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 1cyy_1_A DATA FIRST_RESID 218 DATA SEQUENCE EFWEVDASTT TPSGEALALQ VTHQNDKPFR PVNKEQTQAA VSLLEKARYS DATA SEQUENCE VLEREDKPTT SKPGAPFITS TLQQAASTRL GFGVKKTMMM AQRLYEAGYI DATA SEQUENCE TYMRTDSTNL SQDAVNMVRG YISDNFGKKY LPESPNQYAS KENSQEAHEA DATA SEQUENCE IRPSDVNVMA ESLKDMEADA QKLYQLIWRQ FVACQMTPAK YDSTTLTVGA DATA SEQUENCE GDFRLKARGR ILRFDGWTKV MPALXXXXXD RILPAVNKGD ALTLVELTPA DATA SEQUENCE QHFTK 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 218 E HA 0.000 nan 4.350 nan 0.000 0.291 218 E C 0.000 176.658 176.600 0.097 0.000 1.382 218 E CA 0.000 56.356 56.400 -0.072 0.000 0.976 218 E CB 0.000 29.452 29.700 -0.413 0.000 0.812 219 F N -1.798 118.008 119.950 -0.240 0.000 2.741 219 F HA 0.849 5.376 4.527 -0.000 0.000 0.313 219 F C -1.980 173.727 175.800 -0.155 0.000 1.153 219 F CA -1.047 56.915 58.000 -0.064 0.000 0.931 219 F CB 0.908 39.862 39.000 -0.077 0.000 1.335 219 F HN 0.483 nan 8.300 nan 0.000 0.460 220 W N 0.763 122.034 121.300 -0.049 0.000 2.799 220 W HA 0.729 5.389 4.660 -0.000 0.000 0.349 220 W C -1.032 175.509 176.519 0.037 0.000 1.100 220 W CA -0.480 56.817 57.345 -0.081 0.000 1.174 220 W CB 1.846 31.267 29.460 -0.065 0.000 1.427 220 W HN 0.524 nan 8.180 nan 0.000 0.547 221 E N 0.674 121.074 120.200 0.333 0.000 2.312 221 E HA 0.666 5.016 4.350 -0.000 0.000 0.267 221 E C -1.537 175.300 176.600 0.395 0.000 0.894 221 E CA -1.156 55.441 56.400 0.327 0.000 0.773 221 E CB 2.843 32.649 29.700 0.177 0.000 1.241 221 E HN 0.071 nan 8.360 nan 0.000 0.432 222 V N 2.328 122.493 119.914 0.418 0.000 2.525 222 V HA 0.262 4.382 4.120 -0.000 0.000 0.299 222 V C -0.926 175.263 176.094 0.158 0.000 1.034 222 V CA -0.879 61.588 62.300 0.278 0.000 0.863 222 V CB 1.871 33.843 31.823 0.248 0.000 0.999 222 V HN 0.618 nan 8.190 nan 0.000 0.423 223 D N 3.135 123.605 120.400 0.116 0.000 2.198 223 D HA 0.809 5.449 4.640 -0.000 0.000 0.247 223 D C -0.178 176.146 176.300 0.040 0.000 1.010 223 D CA -0.064 53.982 54.000 0.077 0.000 0.880 223 D CB 2.391 43.236 40.800 0.075 0.000 1.209 223 D HN 0.752 nan 8.370 nan 0.000 0.451 224 A N 0.809 123.644 122.820 0.025 0.000 2.393 224 A HA 0.619 4.939 4.320 -0.000 0.000 0.306 224 A C -0.607 176.961 177.584 -0.026 0.000 1.050 224 A CA -0.641 51.390 52.037 -0.009 0.000 0.724 224 A CB 1.292 20.293 19.000 0.002 0.000 1.248 224 A HN 0.325 nan 8.150 nan 0.000 0.424 225 S N 1.054 116.720 115.700 -0.056 0.000 2.437 225 S HA 0.768 5.238 4.470 -0.000 0.000 0.305 225 S C 0.210 174.746 174.600 -0.108 0.000 1.109 225 S CA -0.117 58.049 58.200 -0.058 0.000 1.099 225 S CB 1.267 64.441 63.200 -0.043 0.000 1.004 225 S HN 1.149 nan 8.310 nan 0.000 0.475 226 T N -0.181 114.314 114.554 -0.098 0.000 2.887 226 T HA 0.713 5.062 4.350 -0.000 0.000 0.292 226 T C -0.642 174.010 174.700 -0.080 0.000 1.087 226 T CA -0.725 61.294 62.100 -0.135 0.000 1.009 226 T CB 1.693 70.463 68.868 -0.163 0.000 1.203 226 T HN 0.318 nan 8.240 nan 0.000 0.518 227 T N 2.201 116.708 114.554 -0.078 0.000 2.824 227 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 227 T C 0.498 175.179 174.700 -0.031 0.000 0.993 227 T CA -0.546 61.526 62.100 -0.046 0.000 0.967 227 T CB 1.349 70.191 68.868 -0.044 0.000 0.960 227 T HN 1.068 nan 8.240 nan 0.000 0.441 228 T N 1.861 116.406 114.554 -0.015 0.000 2.726 228 T HA 0.239 4.589 4.350 -0.000 0.000 0.294 228 T C -1.648 173.050 174.700 -0.002 0.000 1.013 228 T CA -1.366 60.733 62.100 -0.003 0.000 0.996 228 T CB 0.126 68.996 68.868 0.004 0.000 1.016 228 T HN 0.158 nan 8.240 nan 0.000 0.529 229 P HA -0.082 nan 4.420 nan 0.000 0.216 229 P C 1.461 178.762 177.300 0.002 0.000 1.150 229 P CA 1.362 64.464 63.100 0.004 0.000 0.843 229 P CB -0.151 31.554 31.700 0.008 0.000 0.787 230 S N -2.010 113.691 115.700 0.002 0.000 2.710 230 S HA 0.324 4.794 4.470 -0.000 0.000 0.224 230 S C 1.468 176.067 174.600 -0.001 0.000 0.948 230 S CA 0.225 58.426 58.200 0.002 0.000 0.949 230 S CB -1.293 61.909 63.200 0.004 0.000 0.778 230 S HN 0.310 nan 8.310 nan 0.000 0.498 231 G N 0.609 109.407 108.800 -0.005 0.000 2.143 231 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 231 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 231 G C -0.240 174.655 174.900 -0.008 0.000 0.991 231 G CA 0.135 45.230 45.100 -0.008 0.000 0.689 231 G HN 0.609 nan 8.290 