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 1oyx_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGXKLE GIDPQHPSXY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGXKLEAVD DATA SEQUENCE RXNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNXKL 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 0.000 176.480 176.519 -0.065 0.000 1.175 206 W CA 0.000 57.283 57.345 -0.103 0.000 1.226 206 W CB 0.000 29.381 29.460 -0.132 0.000 1.126 207 S N -0.975 114.771 115.700 0.076 0.000 2.540 207 S HA 0.326 4.892 4.470 0.160 0.000 0.275 207 S C -0.724 173.415 174.600 -0.768 0.000 1.123 207 S CA -0.490 57.635 58.200 -0.125 0.000 0.907 207 S CB 1.798 64.969 63.200 -0.048 0.000 1.081 207 S HN 0.484 nan 8.310 nan 0.000 0.476 208 W N 1.985 123.068 121.300 -0.362 0.000 2.379 208 W HA -0.032 4.722 4.660 0.157 0.000 0.307 208 W C 2.503 178.895 176.519 -0.211 0.000 1.200 208 W CA 1.587 58.742 57.345 -0.317 0.000 1.297 208 W CB -0.127 29.361 29.460 0.047 0.000 1.140 208 W HN 0.994 nan 8.180 nan 0.000 0.507 209 E N -0.752 119.522 120.200 0.124 0.000 2.086 209 E HA -0.278 4.168 4.350 0.160 0.000 0.200 209 E C 1.936 178.525 176.600 -0.017 0.000 1.012 209 E CA 2.053 58.488 56.400 0.058 0.000 0.812 209 E CB -1.064 28.661 29.700 0.042 0.000 0.743 209 E HN 0.070 nan 8.360 nan 0.000 0.453 210 S N -0.138 115.500 115.700 -0.105 0.000 2.387 210 S HA -0.105 4.461 4.470 0.160 0.000 0.226 210 S C 1.610 176.127 174.600 -0.138 0.000 1.026 210 S CA 0.841 58.968 58.200 -0.122 0.000 0.972 210 S CB -0.414 62.695 63.200 -0.151 0.000 0.814 210 S HN 0.382 nan 8.310 nan 0.000 0.477 211 Y N 2.437 122.485 120.300 -0.420 0.000 2.181 211 Y HA -0.027 4.619 4.550 0.161 0.000 0.288 211 Y C 1.761 177.600 175.900 -0.102 0.000 1.146 211 Y CA 1.131 59.005 58.100 -0.377 0.000 1.164 211 Y CB -0.435 37.584 38.460 -0.735 0.000 0.982 211 Y HN 0.154 nan 8.280 nan 0.000 0.515 212 L N -0.363 120.839 121.223 -0.035 0.000 2.201 212 L HA -0.163 4.273 4.340 0.160 0.000 0.212 212 L C 2.234 179.061 176.870 -0.072 0.000 1.105 212 L CA 1.366 56.194 54.840 -0.020 0.000 0.775 212 L CB -0.462 41.667 42.059 0.115 0.000 0.913 212 L HN 0.245 nan 8.230 nan 0.000 0.440 213 E N 0.427 120.587 120.200 -0.067 0.000 2.028 213 E HA -0.244 4.202 4.350 0.160 0.000 0.191 213 E C 2.043 178.594 176.600 -0.082 0.000 0.988 213 E CA 1.476 57.841 56.400 -0.058 0.000 0.799 213 E CB -0.032 29.642 29.700 -0.043 0.000 0.755 213 E HN 0.612 nan 8.360 nan 0.000 0.447 214 E N 0.666 120.798 120.200 -0.113 0.000 2.150 214 E HA -0.189 4.257 4.350 0.160 0.000 0.193 214 E C 1.805 178.321 176.600 -0.140 0.000 0.985 214 E CA 0.798 57.134 56.400 -0.107 0.000 0.814 214 E CB 0.008 29.657 29.700 -0.084 0.000 0.752 214 E HN 0.108 nan 8.360 nan 0.000 0.466 215 Q N 0.726 120.383 119.800 -0.239 0.000 2.408 215 Q HA 0.075 4.511 4.340 0.160 0.000 0.205 215 Q C 0.055 175.981 176.000 -0.123 0.000 0.919 215 Q CA 0.329 55.993 55.803 -0.231 0.000 0.932 215 Q CB 0.326 28.798 28.738 -0.444 0.000 1.058 215 Q HN 0.325 nan 8.270 nan 0.000 0.517 216 K N -0.209 120.133 120.400 -0.096 0.000 3.077 216 K HA -0.188 4.228 4.320 0.160 0.000 0.264 216 K C -0.190 176.393 176.600 -0.029 0.000 1.008 216 K CA 0.587 56.845 56.287 -0.049 0.000 0.740 216 K CB -1.843 30.636 32.500 -0.035 0.000 1.273 216 K HN 0.254 nan 8.250 nan 0.000 0.477 217 A N 0.663 123.467 122.820 -0.028 0.000 2.387 217 A HA 0.903 5.319 4.320 0.160 0.000 0.298 217 A C -0.046 177.566 177.584 0.047 0.000 1.165 217 A CA -0.918 51.127 52.037 0.015 0.000 0.814 217 A CB 1.116 20.132 19.000 0.027 0.000 1.357 217 A HN 0.387 nan 8.150 nan 0.000 0.443 218 I N -1.941 118.670 120.570 0.068 0.000 2.957 218 I HA 0.784 5.050 4.170 0.160 0.000 0.310 218 I C 0.094 176.271 176.117 0.099 0.000 1.063 218 I CA -0.629 60.714 61.300 0.071 0.000 1.033 218 I CB 2.252 40.278 38.000 0.043 0.000 1.230 218 I HN 0.658 nan 8.210 nan 0.000 0.447 219 T N 1.236 115.823 114.554 0.054 0.000 2.913 219 T HA 0.656 5.102 4.350 0.160 0.000 0.287 219 T C 0.337 175.075 174.700 0.063 0.000 1.008 219 T CA -0.582 61.526 62.100 0.013 0.000 1.067 219 T CB 1.305 70.063 68.868 -0.183 0.000 0.996 219 T HN 0.930 nan 8.240 nan 0.000 0.513 220 A N 3.750 126.659 122.820 0.148 0.000 2.522 220 A HA 0.448 4.863 4.320 0.160 0.000 0.256 220 A C -2.131 175.582 177.584 0.214 0.000 1.086 220 A CA -1.105 51.057 52.037 0.209 0.000 0.763 220 A CB -1.006 18.264 19.000 0.450 0.000 1.024 220 A HN 0.694 nan 8.150 nan 0.000 0.502 221 P HA 0.104 nan 4.420 nan 0.000 0.269 221 P C 1.211 178.629 177.300 0.197 0.000 1.209 221 P CA -0.424 62.724 63.100 0.080 0.000 0.776 221 P CB 0.597 32.303 31.700 0.010 0.000 0.876 222 V N 2.165 122.159 119.914 0.134 0.000 2.317 222 V HA -0.299 3.917 4.120 0.160 0.000 0.251 222 V C 2.275 178.500 176.094 0.219 0.000 1.065 222 V CA 2.795 65.184 62.300 0.150 0.000 1.049 222 V CB -1.504 30.341 31.823 0.037 0.000 0.651 222 V HN 0.756 nan 8.190 nan 0.000 0.450 223 S N -0.181 115.585 115.700 0.111 0.000 2.440 223 S HA -0.108 4.458 4.470 0.160 0.000 0.238 223 S C 1.783 176.400 174.600 0.028 0.000 1.010 223 S CA 1.322 59.561 58.200 0.065 0.000 0.972 223 S CB -0.616 62.596 63.200 0.019 0.000 0.774 223 S HN 0.579 nan 8.310 nan 0.000 0.501 224 L N -0.561 120.640 121.223 -0.038 0.000 2.465 224 L HA 0.239 4.675 4.340 0.160 0.000 0.224 224 L C 0.109 176.814 176.870 -0.275 0.000 1.145 224 L CA 0.331 54.959 54.840 -0.352 0.000 0.834 224 L CB -0.361 41.131 42.059 -0.945 0.000 0.944 224 L HN 0.271 nan 8.230 nan 0.000 0.451 225 F N -0.561 119.386 119.950 -0.005 0.000 2.440 225 F HA 0.305 4.929 4.527 0.161 0.000 0.328 225 F C 0.807 176.646 175.800 0.064 0.000 1.070 225 F CA -1.038 57.019 58.000 0.096 0.000 1.011 225 F CB 0.571 39.628 39.000 0.095 0.000 1.226 225 F HN -0.146 nan 8.300 nan 0.000 0.491 226 Q N 1.286 121.240 119.800 0.257 0.000 2.395 226 Q HA -0.016 4.420 4.340 0.160 0.000 0.271 226 Q C 0.568 176.666 176.000 0.164 0.000 1.026 226 Q CA 0.153 56.056 55.803 0.168 0.000 0.900 226 Q CB 0.497 29.310 28.738 0.124 0.000 1.266 226 Q HN 0.603 nan 8.270 nan 0.000 0.430 227 D N 0.735 121.206 120.400 0.120 0.000 2.158 227 D HA -0.157 4.579 4.640 0.160 0.000 0.197 227 D C 1.744 178.104 176.300 0.100 0.000 0.995 227 D CA 1.907 55.965 54.000 0.097 0.000 0.846 227 D CB -0.004 40.843 40.800 0.079 0.000 0.941 227 D HN 0.635 nan 8.370 nan 0.000 0.456 228 S N -0.183 115.584 115.700 0.113 0.000 2.428 228 S HA -0.134 4.431 4.470 0.160 0.000 0.230 228 S C 1.823 176.531 174.600 0.180 0.000 1.014 228 S CA 0.661 58.942 58.200 0.136 0.000 0.957 228 S CB -0.250 63.019 63.200 0.115 0.000 0.784 228 S HN 0.273 nan 8.310 nan 0.000 0.499 229 Q N 0.667 120.555 119.800 0.148 0.000 2.245 229 Q HA 0.276 4.712 4.340 0.160 0.000 0.201 229 Q C 2.345 178.420 176.000 0.126 0.000 0.955 229 Q CA 1.109 56.977 55.803 0.108 0.000 0.870 229 Q CB -0.265 28.530 28.738 0.096 0.000 0.945 229 Q HN 0.776 nan 8.270 nan 0.000 0.461 230 A N 0.349 123.234 122.820 0.109 0.000 2.044 230 A HA 0.078 4.494 4.320 0.160 0.000 0.213 230 A C 1.004 178.673 177.584 0.141 0.000 1.169 230 A CA -0.179 51.896 52.037 0.063 0.000 0.724 230 A CB 0.112 19.117 19.000 0.010 0.000 0.840 230 A HN 0.198 nan 8.150 nan 0.000 0.463 231 V N 2.479 122.442 119.914 0.081 0.000 2.493 231 V HA 0.178 4.394 4.120 0.160 0.000 0.292 231 V C 1.366 177.316 176.094 -0.239 0.000 1.016 231 V CA 1.486 63.709 62.300 -0.128 0.000 1.097 231 V CB 0.848 32.542 31.823 -0.214 0.000 0.947 231 V HN 0.640 nan 8.190 nan 0.000 0.479 232 T N 1.778 116.136 114.554 -0.326 0.000 2.985 232 T HA 0.090 4.536 4.350 0.160 0.000 0.254 232 T C 1.138 175.628 174.700 -0.349 0.000 1.021 232 T CA 0.704 62.554 62.100 -0.418 0.000 0.957 232 T CB -0.241 68.451 68.868 -0.294 0.000 1.047 232 T HN 0.957 nan 8.240 nan 0.000 0.511 233 H N 0.410 119.346 119.070 -0.224 0.000 2.539 233 H HA 0.420 5.071 4.556 0.157 0.000 0.269 233 H C 0.038 175.279 175.328 -0.144 0.000 0.980 233 H CA -0.849 55.107 56.048 -0.154 0.000 1.152 233 H CB -0.562 29.149 29.762 -0.086 0.000 1.407 233 H HN 0.144 nan 8.280 nan 0.000 0.564 234 N N 2.237 120.857 118.700 -0.133 0.000 2.514 234 N HA 0.088 4.924 4.740 0.160 0.000 0.277 234 N C -0.217 175.291 175.510 -0.005 0.000 1.126 234 N CA -0.341 52.701 53.050 -0.012 0.000 0.978 234 N CB 1.100 39.588 38.487 0.002 0.000 1.106 234 N HN 0.176 nan 8.380 nan 0.000 0.461 235 K N 1.297 121.752 120.400 0.092 0.000 2.270 235 K HA 0.098 4.514 4.320 0.160 0.000 0.276 235 K C 0.130 176.854 176.600 0.206 0.000 1.023 235 K CA -0.331 56.019 56.287 0.105 0.000 0.955 235 K CB 0.450 32.986 32.500 0.061 0.000 0.975 235 K HN 0.413 nan 8.250 nan 0.000 0.471 236 N N 1.299 120.127 118.700 0.213 0.000 2.415 236 N HA 0.087 4.923 4.740 0.160 0.000 0.246 236 N C 0.607 176.145 175.510 0.048 0.000 1.078 236 N CA 0.046 53.196 53.050 0.166 0.000 0.942 236 N CB 0.683 39.270 38.487 0.165 0.000 1.140 236 N HN 0.666 nan 8.380 nan 0.000 0.501 237 G N 2.629 111.383 108.800 -0.077 0.000 2.939 237 G HA2 0.032 4.088 3.960 0.160 0.000 0.210 237 G HA3 0.032 4.088 3.960 0.160 0.000 0.210 237 G C 0.268 175.005 174.900 -0.272 0.000 1.160 237 G CA -0.254 44.737 45.100 -0.181 0.000 0.770 237 G HN 0.479 nan 8.290 nan 0.000 0.543 238 F N 1.567 121.425 119.950 -0.153 0.000 2.529 238 F HA 0.350 4.800 4.527 -0.128 0.000 0.365 238 F C 0.742 176.483 175.800 -0.097 0.000 1.102 238 F CA 0.085 57.990 58.000 -0.158 0.000 1.271 238 F CB 0.967 39.845 39.000 -0.203 0.000 1.120 238 F HN -0.234 nan 8.300 nan 0.000 0.579 239 K N 3.028 123.485 120.400 0.094 0.000 2.385 239 K HA 0.404 4.820 4.320 0.160 0.000 0.248 239 K C -1.107 175.516 176.600 0.038 0.000 0.955 239 K CA -1.236 55.077 56.287 0.043 0.000 0.816 239 K CB 2.094 34.600 32.500 0.011 0.000 1.250 239 K HN 0.272 nan 8.250 nan 0.000 0.434 240 L N 1.655 122.884 121.223 0.011 0.000 2.640 240 L HA 0.119 4.555 4.340 0.160 0.000 0.280 240 L C 1.245 178.116 176.870 0.002 0.000 1.229 240 L CA 1.716 56.551 54.840 -0.008 0.000 0.919 240 L CB -1.191 40.858 42.059 -0.017 0.000 1.168 240 L HN 0.927 nan 8.230 nan 0.000 0.496 244 L N -1.810 119.642 121.223 0.381 0.000 2.816 244 L HA 0.612 5.048 4.340 0.160 0.000 0.262 244 L C -1.164 175.933 176.870 0.379 0.000 1.106 244 L CA -0.910 54.116 54.840 0.310 0.000 0.973 244 L CB 0.611 42.889 42.059 0.366 0.000 