.064 0.000 0.895 392 P CB -0.075 31.726 31.700 0.168 0.000 0.792 393 S N -1.788 113.972 115.700 0.101 0.000 2.469 393 S HA -0.068 4.402 4.470 0.000 0.000 0.238 393 S C 1.190 175.815 174.600 0.042 0.000 0.998 393 S CA 0.361 58.615 58.200 0.091 0.000 0.957 393 S CB -1.290 61.961 63.200 0.085 0.000 0.764 393 S HN 0.102 nan 8.310 nan 0.000 0.514 394 S N 3.727 119.450 115.700 0.038 0.000 2.626 394 S HA 0.093 4.563 4.470 0.000 0.000 0.303 394 S C -1.080 173.476 174.600 -0.074 0.000 1.256 394 S CA -0.916 57.298 58.200 0.024 0.000 1.069 394 S CB 0.669 63.915 63.200 0.077 0.000 0.807 394 S HN 0.345 nan 8.310 nan 0.000 0.500 395 P HA -0.043 nan 4.420 nan 0.000 0.230 395 P C 0.146 177.064 177.300 -0.637 0.000 1.158 395 P CA 1.063 63.797 63.100 -0.610 0.000 0.769 395 P CB -0.092 30.889 31.700 -1.199 0.000 0.807 396 Y N 0.273 120.428 120.300 -0.241 0.000 2.462 396 Y HA 0.225 4.775 4.550 -0.000 0.000 0.261 396 Y C 1.644 177.402 175.900 -0.236 0.000 1.146 396 Y CA -0.542 57.444 58.100 -0.190 0.000 1.283 396 Y CB -0.149 38.256 38.460 -0.092 0.000 1.090 396 Y HN -0.064 nan 8.280 nan 0.000 0.526 397 I N -2.020 118.436 120.570 -0.191 0.000 2.460 397 I HA 0.558 4.728 4.170 0.000 0.000 0.298 397 I C -0.571 175.174 176.117 -0.621 0.000 0.989 397 I CA -0.699 60.524 61.300 -0.129 0.000 1.173 397 I CB 1.615 39.802 38.000 0.312 0.000 1.338 397 I HN -0.090 nan 8.210 nan 0.000 0.456 398 H N 3.435 122.345 119.070 -0.268 0.000 2.980 398 H HA 0.532 5.088 4.556 0.000 0.000 0.367 398 H C -2.744 172.103 175.328 -0.803 0.000 1.206 398 H CA -1.726 53.860 56.048 -0.771 0.000 1.126 398 H CB 2.499 31.605 29.762 -1.093 0.000 1.838 398 H HN 0.472 nan 8.280 nan 0.000 0.552 399 P HA 0.069 nan 4.420 nan 0.000 0.282 399 P C 0.087 177.215 177.300 -0.287 0.000 1.249 399 P CA -0.487 62.191 63.100 -0.703 0.000 0.806 399 P CB 1.238 32.536 31.700 -0.671 0.000 0.984 400 V N 2.287 121.959 119.914 -0.404 0.000 2.790 400 V HA 0.061 4.181 4.120 0.000 0.000 0.304 400 V C 1.867 177.743 176.094 -0.363 0.000 1.142 400 V CA 2.343 64.207 62.300 -0.728 0.000 1.282 400 V CB -0.917 30.203 31.823 -1.172 0.000 0.877 400 V HN 1.103 nan 8.190 nan 0.000 0.504 401 G N 3.945 112.641 108.800 -0.174 0.000 2.143 401 G HA2 -0.333 3.628 3.960 0.000 0.000 0.249 401 G HA3 -0.333 3.628 3.960 0.000 0.000 0.249 401 G C 0.410 175.356 174.900 0.077 0.000 0.981 401 G CA 0.693 45.813 45.100 0.035 0.000 0.665 401 G HN 1.038 nan 8.290 nan 0.000 0.528 402 W N -0.267 120.989 121.300 -0.073 0.000 2.453 402 W HA 0.149 4.809 4.660 -0.000 0.000 0.289 402 W C 2.449 178.922 176.519 -0.077 0.000 1.215 402 W CA 1.841 59.118 57.345 -0.113 0.000 1.297 402 W CB -0.366 28.985 29.460 -0.182 0.000 1.113 402 W HN 0.263 nan 8.180 nan 0.000 0.551 403 C N 0.371 119.832 119.300 0.268 0.000 2.436 403 C HA -0.234 4.226 4.460 0.000 0.000 0.277 403 C C 2.864 177.798 174.990 -0.093 0.000 1.241 403 C CA 1.867 60.939 59.018 0.090 0.000 1.721 403 C CB -1.303 26.594 27.740 0.262 0.000 2.043 403 C HN 0.530 nan 8.230 nan 0.000 0.472 404 Q N 1.359 121.163 119.800 0.007 0.000 2.124 404 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 404 Q C 2.080 178.010 176.000 -0.116 0.000 0.977 404 Q CA 2.112 57.901 55.803 -0.024 0.000 0.850 404 Q CB -0.351 28.417 28.738 0.050 0.000 0.901 404 Q HN 0.815 nan 8.270 nan 0.000 0.429 405 K N -0.891 119.404 120.400 -0.175 0.000 2.504 405 K HA -0.065 4.255 4.320 0.000 0.000 0.195 405 K C 1.431 177.816 176.600 -0.358 0.000 1.036 405 K CA 0.829 56.979 56.287 -0.228 0.000 0.984 405 K CB 0.312 32.694 32.500 -0.196 0.000 0.788 405 K HN 0.187 nan 8.250 nan 0.000 0.488 406 Q N -0.611 118.898 119.800 -0.485 0.000 2.245 406 Q HA 0.123 4.463 4.340 0.000 0.000 0.236 406 Q C 0.814 176.615 176.000 -0.332 0.000 0.842 406 Q CA 0.761 56.227 55.803 -0.561 0.000 0.945 406 Q CB 1.629 29.702 28.738 -1.108 0.000 1.122 406 Q HN 0.618 nan 8.270 nan 0.000 0.506 407 G N 1.745 110.405 108.800 -0.233 0.000 2.217 407 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 407 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 407 G C 0.147 174.985 174.900 -0.102 0.000 0.990 407 G CA 0.257 45.274 45.100 -0.138 0.000 0.627 407 G HN 0.207 nan 8.290 nan 0.000 0.522 408 K N 1.536 121.862 120.400 -0.124 0.000 2.202 408 K HA 0.538 4.858 4.320 0.000 0.000 0.264 408 K C -2.229 