nan 0.000 0.522 232 E N 0.045 120.241 120.200 -0.006 0.000 2.283 232 E HA 0.589 4.939 4.350 -0.000 0.000 0.271 232 E C 0.619 177.213 176.600 -0.009 0.000 1.031 232 E CA -0.094 56.303 56.400 -0.005 0.000 0.868 232 E CB 1.367 31.067 29.700 0.000 0.000 1.094 232 E HN 0.561 nan 8.360 nan 0.000 0.401 233 A N 2.431 125.246 122.820 -0.008 0.000 2.409 233 A HA 0.351 4.671 4.320 -0.000 0.000 0.262 233 A C -0.736 176.844 177.584 -0.006 0.000 1.113 233 A CA -0.209 51.821 52.037 -0.011 0.000 0.790 233 A CB 0.094 19.088 19.000 -0.010 0.000 1.046 233 A HN 0.330 nan 8.150 nan 0.000 0.496 234 L N 2.863 124.080 121.223 -0.010 0.000 2.491 234 L HA 0.674 5.014 4.340 -0.000 0.000 0.267 234 L C -0.012 176.857 176.870 -0.002 0.000 0.971 234 L CA -0.083 54.757 54.840 -0.000 0.000 0.857 234 L CB 1.312 43.374 42.059 0.005 0.000 1.226 234 L HN 0.832 nan 8.230 nan 0.000 0.408 235 A N 5.925 128.749 122.820 0.007 0.000 2.331 235 A HA 0.807 5.127 4.320 -0.000 0.000 0.283 235 A C -0.887 176.712 177.584 0.025 0.000 1.142 235 A CA -0.298 51.745 52.037 0.011 0.000 0.812 235 A CB 0.348 19.357 19.000 0.014 0.000 1.074 235 A HN 0.748 nan 8.150 nan 0.000 0.497 236 L N 1.313 122.555 121.223 0.032 0.000 2.350 236 L HA 0.517 4.856 4.340 -0.000 0.000 0.260 236 L C -0.102 176.802 176.870 0.058 0.000 1.015 236 L CA -0.573 54.297 54.840 0.051 0.000 0.821 236 L CB 2.128 44.229 42.059 0.070 0.000 1.370 236 L HN 0.742 nan 8.230 nan 0.000 0.416 237 Q N 0.569 120.410 119.800 0.069 0.000 2.337 237 Q HA 0.468 4.808 4.340 -0.000 0.000 0.266 237 Q C -1.188 174.861 176.000 0.082 0.000 1.023 237 Q CA -0.819 55.032 55.803 0.081 0.000 0.829 237 Q CB 3.019 31.809 28.738 0.086 0.000 1.306 237 Q HN 0.333 nan 8.270 nan 0.000 0.449 238 V N 2.805 122.760 119.914 0.068 0.000 2.439 238 V HA 0.009 4.129 4.120 -0.000 0.000 0.271 238 V C 1.213 177.377 176.094 0.117 0.000 1.040 238 V CA 0.717 63.017 62.300 0.000 0.000 1.002 238 V CB 0.577 32.226 31.823 -0.291 0.000 1.000 238 V HN 1.034 nan 8.190 nan 0.000 0.477 239 T N 1.142 115.775 114.554 0.131 0.000 3.034 239 T HA 0.194 4.544 4.350 -0.000 0.000 0.248 239 T C 0.478 175.148 174.700 -0.050 0.000 1.040 239 T CA 0.262 62.418 62.100 0.093 0.000 1.107 239 T CB 0.142 69.097 68.868 0.145 0.000 0.932 239 T HN 0.642 nan 8.240 nan 0.000 0.474 240 H N 0.079 119.228 119.070 0.133 0.000 2.895 240 H HA 0.752 5.308 4.556 -0.000 0.000 0.373 240 H C -1.082 174.263 175.328 0.028 0.000 1.174 240 H CA -0.795 55.319 56.048 0.110 0.000 1.144 240 H CB 1.879 31.663 29.762 0.037 0.000 1.793 240 H HN 0.234 nan 8.280 nan 0.000 0.551 241 Q N 1.323 121.183 119.800 0.100 0.000 2.271 241 Q HA 0.296 4.636 4.340 -0.000 0.000 0.268 241 Q C -1.001 174.906 176.000 -0.156 0.000 1.021 241 Q CA -0.655 54.985 55.803 -0.271 0.000 0.802 241 Q CB 0.831 29.390 28.738 -0.298 0.000 1.282 241 Q HN 0.908 nan 8.270 nan 0.000 0.431 242 N N 3.691 122.256 118.700 -0.225 0.000 2.735 242 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 242 N C -0.776 174.702 175.510 -0.053 0.000 1.083 242 N CA 0.698 53.671 53.050 -0.128 0.000 0.703 242 N CB -0.534 37.888 38.487 -0.108 0.000 1.005 242 N HN 0.914 nan 8.380 nan 0.000 0.550 243 D N -2.101 118.277 120.400 -0.037 0.000 3.046 243 D HA -0.178 4.462 4.640 -0.000 0.000 0.210 243 D C -0.524 175.831 176.300 0.093 0.000 1.124 243 D CA 1.480 55.470 54.000 -0.017 0.000 0.986 243 D CB -0.121 40.653 40.800 -0.043 0.000 1.118 243 D HN 0.416 nan 8.370 nan 0.000 0.416 244 K N -0.348 120.142 120.400 0.150 0.000 2.350 244 K HA 0.568 4.888 4.320 -0.000 0.000 0.241 244 K C -2.588 174.113 176.600 0.168 0.000 0.994 244 K CA -1.811 54.580 56.287 0.173 0.000 0.839 244 K CB 0.806 33.345 32.500 0.065 0.000 1.244 244 K HN -0.140 nan 8.250 nan 0.000 0.443 245 P HA -0.022 nan 4.420 nan 0.000 0.262 245 P C -0.652 176.653 177.300 0.009 0.000 1.182 245 P CA 0.164 63.184 63.100 -0.134 0.000 0.761 245 P CB 0.081 31.709 31.700 -0.120 0.000 0.795 246 F N 5.216 125.100 119.950 -0.110 0.000 2.404 246 F HA 0.408 4.935 4.527 -0.000 0.000 0.358 246 F C 0.754 176.578 175.800 0.040 0.000 1.120 246 F CA -0.293 57.717 58.000 0.016 0.000 1.144 246 F CB 0.457 39.520 39.000 0.105 0.000 1.133 246 F HN 0.195 nan 8.300 nan 0.000 0.495 247 R N 7.559 127.765 120.500 -0.491 0.000 2.857 247 R HA 0.237 4.577 4.340 -0.000 0.000 0.216 247 R C -2.891 173.241 176.300 -0.282 0.000 1.555 247 R CA -1.277 54.620 56.100 -0.337 0.000 1.408 247 R CB 0.316 30.511 30.300 -0.176 0.000 1.553 247 R HN 0.382 nan 8.270 nan 0.000 0.708 248 P HA -0.042 nan 4.420 nan 0.000 0.267 248 P C 0.839 178.166 177.300 0.044 0.000 1.200 248 P CA 0.020 62.997 63.100 -0.205 0.000 0.772 248 P CB 1.222 32.767 31.700 -0.259 0.000 0.855 249 V N -0.950 119.001 119.914 0.062 0.000 3.608 249 V HA 0.124 4.244 4.120 -0.000 0.000 0.269 249 V C 0.727 176.963 176.094 0.237 0.000 1.245 249 V CA 0.507 62.911 62.300 0.174 0.000 1.138 249 V CB -1.263 30.621 31.823 0.101 0.000 0.841 249 V HN 0.743 nan 8.190 nan 0.000 0.451 250 N N -1.254 117.476 118.700 0.051 0.000 2.732 250 N HA 0.285 5.025 4.740 -0.000 0.000 0.259 250 N C 0.532 175.685 175.510 -0.595 0.000 1.402 250 N CA -0.662 52.377 53.050 -0.020 0.000 0.829 250 N CB 1.929 40.425 38.487 0.015 0.000 1.495 250 N HN -0.108 nan 8.380 nan 0.000 0.511 251 K N 0.420 120.488 120.400 -0.554 0.000 2.063 251 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 251 K C 1.597 177.887 176.600 -0.517 0.000 1.048 251 K CA 1.701 57.457 56.287 -0.885 0.000 0.928 251 K CB -0.105 32.152 32.500 -0.404 0.000 0.713 251 K HN 0.651 nan 8.250 nan 0.000 0.442 252 E N 0.505 120.539 120.200 -0.276 0.000 2.033 252 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 252 E C 2.105 178.609 176.600 -0.160 0.000 1.011 252 E CA 1.719 58.020 56.400 -0.165 0.000 0.815 252 E CB 0.047 29.693 29.700 -0.090 0.000 0.755 252 E HN 0.371 nan 8.360 nan 0.000 0.451 253 Q N -0.619 119.083 119.800 -0.164 0.000 2.124 253 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 253 Q C 2.267 178.205 176.000 -0.102 0.000 0.977 253 Q CA 1.858 57.600 55.803 -0.102 0.000 0.850 253 Q CB -0.027 28.660 28.738 -0.086 0.000 0.901 253 Q HN 0.355 nan 8.270 nan 0.000 0.429 254 T N 1.187 115.577 114.554 -0.273 0.000 2.737 254 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 254 T C 1.788 176.418 174.700 -0.116 0.000 1.038 254 T CA 1.079 63.053 62.100 -0.210 0.000 1.144 254 T CB -0.161 68.366 68.868 -0.567 0.000 0.866 254 T HN 0.308 nan 8.240 nan 0.000 0.434 255 Q N 0.671 120.353 119.800 -0.197 0.000 2.124 255 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 255 Q C 2.750 178.723 176.000 -0.045 0.000 0.977 255 Q CA 1.310 57.046 55.803 -0.113 0.000 0.850 255 Q CB -0.334 28.327 28.738 -0.128 0.000 0.901 255 Q HN 0.573 nan 8.270 nan 0.000 0.429 256 A N 1.256 124.060 122.820 -0.026 0.000 1.898 256 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 256 A C 2.332 179.958 177.584 0.070 0.000 1.181 256 A CA 1.513 53.562 52.037 0.021 0.000 0.620 256 A CB -0.659 18.359 19.000 0.029 0.000 0.819 256 A HN 0.384 nan 8.150 nan 0.000 0.442 257 A N -0.548 122.347 122.820 0.125 0.000 1.902 257 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 257 A C 2.225 179.772 177.584 -0.063 0.000 1.181 257 A CA 1.764 53.915 52.037 0.191 0.000 0.623 257 A CB -0.934 18.334 19.000 0.445 0.000 0.818 257 A HN 0.373 nan 8.150 nan 0.000 0.443 258 V N 0.076 119.968 119.914 -0.038 0.000 2.287 258 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 258 V C 2.822 178.873 176.094 -0.071 0.000 1.053 258 V CA 2.379 64.631 62.300 -0.079 0.000 1.027 258 V CB -0.836 30.965 31.823 -0.036 0.000 0.646 258 V HN 0.592 nan 8.190 nan 0.000 0.447 259 S N 0.118 115.799 115.700 -0.032 0.000 2.359 259 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 259 S C 1.907 176.500 174.600 -0.011 0.000 1.035 259 S CA 1.723 59.915 58.200 -0.014 0.000 1.018 259 S CB -0.437 62.765 63.200 0.003 0.000 0.876 259 S HN 0.468 nan 8.310 nan 0.000 0.448 260 L N 0.846 122.070 121.223 0.000 0.000 2.046 260 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 260 L C 2.323 179.154 176.870 -0.064 0.000 1.077 260 L CA 1.077 55.935 54.840 0.031 0.000 0.747 260 L CB -0.600 41.573 42.059 0.189 0.000 0.896 260 L HN 0.278 nan 8.230 nan 0.000 0.432 261 L N -0.501 120.573 121.223 -0.248 0.000 2.083 261 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 261 L C 2.517 179.392 176.870 0.008 0.000 1.083 261 L CA 1.250 55.929 54.840 -0.268 0.000 0.752 261 L CB -0.456 41.367 42.059 -0.394 0.000 0.899 261 L HN 0.278 nan 8.230 nan 0.000 0.433 262 E N 0.143 120.335 120.200 -0.013 0.000 2.118 262 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 262 E C 1.825 178.457 176.600 