1.570 244 L HN 0.736 nan 8.230 nan 0.000 0.379 245 E N -0.699 119.654 120.200 0.255 0.000 2.227 245 E HA 0.800 5.246 4.350 0.160 0.000 0.268 245 E C -0.542 176.137 176.600 0.132 0.000 0.907 245 E CA -0.641 55.922 56.400 0.273 0.000 0.786 245 E CB 2.501 32.435 29.700 0.390 0.000 1.191 245 E HN 1.006 nan 8.360 nan 0.000 0.411 246 G N 0.922 109.841 108.800 0.198 0.000 2.623 246 G HA2 0.425 4.480 3.960 0.160 0.000 0.290 246 G HA3 0.425 4.480 3.960 0.160 0.000 0.290 246 G C -0.935 174.074 174.900 0.182 0.000 1.437 246 G CA -0.985 44.187 45.100 0.119 0.000 0.798 246 G HN 0.601 nan 8.290 nan 0.000 0.488 247 I N -1.131 119.434 120.570 -0.008 0.000 2.696 247 I HA 0.500 4.766 4.170 0.160 0.000 0.284 247 I C -0.538 175.565 176.117 -0.023 0.000 1.129 247 I CA -0.461 60.761 61.300 -0.131 0.000 1.410 247 I CB 1.337 39.192 38.000 -0.241 0.000 1.399 247 I HN 0.277 nan 8.210 nan 0.000 0.579 248 D N 6.752 127.204 120.400 0.087 0.000 2.325 248 D HA 0.267 5.002 4.640 0.160 0.000 0.251 248 D C -1.771 174.448 176.300 -0.134 0.000 1.196 248 D CA -2.435 51.595 54.000 0.049 0.000 0.866 248 D CB 1.531 42.418 40.800 0.144 0.000 1.101 248 D HN 0.333 nan 8.370 nan 0.000 0.476 249 P HA -0.146 nan 4.420 nan 0.000 0.217 249 P C 0.851 178.036 177.300 -0.191 0.000 1.148 249 P CA 1.160 64.082 63.100 -0.296 0.000 0.828 249 P CB 0.337 31.763 31.700 -0.457 0.000 0.783 250 Q N -2.305 117.361 119.800 -0.223 0.000 2.389 250 Q HA -0.019 4.416 4.340 0.160 0.000 0.204 250 Q C 0.345 176.079 176.000 -0.442 0.000 0.944 250 Q CA 0.971 56.593 55.803 -0.303 0.000 0.908 250 Q CB -0.154 28.393 28.738 -0.319 0.000 1.002 250 Q HN 0.419 nan 8.270 nan 0.000 0.493 251 H N -0.535 118.479 119.070 -0.093 0.000 2.488 251 H HA 0.176 4.827 4.556 0.158 0.000 0.237 251 H C -2.005 173.316 175.328 -0.011 0.000 1.395 251 H CA -1.656 54.365 56.048 -0.045 0.000 1.491 251 H CB 1.178 30.925 29.762 -0.024 0.000 1.567 251 H HN 0.092 nan 8.280 nan 0.000 0.508 252 P HA -0.094 nan 4.420 nan 0.000 0.239 252 P C 0.814 178.218 177.300 0.172 0.000 1.184 252 P CA 0.417 63.613 63.100 0.159 0.000 0.760 252 P CB 0.314 32.148 31.700 0.223 0.000 0.884 256 F N 2.259 122.313 119.950 0.172 0.000 2.603 256 F HA 0.628 5.249 4.527 0.157 0.000 0.317 256 F C -0.477 175.323 175.800 0.000 0.000 1.066 256 F CA -1.170 56.867 58.000 0.061 0.000 0.941 256 F CB 1.304 40.436 39.000 0.219 0.000 1.291 256 F HN 0.127 nan 8.300 nan 0.000 0.472 257 I N 3.783 124.394 120.570 0.068 0.000 2.533 257 I HA 0.190 4.456 4.170 0.160 0.000 0.284 257 I C -0.243 175.942 176.117 0.114 0.000 1.109 257 I CA 0.131 61.444 61.300 0.021 0.000 1.412 257 I CB -0.273 37.537 38.000 -0.318 0.000 1.396 257 I HN 0.341 nan 8.210 nan 0.000 0.543 258 L N 5.903 127.204 121.223 0.130 0.000 2.370 258 L HA 0.550 4.986 4.340 0.160 0.000 0.266 258 L C -0.002 176.929 176.870 0.101 0.000 1.002 258 L CA -0.529 54.316 54.840 0.008 0.000 0.818 258 L CB 2.379 44.352 42.059 -0.142 0.000 1.325 258 L HN 0.480 nan 8.230 nan 0.000 0.418 259 T N 0.980 115.577 114.554 0.070 0.000 2.829 259 T HA 0.355 4.801 4.350 0.160 0.000 0.280 259 T C -0.218 174.456 174.700 -0.042 0.000 0.999 259 T CA -0.466 61.682 62.100 0.081 0.000 0.983 259 T CB 2.169 71.110 68.868 0.122 0.000 0.968 259 T HN 0.189 nan 8.240 nan 0.000 0.446 260 V N 3.325 123.209 119.914 -0.050 0.000 2.425 260 V HA 0.245 4.461 4.120 0.160 0.000 0.276 260 V C 1.208 177.226 176.094 -0.127 0.000 1.017 260 V CA 0.263 62.486 62.300 -0.129 0.000 1.062 260 V CB 0.100 31.887 31.823 -0.060 0.000 0.997 260 V HN 1.154 nan 8.190 nan 0.000 0.476 261 A N 4.426 127.126 122.820 -0.201 0.000 2.063 261 A HA 0.284 4.700 4.320 0.160 0.000 0.211 261 A C 0.812 178.287 177.584 -0.181 0.000 1.177 261 A CA 0.382 52.310 52.037 -0.182 0.000 0.759 261 A CB 0.267 19.149 19.000 -0.197 0.000 0.857 261 A HN 0.758 nan 8.150 nan 0.000 0.468 262 E N -1.113 118.942 120.200 -0.242 0.000 2.375 262 E HA 0.515 4.961 4.350 0.160 0.000 0.280 262 E C -2.170 174.350 176.600 -0.134 0.000 0.972 262 E CA -0.473 55.823 56.400 -0.174 0.000 0.782 262 E CB 2.169 31.756 29.700 -0.188 0.000 1.229 262 E HN -0.027 nan 8.360 nan 0.000 0.439 263 V N 2.456 122.373 119.914 0.006 0.000 2.656 263 V HA 0.516 4.732 4.120 0.160 0.000 0.307 263 V C -0.920 175.266 176.094 0.153 0.000 1.051 263 V CA -0.735 61.611 62.300 0.077 0.000 0.893 263 V CB 1.650 33.499 31.823 0.044 0.000 0.999 263 V HN 0.819 nan 8.190 nan 0.000 0.426 264 C N 4.859 124.298 119.300 0.232 0.000 2.660 264 C HA 0.702 5.258 4.460 0.160 0.000 0.336 264 C C 1.068 176.157 174.990 0.166 0.000 1.058 264 C CA 0.451 59.542 59.018 0.123 0.000 1.368 264 C CB -0.490 27.254 27.740 0.007 0.000 1.884 264 C HN 1.546 nan 8.230 nan 0.000 0.454 265 G N 4.529 113.376 108.800 0.078 0.000 2.629 265 G HA2 -0.369 3.687 3.960 0.160 0.000 0.313 265 G HA3 -0.369 3.687 3.960 0.160 0.000 0.313 265 G C 0.320 175.290 174.900 0.117 0.000 1.217 265 G CA 1.245 46.384 45.100 0.065 0.000 0.994 265 G HN 1.113 nan 8.290 nan 0.000 0.549 266 Y N 4.463 124.699 120.300 -0.108 0.000 2.495 266 Y HA 0.421 5.076 4.550 0.176 0.000 0.293 266 Y C 1.509 177.465 175.900 0.094 0.000 1.186 266 Y CA 0.216 58.277 58.100 -0.065 0.000 1.266 266 Y CB 0.003 38.327 38.460 -0.226 0.000 1.101 266 Y HN 0.317 nan 8.280 nan 0.000 0.517 267 R N 0.977 121.577 120.500 0.168 0.000 2.832 267 R HA 0.708 5.144 4.340 0.160 0.000 0.271 267 R C -1.190 175.240 176.300 0.217 0.000 0.996 267 R CA -0.996 55.236 56.100 0.221 0.000 0.977 267 R CB 2.128 32.662 30.300 0.390 0.000 1.168 267 R HN 0.210 nan 8.270 nan 0.000 0.482 268 L N -1.840 119.462 121.223 0.132 0.000 2.424 268 L HA 0.687 5.123 4.340 0.160 0.000 0.258 268 L C -0.594 176.025 176.870 -0.418 0.000 0.995 268 L CA -1.276 53.493 54.840 -0.117 0.000 0.821 268 L CB 2.294 44.145 42.059 -0.345 0.000 1.383 268 L HN 0.466 nan 8.230 nan 0.000 0.410 269 R N 1.845 121.805 120.500 -0.900 0.000 2.338 269 R HA 0.774 5.210 4.340 0.160 0.000 0.317 269 R C -1.620 174.206 176.300 -0.789 0.000 0.968 269 R CA -0.483 54.864 56.100 -1.255 0.000 0.849 269 R CB 1.311 30.603 30.300 -1.680 0.000 1.128 269 R HN 0.782 nan 8.270 nan 0.000 0.448 270 L N 3.841 124.539 121.223 -0.876 0.000 2.325 270 L HA 0.422 4.858 4.340 0.160 0.000 0.278 270 L C -0.170 176.366 176.870 -0.557 0.000 1.023 270 L CA -0.892 53.489 54.840 -0.765 0.000 0.811 270 L CB 1.676 43.066 42.059 -1.114 0.000 1.249 270 L HN 0.605 nan 8.230 nan 0.000 0.431 271 H N 2.854 121.700 119.070 -0.374 0.000 2.495 271 H HA 0.347 4.996 4.556 0.155 0.000 0.348 271 H C -1.430 173.852 175.328 -0.076 0.000 1.113 271 H CA -0.701 55.266 56.048 -0.136 0.000 1.195 271 H CB 1.539 31.266 29.762 -0.058 0.000 1.521 271 H HN 0.338 nan 8.280 nan 0.000 0.509 272 F N 3.448 123.097 119.950 -0.502 0.000 2.434 272 F HA 0.059 4.691 4.527 0.173 0.000 0.358 272 F C 0.552 176.260 175.800 -0.153 0.000 1.136 272 F CA -0.396 57.469 58.000 -0.224 0.000 1.157 272 F CB 0.190 39.050 39.000 -0.233 0.000 1.167 272 F HN 0.492 nan 8.300 nan 0.000 0.539 273 D N 2.229 122.788 120.400 0.265 0.000 2.533 273 D HA 0.288 5.023 4.640 0.160 0.000 0.236 273 D C 1.186 177.604 176.300 0.197 0.000 1.137 273 D CA 1.758 55.952 54.000 0.325 0.000 0.867 273 D CB 0.738 41.700 40.800 0.270 0.000 1.170 273 D HN 0.809 nan 8.370 nan 0.000 0.474 274 G N 1.176 110.079 108.800 0.172 0.000 2.284 274 G HA2 -0.297 3.758 3.960 0.160 0.000 0.247 274 G HA3 -0.297 3.758 3.960 0.160 0.000 0.247 274 G C 0.124 174.892 174.900 -0.220 0.000 1.012 274 G CA 0.075 45.129 45.100 -0.076 0.000 0.618 274 G HN 0.491 nan 8.290 nan 0.000 0.521 275 Y N 0.817 121.176 120.300 0.099 0.000 2.545 275 Y HA 0.700 5.344 4.550 0.156 0.000 0.324 275 Y C 1.183 177.144 175.900 0.102 0.000 1.220 275 Y CA -0.071 58.046 58.100 0.028 0.000 1.290 275 Y CB 1.245 39.625 38.460 -0.134 0.000 1.355 275 Y HN 0.157 nan 8.280 nan 0.000 0.516 276 S N 1.116 117.024 115.700 0.347 0.000 2.568 276 S HA -0.053 4.513 4.470 0.160 0.000 0.282 276 S C 1.185 175.948 174.600 0.271 0.000 1.338 276 S CA -0.431 57.943 58.200 0.291 0.000 1.045 276 S CB 0.358 63.697 63.200 0.232 0.000 0.873 276 S HN 0.782 nan 8.310 nan 0.000 0.516 277 E N 2.706 123.049 120.200 0.239 0.000 2.338 277 E HA -0.136 4.310 4.350 0.160 0.000 0.197 277 E C 2.136 178.791 176.600 0.091 0.000 1.007 277 E CA 1.324 57.869 56.400 0.241 0.000 0.849 277 E CB -1.153 28.659 29.700 0.186 0.000 0.774 277 E HN 0.822 nan 8.360 nan 0.000 0.506 278 C N 0.392 119.670 119.300 -0.036 0.000 2.409 278 C HA -0.021 4.535 4.460 0.160 0.000 0.284 278 C C 1.990 176.810 174.990 -0.283 0.000 1.354 278 C CA 0.778 59.683 59.018 -0.189 0.000 1.787 278 C CB -1.854 25.718 27.740 -0.280 0.000 1.900 278 C HN 0.364 nan 8.230 nan 0.000 0.520 279 H N 0.186 119.275 119.070 0.032 0.000 2.539 279 H HA 0.241 4.892 4.556 0.158 0.000 0.267 279 H C 0.106 175.594 175.328 0.266 0.000 0.982 279 H CA 0.248 56.323 56.048 0.045 0.000 1.146 279 H CB -0.332 29.321 29.762 -0.182 0.000 1.382 279 H HN 0.473 nan 8.280 nan 0.000 0.577 280 D N 0.987 121.536 120.400 0.248 0.000 2.449 280 D HA 0.105 4.841 4.640 0.160 0.000 0.236 280 D C -0.019 176.389 176.300 0.179 0.000 1.149 280 D CA 0.597 54.680 54.000 0.138 0.000 0.878 280 D CB 0.439 41.233 40.800 -0.011 0.000 1.198 280 D HN 0.288 nan 8.370 nan 0.000 0.446 281 F N -1.375 118.497 119.950 -0.129 0.000 2.645 281 F HA 0.669 5.303 4.527 0.178 0.000 0.310 281 F C -1.656 174.011 175.800 -0.222 0.000 1.102 281 F CA -1.465 56.484 58.000 -0.085 0.000 0.952 281 F CB 0.883 39.888 39.000 0.007 0.000 1.326 281 F HN 0.166 nan 8.300 nan 0.000 0.456 282 W N 2.736 124.075 121.300 0.065 0.000 2.469 282 W HA 0.704 5.458 4.660 0.157 0.000 0.320 282 W C -0.636 175.898 176.519 0.026 0.000 1.086 282 W CA -0.728 56.596 57.345 -0.034 0.000 1.211 282 W CB 1.917 31.394 29.460 0.028 0.000 1.298 282 W HN 0.590 nan 8.180 nan 0.000 0.525 283 V N -0.024 119.972 119.914 0.137 0.000 3.160 283 V HA 0.586 4.802 4.120 0.160 0.000 0.310 283 V C -0.582 175.542 176.094 0.050 0.000 1.181 283 V CA -1.596 60.752 62.300 0.080 0.000 1.047 283 V CB 1.631 33.421 31.823 -0.056 0.000 1.068 283 V HN 0.611 nan 8.190 nan 0.000 0.441 284 N N 0.454 119.169 118.700 0.025 0.000 2.493 284 N HA 0.626 5.462 4.740 0.160 0.000 0.275 284 N C 1.105 176.464 175.510 -0.250 0.000 1.186 284 N CA -0.140 52.900 53.050 -0.018 