174.370 176.600 -0.001 0.000 1.010 408 K CA -1.469 54.793 56.287 -0.042 0.000 0.940 408 K CB 0.696 33.199 32.500 0.004 0.000 0.983 408 K HN 0.109 nan 8.250 nan 0.000 0.475 409 P HA 0.075 nan 4.420 nan 0.000 0.274 409 P C -1.319 176.006 177.300 0.041 0.000 1.231 409 P CA -0.558 62.552 63.100 0.018 0.000 0.790 409 P CB 0.517 32.218 31.700 0.002 0.000 0.951 410 L N 2.413 123.649 121.223 0.020 0.000 2.298 410 L HA 0.372 4.712 4.340 0.000 0.000 0.284 410 L C -0.404 176.390 176.870 -0.128 0.000 1.013 410 L CA 0.051 54.892 54.840 0.002 0.000 0.824 410 L CB 0.707 42.788 42.059 0.036 0.000 1.221 410 L HN 0.230 nan 8.230 nan 0.000 0.418 411 T N 7.492 121.978 114.554 -0.114 0.000 2.750 411 T HA 0.232 4.582 4.350 0.000 0.000 0.286 411 T C -2.296 172.189 174.700 -0.358 0.000 0.911 411 T CA -0.570 61.430 62.100 -0.166 0.000 1.130 411 T CB -0.049 68.770 68.868 -0.082 0.000 0.873 411 T HN 0.487 nan 8.240 nan 0.000 0.536 412 P HA 0.143 nan 4.420 nan 0.000 0.270 412 P C -2.399 174.563 177.300 -0.563 0.000 1.227 412 P CA -1.324 61.183 63.100 -0.988 0.000 0.788 412 P CB -0.426 30.823 31.700 -0.751 0.000 0.926 413 P HA -0.051 nan 4.420 nan 0.000 0.266 413 P C -0.240 176.987 177.300 -0.121 0.000 1.193 413 P CA 0.253 63.231 63.100 -0.204 0.000 0.770 413 P CB 0.071 31.707 31.700 -0.108 0.000 0.836 414 Q N 2.919 122.597 119.800 -0.203 0.000 2.308 414 Q HA -0.137 4.203 4.340 0.000 0.000 0.313 414 Q C -0.190 175.652 176.000 -0.263 0.000 1.075 414 Q CA 0.605 56.138 55.803 -0.450 0.000 0.995 414 Q CB -0.405 27.551 28.738 -1.305 0.000 1.107 414 Q HN 0.451 nan 8.270 nan 0.000 0.380 415 D N 2.531 122.823 120.400 -0.179 0.000 2.870 415 D HA -0.277 4.363 4.640 0.000 0.000 0.228 415 D C -0.946 175.332 176.300 -0.036 0.000 1.147 415 D CA 0.845 54.779 54.000 -0.109 0.000 0.757 415 D CB -1.645 39.066 40.800 -0.147 0.000 1.091 415 D HN 0.611 nan 8.370 nan 0.000 0.429 416 Y N 0.882 121.118 120.300 -0.107 0.000 2.496 416 Y HA 0.291 4.841 4.550 -0.000 0.000 0.334 416 Y C -1.856 174.035 175.900 -0.015 0.000 1.080 416 Y CA -1.594 56.480 58.100 -0.044 0.000 1.355 416 Y CB 0.710 39.129 38.460 -0.069 0.000 1.193 416 Y HN -0.176 nan 8.280 nan 0.000 0.523 417 P HA -0.064 nan 4.420 nan 0.000 0.256 417 P C -0.776 176.448 177.300 -0.128 0.000 1.173 417 P CA 0.979 63.915 63.100 -0.273 0.000 0.768 417 P CB 0.092 31.584 31.700 -0.347 0.000 0.758 418 D N 4.034 124.441 120.400 0.012 0.000 3.241 418 D HA -0.102 4.538 4.640 0.000 0.000 0.248 418 D C -1.417 175.014 176.300 0.220 0.000 1.093 418 D CA 0.071 54.126 54.000 0.091 0.000 0.940 418 D CB -0.339 40.510 40.800 0.082 0.000 0.980 418 D HN 0.269 nan 8.370 nan 0.000 0.421 419 P HA -0.093 nan 4.420 nan 0.000 0.231 419 P C 0.617 177.973 177.300 0.093 0.000 1.158 419 P CA 0.694 63.875 63.100 0.135 0.000 0.763 419 P CB 0.338 32.062 31.700 0.040 0.000 0.805 420 D N -0.895 119.561 120.400 0.093 0.000 2.354 420 D HA 0.026 4.666 4.640 0.000 0.000 0.209 420 D C 1.066 177.413 176.300 0.079 0.000 1.015 420 D CA 0.496 54.535 54.000 0.065 0.000 0.867 420 D CB -0.193 40.633 40.800 0.043 0.000 0.933 420 D HN 0.287 nan 8.370 nan 0.000 0.520 421 N N 0.066 118.839 118.700 0.122 0.000 2.282 421 N HA 0.027 4.767 4.740 0.000 0.000 0.240 421 N C -0.266 175.314 175.510 0.117 0.000 1.182 421 N CA -0.316 52.798 53.050 0.107 0.000 0.874 421 N CB 0.815 39.362 38.487 0.099 0.000 1.126 421 N HN -0.015 nan 8.380 nan 0.000 0.516 422 F N 1.892 121.805 119.950 -0.061 0.000 2.607 422 F HA 0.034 4.561 4.527 -0.000 0.000 0.374 422 F C 0.154 175.829 175.800 -0.208 0.000 1.104 422 F CA -0.047 57.782 58.000 -0.285 0.000 1.296 422 F CB 0.444 39.128 39.000 -0.526 0.000 1.085 422 F HN -0.021 nan 8.300 nan 0.000 0.584 423 C N 7.839 126.535 119.300 -1.007 0.000 2.432 423 C HA 0.233 4.693 4.460 0.000 0.000 0.334 423 C C 0.884 175.455 174.990 -0.699 0.000 1.155 423 C CA -1.171 57.505 59.018 -0.569 0.000 1.335 423 C CB -0.580 27.027 27.740 -0.222 0.000 1.964 423 C HN 1.122 nan 8.230 nan 0.000 0.444 424 W N 1.807 122.846 121.300 -0.434 0.000 2.342 424 W HA -0.107 4.554 4.660 0.001 0.000 0.297 424 W C 1.796 178.258 176.519 -0.095 0.000 1.213 424 W CA 1.581 58.809 57.345 -0.194 0.000 1.251 424 W CB 0.319 29.774 29.460 -0.009 0.000 1.136 424 W HN 0.779 nan 8.180 nan 0.000 0.526 425 E N 0.008 120.300 120.200 0.154 0.000 