0.054 0.000 0.992 262 E CA 1.219 57.631 56.400 0.020 0.000 0.804 262 E CB 0.051 29.748 29.700 -0.005 0.000 0.741 262 E HN 0.442 nan 8.360 nan 0.000 0.458 263 K N -0.008 120.420 120.400 0.046 0.000 2.404 263 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 263 K C 0.299 176.941 176.600 0.070 0.000 1.023 263 K CA -0.107 56.212 56.287 0.052 0.000 1.094 263 K CB 0.884 33.404 32.500 0.034 0.000 0.841 263 K HN -0.018 nan 8.250 nan 0.000 0.523 264 A N 1.536 124.408 122.820 0.087 0.000 2.332 264 A HA 0.331 4.651 4.320 -0.000 0.000 0.258 264 A C -0.385 177.278 177.584 0.130 0.000 1.087 264 A CA -0.355 51.703 52.037 0.035 0.000 0.802 264 A CB 0.355 19.271 19.000 -0.139 0.000 1.042 264 A HN 0.196 nan 8.150 nan 0.000 0.489 265 R N 0.303 120.835 120.500 0.053 0.000 2.229 265 R HA 0.392 4.732 4.340 -0.000 0.000 0.328 265 R C -1.627 174.725 176.300 0.086 0.000 1.009 265 R CA -0.077 56.099 56.100 0.127 0.000 0.864 265 R CB 0.768 31.105 30.300 0.061 0.000 1.085 265 R HN 0.671 nan 8.270 nan 0.000 0.453 266 Y N 1.012 121.311 120.300 -0.001 0.000 2.323 266 Y HA 0.335 4.885 4.550 0.000 0.000 0.331 266 Y C 0.644 176.546 175.900 0.003 0.000 1.092 266 Y CA -0.531 57.569 58.100 0.000 0.000 1.150 266 Y CB 1.796 40.251 38.460 -0.009 0.000 1.200 266 Y HN 0.563 nan 8.280 nan 0.000 0.472 267 S N 0.254 116.022 115.700 0.113 0.000 2.556 267 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 267 S C -1.548 173.086 174.600 0.056 0.000 1.135 267 S CA -1.062 57.182 58.200 0.074 0.000 0.858 267 S CB 1.094 64.318 63.200 0.041 0.000 1.114 267 S HN 0.281 nan 8.310 nan 0.000 0.468 268 V N 3.479 123.421 119.914 0.047 0.000 2.427 268 V HA 0.212 4.332 4.120 -0.000 0.000 0.268 268 V C 1.050 177.157 176.094 0.021 0.000 1.046 268 V CA -0.224 62.098 62.300 0.037 0.000 0.970 268 V CB 0.127 31.971 31.823 0.034 0.000 1.001 268 V HN 0.900 nan 8.190 nan 0.000 0.476 269 L N 3.082 124.314 121.223 0.014 0.000 2.209 269 L HA 0.297 4.637 4.340 -0.000 0.000 0.207 269 L C 1.001 177.873 176.870 0.002 0.000 1.094 269 L CA 0.918 55.759 54.840 0.002 0.000 0.790 269 L CB 0.167 42.220 42.059 -0.009 0.000 0.932 269 L HN 0.760 nan 8.230 nan 0.000 0.447 270 E N -0.219 119.985 120.200 0.007 0.000 2.380 270 E HA 0.300 4.650 4.350 -0.000 0.000 0.281 270 E C -1.250 175.359 176.600 0.014 0.000 0.999 270 E CA -0.720 55.684 56.400 0.007 0.000 0.800 270 E CB 1.975 31.676 29.700 0.001 0.000 1.228 270 E HN -0.048 nan 8.360 nan 0.000 0.436 271 R N 3.094 123.603 120.500 0.014 0.000 2.500 271 R HA 0.267 4.607 4.340 -0.000 0.000 0.299 271 R C -1.450 174.860 176.300 0.017 0.000 1.038 271 R CA -0.460 55.651 56.100 0.018 0.000 0.903 271 R CB 1.575 31.887 30.300 0.020 0.000 1.177 271 R HN 0.580 nan 8.270 nan 0.000 0.455 272 E N 3.725 123.936 120.200 0.018 0.000 2.109 272 E HA 0.174 4.524 4.350 -0.000 0.000 0.278 272 E C -1.130 175.483 176.600 0.021 0.000 0.954 272 E CA -0.712 55.698 56.400 0.017 0.000 0.779 272 E CB 1.032 30.741 29.700 0.015 0.000 1.093 272 E HN 0.495 nan 8.360 nan 0.000 0.401 273 D N 4.001 124.414 120.400 0.021 0.000 2.198 273 D HA 0.360 5.000 4.640 -0.000 0.000 0.247 273 D C -0.738 175.577 176.300 0.026 0.000 1.010 273 D CA -0.453 53.563 54.000 0.027 0.000 0.880 273 D CB 1.641 42.458 40.800 0.029 0.000 1.209 273 D HN 0.281 nan 8.370 nan 0.000 0.451 274 K N 1.738 122.157 120.400 0.031 0.000 2.640 274 K HA 0.356 4.676 4.320 -0.000 0.000 0.245 274 K C -2.748 173.877 176.600 0.043 0.000 0.962 274 K CA -1.577 54.728 56.287 0.030 0.000 0.896 274 K CB 2.448 34.963 32.500 0.026 0.000 1.147 274 K HN 0.008 nan 8.250 nan 0.000 0.445 275 P HA -0.027 nan 4.420 nan 0.000 0.265 275 P C -0.628 176.714 177.300 0.069 0.000 1.193 275 P CA 0.137 63.271 63.100 0.056 0.000 0.765 275 P CB 0.726 32.450 31.700 0.040 0.000 0.823 276 T N -1.018 113.599 114.554 0.105 0.000 2.883 276 T HA 0.767 5.117 4.350 -0.000 0.000 0.301 276 T C -0.713 174.095 174.700 0.179 0.000 1.158 276 T CA -0.773 61.399 62.100 0.120 0.000 1.007 276 T CB 1.635 70.564 68.868 0.102 0.000 1.186 276 T HN 0.376 nan 8.240 nan 0.000 0.499 277 T N -1.645 113.011 114.554 0.170 0.000 2.900 277 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 277 T C -0.659 174.188 174.700 0.245 0.000 1.044 277 T CA -0.800 61.422 62.100 0.204 0.000 0.995 277 T CB 1.807 70.757 68.868 0.137 0.000 1.072 277 T HN 0.821 nan 