0.000 0.978 284 N CB 1.697 40.271 38.487 0.145 0.000 1.184 284 N HN 0.993 nan 8.380 nan 0.000 0.487 285 A N 1.248 123.733 122.820 -0.559 0.000 2.070 285 A HA -0.168 4.247 4.320 0.160 0.000 0.220 285 A C 1.268 178.659 177.584 -0.321 0.000 1.159 285 A CA 1.214 52.907 52.037 -0.574 0.000 0.656 285 A CB -0.544 17.954 19.000 -0.836 0.000 0.800 285 A HN 0.826 nan 8.150 nan 0.000 0.453 286 N N -0.132 118.429 118.700 -0.232 0.000 2.322 286 N HA 0.049 4.885 4.740 0.160 0.000 0.216 286 N C 0.066 175.579 175.510 0.005 0.000 1.144 286 N CA 0.505 53.572 53.050 0.028 0.000 0.830 286 N CB -0.583 38.050 38.487 0.244 0.000 1.034 286 N HN 0.118 nan 8.380 nan 0.000 0.484 287 S N 1.909 117.567 115.700 -0.071 0.000 2.537 287 S HA 0.114 4.680 4.470 0.160 0.000 0.286 287 S C -1.328 173.205 174.600 -0.112 0.000 1.299 287 S CA -0.936 57.209 58.200 -0.091 0.000 1.067 287 S CB 0.658 63.777 63.200 -0.136 0.000 0.864 287 S HN 0.243 nan 8.310 nan 0.000 0.494 288 P HA 0.142 nan 4.420 nan 0.000 0.249 288 P C -0.147 176.940 177.300 -0.355 0.000 1.229 288 P CA 0.344 63.345 63.100 -0.165 0.000 0.788 288 P CB 0.117 31.746 31.700 -0.119 0.000 1.072 289 D N 0.361 120.523 120.400 -0.396 0.000 2.368 289 D HA 0.166 4.902 4.640 0.160 0.000 0.218 289 D C 0.996 176.973 176.300 -0.538 0.000 1.112 289 D CA 0.143 53.851 54.000 -0.486 0.000 0.834 289 D CB 0.835 41.429 40.800 -0.343 0.000 0.953 289 D HN 0.379 nan 8.370 nan 0.000 0.505 290 I N -2.440 117.736 120.570 -0.656 0.000 2.892 290 I HA 0.533 4.799 4.170 0.160 0.000 0.306 290 I C -0.820 174.765 176.117 -0.888 0.000 1.078 290 I CA -0.752 60.227 61.300 -0.535 0.000 1.032 290 I CB 2.636 40.559 38.000 -0.127 0.000 1.229 290 I HN -0.257 nan 8.210 nan 0.000 0.435 291 H N 1.172 120.003 119.070 -0.398 0.000 3.037 291 H HA 0.475 5.129 4.556 0.164 0.000 0.355 291 H C -2.849 171.737 175.328 -1.237 0.000 1.263 291 H CA -1.587 53.852 56.048 -1.016 0.000 1.129 291 H CB 2.234 31.156 29.762 -1.401 0.000 1.861 291 H HN 0.428 nan 8.280 nan 0.000 0.546 292 P HA 0.147 nan 4.420 nan 0.000 0.272 292 P C -0.274 176.838 177.300 -0.312 0.000 1.230 292 P CA -0.411 62.158 63.100 -0.885 0.000 0.788 292 P CB 0.486 31.799 31.700 -0.643 0.000 0.949 293 A N 1.560 124.140 122.820 -0.401 0.000 2.566 293 A HA 0.361 4.777 4.320 0.160 0.000 0.245 293 A C 1.523 178.830 177.584 -0.461 0.000 1.056 293 A CA 1.008 52.573 52.037 -0.787 0.000 0.757 293 A CB -1.684 16.335 19.000 -1.635 0.000 0.979 293 A HN 0.904 nan 8.150 nan 0.000 0.508 294 G N 1.352 110.086 108.800 -0.111 0.000 2.213 294 G HA2 -0.341 3.715 3.960 0.160 0.000 0.236 294 G HA3 -0.341 3.715 3.960 0.160 0.000 0.236 294 G C 0.856 175.791 174.900 0.058 0.000 0.991 294 G CA 0.939 46.065 45.100 0.043 0.000 0.629 294 G HN 1.412 nan 8.290 nan 0.000 0.517 295 W N 1.865 123.150 121.300 -0.025 0.000 2.363 295 W HA 0.046 4.808 4.660 0.171 0.000 0.296 295 W C 2.300 178.803 176.519 -0.026 0.000 1.212 295 W CA 2.763 60.065 57.345 -0.071 0.000 1.260 295 W CB -0.457 28.932 29.460 -0.118 0.000 1.131 295 W HN 0.546 nan 8.180 nan 0.000 0.530 296 F N 0.963 120.984 119.950 0.119 0.000 2.095 296 F HA -0.155 4.465 4.527 0.155 0.000 0.298 296 F C 1.918 177.592 175.800 -0.211 0.000 1.104 296 F CA 2.173 60.096 58.000 -0.129 0.000 1.232 296 F CB -1.346 37.711 39.000 0.095 0.000 0.987 296 F HN -0.025 nan 8.300 nan 0.000 0.475 297 E N 0.573 120.076 120.200 -1.162 0.000 2.110 297 E HA -0.166 4.280 4.350 0.160 0.000 0.193 297 E C 1.959 178.286 176.600 -0.455 0.000 0.988 297 E CA 1.444 57.334 56.400 -0.849 0.000 0.804 297 E CB -0.185 29.006 29.700 -0.849 0.000 0.745 297 E HN 0.533 nan 8.360 nan 0.000 0.458 298 K N -0.235 119.918 120.400 -0.413 0.000 2.432 298 K HA -0.019 4.397 4.320 0.160 0.000 0.196 298 K C 1.488 177.879 176.600 -0.348 0.000 1.038 298 K CA 1.340 57.450 56.287 -0.296 0.000 0.986 298 K CB 0.399 32.780 32.500 -0.199 0.000 0.782 298 K HN 0.137 nan 8.250 nan 0.000 0.485 299 T N -4.093 110.143 114.554 -0.530 0.000 3.111 299 T HA 0.242 4.688 4.350 0.160 0.000 0.284 299 T C 0.908 175.212 174.700 -0.661 0.000 0.983 299 T CA 0.062 61.814 62.100 -0.581 0.000 0.900 299 T CB 0.962 69.290 68.868 -0.900 0.000 1.132 299 T HN 0.172 nan 8.240 nan 0.000 0.531 300 G N 2.067 110.547 108.800 -0.534 0.000 2.212 300 G HA2 -0.180 3.876 3.960 0.160 0.000 0.255 300 G HA3 -0.180 3.876 3.960 0.160 0.000 0.255 300 G C -0.320 174.222 174.900 -0.597 0.000 1.062 300 G CA -0.154 44.666 45.100 -0.467 0.000 0.815 300 G HN 0.746 nan 8.290 nan 0.000 0.497 301 H N -0.266 118.684 119.070 -0.200 0.000 2.573 301 H HA 0.435 5.087 4.556 0.161 0.000 0.351 301 H C 0.299 175.697 175.328 0.117 0.000 1.163 301 H CA -0.497 55.502 56.048 -0.081 0.000 1.205 301 H CB 1.414 30.959 29.762 -0.362 0.000 1.605 301 H HN 0.192 nan 8.280 nan 0.000 0.525 302 K N 1.868 122.428 120.400 0.267 0.000 2.234 302 K HA 0.228 4.644 4.320 0.160 0.000 0.282 302 K C -0.202 176.416 176.600 0.030 0.000 1.039 302 K CA -0.505 55.875 56.287 0.155 0.000 0.928 302 K CB 1.402 33.962 32.500 0.100 0.000 1.039 302 K HN 0.207 nan 8.250 nan 0.000 0.470 303 L N 4.255 125.311 121.223 -0.278 0.000 2.264 303 L HA 0.151 4.586 4.340 0.160 0.000 0.289 303 L C -0.521 176.052 176.870 -0.496 0.000 1.044 303 L CA -0.487 53.983 54.840 -0.617 0.000 0.807 303 L CB 1.249 42.449 42.059 -1.431 0.000 1.192 303 L HN 0.602 nan 8.230 nan 0.000 0.425 304 Q N 7.005 126.451 119.800 -0.589 0.000 2.361 304 Q HA 0.347 4.783 4.340 0.160 0.000 0.250 304 Q C -2.250 173.405 176.000 -0.574 0.000 1.023 304 Q CA -1.693 53.711 55.803 -0.665 0.000 0.915 304 Q CB 1.078 29.055 28.738 -1.269 0.000 1.238 304 Q HN 0.452 nan 8.270 nan 0.000 0.451 305 P HA 0.309 nan 4.420 nan 0.000 0.277 305 P C -2.555 174.564 177.300 -0.302 0.000 1.271 305 P CA -1.783 60.950 63.100 -0.611 0.000 0.795 305 P CB -0.191 31.203 31.700 -0.510 0.000 1.101 306 P HA 0.092 nan 4.420 nan 0.000 0.269 306 P C -0.029 177.221 177.300 -0.082 0.000 1.209 306 P CA -0.005 62.983 63.100 -0.187 0.000 0.776 306 P CB 0.151 31.671 31.700 -0.299 0.000 0.876 307 K N 1.808 121.961 120.400 -0.411 0.000 2.511 307 K HA 0.053 4.469 4.320 0.160 0.000 0.277 307 K C 1.233 177.787 176.600 -0.076 0.000 1.025 307 K CA 1.428 57.437 56.287 -0.463 0.000 1.112 307 K CB -0.872 31.072 32.500 -0.926 0.000 0.859 307 K HN 0.783 nan 8.250 nan 0.000 0.485 308 G N 2.709 111.511 108.800 0.003 0.000 2.258 308 G HA2 -0.290 3.765 3.960 0.160 0.000 0.233 308 G HA3 -0.290 3.765 3.960 0.160 0.000 0.233 308 G C -0.330 174.589 174.900 0.031 0.000 1.006 308 G CA 0.076 45.185 45.100 0.015 0.000 0.620 308 G HN 0.581 nan 8.290 nan 0.000 0.511 309 Y N 1.540 121.819 120.300 -0.034 0.000 2.281 309 Y HA 0.599 5.247 4.550 0.163 0.000 0.337 309 Y C 1.116 177.005 175.900 -0.019 0.000 1.304 309 Y CA -0.025 58.067 58.100 -0.013 0.000 1.465 309 Y CB 0.610 39.062 38.460 -0.013 0.000 1.350 309 Y HN -0.051 nan 8.280 nan 0.000 0.575 310 K N 0.767 121.272 120.400 0.176 0.000 2.208 310 K HA 0.138 4.554 4.320 0.160 0.000 0.247 310 K C 0.798 177.454 176.600 0.093 0.000 0.953 310 K CA -0.740 55.603 56.287 0.093 0.000 0.837 310 K CB 1.656 34.193 32.500 0.061 0.000 1.131 310 K HN 0.689 nan 8.250 nan 0.000 0.431 311 E N 1.893 122.111 120.200 0.030 0.000 2.065 311 E HA -0.240 4.206 4.350 0.160 0.000 0.201 311 E C 0.464 177.111 176.600 0.078 0.000 1.016 311 E CA 1.793 58.192 56.400 -0.001 0.000 0.818 311 E CB 0.418 30.110 29.700 -0.013 0.000 0.749 311 E HN 0.472 nan 8.360 nan 0.000 0.453 312 E N -0.454 119.802 120.200 0.093 0.000 2.479 312 E HA -0.012 4.434 4.350 0.160 0.000 0.193 312 E C 1.436 178.110 176.600 0.125 0.000 1.049 312 E CA -0.068 56.400 56.400 0.114 0.000 0.870 312 E CB 0.269 30.017 29.700 0.080 0.000 0.944 312 E HN 0.333 nan 8.360 nan 0.000 0.492 313 E N 0.084 120.372 120.200 0.147 0.000 2.358 313 E HA -0.036 4.410 4.350 0.160 0.000 0.195 313 E C 0.026 176.781 176.600 0.259 0.000 1.010 313 E CA 0.035 56.536 56.400 0.167 0.000 0.856 313 E CB 0.201 29.994 29.700 0.155 0.000 0.795 313 E HN 0.026 nan 8.360 nan 0.000 0.504 314 F N 1.262 121.273 119.950 0.101 0.000 2.411 314 F HA 0.202 4.822 4.527 0.155 0.000 0.350 314 F C -0.163 175.640 175.800 0.005 0.000 1.114 314 F CA -0.496 57.497 58.000 -0.010 0.000 1.135 314 F CB 1.261 40.083 39.000 -0.297 0.000 1.120 314 F HN -0.340 nan 8.300 nan 0.000 0.495 315 S N 5.775 121.045 115.700 -0.715 0.000 2.502 315 S HA 0.223 4.789 4.470 0.160 0.000 0.304 315 S C 0.367 174.495 174.600 -0.787 0.000 1.097 315 S CA -0.727 57.184 58.200 -0.482 0.000 1.045 315 S CB 0.536 63.652 63.200 -0.140 0.000 1.019 315 S HN 0.911 nan 8.310 nan 0.000 0.481 316 W N 3.067 124.132 121.300 -0.391 0.000 2.355 316 W HA -0.123 4.634 4.660 0.162 0.000 0.309 316 W C 2.632 179.134 176.519 -0.029 0.000 1.206 316 W CA 1.410 58.688 57.345 -0.112 0.000 1.284 316 W CB -0.311 29.245 29.460 0.160 0.000 1.145 316 W HN 0.742 nan 8.180 nan 0.000 0.502 317 S N -0.112 115.722 115.700 0.224 0.000 2.368 317 S HA -0.386 4.180 4.470 0.160 0.000 0.226 317 S C 1.606 176.271 174.600 0.108 0.000 1.044 317 S CA 2.010 60.296 58.200 0.144 0.000 1.062 317 S CB -0.855 62.397 63.200 0.086 0.000 0.931 317 S HN 0.360 nan 8.310 nan 0.000 0.440 318 Q N -0.129 119.702 119.800 0.051 0.000 2.079 318 Q HA -0.112 4.323 4.340 0.160 0.000 0.200 318 Q C 1.925 177.985 176.000 0.100 0.000 0.974 318 Q CA 1.373 57.208 55.803 0.052 0.000 0.840 318 Q CB -0.547 28.207 28.738 0.027 0.000 0.898 318 Q HN 0.587 nan 8.270 nan 0.000 0.430 319 Y N 0.457 120.694 120.300 -0.105 0.000 2.151 319 Y HA -0.223 4.420 4.550 0.155 0.000 0.284 319 Y C 1.627 177.586 175.900 0.098 0.000 1.166 319 Y CA 1.806 59.880 58.100 -0.044 0.000 1.163 319 Y CB -0.202 38.113 38.460 -0.241 0.000 0.974 319 Y HN 0.171 nan 8.280 nan 0.000 0.511 320 L N -0.850 120.478 121.223 0.174 0.000 2.093 320 L HA -0.191 4.245 4.340 0.160 0.000 0.208 320 L C 2.644 179.537 176.870 0.037 0.000 1.085 320 L CA 1.319 56.227 54.840 0.114 0.000 0.755 320 L CB -0.492 41.692 42.059 0.207 0.000 0.904 320 L HN 0.062 nan 8.230 nan 0.000 0.435 321 R N -0.602 119.928 120.500 0.050 0.000 2.081 321 R HA -0.157 4.279 4.340 0.160 0.000 0.235 321 R C 2.680 178.985 176.300 0.008 0.000 1.131 321 R CA 1.620 57.738 56.100 0.031 0.000 0.960 321 R CB -0.228 30.096 30.300 0.040 0.000 0.856 321 R HN 0.193 nan 8.270 nan 0.000 0.436 