2.047 425 E HA -0.213 4.138 4.350 0.000 0.000 0.191 425 E C 1.901 178.535 176.600 0.057 0.000 0.987 425 E CA 1.359 57.816 56.400 0.095 0.000 0.799 425 E CB -0.476 29.257 29.700 0.055 0.000 0.752 425 E HN 0.116 nan 8.360 nan 0.000 0.449 426 K N -0.425 119.980 120.400 0.008 0.000 2.062 426 K HA -0.159 4.161 4.320 0.000 0.000 0.205 426 K C 2.137 178.765 176.600 0.047 0.000 1.051 426 K CA 0.919 57.215 56.287 0.015 0.000 0.941 426 K CB -0.174 32.328 32.500 0.004 0.000 0.719 426 K HN 0.140 nan 8.250 nan 0.000 0.440 427 Y N 1.779 121.987 120.300 -0.153 0.000 2.114 427 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 427 Y C 1.906 177.843 175.900 0.062 0.000 1.143 427 Y CA 1.522 59.559 58.100 -0.104 0.000 1.135 427 Y CB -0.376 37.811 38.460 -0.454 0.000 0.980 427 Y HN -0.019 nan 8.280 nan 0.000 0.499 428 L N 0.246 121.560 121.223 0.151 0.000 2.043 428 L HA -0.274 4.066 4.340 0.000 0.000 0.212 428 L C 2.604 179.471 176.870 -0.006 0.000 1.075 428 L CA 2.157 57.056 54.840 0.098 0.000 0.752 428 L CB -0.602 41.567 42.059 0.183 0.000 0.891 428 L HN 0.368 nan 8.230 nan 0.000 0.432 429 E N 0.524 120.730 120.200 0.010 0.000 2.107 429 E HA -0.243 4.107 4.350 0.000 0.000 0.191 429 E C 1.922 178.508 176.600 -0.025 0.000 0.982 429 E CA 1.294 57.692 56.400 -0.003 0.000 0.809 429 E CB 0.098 29.804 29.700 0.011 0.000 0.756 429 E HN 0.680 nan 8.360 nan 0.000 0.459 430 E N -0.103 120.076 120.200 -0.034 0.000 2.435 430 E HA -0.074 4.276 4.350 0.000 0.000 0.195 430 E C 1.550 178.102 176.600 -0.079 0.000 1.029 430 E CA 1.286 57.667 56.400 -0.032 0.000 0.865 430 E CB -0.004 29.706 29.700 0.017 0.000 0.833 430 E HN 0.204 nan 8.360 nan 0.000 0.510 431 T N -3.282 111.173 114.554 -0.166 0.000 3.086 431 T HA 0.329 4.679 4.350 0.000 0.000 0.250 431 T C 1.525 176.167 174.700 -0.097 0.000 1.074 431 T CA 0.166 62.156 62.100 -0.183 0.000 0.988 431 T CB 0.451 69.087 68.868 -0.386 0.000 0.988 431 T HN 0.352 nan 8.240 nan 0.000 0.530 432 G N 1.237 109.996 108.800 -0.068 0.000 2.179 432 G HA2 -0.013 3.947 3.960 0.000 0.000 0.257 432 G HA3 -0.013 3.947 3.960 0.000 0.000 0.257 432 G C 0.218 175.100 174.900 -0.031 0.000 1.010 432 G CA 0.034 45.111 45.100 -0.038 0.000 0.736 432 G HN 1.186 nan 8.290 nan 0.000 0.513 433 A N -0.796 122.003 122.820 -0.035 0.000 2.281 433 A HA 0.931 5.251 4.320 0.000 0.000 0.329 433 A C 0.443 178.025 177.584 -0.004 0.000 1.122 433 A CA 0.421 52.451 52.037 -0.013 0.000 0.850 433 A CB 1.395 20.398 19.000 0.005 0.000 1.207 433 A HN 0.913 nan 8.150 nan 0.000 0.495 434 S N -0.663 115.028 115.700 -0.016 0.000 2.621 434 S HA 0.720 5.190 4.470 0.000 0.000 0.302 434 S C -0.105 174.454 174.600 -0.069 0.000 1.093 434 S CA -0.122 58.055 58.200 -0.039 0.000 1.017 434 S CB 1.729 64.898 63.200 -0.052 0.000 1.077 434 S HN 1.293 nan 8.310 nan 0.000 0.517 435 A N 1.585 124.336 122.820 -0.115 0.000 2.274 435 A HA 0.605 4.925 4.320 0.000 0.000 0.309 435 A C -0.111 177.338 177.584 -0.225 0.000 1.226 435 A CA -0.591 51.334 52.037 -0.187 0.000 0.853 435 A CB 0.145 18.985 19.000 -0.267 0.000 1.146 435 A HN 0.652 nan 8.150 nan 0.000 0.518 436 V N 4.799 124.548 119.914 -0.275 0.000 2.625 436 V HA 0.009 4.129 4.120 0.000 0.000 0.305 436 V C -1.882 173.972 176.094 -0.400 0.000 1.055 436 V CA -0.193 61.805 62.300 -0.504 0.000 1.209 436 V CB -0.071 31.278 31.823 -0.789 0.000 0.877 436 V HN 0.773 nan 8.190 nan 0.000 0.489 437 P HA 0.117 nan 4.420 nan 0.000 0.268 437 P C 0.991 178.025 177.300 -0.443 0.000 1.205 437 P CA 0.050 62.807 63.100 -0.572 0.000 0.771 437 P CB 0.407 31.492 31.700 -1.025 0.000 0.858 438 T N 0.992 115.483 114.554 -0.105 0.000 2.977 438 T HA -0.122 4.228 4.350 0.000 0.000 0.271 438 T C 1.222 176.033 174.700 0.185 0.000 1.105 438 T CA 0.914 63.083 62.100 0.116 0.000 1.116 438 T CB -0.471 68.435 68.868 0.063 0.000 0.878 438 T HN 0.651 nan 8.240 nan 0.000 0.509 439 W N 1.157 122.528 121.300 0.119 0.000 2.800 439 W HA 0.410 5.070 4.660 0.000 0.000 0.249 439 W C 1.843 178.397 176.519 0.059 0.000 1.294 439 W CA 0.207 57.602 57.345 0.083 0.000 1.402 439 W CB -0.570 28.910 29.460 0.034 0.000 1.126 439 W HN 0.229 nan 8.180 nan 0.000 0.652 440 A N 1.418 123.868 122.820 -0.617 0.000 1.929 440 A HA 0.043 4.363 4.320 0.000 0.000 0.216 440 A C 0.563 178.026 177.584 -0.201 0.000 1.176 440 A CA 0.295 