8.240 nan 0.000 0.473 278 S N 1.345 117.250 115.700 0.342 0.000 2.640 278 S HA 0.431 4.901 4.470 -0.000 0.000 0.320 278 S C -0.478 174.407 174.600 0.475 0.000 1.097 278 S CA -0.849 57.594 58.200 0.404 0.000 1.092 278 S CB 0.116 63.651 63.200 0.558 0.000 0.988 278 S HN 0.683 nan 8.310 nan 0.000 0.470 279 K N 5.229 125.769 120.400 0.234 0.000 2.270 279 K HA 0.342 4.662 4.320 -0.000 0.000 0.276 279 K C -2.149 174.274 176.600 -0.295 0.000 1.023 279 K CA -1.674 54.648 56.287 0.058 0.000 0.955 279 K CB 0.417 32.926 32.500 0.014 0.000 0.975 279 K HN 0.491 nan 8.250 nan 0.000 0.471 280 P HA -0.012 nan 4.420 nan 0.000 0.270 280 P C -0.103 176.799 177.300 -0.662 0.000 1.223 280 P CA -0.309 61.969 63.100 -1.370 0.000 0.785 280 P CB 0.612 31.742 31.700 -0.950 0.000 0.923 281 G N 0.035 108.391 108.800 -0.740 0.000 2.562 281 G HA2 0.487 4.447 3.960 -0.000 0.000 0.275 281 G HA3 0.487 4.447 3.960 -0.000 0.000 0.275 281 G C -0.230 174.246 174.900 -0.707 0.000 1.196 281 G CA -0.354 44.450 45.100 -0.494 0.000 0.908 281 G HN 0.683 nan 8.290 nan 0.000 0.524 282 A N 1.177 123.492 122.820 -0.841 0.000 2.406 282 A HA 0.593 4.913 4.320 -0.000 0.000 0.243 282 A C -1.558 175.537 177.584 -0.814 0.000 1.082 282 A CA -0.874 50.333 52.037 -1.384 0.000 0.786 282 A CB 0.017 18.512 19.000 -0.842 0.000 1.029 282 A HN 0.576 nan 8.150 nan 0.000 0.495 283 P HA 0.138 nan 4.420 nan 0.000 0.270 283 P C -0.609 176.525 177.300 -0.278 0.000 1.223 283 P CA 0.034 62.900 63.100 -0.390 0.000 0.785 283 P CB 0.218 31.855 31.700 -0.104 0.000 0.923 284 F N 0.966 120.849 119.950 -0.111 0.000 2.496 284 F HA 0.186 4.713 4.527 -0.000 0.000 0.344 284 F C 1.322 177.070 175.800 -0.087 0.000 1.155 284 F CA 0.206 58.147 58.000 -0.098 0.000 1.302 284 F CB -0.267 38.686 39.000 -0.077 0.000 1.159 284 F HN 0.205 nan 8.300 nan 0.000 0.595 285 I N -2.739 117.928 120.570 0.161 0.000 3.322 285 I HA 0.459 4.629 4.170 -0.000 0.000 0.313 285 I C 0.730 176.840 176.117 -0.013 0.000 1.129 285 I CA -0.875 60.445 61.300 0.033 0.000 0.963 285 I CB 1.440 39.440 38.000 0.000 0.000 1.273 285 I HN 0.411 nan 8.210 nan 0.000 0.473 286 T N 0.963 115.477 114.554 -0.067 0.000 2.665 286 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 286 T C 1.924 176.572 174.700 -0.088 0.000 1.035 286 T CA 2.525 64.565 62.100 -0.099 0.000 1.151 286 T CB -0.526 68.274 68.868 -0.114 0.000 0.862 286 T HN 0.847 nan 8.240 nan 0.000 0.438 287 S N 2.055 117.720 115.700 -0.059 0.000 2.348 287 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 287 S C 2.364 176.934 174.600 -0.049 0.000 1.033 287 S CA 1.830 60.002 58.200 -0.047 0.000 1.010 287 S CB -1.387 61.797 63.200 -0.027 0.000 0.891 287 S HN 0.717 nan 8.310 nan 0.000 0.442 288 T N 0.542 115.091 114.554 -0.008 0.000 2.915 288 T HA 0.061 4.411 4.350 -0.000 0.000 0.269 288 T C 1.726 176.325 174.700 -0.169 0.000 1.071 288 T CA 1.047 63.171 62.100 0.040 0.000 1.132 288 T CB -0.655 68.340 68.868 0.211 0.000 0.878 288 T HN 0.276 nan 8.240 nan 0.000 0.479 289 L N 1.014 122.021 121.223 -0.361 0.000 2.109 289 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 289 L C 2.642 179.253 176.870 -0.433 0.000 1.086 289 L CA 1.579 55.947 54.840 -0.787 0.000 0.760 289 L CB -0.776 40.969 42.059 -0.524 0.000 0.910 289 L HN 0.238 nan 8.230 nan 0.000 0.437 290 Q N -0.921 118.742 119.800 -0.228 0.000 2.119 290 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 290 Q C 2.198 178.134 176.000 -0.107 0.000 0.972 290 Q CA 1.921 57.645 55.803 -0.130 0.000 0.847 290 Q CB -0.187 28.502 28.738 -0.083 0.000 0.903 290 Q HN 0.672 nan 8.270 nan 0.000 0.433 291 Q N 0.114 119.853 119.800 -0.102 0.000 2.079 291 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 291 Q C 2.129 178.088 176.000 -0.070 0.000 0.974 291 Q CA 1.274 57.041 55.803 -0.059 0.000 0.840 291 Q CB -0.166 28.557 28.738 -0.025 0.000 0.898 291 Q HN 0.353 nan 8.270 nan 0.000 0.430 292 A N 1.083 123.829 122.820 -0.123 0.000 1.930 292 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 292 A C 2.280 179.779 177.584 -0.142 0.000 1.175 292 A CA 1.448 53.429 52.037 -0.094 0.000 0.627 292 A CB -0.682 18.274 19.000 -0.074 0.000 0.815 292 A HN 0.378 nan 8.150 nan 0.000 0.443 293 A N -0.651 122.044 122.820 -0.209 0.000 1.930 293 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 293 A C 2.464 179.954 177.584 -0.157 0.000 1.175 293 A CA 2.084 53.997 52.037 -0.207 0.000 0.627 293 A CB -0.841 18.091 19.000 -0.113 0.000 0.815 293 A HN 0.603 nan 8.150 nan 0.000 0.443 294 S N -0.908 114.750 115.700 -0.070 0.000 2.345 294 S HA -0.143 4.327 4.470 -0.000 0.000 0.220 294 S C 2.091 176.666 174.600 -0.041 0.000 1.031 294 S CA 2.295 60.482 58.200 -0.022 0.000 0.996 294 S CB -0.671 62.525 63.200 -0.007 0.000 0.882 294 S HN 0.567 nan 8.310 nan 0.000 0.445 295 T N 2.229 116.757 114.554 -0.043 0.000 2.701 295 T HA 0.011 4.361 4.350 -0.000 0.000 0.263 295 T C 2.042 176.716 174.700 -0.044 0.000 1.040 295 T CA 1.223 63.306 62.100 -0.028 0.000 1.147 295 T CB -0.233 68.631 68.868 -0.007 0.000 0.865 295 T HN 0.412 nan 8.240 nan 0.000 0.426 296 R N 0.299 120.759 120.500 -0.068 0.000 2.127 296 R HA 0.228 4.568 4.340 -0.000 0.000 0.217 296 R C 1.960 178.167 176.300 -0.154 0.000 1.074 296 R CA 0.763 56.816 56.100 -0.078 0.000 0.991 296 R CB -0.085 30.187 30.300 -0.047 0.000 0.895 296 R HN 0.357 nan 8.270 nan 0.000 0.450 297 L N -1.444 119.611 121.223 -0.280 0.000 2.701 297 L HA 0.321 4.661 4.340 -0.000 0.000 0.238 297 L C 0.973 177.649 176.870 -0.324 0.000 1.106 297 L CA 0.267 54.812 54.840 -0.491 0.000 0.898 297 L CB 0.707 42.072 42.059 -1.156 0.000 1.188 297 L HN 0.367 nan 8.230 nan 0.000 0.508 298 G N 0.481 109.202 108.800 -0.131 0.000 2.143 298 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 298 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 298 G C 0.001 175.046 174.900 0.242 0.000 0.991 298 G CA -0.327 44.802 45.100 0.049 0.000 0.689 298 G HN 0.095 nan 8.290 nan 0.000 0.522 299 F N 1.588 121.528 119.950 -0.017 0.000 2.427 299 F HA 0.605 5.132 4.527 -0.000 0.000 0.352 299 F C 1.339 177.122 175.800 -0.029 0.000 1.100 299 F CA -0.983 57.004 58.000 -0.022 0.000 1.191 299 F CB 0.742 39.725 39.000 -0.028 0.000 1.128 299 F HN 0.181 nan 8.300 nan 0.000 0.533 300 G N 1.981 110.867 108.800 0.143 0.000 2.621 300 G HA2 0.335 4.295 3.960 -0.000 0.000 0.271 300 G HA3 0.335 4.295 3.960 -0.000 0.000 0.271 300 G C 0.882 175.808 174.900 0.043 0.000 1.236 300 G CA -0.631 44.506 45.100 0.062 0.000 0.958 300 G HN 0.464 nan 8.290 nan 0.000 0.512 301 V N 0.418 120.339 119.914 0.013 0.000 2.343 301 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 301 V C 2.928 179.012 176.094 -0.016 0.000 1.051 301 V CA 1.788 64.085 62.300 -0.005 0.000 1.036 301 V CB -0.408 31.406 31.823 -0.015 0.000 0.654 301 V HN 0.577 nan 8.190 nan 0.000 0.451 302 K N 0.292 120.679 120.400 -0.021 0.000 2.002 302 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 302 K C 2.237 178.806 176.600 -0.051 0.000 1.048 302 K CA 1.731 57.998 56.287 -0.034 0.000 0.930 302 K CB -0.371 32.109 32.500 -0.034 0.000 0.714 302 K HN 0.442 nan 8.250 nan 0.000 0.438 303 K N 0.603 120.959 120.400 -0.073 0.000 2.097 303 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 303 K C 1.963 178.499 176.600 -0.106 0.000 1.049 303 K CA 1.679 57.877 56.287 -0.147 0.000 0.933 303 K CB -0.044 32.283 32.500 -0.287 0.000 0.717 303 K HN -0.001 nan 8.250 nan 0.000 0.442 304 T N 1.507 116.054 114.554 -0.011 0.000 2.674 304 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 304 T C 1.803 176.505 174.700 0.003 0.000 1.039 304 T CA 1.501 63.633 62.100 0.054 0.000 1.150 304 T CB -0.063 68.839 68.868 0.057 0.000 0.864 304 T HN 0.184 nan 8.240 nan 0.000 0.427 305 M N 0.404 119.988 119.600 -0.027 0.000 2.175 305 M HA 0.105 4.585 4.480 -0.000 0.000 0.264 305 M C 2.287 178.570 176.300 -0.027 0.000 1.063 305 M CA 1.275 56.550 55.300 -0.043 0.000 1.119 305 M CB -1.153 31.414 32.600 -0.054 0.000 1.377 305 M HN 0.298 nan 8.290 nan 0.000 0.415 306 M N -0.754 118.829 119.600 -0.028 0.000 2.086 306 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 306 M C 2.083 178.382 176.300 -0.002 0.000 1.067 306 M CA 1.405 56.693 55.300 -0.021 0.000 1.116 306 M CB -0.253 32.321 32.600 -0.044 0.000 1.348 306 M HN 0.177 nan 8.290 nan 0.000 0.407 307 M N -0.366 119.231 119.600 -0.006 0.000 2.175 307 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 307 M C 2.413 178.761 176.300 0.080 0.000 1.063 307 M CA 1.591 56.911 55.300 0.034 0.000 1.119 307 M CB -1.523 31.102 32.600 0.042 0.000 1.377 307 M HN 0.307 nan 8.290 nan 0.000 0.415 308 A N -0.323 122.534 122.820 0.062 0.000 1.933 308 