322 S N -0.674 115.027 115.700 0.003 0.000 2.383 322 S HA -0.101 4.465 4.470 0.160 0.000 0.227 322 S C 1.796 176.364 174.600 -0.054 0.000 1.026 322 S CA 1.741 59.938 58.200 -0.005 0.000 0.981 322 S CB -0.082 63.144 63.200 0.043 0.000 0.818 322 S HN 0.583 nan 8.310 nan 0.000 0.472 323 T N -1.721 112.753 114.554 -0.133 0.000 3.057 323 T HA 0.315 4.761 4.350 0.160 0.000 0.254 323 T C 0.828 175.483 174.700 -0.075 0.000 1.094 323 T CA 0.007 62.015 62.100 -0.153 0.000 1.088 323 T CB -0.340 68.333 68.868 -0.324 0.000 0.934 323 T HN 0.455 nan 8.240 nan 0.000 0.497 324 R N 0.596 121.069 120.500 -0.045 0.000 3.758 324 R HA -0.134 4.302 4.340 0.160 0.000 0.299 324 R C 0.259 176.556 176.300 -0.004 0.000 1.182 324 R CA 0.292 56.384 56.100 -0.013 0.000 0.809 324 R CB -2.250 28.045 30.300 -0.008 0.000 1.249 324 R HN 0.710 nan 8.270 nan 0.000 0.497 325 A N 0.750 123.567 122.820 -0.005 0.000 2.271 325 A HA 0.406 4.821 4.320 0.160 0.000 0.288 325 A C 0.139 177.756 177.584 0.056 0.000 1.094 325 A CA -0.333 51.720 52.037 0.026 0.000 0.828 325 A CB 0.868 19.888 19.000 0.034 0.000 1.091 325 A HN 0.280 nan 8.150 nan 0.000 0.493 326 Q N 0.390 120.226 119.800 0.059 0.000 2.271 326 Q HA 0.558 4.994 4.340 0.160 0.000 0.258 326 Q C -0.360 175.685 176.000 0.075 0.000 0.936 326 Q CA -0.666 55.171 55.803 0.055 0.000 0.909 326 Q CB 1.378 30.137 28.738 0.035 0.000 1.253 326 Q HN 0.899 nan 8.270 nan 0.000 0.440 327 A N 2.759 125.604 122.820 0.042 0.000 2.409 327 A HA 0.550 4.966 4.320 0.160 0.000 0.262 327 A C -0.067 177.528 177.584 0.019 0.000 1.113 327 A CA 0.056 52.087 52.037 -0.010 0.000 0.790 327 A CB 0.397 19.290 19.000 -0.178 0.000 1.046 327 A HN 0.858 nan 8.150 nan 0.000 0.496 328 A N 4.809 127.682 122.820 0.089 0.000 2.548 328 A HA 0.467 4.883 4.320 0.160 0.000 0.247 328 A C -2.172 175.459 177.584 0.077 0.000 1.067 328 A CA -0.709 51.379 52.037 0.085 0.000 0.757 328 A CB -0.719 18.436 19.000 0.259 0.000 0.996 328 A HN 0.634 nan 8.150 nan 0.000 0.504 329 P HA 0.091 nan 4.420 nan 0.000 0.269 329 P C 0.533 177.823 177.300 -0.017 0.000 1.209 329 P CA -0.177 62.883 63.100 -0.068 0.000 0.776 329 P CB 0.542 32.157 31.700 -0.142 0.000 0.876 330 K N 1.436 121.889 120.400 0.088 0.000 2.103 330 K HA -0.205 4.210 4.320 0.160 0.000 0.207 330 K C 1.843 178.560 176.600 0.195 0.000 1.048 330 K CA 1.456 57.848 56.287 0.175 0.000 0.930 330 K CB -0.457 32.111 32.500 0.114 0.000 0.716 330 K HN 0.712 nan 8.250 nan 0.000 0.444 331 H N 0.540 119.670 119.070 0.100 0.000 2.545 331 H HA -0.015 4.650 4.556 0.182 0.000 0.282 331 H C 1.655 176.969 175.328 -0.023 0.000 1.020 331 H CA 0.611 56.688 56.048 0.049 0.000 1.243 331 H CB -0.319 29.452 29.762 0.015 0.000 1.377 331 H HN 0.176 nan 8.280 nan 0.000 0.581 332 L N -0.103 120.807 121.223 -0.522 0.000 2.291 332 L HA 0.042 4.478 4.340 0.160 0.000 0.214 332 L C 0.210 176.791 176.870 -0.483 0.000 1.120 332 L CA 0.339 54.762 54.840 -0.695 0.000 0.799 332 L CB -0.201 41.007 42.059 -1.419 0.000 0.925 332 L HN 0.021 nan 8.230 nan 0.000 0.446 333 F N -0.852 119.044 119.950 -0.089 0.000 2.410 333 F HA 0.142 4.801 4.527 0.220 0.000 0.349 333 F C 1.212 177.016 175.800 0.007 0.000 1.117 333 F CA -0.652 57.342 58.000 -0.010 0.000 1.104 333 F CB 1.079 40.060 39.000 -0.032 0.000 1.122 333 F HN -0.292 nan 8.300 nan 0.000 0.483 334 V N -0.576 119.440 119.914 0.170 0.000 2.667 334 V HA -0.044 4.172 4.120 0.160 0.000 0.252 334 V C 0.730 176.903 176.094 0.131 0.000 1.065 334 V CA 1.124 63.502 62.300 0.131 0.000 1.083 334 V CB -0.259 31.625 31.823 0.101 0.000 0.692 334 V HN 0.596 nan 8.190 nan 0.000 0.468 335 S N 0.132 115.918 115.700 0.144 0.000 2.594 335 S HA 0.475 5.041 4.470 0.160 0.000 0.322 335 S C 0.026 174.695 174.600 0.114 0.000 1.085 335 S CA -0.485 57.797 58.200 0.136 0.000 1.116 335 S CB 1.155 64.440 63.200 0.141 0.000 0.979 335 S HN 0.599 nan 8.310 nan 0.000 0.465 336 Q N 2.753 122.572 119.800 0.032 0.000 2.093 336 Q HA 0.247 4.683 4.340 0.160 0.000 0.217 336 Q C -0.202 175.861 176.000 0.105 0.000 0.785 336 Q CA 0.014 55.776 55.803 -0.069 0.000 1.038 336 Q CB 0.394 28.929 28.738 -0.339 0.000 1.190 336 Q HN 0.858 nan 8.270 nan 0.000 0.468 337 S N -0.282 115.558 115.700 0.233 0.000 3.561 337 S HA -0.198 4.368 4.470 0.160 0.000 0.318 337 S C 0.192 174.987 174.600 0.325 0.000 1.181 337 S CA 1.108 59.478 58.200 0.285 0.000 0.916 337 S CB -1.751 61.624 63.200 0.291 0.000 0.966 337 S HN 0.678 nan 8.310 nan 0.000 0.550 338 H N -0.341 118.814 119.070 0.141 0.000 2.551 338 H HA 0.285 4.939 4.556 0.164 0.000 0.271 338 H C 1.018 176.404 175.328 0.096 0.000 0.984 338 H CA 0.484 56.594 56.048 0.103 0.000 1.164 338 H CB 0.484 30.307 29.762 0.101 0.000 1.437 338 H HN 0.328 nan 8.280 nan 0.000 0.550 339 S N 1.691 117.526 115.700 0.225 0.000 2.451 339 S HA 0.267 4.833 4.470 0.160 0.000 0.301 339 S C -2.625 172.063 174.600 0.147 0.000 1.116 339 S CA -1.738 56.561 58.200 0.164 0.000 1.093 339 S CB 1.029 64.321 63.200 0.154 0.000 1.017 339 S HN -0.042 nan 8.310 nan 0.000 0.482 340 P HA 0.193 nan 4.420 nan 0.000 0.261 340 P C -2.247 175.133 177.300 0.133 0.000 1.183 340 P CA -0.544 62.625 63.100 0.114 0.000 0.761 340 P CB -0.369 31.388 31.700 0.095 0.000 0.785 341 P HA 0.001 nan 4.420 nan 0.000 0.273 341 P C -2.269 175.135 177.300 0.174 0.000 1.248 341 P CA -0.467 62.733 63.100 0.167 0.000 0.817 341 P CB -1.027 30.767 31.700 0.157 0.000 0.995 342 P HA 0.189 nan 4.420 nan 0.000 0.284 342 P C -0.807 176.633 177.300 0.234 0.000 1.253 342 P CA -0.278 62.955 63.100 0.221 0.000 0.800 342 P CB 0.456 32.314 31.700 0.264 0.000 0.961 343 L N 2.903 124.271 121.223 0.240 0.000 2.597 343 L HA 0.251 4.686 4.340 0.160 0.000 0.271 343 L C 1.768 178.709 176.870 0.117 0.000 1.157 343 L CA 1.780 56.771 54.840 0.252 0.000 0.928 343 L CB -0.977 41.284 42.059 0.337 0.000 1.216 343 L HN 0.875 nan 8.230 nan 0.000 0.481 344 G N 2.646 111.444 108.800 -0.004 0.000 2.176 344 G HA2 -0.303 3.753 3.960 0.160 0.000 0.253 344 G HA3 -0.303 3.753 3.960 0.160 0.000 0.253 344 G C 0.092 174.618 174.900 -0.623 0.000 0.979 344 G CA -0.464 44.376 45.100 -0.434 0.000 0.641 344 G HN 0.358 nan 8.290 nan 0.000 0.530 345 F N 1.318 121.040 119.950 -0.380 0.000 2.308 345 F HA 0.691 5.314 4.527 0.161 0.000 0.370 345 F C 0.484 176.105 175.800 -0.299 0.000 1.100 345 F CA -0.621 57.068 58.000 -0.518 0.000 1.108 345 F CB 1.756 40.187 39.000 -0.948 0.000 1.293 345 F HN 0.040 nan 8.300 nan 0.000 0.478 346 Q N 1.483 121.208 119.800 -0.124 0.000 2.306 346 Q HA 0.485 4.920 4.340 0.160 0.000 0.265 346 Q C -0.667 175.310 176.000 -0.040 0.000 1.022 346 Q CA -0.805 54.968 55.803 -0.049 0.000 0.853 346 Q CB 2.440 31.146 28.738 -0.053 0.000 1.327 346 Q HN 0.486 nan 8.270 nan 0.000 0.449 347 V N 2.915 122.832 119.914 0.006 0.000 2.814 347 V HA 0.447 4.663 4.120 0.160 0.000 0.307 347 V C 0.399 176.493 176.094 0.000 0.000 1.089 347 V CA 1.832 64.143 62.300 0.019 0.000 1.212 347 V CB -0.453 31.396 31.823 0.044 0.000 0.912 347 V HN 0.931 nan 8.190 nan 0.000 0.497 351 L N -2.257 119.025 121.223 0.099 0.000 2.828 351 L HA 0.634 5.070 4.340 0.160 0.000 0.264 351 L C -1.046 175.999 176.870 0.292 0.000 1.106 351 L CA -0.768 54.146 54.840 0.124 0.000 0.955 351 L CB 0.971 43.196 42.059 0.277 0.000 1.558 351 L HN 0.536 nan 8.230 nan 0.000 0.386 352 E N 0.124 120.476 120.200 0.253 0.000 2.171 352 E HA 0.815 5.261 4.350 0.160 0.000 0.271 352 E C -1.137 175.590 176.600 0.212 0.000 0.916 352 E CA -0.894 55.696 56.400 0.316 0.000 0.774 352 E CB 2.049 31.978 29.700 0.381 0.000 1.128 352 E HN 0.908 nan 8.360 nan 0.000 0.403 353 A N 1.924 124.891 122.820 0.246 0.000 2.422 353 A HA 0.483 4.899 4.320 0.160 0.000 0.302 353 A C -0.552 177.289 177.584 0.429 0.000 1.041 353 A CA -0.844 51.353 52.037 0.267 0.000 0.708 353 A CB 1.304 20.343 19.000 0.066 0.000 1.257 353 A HN 0.472 nan 8.150 nan 0.000 0.414 354 V N 0.477 120.615 119.914 0.374 0.000 2.530 354 V HA 0.418 4.634 4.120 0.160 0.000 0.282 354 V C -0.023 176.235 176.094 0.273 0.000 1.048 354 V CA -0.304 62.151 62.300 0.258 0.000 0.997 354 V CB 1.182 33.115 31.823 0.183 0.000 0.987 354 V HN 0.793 nan 8.190 nan 0.000 0.477 355 D N 5.140 125.533 120.400 -0.012 0.000 2.342 355 D HA 0.156 4.892 4.640 0.160 0.000 0.260 355 D C 0.706 176.901 176.300 -0.175 0.000 1.278 355 D CA 0.225 54.062 54.000 -0.271 0.000 0.910 355 D CB 0.314 40.762 40.800 -0.587 0.000 1.079 355 D HN 0.717 nan 8.370 nan 0.000 0.496 359 P HA -0.128 nan 4.420 nan 0.000 0.229 359 P C 1.000 178.275 177.300 -0.040 0.000 1.150 359 P CA 0.995 64.042 63.100 -0.089 0.000 0.765 359 P CB 0.155 31.799 31.700 -0.093 0.000 0.783 360 S N -1.708 113.962 115.700 -0.049 0.000 2.650 360 S HA 0.082 4.648 4.470 0.160 0.000 0.219 360 S C 0.415 175.001 174.600 -0.022 0.000 0.960 360 S CA -0.085 58.100 58.200 -0.024 0.000 0.925 360 S CB -0.952 62.228 63.200 -0.034 0.000 0.775 360 S HN 0.030 nan 8.310 nan 0.000 0.525 361 L N 1.607 122.803 121.223 -0.046 0.000 2.362 361 L HA 0.647 5.083 4.340 0.160 0.000 0.275 361 L C -1.012 175.865 176.870 0.011 0.000 0.998 361 L CA -0.984 53.823 54.840 -0.055 0.000 0.820 361 L CB 2.170 44.129 42.059 -0.166 0.000 1.270 361 L HN -0.054 nan 8.230 nan 0.000 0.415 362 V N 1.674 121.634 119.914 0.077 0.000 2.459 362 V HA 0.534 4.750 4.120 0.160 0.000 0.295 362 V C -0.275 175.897 176.094 0.131 0.000 1.029 362 V CA -0.427 61.974 62.300 0.168 0.000 0.874 362 V CB 1.700 33.696 31.823 0.288 0.000 0.985 362 V HN 0.891 nan 8.190 nan 0.000 0.438 363 C N 3.163 122.580 119.300 0.196 0.000 2.971 363 C HA 0.634 5.190 4.460 0.160 0.000 0.310 363 C C 0.133 175.237 174.990 0.190 0.000 1.285 363 C CA -1.041 58.066 59.018 0.149 0.000 1.593 363 C CB 1.755 29.580 27.740 0.141 0.000 2.076 363 C HN 0.583 nan 8.230 nan 0.000 0.472 364 V N 2.236 122.153 119.914 0.006 0.000 2.529 364 V HA 0.470 4.686 4.120 0.160 0.000 0.292 364 V C 0.621 176.791 176.094 0.127 0.000 1.028 364 V CA 0.830 63.111 62.300 -0.031 0.000 1.074 364 V CB 0.296 31.800 31.823 -0.531 0.000 0.958 364 V HN 1.136 nan 8.190 nan 0.000 0.481 365 A N 4.575 127.506 122.820 0.185 0.000 2.566 365 A HA 0.913 5.329 4.320 0.160 0.000 0.292 365 A C -0.543 177.076 177.584 0.058 0.000 1.112 365 A CA -0.577 51.438 52.037 -0.037 0.000 0.707 365 A CB 2.141 20.951 19.000 -0.318 0.000 1.302 