51.899 52.037 -0.722 0.000 0.628 440 A CB -1.210 16.867 19.000 -1.538 0.000 0.816 440 A HN 0.164 nan 8.150 nan 0.000 0.444 441 F N 1.554 121.481 119.950 -0.039 0.000 2.504 441 F HA 0.282 4.809 4.527 0.000 0.000 0.369 441 F C 0.744 176.630 175.800 0.143 0.000 1.082 441 F CA 0.138 58.213 58.000 0.125 0.000 1.216 441 F CB 0.635 39.671 39.000 0.060 0.000 1.108 441 F HN -0.040 nan 8.300 nan 0.000 0.554 442 K N 2.420 122.996 120.400 0.292 0.000 2.295 442 K HA 0.621 4.941 4.320 0.000 0.000 0.239 442 K C -0.924 175.782 176.600 0.176 0.000 0.991 442 K CA -0.952 55.466 56.287 0.218 0.000 0.845 442 K CB 2.258 34.870 32.500 0.188 0.000 1.197 442 K HN 0.253 nan 8.250 nan 0.000 0.441 443 V N 1.747 121.750 119.914 0.150 0.000 2.432 443 V HA 0.316 4.436 4.120 0.000 0.000 0.275 443 V C 0.514 176.679 176.094 0.118 0.000 1.043 443 V CA -0.724 61.652 62.300 0.127 0.000 0.925 443 V CB 0.906 32.804 31.823 0.125 0.000 0.985 443 V HN 0.565 nan 8.190 nan 0.000 0.466 444 R N 6.033 126.599 120.500 0.110 0.000 2.198 444 R HA 0.397 4.737 4.340 0.000 0.000 0.339 444 R C -2.601 173.838 176.300 0.231 0.000 1.020 444 R CA -1.737 54.446 56.100 0.139 0.000 0.864 444 R CB 1.132 31.477 30.300 0.075 0.000 1.105 444 R HN 0.469 nan 8.270 nan 0.000 0.463 445 P HA 0.093 nan 4.420 nan 0.000 0.265 445 P C -2.467 174.883 177.300 0.084 0.000 1.193 445 P CA -0.895 62.272 63.100 0.111 0.000 0.765 445 P CB 0.231 31.980 31.700 0.081 0.000 0.823 446 P HA 0.002 nan 4.420 nan 0.000 0.267 446 P C -0.125 177.094 177.300 -0.136 0.000 1.200 446 P CA 0.185 63.112 63.100 -0.287 0.000 0.772 446 P CB 0.052 31.526 31.700 -0.378 0.000 0.855 447 H N -1.214 117.880 119.070 0.040 0.000 2.801 447 H HA 0.253 4.809 4.556 -0.000 0.000 0.377 447 H C 0.252 175.616 175.328 0.061 0.000 1.304 447 H CA -0.273 55.843 56.048 0.113 0.000 1.451 447 H CB -0.205 29.738 29.762 0.302 0.000 1.474 447 H HN 0.160 nan 8.280 nan 0.000 0.620 448 S N -0.042 115.803 115.700 0.242 0.000 2.575 448 S HA 0.174 4.644 4.470 0.000 0.000 0.237 448 S C -0.520 174.118 174.600 0.065 0.000 0.975 448 S CA -0.551 57.702 58.200 0.087 0.000 0.960 448 S CB -0.495 62.677 63.200 -0.047 0.000 0.822 448 S HN 0.390 nan 8.310 nan 0.000 0.472 449 F N 2.335 122.404 119.950 0.199 0.000 2.578 449 F HA 0.212 4.739 4.527 0.000 0.000 0.376 449 F C 0.502 176.329 175.800 0.046 0.000 1.085 449 F CA 0.009 57.979 58.000 -0.049 0.000 1.260 449 F CB 0.274 39.026 39.000 -0.413 0.000 1.095 449 F HN 0.042 nan 8.300 nan 0.000 0.573 450 L N 3.731 125.039 121.223 0.141 0.000 2.334 450 L HA 0.516 4.856 4.340 0.000 0.000 0.270 450 L C -0.371 176.556 176.870 0.096 0.000 1.018 450 L CA -1.384 53.519 54.840 0.104 0.000 0.811 450 L CB 1.533 43.621 42.059 0.050 0.000 1.271 450 L HN 0.192 nan 8.230 nan 0.000 0.443 451 V N 2.010 121.965 119.914 0.068 0.000 2.843 451 V HA 0.050 4.170 4.120 0.000 0.000 0.305 451 V C 0.630 176.754 176.094 0.049 0.000 1.065 451 V CA 0.283 62.608 62.300 0.043 0.000 1.116 451 V CB 0.785 32.621 31.823 0.023 0.000 0.968 451 V HN 1.010 nan 8.190 nan 0.000 0.487 452 N N 0.114 118.846 118.700 0.053 0.000 2.921 452 N HA -0.189 4.551 4.740 0.000 0.000 0.205 452 N C 0.164 175.738 175.510 0.107 0.000 0.945 452 N CA 1.342 54.438 53.050 0.077 0.000 1.048 452 N CB -1.109 37.413 38.487 0.059 0.000 0.981 452 N HN 0.690 nan 8.380 nan 0.000 0.590 453 M N 1.385 121.047 119.600 0.102 0.000 2.246 453 M HA -0.010 4.470 4.480 0.000 0.000 0.327 453 M C 0.507 176.913 176.300 0.175 0.000 1.090 453 M CA 1.203 56.578 55.300 0.125 0.000 1.087 453 M CB 0.367 33.040 32.600 0.121 0.000 1.587 453 M HN -0.065 nan 8.290 nan 0.000 0.444 454 K N 3.053 123.576 120.400 0.206 0.000 2.207 454 K HA 0.730 5.050 4.320 0.000 0.000 0.255 454 K C -1.191 175.554 176.600 0.243 0.000 0.941 454 K CA -0.819 55.650 56.287 0.304 0.000 0.825 454 K CB 1.515 34.320 32.500 0.508 0.000 1.119 454 K HN 0.346 nan 8.250 nan 0.000 0.430 455 L N -1.453 119.971 121.223 0.335 0.000 2.461 455 L HA 0.581 4.921 4.340 0.000 0.000 0.242 455 L C -0.967 176.153 176.870 0.417 0.000 1.143 455 L CA -0.994 54.023 54.840 0.294 0.000 0.984 455 L CB 0.320 42.612 42.059 0.388 0.000 1.573 455 L HN 0.494 nan 8.230 nan 0.000 0.404 456 E N -0.199 120.191 120.200 0.316 0.000 2.210 456 E HA 0.824 5.174 4.350 0.000 0.000 0.266 456 E C -1.260 175.465 176.600 0.209 