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 308 A C 2.142 179.786 177.584 0.099 0.000 1.175 308 A CA 1.904 53.984 52.037 0.071 0.000 0.628 308 A CB -0.669 18.331 19.000 -0.000 0.000 0.814 308 A HN 0.491 nan 8.150 nan 0.000 0.444 309 Q N -0.017 119.824 119.800 0.068 0.000 2.020 309 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 309 Q C 2.184 178.270 176.000 0.144 0.000 0.982 309 Q CA 2.131 58.000 55.803 0.110 0.000 0.838 309 Q CB -0.256 28.519 28.738 0.062 0.000 0.899 309 Q HN 0.646 nan 8.270 nan 0.000 0.423 310 R N -0.412 120.146 120.500 0.097 0.000 2.091 310 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 310 R C 2.400 178.767 176.300 0.112 0.000 1.136 310 R CA 1.621 57.770 56.100 0.083 0.000 0.959 310 R CB -0.455 29.885 30.300 0.067 0.000 0.856 310 R HN 0.306 nan 8.270 nan 0.000 0.437 311 L N -0.855 120.473 121.223 0.174 0.000 2.056 311 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 311 L C 2.405 179.403 176.870 0.214 0.000 1.078 311 L CA 1.170 56.164 54.840 0.257 0.000 0.749 311 L CB -0.522 41.723 42.059 0.311 0.000 0.901 311 L HN 0.214 nan 8.230 nan 0.000 0.433 312 Y N 1.226 121.584 120.300 0.097 0.000 2.181 312 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 312 Y C 2.395 178.320 175.900 0.041 0.000 1.146 312 Y CA 1.719 59.869 58.100 0.083 0.000 1.164 312 Y CB -0.204 38.307 38.460 0.084 0.000 0.982 312 Y HN 0.169 nan 8.280 nan 0.000 0.515 313 E N -0.410 119.687 120.200 -0.171 0.000 2.274 313 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 313 E C 2.023 178.460 176.600 -0.272 0.000 0.996 313 E CA 0.714 56.952 56.400 -0.270 0.000 0.840 313 E CB -0.182 29.472 29.700 -0.075 0.000 0.772 313 E HN 0.536 nan 8.360 nan 0.000 0.491 314 A N -0.186 122.479 122.820 -0.258 0.000 2.208 314 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 314 A C 1.693 178.898 177.584 -0.632 0.000 1.161 314 A CA 0.795 52.579 52.037 -0.422 0.000 0.782 314 A CB -0.206 18.531 19.000 -0.438 0.000 0.816 314 A HN 0.313 nan 8.150 nan 0.000 0.477 315 G N -2.362 106.170 108.800 -0.446 0.000 2.132 315 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.234 315 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.234 315 G C 0.450 175.242 174.900 -0.180 0.000 0.989 315 G CA 0.592 45.492 45.100 -0.332 0.000 0.676 315 G HN 0.443 nan 8.290 nan 0.000 0.522 316 Y N 0.044 120.364 120.300 0.034 0.000 2.490 316 Y HA 0.422 4.971 4.550 -0.000 0.000 0.285 316 Y C 1.870 177.922 175.900 0.253 0.000 1.117 316 Y CA 0.555 58.719 58.100 0.106 0.000 1.262 316 Y CB 0.123 38.591 38.460 0.013 0.000 1.043 316 Y HN 0.689 nan 8.280 nan 0.000 0.553 317 I N -3.635 117.152 120.570 0.362 0.000 3.095 317 I HA 0.576 4.746 4.170 -0.000 0.000 0.310 317 I C 0.039 176.340 176.117 0.306 0.000 1.196 317 I CA -1.329 60.148 61.300 0.294 0.000 0.985 317 I CB 1.909 40.075 38.000 0.276 0.000 1.250 317 I HN -0.133 nan 8.210 nan 0.000 0.446 318 T N -0.285 114.387 114.554 0.198 0.000 2.726 318 T HA 0.185 4.535 4.350 -0.000 0.000 0.294 318 T C -0.090 174.724 174.700 0.190 0.000 1.013 318 T CA -0.015 62.217 62.100 0.219 0.000 0.996 318 T CB 0.298 69.222 68.868 0.092 0.000 1.016 318 T HN 0.517 nan 8.240 nan 0.000 0.529 319 Y N 2.719 122.941 120.300 -0.131 0.000 2.810 319 Y HA 0.050 4.600 4.550 -0.000 0.000 0.332 319 Y C 1.694 177.408 175.900 -0.310 0.000 1.243 319 Y CA -0.932 56.815 58.100 -0.589 0.000 1.537 319 Y CB 0.447 38.637 38.460 -0.449 0.000 1.265 319 Y HN 0.641 nan 8.280 nan 0.000 0.572 320 M N 4.276 123.363 119.600 -0.855 0.000 2.618 320 M HA 0.182 4.662 4.480 -0.000 0.000 0.240 320 M C -0.471 175.504 176.300 -0.541 0.000 1.123 320 M CA 1.128 56.112 55.300 -0.527 0.000 1.060 320 M CB -0.415 31.980 32.600 -0.342 0.000 1.535 320 M HN 0.547 nan 8.290 nan 0.000 0.507 321 R N 1.259 121.260 120.500 -0.831 0.000 2.287 321 R HA 0.531 4.871 4.340 -0.000 0.000 0.316 321 R C -0.743 175.437 176.300 -0.200 0.000 1.050 321 R CA -0.032 55.812 56.100 -0.426 0.000 0.983 321 R CB 1.102 31.189 30.300 -0.355 0.000 1.140 321 R HN 0.262 nan 8.270 nan 0.000 0.528 322 T N 0.327 114.774 114.554 -0.178 0.000 2.942 322 T HA 0.147 4.497 4.350 -0.000 0.000 0.327 322 T C -1.182 173.421 174.700 -0.162 0.000 1.360 322 T CA -0.781 61.203 62.100 -0.193 0.000 1.055 322 T CB 1.364 70.163 68.868 -0.114 0.000 1.261 322 T HN 0.611 nan 8.240 nan 0.000 0.485 323 D N 1.330 121.610 