365 A HN 0.661 nan 8.150 nan 0.000 0.409 366 S N -0.844 114.823 115.700 -0.056 0.000 2.599 366 S HA 0.606 5.172 4.470 0.160 0.000 0.287 366 S C -0.771 173.824 174.600 -0.007 0.000 1.105 366 S CA -0.522 57.685 58.200 0.012 0.000 0.899 366 S CB 1.780 64.998 63.200 0.030 0.000 1.100 366 S HN 0.757 nan 8.310 nan 0.000 0.482 367 V N 2.694 122.615 119.914 0.011 0.000 2.455 367 V HA 0.300 4.516 4.120 0.160 0.000 0.273 367 V C 1.196 177.316 176.094 0.043 0.000 1.045 367 V CA 0.064 62.376 62.300 0.021 0.000 0.976 367 V CB 0.638 32.450 31.823 -0.019 0.000 0.993 367 V HN 1.161 nan 8.190 nan 0.000 0.475 368 T N -1.009 113.569 114.554 0.040 0.000 3.040 368 T HA 0.270 4.715 4.350 0.160 0.000 0.266 368 T C -0.013 174.739 174.700 0.086 0.000 1.005 368 T CA -0.178 61.964 62.100 0.070 0.000 0.906 368 T CB 0.275 69.194 68.868 0.086 0.000 1.082 368 T HN 0.556 nan 8.240 nan 0.000 0.531 369 D N 0.277 120.727 120.400 0.083 0.000 2.836 369 D HA 0.460 5.196 4.640 0.160 0.000 0.215 369 D C -1.775 174.697 176.300 0.286 0.000 1.255 369 D CA -0.339 53.792 54.000 0.219 0.000 0.822 369 D CB 2.541 43.478 40.800 0.228 0.000 1.656 369 D HN 0.022 nan 8.370 nan 0.000 0.511 370 V N 2.733 122.894 119.914 0.411 0.000 2.525 370 V HA 0.610 4.826 4.120 0.160 0.000 0.299 370 V C -0.518 175.871 176.094 0.493 0.000 1.034 370 V CA -0.679 61.879 62.300 0.430 0.000 0.863 370 V CB 1.949 33.939 31.823 0.279 0.000 0.999 370 V HN 0.434 nan 8.190 nan 0.000 0.423 371 V N 4.017 124.245 119.914 0.524 0.000 2.567 371 V HA 0.441 4.657 4.120 0.160 0.000 0.298 371 V C 0.282 176.557 176.094 0.302 0.000 1.047 371 V CA -0.534 62.021 62.300 0.424 0.000 0.880 371 V CB 1.327 33.391 31.823 0.403 0.000 1.009 371 V HN 1.005 nan 8.190 nan 0.000 0.429 372 D N 3.065 123.618 120.400 0.255 0.000 3.910 372 D HA -0.293 4.443 4.640 0.160 0.000 0.153 372 D C 1.350 177.771 176.300 0.200 0.000 0.802 372 D CA 2.269 56.391 54.000 0.203 0.000 1.009 372 D CB -0.540 40.361 40.800 0.168 0.000 0.453 372 D HN 0.641 nan 8.370 nan 0.000 0.422 373 S N 1.083 116.883 115.700 0.167 0.000 2.593 373 S HA 0.101 4.667 4.470 0.160 0.000 0.217 373 S C 0.834 175.531 174.600 0.161 0.000 0.966 373 S CA 0.220 58.513 58.200 0.156 0.000 0.914 373 S CB 0.439 63.706 63.200 0.113 0.000 0.776 373 S HN 0.174 nan 8.310 nan 0.000 0.523 374 R N 0.344 120.965 120.500 0.202 0.000 2.892 374 R HA 0.699 5.135 4.340 0.160 0.000 0.265 374 R C -1.204 175.338 176.300 0.403 0.000 1.025 374 R CA -0.796 55.406 56.100 0.171 0.000 0.982 374 R CB 1.439 31.838 30.300 0.164 0.000 1.185 374 R HN 0.273 nan 8.270 nan 0.000 0.484 375 F N -1.017 119.086 119.950 0.255 0.000 2.645 375 F HA 0.545 5.169 4.527 0.161 0.000 0.310 375 F C -1.556 174.093 175.800 -0.252 0.000 1.102 375 F CA -1.518 56.534 58.000 0.087 0.000 0.952 375 F CB 0.883 39.849 39.000 -0.057 0.000 1.326 375 F HN 0.198 nan 8.300 nan 0.000 0.456 376 L N 2.871 123.855 121.223 -0.399 0.000 2.264 376 L HA 0.679 5.115 4.340 0.160 0.000 0.289 376 L C -0.969 175.691 176.870 -0.350 0.000 1.044 376 L CA -0.656 53.681 54.840 -0.838 0.000 0.807 376 L CB 1.390 42.758 42.059 -1.151 0.000 1.192 376 L HN 0.602 nan 8.230 nan 0.000 0.425 377 V N 5.823 125.464 119.914 -0.455 0.000 2.406 377 V HA 0.260 4.476 4.120 0.160 0.000 0.272 377 V C -0.041 175.757 176.094 -0.494 0.000 1.043 377 V CA -0.457 61.563 62.300 -0.467 0.000 0.915 377 V CB 0.602 31.955 31.823 -0.784 0.000 0.988 377 V HN 0.793 nan 8.190 nan 0.000 0.466 378 H N 5.007 123.813 119.070 -0.441 0.000 2.466 378 H HA 0.487 5.139 4.556 0.160 0.000 0.338 378 H C -1.266 173.859 175.328 -0.339 0.000 1.091 378 H CA -1.024 54.851 56.048 -0.289 0.000 1.207 378 H CB 1.178 30.888 29.762 -0.087 0.000 1.466 378 H HN 0.496 nan 8.280 nan 0.000 0.493 379 F N 3.187 123.214 119.950 0.128 0.000 2.424 379 F HA 0.073 4.695 4.527 0.159 0.000 0.356 379 F C 0.477 176.208 175.800 -0.116 0.000 1.110 379 F CA -0.583 57.428 58.000 0.019 0.000 1.161 379 F CB 0.504 39.526 39.000 0.037 0.000 1.115 379 F HN 0.563 nan 8.300 nan 0.000 0.507 380 D N 3.185 123.578 120.400 -0.011 0.000 2.493 380 D HA 0.000 4.736 4.640 0.160 0.000 0.240 380 D C 0.522 176.873 176.300 0.085 0.000 1.142 380 D CA 0.881 54.843 54.000 -0.063 0.000 0.872 380 D CB 0.139 40.964 40.800 0.043 0.000 1.173 380 D HN 0.469 nan 8.370 nan 0.000 0.467 381 N N 0.307 119.038 118.700 0.052 0.000 2.800 381 N HA -0.175 4.661 4.740 0.160 0.000 0.250 381 N C -0.891 174.566 175.510 -0.088 0.000 1.078 381 N CA 0.722 53.750 53.050 -0.036 0.000 0.804 381 N CB -0.809 37.562 38.487 -0.195 0.000 1.135 381 N HN 0.484 nan 8.380 nan 0.000 0.565 382 W N 0.186 121.611 121.300 0.207 0.000 2.869 382 W HA 0.408 5.164 4.660 0.160 0.000 0.345 382 W C 0.777 177.482 176.519 0.310 0.000 1.191 382 W CA -0.445 57.041 57.345 0.236 0.000 1.104 382 W CB 0.541 30.134 29.460 0.222 0.000 1.471 382 W HN -0.216 nan 8.180 nan 0.000 0.612 383 D N 0.929 121.686 120.400 0.595 0.000 2.368 383 D HA -0.079 4.657 4.640 0.160 0.000 0.240 383 D C 1.127 177.632 176.300 0.341 0.000 1.169 383 D CA 0.511 54.743 54.000 0.386 0.000 0.906 383 D CB 0.762 41.763 40.800 0.334 0.000 1.187 383 D HN 0.274 nan 8.370 nan 0.000 0.435 384 D N 0.331 120.836 120.400 0.174 0.000 2.348 384 D HA -0.116 4.619 4.640 0.160 0.000 0.216 384 D C 1.153 177.514 176.300 0.102 0.000 0.970 384 D CA 0.668 54.724 54.000 0.094 0.000 0.889 384 D CB -0.258 40.557 40.800 0.026 0.000 0.912 384 D HN 0.211 nan 8.370 nan 0.000 0.524 385 T N -0.294 114.291 114.554 0.051 0.000 2.822 385 T HA -0.194 4.251 4.350 0.160 0.000 0.270 385 T C 0.753 175.259 174.700 -0.323 0.000 1.064 385 T CA 1.192 63.150 62.100 -0.236 0.000 1.131 385 T CB -0.359 68.285 68.868 -0.373 0.000 0.858 385 T HN 0.337 nan 8.240 nan 0.000 0.483 386 Y N 0.543 120.879 120.300 0.060 0.000 2.458 386 Y HA 0.261 4.907 4.550 0.161 0.000 0.256 386 Y C 0.726 176.801 175.900 0.291 0.000 1.159 386 Y CA -0.988 57.151 58.100 0.065 0.000 1.261 386 Y CB 0.145 38.514 38.460 -0.153 0.000 1.119 386 Y HN 0.087 nan 8.280 nan 0.000 0.524 387 D N 0.257 120.851 120.400 0.323 0.000 2.361 387 D HA 0.159 4.895 4.640 0.160 0.000 0.239 387 D C -0.556 175.842 176.300 0.163 0.000 1.200 387 D CA 0.566 54.662 54.000 0.160 0.000 0.915 387 D CB 0.468 41.264 40.800 -0.006 0.000 1.170 387 D HN 0.226 nan 8.370 nan 0.000 0.444 388 Y N -2.964 117.316 120.300 -0.034 0.000 2.558 388 Y HA 0.488 5.133 4.550 0.158 0.000 0.333 388 Y C -1.570 174.218 175.900 -0.187 0.000 1.125 388 Y CA -1.659 56.412 58.100 -0.048 0.000 1.039 388 Y CB 0.209 38.688 38.460 0.031 0.000 1.331 388 Y HN 0.263 nan 8.280 nan 0.000 0.456 389 W N 2.547 123.912 121.300 0.108 0.000 2.218 389 W HA 0.559 5.321 4.660 0.169 0.000 0.326 389 W C 0.080 176.551 176.519 -0.080 0.000 1.276 389 W CA 0.370 57.690 57.345 -0.040 0.000 1.210 389 W CB 1.353 30.788 29.460 -0.042 0.000 1.143 389 W HN 1.014 nan 8.180 nan 0.000 0.563 390 C N 0.724 119.915 119.300 -0.183 0.000 3.293 390 C HA 0.666 5.221 4.460 0.160 0.000 0.362 390 C C -0.745 173.782 174.990 -0.772 0.000 1.539 390 C CA -1.024 57.791 59.018 -0.338 0.000 1.201 390 C CB 1.374 29.009 27.740 -0.174 0.000 1.770 390 C HN 0.720 nan 8.230 nan 0.000 0.440 391 D N -0.006 120.075 120.400 -0.531 0.000 2.467 391 D HA 0.478 5.213 4.640 0.160 0.000 0.245 391 D C -2.144 173.999 176.300 -0.261 0.000 1.038 391 D CA -1.076 52.686 54.000 -0.397 0.000 1.038 391 D CB 1.417 42.139 40.800 -0.131 0.000 1.278 391 D HN 0.318 nan 8.370 nan 0.000 0.564 392 P HA -0.133 nan 4.420 nan 0.000 0.221 392 P C 1.288 178.623 177.300 0.059 0.000 1.145 392 P CA 1.219 64.304 63.100 -0.024 0.000 0.795 392 P CB -0.081 31.714 31.700 0.158 0.000 0.775 393 S N -2.088 113.624 115.700 0.021 0.000 2.631 393 S HA 0.072 4.638 4.470 0.160 0.000 0.217 393 S C 0.983 175.540 174.600 -0.073 0.000 0.958 393 S CA -0.367 57.840 58.200 0.013 0.000 0.920 393 S CB -0.975 62.235 63.200 0.017 0.000 0.776 393 S HN 0.057 nan 8.310 nan 0.000 0.517 394 S N 3.574 119.218 115.700 -0.094 0.000 2.537 394 S HA 0.187 4.753 4.470 0.160 0.000 0.286 394 S C -1.260 173.176 174.600 -0.273 0.000 1.299 394 S CA -1.010 57.087 58.200 -0.172 0.000 1.067 394 S CB 0.750 63.904 63.200 -0.077 0.000 0.864 394 S HN 0.324 nan 8.310 nan 0.000 0.494 395 P HA 0.064 nan 4.420 nan 0.000 0.249 395 P C 0.130 177.076 177.300 -0.590 0.000 1.229 395 P CA 0.598 63.313 63.100 -0.643 0.000 0.788 395 P CB -0.190 30.833 31.700 -1.128 0.000 1.072 396 Y N 0.600 120.777 120.300 -0.205 0.000 2.482 396 Y HA 0.220 4.865 4.550 0.159 0.000 0.270 396 Y C 1.580 177.337 175.900 -0.239 0.000 1.152 396 Y CA -0.667 57.343 58.100 -0.150 0.000 1.292 396 Y CB 0.104 38.540 38.460 -0.039 0.000 1.070 396 Y HN -0.062 nan 8.280 nan 0.000 0.528 397 I N -2.579 117.823 120.570 -0.280 0.000 2.603 397 I HA 0.594 4.859 4.170 0.160 0.000 0.300 397 I C -0.753 174.961 176.117 -0.672 0.000 1.017 397 I CA -0.862 60.313 61.300 -0.209 0.000 1.098 397 I CB 2.030 40.179 38.000 0.248 0.000 1.279 397 I HN -0.139 nan 8.210 nan 0.000 0.437 398 H N 2.205 121.156 119.070 -0.197 0.000 3.016 398 H HA 0.488 5.140 4.556 0.160 0.000 0.362 398 H C -2.781 172.028 175.328 -0.865 0.000 1.233 398 H CA -1.577 54.011 56.048 -0.767 0.000 1.124 398 H CB 2.295 31.419 29.762 -1.063 0.000 1.850 398 H HN 0.441 nan 8.280 nan 0.000 0.549 399 P HA -0.008 nan 4.420 nan 0.000 0.272 399 P C 0.228 177.378 177.300 -0.250 0.000 1.240 399 P CA -0.359 62.323 63.100 -0.698 0.000 0.791 399 P CB 0.911 32.278 31.700 -0.556 0.000 0.978 400 V N 1.460 121.170 119.914 -0.340 0.000 2.617 400 V HA 0.199 4.415 4.120 0.160 0.000 0.304 400 V C 1.775 177.706 176.094 -0.272 0.000 1.040 400 V CA 2.230 64.166 62.300 -0.606 0.000 1.149 400 V CB -0.583 30.610 31.823 -1.049 0.000 0.914 400 V HN 1.086 nan 8.190 nan 0.000 0.487 401 G N 4.371 113.137 108.800 -0.056 0.000 2.175 401 G HA2 -0.315 3.741 3.960 0.160 0.000 0.244 401 G HA3 -0.315 3.741 3.960 0.160 0.000 0.244 401 G C 0.470 175.455 174.900 0.142 0.000 0.982 401 G CA 0.553 45.715 45.100 0.103 0.000 0.641 401 G HN 0.917 nan 8.290 nan 0.000 0.527 402 W N 0.165 121.459 121.300 -0.011 0.000 2.436 402 W HA 0.093 4.850 4.660 0.161 0.000 0.284 402 W C 2.453 178.960 176.519 -0.021 0.000 1.225 402 W CA 2.053 59.366 57.345 -0.054 0.000 1.271 402 W CB -0.372 29.023 29.460 -0.108 0.000 1.114 402 W HN 0.297 nan 8.180 nan 0.000 