0.000 0.883 456 E CA -0.920 55.675 56.400 0.324 0.000 0.761 456 E CB 2.255 32.170 29.700 0.359 0.000 1.156 456 E HN 0.870 nan 8.360 nan 0.000 0.412 457 A N 2.276 125.238 122.820 0.236 0.000 2.427 457 A HA 0.434 4.754 4.320 0.000 0.000 0.298 457 A C -0.546 177.163 177.584 0.209 0.000 1.036 457 A CA -0.696 51.471 52.037 0.218 0.000 0.701 457 A CB 1.191 20.366 19.000 0.292 0.000 1.250 457 A HN 0.398 nan 8.150 nan 0.000 0.412 458 V N 2.539 122.500 119.914 0.078 0.000 2.694 458 V HA -0.003 4.117 4.120 0.000 0.000 0.306 458 V C 0.617 176.699 176.094 -0.020 0.000 1.054 458 V CA 0.306 62.587 62.300 -0.032 0.000 1.161 458 V CB 0.637 32.422 31.823 -0.063 0.000 0.916 458 V HN 0.907 nan 8.190 nan 0.000 0.490 459 D N 3.720 123.999 120.400 -0.202 0.000 2.390 459 D HA 0.125 4.765 4.640 0.000 0.000 0.249 459 D C 1.029 177.191 176.300 -0.230 0.000 1.144 459 D CA -0.016 53.805 54.000 -0.298 0.000 0.880 459 D CB 0.900 41.371 40.800 -0.548 0.000 1.182 459 D HN 0.422 nan 8.370 nan 0.000 0.451 460 R N 2.171 122.539 120.500 -0.220 0.000 2.100 460 R HA 0.067 4.407 4.340 0.000 0.000 0.220 460 R C 1.676 177.859 176.300 -0.194 0.000 1.091 460 R CA 0.720 56.660 56.100 -0.266 0.000 0.986 460 R CB 0.256 30.314 30.300 -0.403 0.000 0.888 460 R HN 0.402 nan 8.270 nan 0.000 0.444 461 R N 0.207 120.582 120.500 -0.208 0.000 2.323 461 R HA 0.083 4.423 4.340 0.000 0.000 0.198 461 R C 0.068 176.263 176.300 -0.175 0.000 0.988 461 R CA 0.290 56.279 56.100 -0.185 0.000 1.041 461 R CB -0.094 30.060 30.300 -0.245 0.000 0.926 461 R HN 0.001 nan 8.270 nan 0.000 0.476 462 N N -0.337 118.250 118.700 -0.189 0.000 3.570 462 N HA 0.067 4.807 4.740 0.000 0.000 0.193 462 N C -2.621 172.774 175.510 -0.192 0.000 1.465 462 N CA -1.111 51.843 53.050 -0.160 0.000 0.791 462 N CB 1.275 39.645 38.487 -0.195 0.000 1.677 462 N HN -0.250 nan 8.380 nan 0.000 0.678 463 P HA -0.032 nan 4.420 nan 0.000 0.223 463 P C 1.032 178.034 177.300 -0.498 0.000 1.144 463 P CA 1.009 64.016 63.100 -0.154 0.000 0.783 463 P CB 0.348 32.113 31.700 0.109 0.000 0.771 464 A N -1.267 121.182 122.820 -0.617 0.000 2.014 464 A HA -0.019 4.301 4.320 0.000 0.000 0.218 464 A C 1.147 178.362 177.584 -0.614 0.000 1.163 464 A CA 0.761 52.152 52.037 -1.078 0.000 0.652 464 A CB -0.867 17.819 19.000 -0.523 0.000 0.808 464 A HN 0.135 nan 8.150 nan 0.000 0.449 465 L N -0.182 120.812 121.223 -0.380 0.000 2.399 465 L HA 0.513 4.853 4.340 0.000 0.000 0.265 465 L C -0.440 176.301 176.870 -0.215 0.000 1.089 465 L CA -0.364 54.320 54.840 -0.260 0.000 0.802 465 L CB 1.230 43.105 42.059 -0.306 0.000 1.180 465 L HN 0.155 nan 8.230 nan 0.000 0.454 466 I N 1.387 121.877 120.570 -0.134 0.000 2.569 466 I HA 0.438 4.608 4.170 0.000 0.000 0.290 466 I C -0.599 175.427 176.117 -0.152 0.000 1.088 466 I CA -0.614 60.616 61.300 -0.116 0.000 1.047 466 I CB 2.258 40.230 38.000 -0.047 0.000 1.237 466 I HN 0.608 nan 8.210 nan 0.000 0.421 467 R N 3.623 124.017 120.500 -0.177 0.000 2.854 467 R HA 0.635 4.975 4.340 0.000 0.000 0.271 467 R C -1.034 175.266 176.300 -0.000 0.000 0.996 467 R CA -1.034 54.930 56.100 -0.226 0.000 0.961 467 R CB 2.596 32.548 30.300 -0.580 0.000 1.182 467 R HN 0.257 nan 8.270 nan 0.000 0.479 468 V N 1.812 121.663 119.914 -0.105 0.000 2.540 468 V HA 0.294 4.414 4.120 0.000 0.000 0.297 468 V C 0.201 176.430 176.094 0.226 0.000 1.024 468 V CA 0.543 62.850 62.300 0.012 0.000 1.105 468 V CB 0.747 32.354 31.823 -0.360 0.000 0.938 468 V HN 0.911 nan 8.190 nan 0.000 0.482 469 A N 4.525 127.554 122.820 0.348 0.000 2.587 469 A HA 0.874 5.194 4.320 0.000 0.000 0.293 469 A C -0.564 177.159 177.584 0.233 0.000 1.087 469 A CA -0.564 51.622 52.037 0.248 0.000 0.692 469 A CB 2.113 21.225 19.000 0.187 0.000 1.291 469 A HN 0.657 nan 8.150 nan 0.000 0.407 470 S N -0.562 115.214 115.700 0.126 0.000 2.568 470 S HA 0.542 5.012 4.470 0.000 0.000 0.293 470 S C -0.585 174.021 174.600 0.010 0.000 1.089 470 S CA -0.529 57.759 58.200 0.146 0.000 0.945 470 S CB 1.780 65.116 63.200 0.227 0.000 1.077 470 S HN 0.765 nan 8.310 nan 0.000 0.485 471 V N 3.198 123.118 119.914 0.011 0.000 2.364 471 V HA 0.084 4.204 4.120 0.000 0.000 0.252 471 V C 1.397 177.439 176.094 -0.087 0.000 1.075 471 V CA 0.276 62.526 62.300 -0.083 0.000 1.033 471 V CB 0.142 31.954 31.823 -0.019 0.000 1.116 471 V HN 0.918 nan 