0.559 403 C N 0.108 119.543 119.300 0.226 0.000 2.462 403 C HA -0.183 4.373 4.460 0.160 0.000 0.278 403 C C 2.639 177.575 174.990 -0.089 0.000 1.253 403 C CA 1.642 60.699 59.018 0.065 0.000 1.713 403 C CB -1.153 26.719 27.740 0.221 0.000 2.049 403 C HN 0.407 nan 8.230 nan 0.000 0.477 404 Q N 0.295 120.104 119.800 0.014 0.000 2.124 404 Q HA -0.225 4.211 4.340 0.160 0.000 0.202 404 Q C 2.200 178.147 176.000 -0.088 0.000 0.977 404 Q CA 1.525 57.322 55.803 -0.009 0.000 0.850 404 Q CB -0.172 28.603 28.738 0.062 0.000 0.901 404 Q HN 0.616 nan 8.270 nan 0.000 0.429 405 K N 0.009 120.325 120.400 -0.140 0.000 2.217 405 K HA -0.161 4.254 4.320 0.160 0.000 0.202 405 K C 1.907 178.334 176.600 -0.289 0.000 1.051 405 K CA 0.911 57.088 56.287 -0.182 0.000 0.952 405 K CB 0.269 32.667 32.500 -0.171 0.000 0.736 405 K HN -0.022 nan 8.250 nan 0.000 0.453 406 Q N -1.253 118.266 119.800 -0.467 0.000 2.391 406 Q HA 0.104 4.539 4.340 0.160 0.000 0.211 406 Q C 0.872 176.661 176.000 -0.353 0.000 0.908 406 Q CA 1.200 56.662 55.803 -0.568 0.000 0.920 406 Q CB 0.992 29.018 28.738 -1.186 0.000 1.056 406 Q HN 0.436 nan 8.270 nan 0.000 0.523 407 G N -0.336 108.308 108.800 -0.261 0.000 2.284 407 G HA2 -0.235 3.820 3.960 0.160 0.000 0.216 407 G HA3 -0.235 3.820 3.960 0.160 0.000 0.216 407 G C 0.141 174.974 174.900 -0.112 0.000 1.009 407 G CA 0.090 45.098 45.100 -0.153 0.000 0.625 407 G HN 0.230 nan 8.290 nan 0.000 0.501 408 K N 2.550 122.871 120.400 -0.132 0.000 2.202 408 K HA 0.576 4.992 4.320 0.160 0.000 0.264 408 K C -1.887 174.710 176.600 -0.005 0.000 1.010 408 K CA -1.693 54.566 56.287 -0.046 0.000 0.940 408 K CB 0.845 33.344 32.500 -0.002 0.000 0.983 408 K HN 0.219 nan 8.250 nan 0.000 0.475 409 P HA 0.149 nan 4.420 nan 0.000 0.277 409 P C -0.903 176.417 177.300 0.034 0.000 1.240 409 P CA -0.385 62.725 63.100 0.017 0.000 0.798 409 P CB 0.761 32.463 31.700 0.003 0.000 0.979 410 L N 1.867 123.100 121.223 0.016 0.000 2.272 410 L HA 0.260 4.695 4.340 0.160 0.000 0.289 410 L C 0.118 176.915 176.870 -0.121 0.000 1.032 410 L CA -0.353 54.475 54.840 -0.020 0.000 0.810 410 L CB 0.989 43.030 42.059 -0.029 0.000 1.205 410 L HN 0.351 nan 8.230 nan 0.000 0.422 411 T N 6.535 121.023 114.554 -0.109 0.000 2.779 411 T HA 0.251 4.697 4.350 0.160 0.000 0.296 411 T C -2.290 172.239 174.700 -0.285 0.000 0.938 411 T CA -0.751 61.272 62.100 -0.129 0.000 1.119 411 T CB 0.644 69.475 68.868 -0.062 0.000 0.891 411 T HN 0.428 nan 8.240 nan 0.000 0.526 412 P HA 0.389 nan 4.420 nan 0.000 0.280 412 P C -2.798 174.239 177.300 -0.440 0.000 1.272 412 P CA -2.252 60.362 63.100 -0.809 0.000 0.819 412 P CB -0.244 30.958 31.700 -0.830 0.000 1.122 413 P HA 0.022 nan 4.420 nan 0.000 0.266 413 P C -0.041 176.996 177.300 -0.438 0.000 1.186 413 P CA 0.385 63.269 63.100 -0.360 0.000 0.767 413 P CB 0.078 31.577 31.700 -0.334 0.000 0.820 414 Q N 2.288 121.518 119.800 -0.951 0.000 2.349 414 Q HA -0.013 4.423 4.340 0.160 0.000 0.287 414 Q C 0.105 175.868 176.000 -0.396 0.000 1.044 414 Q CA 0.839 56.101 55.803 -0.902 0.000 0.918 414 Q CB -0.454 27.347 28.738 -1.562 0.000 1.242 414 Q HN 0.393 nan 8.270 nan 0.000 0.405 415 D N 1.623 121.880 120.400 -0.239 0.000 2.837 415 D HA -0.287 4.448 4.640 0.160 0.000 0.230 415 D C -1.136 175.136 176.300 -0.046 0.000 1.152 415 D CA 0.791 54.717 54.000 -0.123 0.000 0.736 415 D CB -1.731 38.992 40.800 -0.127 0.000 1.084 415 D HN 0.558 nan 8.370 nan 0.000 0.429 416 Y N 1.355 121.564 120.300 -0.152 0.000 2.319 416 Y HA 0.345 4.991 4.550 0.160 0.000 0.328 416 Y C -1.746 174.123 175.900 -0.051 0.000 1.133 416 Y CA -1.922 56.122 58.100 -0.093 0.000 1.265 416 Y CB 0.840 39.227 38.460 -0.122 0.000 1.218 416 Y HN -0.153 nan 8.280 nan 0.000 0.508 417 P HA 0.040 nan 4.420 nan 0.000 0.271 417 P C -1.142 176.013 177.300 -0.241 0.000 1.233 417 P CA 0.219 63.101 63.100 -0.362 0.000 0.764 417 P CB 0.547 32.008 31.700 -0.400 0.000 0.825 418 D N 3.206 123.569 120.400 -0.062 0.000 3.026 418 D HA -0.103 4.632 4.640 0.160 0.000 0.248 418 D C -1.268 175.112 176.300 0.134 0.000 1.100 418 D CA 0.081 54.095 54.000 0.024 0.000 0.855 418 D CB -0.790 40.017 40.800 0.011 0.000 1.011 418 D HN 0.330 nan 8.370 nan 0.000 0.423 419 P HA -0.168 nan 4.420 nan 0.000 0.215 419 P C 1.091 178.452 177.300 0.101 0.000 1.157 419 P CA 1.182 64.362 63.100 0.132 0.000 0.868 419 P CB 0.307 32.036 31.700 0.047 0.000 0.788 420 D N -1.024 119.416 120.400 0.066 0.000 2.264 420 D HA -0.101 4.635 4.640 0.160 0.000 0.208 420 D C 0.997 177.342 176.300 0.076 0.000 0.966 420 D CA 0.866 54.898 54.000 0.053 0.000 0.864 420 D CB -0.876 39.943 40.800 0.031 0.000 0.933 420 D HN 0.107 nan 8.370 nan 0.000 0.499 421 N N -0.045 118.714 118.700 0.098 0.000 3.209 421 N HA 0.072 4.908 4.740 0.160 0.000 0.309 421 N C -1.424 174.171 175.510 0.141 0.000 1.384 421 N CA -0.359 52.746 53.050 0.092 0.000 1.173 421 N CB -0.435 38.089 38.487 0.061 0.000 1.460 421 N HN -0.077 nan 8.380 nan 0.000 0.534 422 F N 1.244 121.184 119.950 -0.018 0.000 2.405 422 F HA 0.435 5.058 4.527 0.160 0.000 0.355 422 F C -0.349 175.394 175.800 -0.094 0.000 1.121 422 F CA -1.128 56.816 58.000 -0.093 0.000 1.112 422 F CB 0.600 39.428 39.000 -0.286 0.000 1.126 422 F HN 0.159 nan 8.300 nan 0.000 0.481 423 C N 7.710 126.536 119.300 -0.791 0.000 2.301 423 C HA 0.282 4.838 4.460 0.160 0.000 0.323 423 C C 1.148 175.727 174.990 -0.685 0.000 1.265 423 C CA -0.916 57.796 59.018 -0.509 0.000 1.503 423 C CB -0.708 26.911 27.740 -0.202 0.000 2.195 423 C HN 1.161 nan 8.230 nan 0.000 0.477 424 W N 2.278 123.331 121.300 -0.413 0.000 2.353 424 W HA -0.092 4.664 4.660 0.159 0.000 0.319 424 W C 2.272 178.758 176.519 -0.055 0.000 1.207 424 W CA 1.876 59.137 57.345 -0.140 0.000 1.291 424 W CB 0.047 29.553 29.460 0.077 0.000 1.159 424 W HN 0.853 nan 8.180 nan 0.000 0.478 425 E N 0.179 120.523 120.200 0.240 0.000 2.171 425 E HA -0.243 4.202 4.350 0.160 0.000 0.197 425 E C 1.933 178.590 176.600 0.095 0.000 0.997 425 E CA 1.271 57.752 56.400 0.135 0.000 0.810 425 E CB 0.054 29.801 29.700 0.077 0.000 0.738 425 E HN 0.013 nan 8.360 nan 0.000 0.467 426 K N -0.617 119.817 120.400 0.057 0.000 2.314 426 K HA -0.080 4.335 4.320 0.160 0.000 0.198 426 K C 1.758 178.420 176.600 0.103 0.000 1.045 426 K CA 0.423 56.739 56.287 0.049 0.000 0.988 426 K CB -0.211 32.297 32.500 0.014 0.000 0.783 426 K HN 0.259 nan 8.250 nan 0.000 0.484 427 Y N 2.045 122.314 120.300 -0.051 0.000 2.220 427 Y HA -0.063 4.582 4.550 0.159 0.000 0.291 427 Y C 1.936 177.914 175.900 0.131 0.000 1.129 427 Y CA 0.999 59.111 58.100 0.019 0.000 1.161 427 Y CB -0.358 38.044 38.460 -0.097 0.000 0.997 427 Y HN -0.140 nan 8.280 nan 0.000 0.522 428 L N 0.030 121.343 121.223 0.149 0.000 2.012 428 L HA -0.241 4.195 4.340 0.160 0.000 0.210 428 L C 2.577 179.438 176.870 -0.016 0.000 1.073 428 L CA 2.084 56.956 54.840 0.053 0.000 0.748 428 L CB -0.609 41.522 42.059 0.120 0.000 0.891 428 L HN 0.265 nan 8.230 nan 0.000 0.431 429 E N 0.242 120.450 120.200 0.014 0.000 2.051 429 E HA -0.299 4.147 4.350 0.160 0.000 0.192 429 E C 2.048 178.641 176.600 -0.012 0.000 0.991 429 E CA 1.478 57.879 56.400 0.003 0.000 0.799 429 E CB 0.108 29.819 29.700 0.018 0.000 0.748 429 E HN 0.406 nan 8.360 nan 0.000 0.449 430 E N -0.090 120.106 120.200 -0.008 0.000 2.118 430 E HA -0.166 4.280 4.350 0.160 0.000 0.195 430 E C 1.684 178.250 176.600 -0.057 0.000 0.992 430 E CA 2.160 58.555 56.400 -0.008 0.000 0.804 430 E CB -0.167 29.564 29.700 0.052 0.000 0.741 430 E HN 0.313 nan 8.360 nan 0.000 0.458 431 T N -3.444 111.024 114.554 -0.144 0.000 3.122 431 T HA 0.308 4.754 4.350 0.160 0.000 0.250 431 T C 1.305 175.949 174.700 -0.093 0.000 1.067 431 T CA 0.171 62.173 62.100 -0.163 0.000 0.966 431 T CB 0.191 68.844 68.868 -0.358 0.000 1.002 431 T HN 0.379 nan 8.240 nan 0.000 0.542 432 G N 1.162 109.924 108.800 -0.064 0.000 2.305 432 G HA2 0.017 4.072 3.960 0.160 0.000 0.287 432 G HA3 0.017 4.072 3.960 0.160 0.000 0.287 432 G C 0.163 175.039 174.900 -0.041 0.000 1.036 432 G CA 0.009 45.085 45.100 -0.039 0.000 0.887 432 G HN 1.207 nan 8.290 nan 0.000 0.505 433 A N -0.638 122.151 122.820 -0.052 0.000 2.356 433 A HA 0.958 5.374 4.320 0.160 0.000 0.323 433 A C 0.384 177.946 177.584 -0.037 0.000 1.119 433 A CA 0.459 52.470 52.037 -0.043 0.000 0.790 433 A CB 1.516 20.489 19.000 -0.045 0.000 1.273 433 A HN 1.865 nan 8.150 nan 0.000 0.452 434 S N 0.610 116.281 115.700 -0.049 0.000 2.549 434 S HA 0.758 5.324 4.470 0.160 0.000 0.297 434 S C 0.092 174.627 174.600 -0.108 0.000 1.115 434 S CA -0.066 58.093 58.200 -0.068 0.000 1.059 434 S CB 1.513 64.671 63.200 -0.070 0.000 1.046 434 S HN 1.863 nan 8.310 nan 0.000 0.506 435 A N 2.362 125.093 122.820 -0.149 0.000 2.425 435 A HA 0.530 4.946 4.320 0.160 0.000 0.249 435 A C 0.274 177.715 177.584 -0.237 0.000 1.084 435 A CA -0.660 51.239 52.037 -0.230 0.000 0.781 435 A CB -0.132 18.683 19.000 -0.309 0.000 1.019 435 A HN 1.023 nan 8.150 nan 0.000 0.490 436 V N 5.071 124.823 119.914 -0.270 0.000 2.557 436 V HA 0.082 4.297 4.120 0.160 0.000 0.301 436 V C -1.598 174.282 176.094 -0.358 0.000 1.026 436 V CA -0.488 61.546 62.300 -0.443 0.000 1.137 436 V CB 0.044 31.489 31.823 -0.629 0.000 0.917 436 V HN 0.852 nan 8.190 nan 0.000 0.484 437 P HA 0.119 nan 4.420 nan 0.000 0.271 437 P C 1.010 178.044 177.300 -0.443 0.000 1.216 437 P CA -0.125 62.673 63.100 -0.502 0.000 0.776 437 P CB 0.758 32.008 31.700 -0.750 0.000 0.881 438 T N -1.210 113.261 114.554 -0.138 0.000 2.833 438 T HA -0.156 4.290 4.350 0.160 0.000 0.269 438 T C 1.603 176.389 174.700 0.143 0.000 1.054 438 T CA 0.749 62.892 62.100 0.070 0.000 1.135 438 T CB -1.006 67.897 68.868 0.060 0.000 0.869 438 T HN 0.635 nan 8.240 nan 0.000 0.466 439 W N 1.875 123.232 121.300 0.096 0.000 2.468 439 W HA 0.288 5.043 4.660 0.159 0.000 0.262 439 W C 1.936 178.493 176.519 0.063 0.000 1.241 439 W CA 0.227 57.617 57.345 0.075 0.000 1.232 439 W CB -0.829 28.650 29.460 0.031 0.000 1.124 439 W HN 0.392 nan 8.180 nan 0.000 0.597 440 A N 0.967 123.494 122.820 -0.487 0.000 2.014 440 A HA 0.034 4.450 4.320 0.160 0.000 0.218 440 A C 0.508 177.999 177.584 -0.155 0.000 1.163 440 A CA 0.285 51.978 52.037 -0.573 0.000 0.652 440 A CB -1.131 17.064 19.000 -1.343 0.000 0.808 440 A HN 0.175 nan 8.150 nan 0.000 0.449 441 F N 1.884 121.829 119.950 -0.009 0.000 2.434 441 F HA 0.255 4.878 4.527 0.160 0.000 0.358 441 F C 0.596 176.477 175.800 0.134 0.000 1.136 441 F CA -0.241 57.839 58.000 0.135 0.000 1.157 441 F CB 0.711 39.755 39.000 0.073 0.000 1.167 441 F HN -0.083 nan 8.300 nan 0.000 0.539 442 K N 2.685 123.244 120.400 0.265 0.000 2.098 442 K HA 0.434 4.850 4.320 0.160 0.000 0.261 442 K C -0.479 176.214 176.600 0.154 0.000 0.987 442 K CA -0.739 55.665 56.287 0.195 0.000 0.916 442 K CB 1.966 34.562 32.500 0.159 0.000 1.039 442 K HN 0.228 nan 8.250 nan 0.000 0.455 443 V N 2.949 122.943 119.914 0.133 0.000 2.455 443 V HA 0.163 4.378 4.120 0.160 0.000 0.273 443 V C 0.799 176.943 176.094 0.083 0.000 1.045 443 V CA -0.437 61.928 62.300 0.108 0.000 0.976 443 V CB 0.348 32.236 31.823 0.108 0.000 0.993 443 V HN 0.583 nan 8.190 nan 0.000 0.475 444 R N 7.578 128.111 120.500 0.055 0.000 2.294 444 R HA 0.457 4.893 4.340 0.160 0.000 0.319 444 R C -2.529 173.848 176.300 0.128 0.000 0.984 444 R CA -1.634 54.499 56.100 0.054 0.000 0.861 444 R CB 1.576 31.860 30.300 -0.027 0.000 1.104 444 R HN 0.484 nan 8.270 nan 0.000 0.451 445 P HA 0.171 nan 4.420 nan 0.000 0.272 445 P C -2.562 174.828 177.300 0.150 0.000 1.230 445 P CA -1.288 61.880 63.100 0.115 0.000 0.788 445 P CB 0.004 31.743 31.700 0.064 0.000 0.949 446 P HA -0.020 nan 4.420 nan 0.000 0.267 446 P C 0.017 177.273 177.300 -0.073 0.000 1.200 446 P CA 0.372 63.379 63.100 -0.155 0.000 0.772 446 P CB -0.021 31.503 31.700 -0.294 0.000 0.855 447 H N -1.012 118.088 119.070 0.051 0.000 2.730 447 H HA 0.266 4.919 4.556 0.160 0.000 0.376 447 H C 0.285 175.620 175.328 0.012 0.000 1.299 447 H CA -0.407 55.683 56.048 0.070 0.000 1.447 447 H CB -0.107 29.780 29.762 0.208 0.000 1.493 447 H HN 0.179 nan 8.280 nan 0.000 0.619 448 S N 0.536 116.299 115.700 0.106 0.000 2.601 448 S HA 0.186 4.751 4.470 0.160 0.000 0.244 448 S C -0.666 173.929 174.600 -0.009 0.000 1.001 448 S CA -0.554 57.638 58.200 -0.014 0.000 0.984 448 S CB -0.471 62.669 63.200 -0.100 0.000 0.842 448 S HN 0.394 nan 8.310 nan 0.000 0.474 449 F N 2.124 122.245 119.950 0.285 0.000 2.529 449 F HA 0.297 4.920 4.527 0.159 0.000 0.365 449 F C 0.431 176.292 175.800 0.102 0.000 1.102 449 F CA -0.143 57.906 58.000 0.080 0.000 1.271 449 F CB 0.371 39.299 39.000 -0.119 0.000 1.120 449 F HN 0.020 nan 8.300 nan 0.000 0.579 450 L N 3.309 124.650 121.223 0.196 0.000 2.334 450 L HA 0.479 4.915 4.340 0.160 0.000 0.273 450 L C -0.471 176.463 176.870 0.106 0.000 1.013 450 L CA -1.423 53.492 54.840 0.125 0.000 0.816 450 L CB 1.624 43.721 42.059 0.063 0.000 1.278 450 L HN 0.193 nan 8.230 nan 0.000 0.431 451 V N 2.758 122.714 119.914 0.070 0.000 2.720 451 V HA -0.048 4.168 4.120 0.160 0.000 0.307 451 V C 0.251 176.370 176.094 0.041 0.000 1.071 451 V CA 0.593 62.915 62.300 0.037 0.000 1.199 451 V CB -0.326 31.506 31.823 0.016 0.000 0.900 451 V HN 1.058 nan 8.190 nan 0.000 0.494 455 L N -2.261 119.168 121.223 0.344 0.000 2.963 455 L HA 0.599 5.035 4.340 0.160 0.000 0.273 455 L C -1.543 175.567 176.870 0.400 0.000 1.078 455 L CA -0.742 54.267 54.840 0.281 0.000 0.970 455 L CB 0.940 43.201 42.059 0.338 0.000 1.564 455 L HN 0.606 nan 8.230 nan 0.000 0.381 456 E N 0.080 120.465 120.200 0.307 0.000 2.195 456 E HA 0.851 5.297 4.350 0.160 0.000 0.271 456 E C -1.153 175.573 176.600 0.209 0.000 0.923 456 E CA -0.873 55.718 56.400 0.320 0.000 0.790 456 E CB 2.110 32.014 29.700 0.339 0.000 1.155 456 E HN 0.944 nan 8.360 nan 0.000 0.402 457 A N 1.632 124.595 122.820 0.239 0.000 2.488 457 A HA 0.454 4.870 4.320 0.160 0.000 0.298 457 A C -0.531 177.193 177.584 0.234 0.000 1.044 457 A CA -0.867 51.297 52.037 0.211 0.000 0.693 457 A CB 1.197 20.317 19.000 0.200 0.000 1.272 457 A HN 0.501 nan 8.150 nan 0.000 0.402 458 V N 0.439 120.424 119.914 0.118 0.000 2.655 458 V HA 0.345 4.560 4.120 0.160 0.000 0.300 458 V C 0.053 176.173 176.094 0.043 0.000 1.044 458 V CA -0.087 62.225 62.300 0.020 0.000 1.095 458 V CB 1.014 32.817 31.823 -0.033 0.000 0.952 458 V HN 0.796 nan 8.190 nan 0.000 0.485 459 D N 4.313 124.619 120.400 -0.157 0.000 2.339 459 D HA 0.179 4.915 4.640 0.160 0.000 0.256 459 D C 1.222 177.357 176.300 -0.275 0.000 1.214 459 D CA 0.027 53.832 54.000 -0.325 0.000 0.877 459 D CB 1.005 41.410 40.800 -0.657 0.000 1.111 459 D HN 0.690 nan 8.370 nan 0.000 0.478 460 R N 2.858 123.167 120.500 -0.317 0.000 2.237 460 R HA -0.043 4.393 4.340 0.160 0.000 0.219 460 R C 1.677 177.834 176.300 -0.239 0.000 1.080 460 R CA 0.713 56.623 56.100 -0.317 0.000 0.995 460 R CB 0.298 30.306 30.300 -0.488 0.000 0.875 460 R HN 0.372 nan 8.270 nan 0.000 0.462 461 R N -0.037 120.302 120.500 -0.268 0.000 2.161 461 R HA 0.035 4.471 4.340 0.160 0.000 0.213 461 R C 0.673 176.856 176.300 -0.196 0.000 1.055 461 R CA 0.700 56.665 56.100 -0.225 0.000 0.996 461 R CB 0.058 30.186 30.300 -0.286 0.000 0.901 461 R HN 0.147 nan 8.270 nan 0.000 0.456 462 N N -0.089 118.474 118.700 -0.228 0.000 2.653 462 N HA 0.153 4.989 4.740 0.160 0.000 0.261 462 N C -2.487 172.908 175.510 -0.192 0.000 1.216 462 N CA -1.459 51.489 53.050 -0.170 0.000 0.784 462 N CB 1.500 39.877 38.487 -0.183 0.000 1.327 462 N HN -0.248 nan 8.380 nan 0.000 0.539 463 P HA -0.038 nan 4.420 nan 0.000 0.231 463 P C 0.939 177.919 177.300 -0.534 0.000 1.158 463 P CA 0.557 63.541 63.100 -0.194 0.000 0.763 463 P CB 0.210 31.922 31.700 0.020 0.000 0.805 464 A N -1.039 121.436 122.820 -0.575 0.000 2.067 464 A HA -0.052 4.364 4.320 0.160 0.000 0.219 464 A C 0.994 178.291 177.584 -0.479 0.000 1.158 464 A CA 0.881 52.398 52.037 -0.866 0.000 0.661 464 A CB -0.857 17.941 19.000 -0.335 0.000 0.801 464 A HN 0.177 nan 8.150 nan 0.000 0.452 465 L N 0.053 121.089 121.223 -0.311 0.000 2.322 465 L HA 0.556 4.992 4.340 0.160 0.000 0.279 465 L C -0.672 176.094 176.870 -0.175 0.000 1.036 465 L CA -0.447 54.273 54.840 -0.199 0.000 0.807 465 L CB 1.646 43.549 42.059 -0.261 0.000 1.226 465 L HN 0.108 nan 8.230 nan 0.000 0.433 466 I N 2.599 123.124 120.570 -0.074 0.000 2.509 466 I HA 0.491 4.757 4.170 0.160 0.000 0.293 466 I C -0.318 175.761 176.117 -0.064 0.000 1.020 466 I CA -0.573 60.689 61.300 -0.064 0.000 1.088 466 I CB 2.022 39.994 38.000 -0.048 0.000 1.267 466 I HN 0.592 nan 8.210 nan 0.000 0.430 467 R N 3.732 124.208 120.500 -0.040 0.000 2.854 467 R HA 0.620 5.056 4.340 0.160 0.000 0.271 467 R C -1.122 175.268 176.300 0.150 0.000 0.996 467 R CA -1.079 54.989 56.100 -0.053 0.000 0.961 467 R CB 2.423 32.550 30.300 -0.289 0.000 1.182 467 R HN 0.261 nan 8.270 nan 0.000 0.479 468 V N 1.894 121.842 119.914 0.057 0.000 2.599 468 V HA 0.256 4.472 4.120 0.160 0.000 0.300 468 V C 0.324 176.628 176.094 0.350 0.000 1.034 468 V CA 0.604 63.005 62.300 0.169 0.000 1.115 468 V CB 0.652 32.373 31.823 -0.169 0.000 0.934 468 V HN 0.923 nan 8.190 nan 0.000 0.485 469 A N 4.519 127.590 122.820 0.419 0.000 2.564 469 A HA 0.924 5.340 4.320 0.160 0.000 0.288 469 A C -0.579 177.185 177.584 0.300 0.000 1.164 469 A CA -0.588 51.633 52.037 0.307 0.000 0.712 469 A CB 2.173 21.254 19.000 0.136 0.000 1.303 469 A HN 0.659 nan 8.150 nan 0.000 0.418 470 S N -0.865 114.943 115.700 0.179 0.000 2.546 470 S HA 0.536 5.102 4.470 0.160 0.000 0.274 470 S C -0.974 173.630 174.600 0.006 0.000 1.121 470 S CA -0.466 57.832 58.200 0.162 0.000 0.887 470 S CB 1.794 65.126 63.200 0.220 0.000 1.094 470 S HN 0.808 nan 8.310 nan 0.000 0.474 471 V N 3.018 122.924 119.914 -0.013 0.000 2.405 471 V HA 0.174 4.390 4.120 0.160 0.000 0.264 471 V C 1.197 177.234 176.094 -0.095 0.000 1.048 471 V CA 0.187 62.421 62.300 -0.110 0.000 0.966 471 V CB 0.809 32.603 31.823 -0.049 0.000 1.015 471 V HN 0.981 nan 8.190 nan 0.000 0.477 472 E N 3.462 123.553 120.200 -0.182 0.000 2.216 472 E HA 0.054 4.500 4.350 0.160 0.000 0.192 472 E C 0.371 176.862 176.600 -0.182 0.000 0.973 472 E CA 0.706 57.005 56.400 -0.169 0.000 0.851 472 E CB 0.392 29.971 29.700 -0.201 0.000 0.804 472 E HN 0.791 nan 8.360 nan 0.000 0.477 473 D N -1.294 118.955 120.400 -0.251 0.000 2.639 473 D HA 0.327 5.063 4.640 0.160 0.000 0.271 473 D C -1.639 174.639 176.300 -0.037 0.000 1.254 473 D CA -0.310 53.610 54.000 -0.133 0.000 0.810 473 D CB 2.043 42.766 40.800 -0.128 0.000 1.351 473 D HN -0.049 nan 8.370 nan 0.000 0.427 474 V N -1.632 118.413 119.914 0.218 0.000 2.925 474 V HA 0.836 5.052 4.120 0.160 0.000 0.311 474 V C -0.555 175.766 176.094 0.379 0.000 1.104 474 V CA -0.602 61.911 62.300 0.354 0.000 0.954 474 V CB 1.932 33.942 31.823 0.311 0.000 1.022 474 V HN 0.562 nan 8.190 nan 0.000 0.427 475 E N 1.336 121.764 120.200 0.379 0.000 2.370 475 E HA 0.398 4.844 4.350 0.160 0.000 0.259 475 E C -0.270 176.342 176.600 0.019 0.000 0.947 475 E CA -0.756 55.713 56.400 0.116 0.000 0.809 475 E CB 1.594 31.280 29.700 -0.024 0.000 1.300 475 E HN 0.787 nan 8.360 nan 0.000 0.419 476 D N 0.201 120.494 120.400 -0.177 0.000 2.116 476 D HA -0.159 4.577 4.640 0.160 0.000 0.193 476 D C 0.972 176.951 176.300 -0.534 0.000 0.998 476 D CA 1.590 55.300 54.000 -0.482 0.000 0.836 476 D CB 0.081 40.502 40.800 -0.632 0.000 0.951 476 D HN 0.351 nan 8.370 nan 0.000 0.449 477 H N -1.241 117.908 119.070 0.133 0.000 2.923 477 H HA 0.364 5.015 4.556 0.160 0.000 0.268 477 H C 0.160 175.636 175.328 0.247 0.000 1.148 477 H CA -0.065 56.108 56.048 0.208 0.000 1.146 477 H CB 1.215 30.969 29.762 -0.014 0.000 1.607 477 H HN 0.002 nan 8.280 nan 0.000 0.566 478 R N 0.982 121.696 120.500 0.358 0.000 2.771 478 R HA 0.551 4.986 4.340 0.160 0.000 0.274 478 R C -0.448 176.025 176.300 0.289 0.000 0.987 478 R CA -0.822 55.438 56.100 0.267 0.000 0.908 478 R CB 3.038 33.508 30.300 0.285 0.000 1.213 478 R HN 0.066 nan 8.270 nan 0.000 0.468 479 I N -2.131 118.468 120.570 0.047 0.000 2.740 479 I HA 0.551 4.817 4.170 0.160 0.000 0.303 479 I C -0.766 175.123 176.117 -0.381 0.000 1.044 479 I CA -0.998 60.210 61.300 -0.152 0.000 1.064 479 I CB 2.305 39.991 38.000 -0.523 0.000 1.249 479 I HN 0.321 nan 8.210 nan 0.000 0.433 480 K N 5.194 125.096 120.400 -0.829 0.000 2.240 480 K HA 0.488 4.904 4.320 0.160 0.000 0.271 480 K C -1.027 175.079 176.600 -0.823 0.000 1.018 480 K CA -0.714 54.838 56.287 -1.225 0.000 0.874 480 K CB 1.044 32.469 32.500 -1.792 0.000 1.098 480 K HN 0.540 nan 8.250 nan 0.000 0.458 481 I N 3.797 123.774 120.570 -0.988 