8.190 nan 0.000 0.488 472 E N 3.772 123.867 120.200 -0.175 0.000 2.015 472 E HA -0.078 4.272 4.350 0.000 0.000 0.191 472 E C 0.679 177.172 176.600 -0.179 0.000 0.991 472 E CA 1.420 57.719 56.400 -0.167 0.000 0.802 472 E CB 0.221 29.783 29.700 -0.230 0.000 0.759 472 E HN 0.793 nan 8.360 nan 0.000 0.447 473 D N -1.662 118.566 120.400 -0.286 0.000 2.579 473 D HA 0.412 5.052 4.640 0.000 0.000 0.257 473 D C -1.441 174.788 176.300 -0.118 0.000 1.176 473 D CA -0.316 53.580 54.000 -0.174 0.000 0.914 473 D CB 2.039 42.746 40.800 -0.154 0.000 1.431 473 D HN -0.013 nan 8.370 nan 0.000 0.454 474 V N -1.958 118.048 119.914 0.152 0.000 3.078 474 V HA 0.824 4.944 4.120 0.000 0.000 0.311 474 V C -0.402 175.940 176.094 0.413 0.000 1.138 474 V CA -0.563 61.925 62.300 0.313 0.000 1.007 474 V CB 1.901 33.893 31.823 0.281 0.000 1.045 474 V HN 0.629 nan 8.190 nan 0.000 0.432 475 E N 0.770 121.194 120.200 0.374 0.000 2.524 475 E HA 0.400 4.750 4.350 0.000 0.000 0.219 475 E C -0.255 176.269 176.600 -0.126 0.000 0.776 475 E CA -0.528 55.932 56.400 0.100 0.000 0.944 475 E CB 1.198 30.900 29.700 0.003 0.000 1.719 475 E HN 0.790 nan 8.360 nan 0.000 0.384 476 D N -0.334 119.907 120.400 -0.265 0.000 2.123 476 D HA -0.056 4.584 4.640 0.000 0.000 0.200 476 D C 1.026 176.865 176.300 -0.768 0.000 0.976 476 D CA 1.347 54.987 54.000 -0.600 0.000 0.831 476 D CB 0.182 40.556 40.800 -0.710 0.000 0.974 476 D HN 0.311 nan 8.370 nan 0.000 0.469 477 H N -1.406 117.633 119.070 -0.051 0.000 3.360 477 H HA 0.368 4.924 4.556 -0.000 0.000 0.262 477 H C 0.415 175.887 175.328 0.240 0.000 1.149 477 H CA -0.107 55.993 56.048 0.086 0.000 1.181 477 H CB 1.391 31.149 29.762 -0.006 0.000 1.564 477 H HN -0.057 nan 8.280 nan 0.000 0.565 478 R N 0.453 121.164 120.500 0.352 0.000 2.875 478 R HA 0.608 4.948 4.340 0.000 0.000 0.251 478 R C -0.751 175.867 176.300 0.530 0.000 1.123 478 R CA -0.799 55.559 56.100 0.429 0.000 1.064 478 R CB 2.167 32.682 30.300 0.359 0.000 1.205 478 R HN -0.098 nan 8.270 nan 0.000 0.503 479 I N 1.337 122.141 120.570 0.391 0.000 2.649 479 I HA 0.193 4.363 4.170 0.000 0.000 0.289 479 I C -0.917 174.958 176.117 -0.404 0.000 1.222 479 I CA -0.598 60.659 61.300 -0.071 0.000 1.046 479 I CB 2.098 39.851 38.000 -0.411 0.000 1.272 479 I HN 0.485 nan 8.210 nan 0.000 0.425 480 K N 6.202 126.109 120.400 -0.821 0.000 2.285 480 K HA 0.470 4.790 4.320 0.000 0.000 0.286 480 K C -0.518 175.639 176.600 -0.739 0.000 1.072 480 K CA -0.631 55.037 56.287 -1.032 0.000 0.913 480 K CB 1.390 33.175 32.500 -1.191 0.000 1.067 480 K HN 0.325 nan 8.250 nan 0.000 0.479 481 I N 3.918 123.898 120.570 -0.983 0.000 2.325 481 I HA 0.086 4.256 4.170 0.000 0.000 0.291 481 I C 0.428 175.986 176.117 -0.932 0.000 1.019 481 I CA -0.254 60.452 61.300 -0.989 0.000 1.302 481 I CB 0.736 37.913 38.000 -1.373 0.000 1.401 481 I HN 0.565 nan 8.210 nan 0.000 0.485 482 H N 7.237 125.944 119.070 -0.605 0.000 2.476 482 H HA 0.332 4.888 4.556 -0.000 0.000 0.328 482 H C -1.327 173.820 175.328 -0.302 0.000 1.073 482 H CA -0.648 55.145 56.048 -0.425 0.000 1.229 482 H CB 1.170 30.836 29.762 -0.160 0.000 1.432 482 H HN 0.206 nan 8.280 nan 0.000 0.477 483 F N 3.477 123.114 119.950 -0.521 0.000 2.444 483 F HA 0.077 4.604 4.527 0.000 0.000 0.360 483 F C 0.500 176.007 175.800 -0.488 0.000 1.106 483 F CA -0.555 57.220 58.000 -0.375 0.000 1.170 483 F CB 0.225 39.048 39.000 -0.295 0.000 1.113 483 F HN 0.513 nan 8.300 nan 0.000 0.521 484 D N 1.851 122.233 120.400 -0.031 0.000 2.458 484 D HA 0.350 4.990 4.640 0.000 0.000 0.243 484 D C 1.310 177.672 176.300 0.104 0.000 1.146 484 D CA 1.347 55.373 54.000 0.043 0.000 0.877 484 D CB 0.809 41.736 40.800 0.212 0.000 1.176 484 D HN 0.792 nan 8.370 nan 0.000 0.461 485 G N 0.899 109.749 108.800 0.083 0.000 2.267 485 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 485 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 485 G C 0.001 174.811 174.900 -0.149 0.000 0.998 485 G CA -0.057 45.011 45.100 -0.052 0.000 0.620 485 G HN 0.450 nan 8.290 nan 0.000 0.529 486 W N 0.919 122.211 121.300 -0.014 0.000 2.415 486 W HA 0.743 5.403 4.660 -0.000 0.000 0.355 486 W C 1.030 177.606 176.519 0.095 0.000 1.161 486 W CA -0.049 57.339 57.345 0.073 0.000 1.315 486 W CB 0.895 30.441 29.460 0.143 0.000 1.261 486 W HN 0.172 nan 8.180 nan 0.000 0.636 487 S N 0.348 116.286 115.700 0.398 0.000 2.576 487 S HA -0.042 4.428 4.470 0.000 0.000 0.272 487 S C 1.002 175.684 174.600 0.138 0.000 1.352 487 S CA -0.212 58.080 58.200 0.153 0.000 1.021 487 S CB 0.302 63.483 63.200 -0.031 0.000 0.887 487 S HN 0.497 nan 8.310 nan 0.000 0.542 488 H N 2.305 121.455 119.070 0.134 0.000 2.535 488 H HA 0.096 4.652 4.556 0.000 0.000 0.273 488 H C 2.002 177.345 175.328 0.026 0.000 0.983 488 H CA 0.836 56.944 56.048 0.101 0.000 1.238 488 H CB -0.411 29.326 29.762 -0.042 0.000 1.412 488 H HN 0.763 nan 8.280 nan 0.000 0.562 489 G N -0.431 108.380 108.800 0.018 0.000 2.708 489 G HA2 -0.205 3.755 3.960 0.000 0.000 0.210 489 G HA3 -0.205 3.755 3.960 0.000 0.000 0.210 489 G C 0.722 175.607 174.900 -0.025 0.000 1.141 489 G CA 0.265 45.327 45.100 -0.064 0.000 0.788 489 G HN 0.327 nan 8.290 nan 0.000 0.531 490 Y N 0.602 120.984 120.300 0.137 0.000 2.481 490 Y HA 0.194 4.744 4.550 0.000 0.000 0.258 490 Y C 0.636 176.591 175.900 0.091 0.000 1.103 490 Y CA -1.565 56.613 58.100 0.131 0.000 1.287 490 Y CB 0.063 38.619 38.460 0.159 0.000 1.108 490 Y HN 0.060 nan 8.280 nan 0.000 0.529 491 D N 1.487 121.979 120.400 0.154 0.000 2.478 491 D HA 0.102 4.742 4.640 0.000 0.000 0.234 491 D C -0.299 175.966 176.300 -0.058 0.000 1.154 491 D CA 0.874 54.814 54.000 -0.101 0.000 0.874 491 D CB 0.324 41.074 40.800 -0.083 0.000 1.198 491 D HN 0.118 nan 8.370 nan 0.000 0.455 492 F N -1.496 118.318 119.950 -0.227 0.000 2.601 492 F HA 0.590 5.117 4.527 -0.000 0.000 0.309 492 F C -1.291 174.371 175.800 -0.230 0.000 1.089 492 F CA -1.675 56.233 58.000 -0.155 0.000 0.940 492 F CB 0.606 39.538 39.000 -0.114 0.000 1.273 492 F HN 0.153 nan 8.300 nan 0.000 0.450 493 W N 4.320 125.705 121.300 0.141 0.000 2.316 493 W HA 0.665 5.325 4.660 0.000 0.000 0.311 493 W C -0.336 176.284 176.519 0.170 0.000 1.217 493 W CA -0.408 56.980 57.345 0.071 0.000 1.199 493 W CB 1.333 30.820 29.460 0.044 0.000 1.202 493 W HN 0.610 nan 8.180 nan 0.000 0.528 494 I N 2.726 123.501 120.570 0.342 0.000 2.865 494 I HA 0.236 4.406 4.170 0.000 0.000 0.302 494 I C -0.652 175.564 176.117 0.165 0.000 1.140 494 I CA -0.968 60.449 61.300 0.196 0.000 1.021 494 I CB 1.749 39.854 38.000 0.176 0.000 1.233 494 I HN 0.172 nan 8.210 nan 0.000 0.427 495 D N 4.599 125.081 120.400 0.137 0.000 2.390 495 D HA 0.178 4.818 4.640 0.000 0.000 0.249 495 D C 0.773 177.139 176.300 0.111 0.000 1.144 495 D CA 0.216 54.319 54.000 0.173 0.000 0.880 495 D CB 2.043 42.947 40.800 0.173 0.000 1.182 495 D HN 0.669 nan 8.370 nan 0.000 0.451 496 A N 3.026 125.901 122.820 0.090 0.000 2.131 496 A HA -0.195 4.125 4.320 0.000 0.000 0.220 496 A C 1.340 178.945 177.584 0.036 0.000 1.158 496 A CA 1.335 53.328 52.037 -0.074 0.000 0.665 496 A CB -0.063 18.939 19.000 0.003 0.000 0.795 496 A HN 0.585 nan 8.150 nan 0.000 0.460 497 D N -2.231 118.239 120.400 0.117 0.000 2.369 497 D HA -0.028 4.612 4.640 0.000 0.000 0.211 497 D C 0.543 176.888 176.300 0.075 0.000 1.077 497 D CA -0.385 53.681 54.000 0.111 0.000 0.842 497 D CB -0.809 40.060 40.800 0.116 0.000 0.947 497 D HN 0.464 nan 8.370 nan 0.000 0.509 498 H N 2.335 121.401 119.070 -0.008 0.000 2.928 498 H HA 0.030 4.586 4.556 -0.000 0.000 0.338 498 H C -1.439 173.839 175.328 -0.083 0.000 1.047 498 H CA -0.577 55.446 56.048 -0.041 0.000 1.435 498 H CB 1.582 31.317 29.762 -0.046 0.000 1.428 498 H HN -0.053 nan 8.280 nan 0.000 0.590 499 P HA -0.063 nan 4.420 nan 0.000 0.234 499 P C 0.124 177.335 177.300 -0.149 0.000 1.167 499 P CA 0.723 63.714 63.100 -0.181 0.000 0.763 499 P CB 0.419 31.989 31.700 -0.216 0.000 0.835 500 D N 0.315 120.784 120.400 0.115 0.000 2.427 500 D HA 0.184 4.824 4.640 0.000 0.000 0.224 500 D C 0.695 176.815 176.300 -0.300 0.000 1.157 500 D CA 0.016 53.996 54.000 -0.033 0.000 0.828 500 D CB -0.068 40.822 40.800 0.150 0.000 0.974 500 D HN 0.367 nan 8.370 nan 0.000 0.498 501 I N -2.591 117.654 120.570 -0.543 0.000 2.545 501 I HA 0.515 4.685 4.170 0.000 0.000 0.292 501 I C -0.732 174.876 176.117 -0.849 0.000 1.040 501 I CA -0.720 60.299 61.300 -0.468 0.000 1.068 501 I CB 2.395 40.347 38.000 -0.079 0.000 1.251 501 I HN -0.225 nan 8.210 nan 0.000 0.424 502 H N 2.712 121.579 119.070 -0.338 0.000 2.980 502 H HA 0.508 5.064 4.556 0.000 0.000 0.367 502 H C -2.834 172.038 