0.000 2.396 481 I HA 0.165 4.430 4.170 0.160 0.000 0.292 481 I C -0.124 175.599 176.117 -0.656 0.000 0.999 481 I CA -0.442 60.314 61.300 -0.907 0.000 1.310 481 I CB 1.107 38.246 38.000 -1.435 0.000 1.404 481 I HN 0.718 nan 8.210 nan 0.000 0.496 482 H N 5.551 124.334 119.070 -0.477 0.000 2.589 482 H HA 0.457 5.109 4.556 0.160 0.000 0.351 482 H C -1.434 173.784 175.328 -0.183 0.000 1.074 482 H CA -0.494 55.407 56.048 -0.245 0.000 1.203 482 H CB 1.187 30.945 29.762 -0.007 0.000 1.558 482 H HN 0.334 nan 8.280 nan 0.000 0.522 483 F N 3.564 123.245 119.950 -0.448 0.000 2.444 483 F HA 0.115 4.737 4.527 0.159 0.000 0.360 483 F C 0.295 175.982 175.800 -0.188 0.000 1.106 483 F CA -0.674 57.182 58.000 -0.241 0.000 1.170 483 F CB 0.453 39.278 39.000 -0.292 0.000 1.113 483 F HN 0.594 nan 8.300 nan 0.000 0.521 484 D N 2.394 123.022 120.400 0.380 0.000 2.450 484 D HA 0.307 5.043 4.640 0.160 0.000 0.247 484 D C 1.015 177.529 176.300 0.356 0.000 1.162 484 D CA 1.349 55.620 54.000 0.453 0.000 0.879 484 D CB 0.980 42.036 40.800 0.427 0.000 1.163 484 D HN 0.808 nan 8.370 nan 0.000 0.472 485 G N 1.095 110.072 108.800 0.294 0.000 2.194 485 G HA2 -0.242 3.814 3.960 0.160 0.000 0.236 485 G HA3 -0.242 3.814 3.960 0.160 0.000 0.236 485 G C -0.175 174.635 174.900 -0.149 0.000 0.987 485 G CA -0.398 44.719 45.100 0.029 0.000 0.635 485 G HN 0.417 nan 8.290 nan 0.000 0.520 486 W N 0.583 121.907 121.300 0.040 0.000 2.671 486 W HA 0.764 5.520 4.660 0.161 0.000 0.360 486 W C 0.880 177.459 176.519 0.100 0.000 1.128 486 W CA -0.287 57.097 57.345 0.065 0.000 1.184 486 W CB 0.954 30.448 29.460 0.058 0.000 1.415 486 W HN 0.250 nan 8.180 nan 0.000 0.604 487 S N 0.571 116.564 115.700 0.488 0.000 2.568 487 S HA -0.059 4.507 4.470 0.160 0.000 0.282 487 S C 1.153 175.847 174.600 0.156 0.000 1.338 487 S CA -0.139 58.196 58.200 0.225 0.000 1.045 487 S CB 0.300 63.551 63.200 0.085 0.000 0.873 487 S HN 0.507 nan 8.310 nan 0.000 0.516 488 H N 3.516 122.719 119.070 0.222 0.000 2.489 488 H HA -0.036 4.616 4.556 0.160 0.000 0.293 488 H C 2.156 177.488 175.328 0.007 0.000 1.066 488 H CA 1.220 57.380 56.048 0.186 0.000 1.305 488 H CB -0.756 29.072 29.762 0.109 0.000 1.386 488 H HN 0.816 nan 8.280 nan 0.000 0.551 489 G N -0.189 108.564 108.800 -0.079 0.000 2.501 489 G HA2 -0.251 3.805 3.960 0.160 0.000 0.220 489 G HA3 -0.251 3.805 3.960 0.160 0.000 0.220 489 G C 0.831 175.536 174.900 -0.325 0.000 1.114 489 G CA 0.449 45.391 45.100 -0.264 0.000 0.757 489 G HN 0.395 nan 8.290 nan 0.000 0.559 490 Y N 0.804 121.188 120.300 0.140 0.000 2.482 490 Y HA 0.206 4.853 4.550 0.161 0.000 0.270 490 Y C 0.467 176.472 175.900 0.175 0.000 1.152 490 Y CA -1.355 56.822 58.100 0.129 0.000 1.292 490 Y CB -0.114 38.418 38.460 0.121 0.000 1.070 490 Y HN 0.021 nan 8.280 nan 0.000 0.528 491 D N 1.639 122.165 120.400 0.211 0.000 2.493 491 D HA 0.134 4.870 4.640 0.160 0.000 0.240 491 D C -0.349 176.009 176.300 0.098 0.000 1.142 491 D CA 0.735 54.782 54.000 0.079 0.000 0.872 491 D CB 0.166 40.989 40.800 0.039 0.000 1.173 491 D HN 0.156 nan 8.370 nan 0.000 0.467 492 F N -0.790 119.020 119.950 -0.233 0.000 2.601 492 F HA 0.590 5.212 4.527 0.159 0.000 0.309 492 F C -1.186 174.456 175.800 -0.262 0.000 1.089 492 F CA -1.747 56.148 58.000 -0.175 0.000 0.940 492 F CB 0.526 39.467 39.000 -0.099 0.000 1.273 492 F HN 0.156 nan 8.300 nan 0.000 0.450 493 W N 4.162 125.435 121.300 -0.046 0.000 2.238 493 W HA 0.644 5.399 4.660 0.159 0.000 0.321 493 W C -0.388 176.089 176.519 -0.071 0.000 1.293 493 W CA -0.315 56.959 57.345 -0.118 0.000 1.204 493 W CB 1.251 30.687 29.460 -0.040 0.000 1.167 493 W HN 0.651 nan 8.180 nan 0.000 0.553 494 I N 2.596 123.227 120.570 0.101 0.000 2.827 494 I HA 0.154 4.420 4.170 0.160 0.000 0.298 494 I C -0.540 175.615 176.117 0.064 0.000 1.235 494 I CA -0.835 60.492 61.300 0.046 0.000 1.021 494 I CB 1.461 39.395 38.000 -0.109 0.000 1.259 494 I HN 0.237 nan 8.210 nan 0.000 0.427 495 D N 5.261 125.738 120.400 0.128 0.000 2.455 495 D HA 0.093 4.829 4.640 0.160 0.000 0.241 495 D C 0.793 177.113 176.300 0.034 0.000 1.138 495 D CA 0.443 54.527 54.000 0.140 0.000 0.877 495 D CB 1.861 42.782 40.800 0.202 0.000 1.187 495 D HN 0.697 nan 8.370 nan 0.000 0.451 496 A N 3.045 125.855 122.820 -0.016 0.000 2.019 496 A HA -0.198 4.218 4.320 0.160 0.000 0.219 496 A C 1.303 178.863 177.584 -0.039 0.000 1.164 496 A CA 1.363 53.310 52.037 -0.150 0.000 0.644 496 A CB -0.041 18.903 19.000 -0.093 0.000 0.805 496 A HN 0.619 nan 8.150 nan 0.000 0.449 497 D N -1.753 118.671 120.400 0.040 0.000 2.395 497 D HA -0.008 4.728 4.640 0.160 0.000 0.226 497 D C 0.387 176.707 176.300 0.033 0.000 1.146 497 D CA -0.452 53.575 54.000 0.045 0.000 0.830 497 D CB -0.872 39.953 40.800 0.042 0.000 0.958 497 D HN 0.456 nan 8.370 nan 0.000 0.501 498 H N 1.700 120.744 119.070 -0.042 0.000 2.848 498 H HA 0.081 4.732 4.556 0.159 0.000 0.341 498 H C -1.622 173.652 175.328 -0.091 0.000 1.060 498 H CA -1.043 54.978 56.048 -0.044 0.000 1.444 498 H CB 1.700 31.440 29.762 -0.037 0.000 1.446 498 H HN -0.128 nan 8.280 nan 0.000 0.583 499 P HA -0.060 nan 4.420 nan 0.000 0.228 499 P C 0.146 177.406 177.300 -0.067 0.000 1.151 499 P CA 0.975 64.025 63.100 -0.083 0.000 0.770 499 P CB 0.371 32.012 31.700 -0.098 0.000 0.786 500 D N -0.589 119.922 120.400 0.185 0.000 2.424 500 D HA 0.173 4.909 4.640 0.160 0.000 0.220 500 D C 0.675 176.827 176.300 -0.247 0.000 1.150 500 D CA 0.013 54.014 54.000 0.001 0.000 0.831 500 D CB 0.076 40.967 40.800 0.152 0.000 0.981 500 D HN 0.309 nan 8.370 nan 0.000 0.500 501 I N -2.638 117.644 120.570 -0.481 0.000 2.646 501 I HA 0.557 4.823 4.170 0.160 0.000 0.299 501 I C -0.669 175.002 176.117 -0.742 0.000 1.036 501 I CA -0.665 60.392 61.300 -0.405 0.000 1.074 501 I CB 2.470 40.370 38.000 -0.167 0.000 1.258 501 I HN -0.236 nan 8.210 nan 0.000 0.430 502 H N 2.230 121.219 119.070 -0.134 0.000 3.046 502 H HA 0.438 5.090 4.556 0.161 0.000 0.361 502 H C -2.860 172.106 175.328 -0.603 0.000 1.235 502 H CA -1.443 54.275 56.048 -0.550 0.000 1.146 502 H CB 2.369 31.547 29.762 -0.973 0.000 1.859 502 H HN 0.434 nan 8.280 nan 0.000 0.548 503 P HA 0.136 nan 4.420 nan 0.000 0.275 503 P C -0.202 176.955 177.300 -0.238 0.000 1.228 503 P CA -0.348 62.331 63.100 -0.702 0.000 0.786 503 P CB 0.471 31.733 31.700 -0.730 0.000 0.927 504 A N 2.218 124.851 122.820 -0.311 0.000 2.587 504 A HA 0.332 4.748 4.320 0.160 0.000 0.235 504 A C 1.558 178.945 177.584 -0.328 0.000 1.044 504 A CA 1.114 52.792 52.037 -0.598 0.000 0.754 504 A CB -1.599 16.471 19.000 -1.549 0.000 0.968 504 A HN 0.918 nan 8.150 nan 0.000 0.509 505 G N 1.068 109.826 108.800 -0.069 0.000 2.234 505 G HA2 -0.338 3.718 3.960 0.160 0.000 0.235 505 G HA3 -0.338 3.718 3.960 0.160 0.000 0.235 505 G C 0.873 175.859 174.900 0.143 0.000 0.997 505 G CA 0.970 46.123 45.100 0.089 0.000 0.623 505 G HN 1.326 nan 8.290 nan 0.000 0.514 506 W N 0.902 122.174 121.300 -0.047 0.000 2.355 506 W HA -0.059 4.696 4.660 0.159 0.000 0.309 506 W C 2.611 179.087 176.519 -0.073 0.000 1.206 506 W CA 2.743 60.025 57.345 -0.106 0.000 1.284 506 W CB -0.675 28.686 29.460 -0.166 0.000 1.145 506 W HN 0.357 nan 8.180 nan 0.000 0.502 507 C N -0.636 118.799 119.300 0.224 0.000 2.413 507 C HA -0.229 4.327 4.460 0.160 0.000 0.277 507 C C 3.114 178.098 174.990 -0.010 0.000 1.228 507 C CA 1.850 60.914 59.018 0.076 0.000 1.731 507 C CB -1.572 26.302 27.740 0.222 0.000 2.042 507 C HN 0.507 nan 8.230 nan 0.000 0.468 508 S N -0.012 115.734 115.700 0.077 0.000 2.359 508 S HA -0.169 4.397 4.470 0.160 0.000 0.224 508 S C 1.828 176.409 174.600 -0.031 0.000 1.035 508 S CA 1.500 59.734 58.200 0.057 0.000 1.018 508 S CB -0.236 63.045 63.200 0.135 0.000 0.876 508 S HN 0.650 nan 8.310 nan 0.000 0.448 509 K N 0.132 120.483 120.400 -0.082 0.000 2.366 509 K HA 0.007 4.422 4.320 0.160 0.000 0.198 509 K C 1.816 178.277 176.600 -0.232 0.000 1.044 509 K CA 1.404 57.611 56.287 -0.134 0.000 0.973 509 K CB -0.082 32.342 32.500 -0.127 0.000 0.767 509 K HN 0.638 nan 8.250 nan 0.000 0.475 510 T N -3.756 110.586 114.554 -0.353 0.000 3.001 510 T HA 0.199 4.645 4.350 0.160 0.000 0.251 510 T C 1.227 175.802 174.700 -0.207 0.000 1.040 510 T CA 0.319 62.180 62.100 -0.398 0.000 0.985 510 T CB 0.734 69.130 68.868 -0.787 0.000 1.011 510 T HN 0.233 nan 8.240 nan 0.000 0.509 511 G N 1.358 110.076 108.800 -0.137 0.000 2.132 511 G HA2 -0.216 3.840 3.960 0.160 0.000 0.228 511 G HA3 -0.216 3.840 3.960 0.160 0.000 0.228 511 G C -0.208 174.678 174.900 -0.023 0.000 1.000 511 G CA 0.006 45.069 45.100 -0.061 0.000 0.693 511 G HN 0.833 nan 8.290 nan 0.000 0.515 512 H N 0.855 119.847 119.070 -0.131 0.000 2.458 512 H HA 0.476 5.124 4.556 0.153 0.000 0.330 512 H C -2.279 173.014 175.328 -0.059 0.000 1.111 512 H CA -1.537 54.457 56.048 -0.090 0.000 1.245 512 H CB 1.902 31.608 29.762 -0.092 0.000 1.456 512 H HN 0.076 nan 8.280 nan 0.000 0.488 513 P HA 0.011 nan 4.420 nan 0.000 0.266 513 P C -0.448 176.922 177.300 0.116 0.000 1.195 513 P CA 0.049 63.134 63.100 -0.026 0.000 0.768 513 P CB 0.760 32.377 31.700 -0.138 0.000 0.838 514 L N 3.471 124.705 121.223 0.017 0.000 2.287 514 L HA 0.217 4.653 4.340 0.160 0.000 0.287 514 L C -0.002 176.755 176.870 -0.188 0.000 1.022 514 L CA -0.825 53.992 54.840 -0.038 0.000 0.814 514 L CB 1.366 43.391 42.059 -0.056 0.000 1.217 514 L HN 0.272 nan 8.230 nan 0.000 0.420 515 Q N 6.211 125.896 119.800 -0.192 0.000 2.296 515 Q HA 0.270 4.706 4.340 0.160 0.000 0.263 515 Q C -2.140 173.607 176.000 -0.423 0.000 1.026 515 Q CA -1.759 53.892 55.803 -0.253 0.000 0.912 515 Q CB 0.665 29.287 28.738 -0.193 0.000 1.198 515 Q HN 0.373 nan 8.270 nan 0.000 0.407 516 P HA 0.177 nan 4.420 nan 0.000 0.272 516 P C -2.437 174.558 177.300 -0.508 0.000 1.240 516 P CA -1.251 61.279 63.100 -0.950 0.000 0.791 516 P CB -0.347 30.730 31.700 -1.038 0.000 0.978 517 P HA 0.048 nan 4.420 nan 0.000 0.270 517 P C -1.113 176.085 177.300 -0.170 0.000 1.223 517 P CA -0.167 62.839 63.100 -0.157 0.000 0.785 517 P CB 0.609 32.269 31.700 -0.067 0.000 0.923 518 L N 0.000 121.078 121.223 -0.242 0.000 2.949 518 L HA 0.000 4.436 4.340 0.160 0.000 0.249 518 L CA 0.000 54.614 54.840 -0.377 0.000 0.813 518 L CB 0.000 41.552 42.059 -0.844 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502