175.328 -0.761 0.000 1.206 502 H CA -1.905 53.677 56.048 -0.777 0.000 1.126 502 H CB 2.212 31.258 29.762 -1.193 0.000 1.838 502 H HN 0.361 nan 8.280 nan 0.000 0.552 503 P HA 0.117 nan 4.420 nan 0.000 0.274 503 P C -0.473 176.722 177.300 -0.176 0.000 1.231 503 P CA -0.372 62.379 63.100 -0.582 0.000 0.790 503 P CB 0.434 31.846 31.700 -0.479 0.000 0.951 504 A N 1.999 124.655 122.820 -0.274 0.000 2.524 504 A HA 0.431 4.751 4.320 0.000 0.000 0.250 504 A C 1.417 178.815 177.584 -0.310 0.000 1.078 504 A CA 0.950 52.642 52.037 -0.575 0.000 0.761 504 A CB -1.547 16.460 19.000 -1.656 0.000 1.012 504 A HN 0.849 nan 8.150 nan 0.000 0.500 505 G N 1.207 110.011 108.800 0.007 0.000 2.201 505 G HA2 -0.290 3.670 3.960 0.000 0.000 0.212 505 G HA3 -0.290 3.670 3.960 0.000 0.000 0.212 505 G C 0.790 175.782 174.900 0.154 0.000 0.994 505 G CA 0.698 45.867 45.100 0.114 0.000 0.644 505 G HN 1.054 nan 8.290 nan 0.000 0.508 506 W N 0.734 122.025 121.300 -0.016 0.000 2.354 506 W HA -0.002 4.658 4.660 0.000 0.000 0.315 506 W C 2.557 179.051 176.519 -0.042 0.000 1.206 506 W CA 2.618 59.923 57.345 -0.066 0.000 1.290 506 W CB -0.602 28.785 29.460 -0.122 0.000 1.152 506 W HN 0.310 nan 8.180 nan 0.000 0.489 507 C N -0.508 118.966 119.300 0.289 0.000 2.413 507 C HA -0.196 4.264 4.460 0.000 0.000 0.276 507 C C 3.113 178.127 174.990 0.041 0.000 1.248 507 C CA 1.854 60.963 59.018 0.152 0.000 1.742 507 C CB -1.525 26.382 27.740 0.279 0.000 2.017 507 C HN 0.490 nan 8.230 nan 0.000 0.481 508 S N -0.244 115.517 115.700 0.103 0.000 2.368 508 S HA -0.107 4.363 4.470 0.000 0.000 0.224 508 S C 1.797 176.384 174.600 -0.022 0.000 1.029 508 S CA 1.303 59.547 58.200 0.073 0.000 0.988 508 S CB -0.150 63.141 63.200 0.151 0.000 0.838 508 S HN 0.654 nan 8.310 nan 0.000 0.462 509 K N 0.302 120.655 120.400 -0.078 0.000 2.366 509 K HA 0.017 4.337 4.320 0.000 0.000 0.198 509 K C 1.798 178.255 176.600 -0.239 0.000 1.044 509 K CA 1.407 57.612 56.287 -0.136 0.000 0.973 509 K CB 0.003 32.422 32.500 -0.135 0.000 0.767 509 K HN 0.586 nan 8.250 nan 0.000 0.475 510 T N -4.157 110.190 114.554 -0.344 0.000 3.001 510 T HA 0.212 4.562 4.350 0.000 0.000 0.251 510 T C 1.223 175.803 174.700 -0.199 0.000 1.040 510 T CA 0.255 62.121 62.100 -0.390 0.000 0.985 510 T CB 0.816 69.232 68.868 -0.754 0.000 1.011 510 T HN 0.205 nan 8.240 nan 0.000 0.509 511 G N 1.368 110.093 108.800 -0.124 0.000 2.142 511 G HA2 -0.205 3.755 3.960 0.000 0.000 0.225 511 G HA3 -0.205 3.755 3.960 0.000 0.000 0.225 511 G C -0.236 174.648 174.900 -0.026 0.000 1.015 511 G CA -0.021 45.045 45.100 -0.057 0.000 0.716 511 G HN 0.836 nan 8.290 nan 0.000 0.508 512 H N 0.792 119.794 119.070 -0.114 0.000 2.467 512 H HA 0.487 5.043 4.556 0.000 0.000 0.326 512 H C -2.412 172.886 175.328 -0.049 0.000 1.094 512 H CA -1.574 54.428 56.048 -0.076 0.000 1.253 512 H CB 1.980 31.699 29.762 -0.071 0.000 1.439 512 H HN 0.075 nan 8.280 nan 0.000 0.479 513 P HA -0.006 nan 4.420 nan 0.000 0.268 513 P C -0.796 176.531 177.300 0.045 0.000 1.205 513 P CA -0.278 62.780 63.100 -0.070 0.000 0.771 513 P CB 0.651 32.244 31.700 -0.178 0.000 0.858 514 L N 3.305 124.514 121.223 -0.024 0.000 2.322 514 L HA 0.328 4.668 4.340 0.000 0.000 0.281 514 L C -0.534 176.170 176.870 -0.276 0.000 1.014 514 L CA -0.400 54.388 54.840 -0.087 0.000 0.815 514 L CB 1.378 43.403 42.059 -0.056 0.000 1.247 514 L HN 0.195 nan 8.230 nan 0.000 0.421 515 Q N 6.180 125.800 119.800 -0.301 0.000 2.337 515 Q HA 0.365 4.705 4.340 0.000 0.000 0.255 515 Q C -2.238 173.409 176.000 -0.588 0.000 0.997 515 Q CA -1.894 53.688 55.803 -0.368 0.000 0.925 515 Q CB 0.754 29.323 28.738 -0.281 0.000 1.212 515 Q HN 0.464 nan 8.270 nan 0.000 0.436 516 P HA 0.115 nan 4.420 nan 0.000 0.271 516 P C -2.332 174.584 177.300 -0.639 0.000 1.244 516 P CA -1.064 61.271 63.100 -1.276 0.000 0.793 516 P CB -0.276 30.580 31.700 -1.407 0.000 0.984 517 P HA -0.038 nan 4.420 nan 0.000 0.268 517 P C -1.318 175.850 177.300 -0.221 0.000 1.208 517 P CA -0.184 62.779 63.100 -0.229 0.000 0.777 517 P CB 0.273 31.890 31.700 -0.139 0.000 0.875 518 L N 0.000 121.022 121.223 -0.335 0.000 2.949 518 L HA 0.000 4.340 4.340 0.000 0.000 0.249 518 L CA 0.000 54.510 54.840 -0.550 0.000 0.813 518 L CB 0.000 41.474 42.059 -0.975 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502