120.400 -0.200 0.000 2.623 323 D HA 0.308 4.948 4.640 -0.000 0.000 0.252 323 D C 0.030 176.296 176.300 -0.057 0.000 1.294 323 D CA -0.339 53.599 54.000 -0.103 0.000 0.824 323 D CB 0.399 41.148 40.800 -0.084 0.000 1.070 323 D HN 0.334 nan 8.370 nan 0.000 0.487 324 S N -0.261 115.410 115.700 -0.048 0.000 2.502 324 S HA 0.431 4.901 4.470 -0.000 0.000 0.304 324 S C 0.853 175.478 174.600 0.042 0.000 1.097 324 S CA -0.382 57.839 58.200 0.036 0.000 1.045 324 S CB 1.356 64.631 63.200 0.125 0.000 1.019 324 S HN 0.172 nan 8.310 nan 0.000 0.481 325 T N 1.304 115.889 114.554 0.051 0.000 3.169 325 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 325 T C 0.516 175.267 174.700 0.085 0.000 1.111 325 T CA -0.190 61.936 62.100 0.043 0.000 1.010 325 T CB -0.930 67.957 68.868 0.031 0.000 0.984 325 T HN 0.638 nan 8.240 nan 0.000 0.537 326 N N 0.957 119.715 118.700 0.097 0.000 2.412 326 N HA 0.260 5.000 4.740 -0.000 0.000 0.254 326 N C -0.930 174.644 175.510 0.107 0.000 1.232 326 N CA 0.048 53.160 53.050 0.105 0.000 0.880 326 N CB 0.283 38.832 38.487 0.102 0.000 1.076 326 N HN 0.346 nan 8.380 nan 0.000 0.458 327 L N 1.989 123.283 121.223 0.118 0.000 2.362 327 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 327 L C 0.222 177.158 176.870 0.110 0.000 0.998 327 L CA -0.885 54.036 54.840 0.136 0.000 0.820 327 L CB 1.778 43.952 42.059 0.192 0.000 1.270 327 L HN 0.597 nan 8.230 nan 0.000 0.415 328 S N 1.266 117.026 115.700 0.100 0.000 2.600 328 S HA 0.060 4.530 4.470 -0.000 0.000 0.265 328 S C 0.746 175.398 174.600 0.087 0.000 1.325 328 S CA -0.402 57.846 58.200 0.081 0.000 1.002 328 S CB 1.471 64.713 63.200 0.069 0.000 0.921 328 S HN 0.722 nan 8.310 nan 0.000 0.554 329 Q N 0.683 120.523 119.800 0.068 0.000 2.061 329 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 329 Q C 1.153 177.197 176.000 0.074 0.000 0.984 329 Q CA 2.133 57.974 55.803 0.063 0.000 0.846 329 Q CB -0.608 28.158 28.738 0.047 0.000 0.902 329 Q HN 0.815 nan 8.270 nan 0.000 0.421 330 D N -0.204 120.241 120.400 0.075 0.000 2.178 330 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 330 D C 1.613 177.982 176.300 0.114 0.000 0.980 330 D CA 1.169 55.219 54.000 0.083 0.000 0.842 330 D CB -0.069 40.774 40.800 0.073 0.000 0.948 330 D HN 0.327 nan 8.370 nan 0.000 0.472 331 A N 0.645 123.547 122.820 0.137 0.000 1.897 331 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 331 A C 2.536 180.270 177.584 0.250 0.000 1.181 331 A CA 0.821 52.994 52.037 0.226 0.000 0.620 331 A CB -0.629 18.505 19.000 0.223 0.000 0.821 331 A HN 0.118 nan 8.150 nan 0.000 0.443 332 V N 1.262 121.272 119.914 0.160 0.000 2.295 332 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 332 V C 2.276 178.411 176.094 0.067 0.000 1.049 332 V CA 2.174 64.528 62.300 0.089 0.000 1.024 332 V CB -0.978 30.885 31.823 0.067 0.000 0.648 332 V HN 0.556 nan 8.190 nan 0.000 0.447 333 N N -0.185 118.562 118.700 0.079 0.000 2.166 333 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 333 N C 1.771 177.335 175.510 0.089 0.000 1.019 333 N CA 1.864 54.956 53.050 0.071 0.000 0.856 333 N CB -0.458 38.069 38.487 0.067 0.000 0.993 333 N HN 0.530 nan 8.380 nan 0.000 0.426 334 M N 0.390 120.061 119.600 0.119 0.000 2.086 334 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 334 M C 1.999 178.391 176.300 0.154 0.000 1.067 334 M CA 1.413 56.802 55.300 0.148 0.000 1.116 334 M CB -0.091 32.617 32.600 0.179 0.000 1.348 334 M HN -0.025 nan 8.290 nan 0.000 0.407 335 V N 0.557 120.530 119.914 0.099 0.000 2.453 335 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 335 V C 2.224 178.339 176.094 0.034 0.000 1.048 335 V CA 1.744 64.026 62.300 -0.029 0.000 1.049 335 V CB -0.523 31.012 31.823 -0.481 0.000 0.672 335 V HN 0.533 nan 8.190 nan 0.000 0.457 336 R N -0.088 120.429 120.500 0.029 0.000 2.115 336 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 336 R C 2.303 178.656 176.300 0.089 0.000 1.111 336 R CA 1.277 57.409 56.100 0.055 0.000 0.976 336 R CB -0.742 29.580 30.300 0.038 0.000 0.870 336 R HN 0.624 nan 8.270 nan 0.000 0.445 337 G N 0.008 108.868 108.800 0.100 0.000 2.404 337 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.215 337 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.215 337 G C 1.223 176.183 174.900 0.100 0.000 1.174 337 G CA 0.454 45.609 45.100 0.092 0.000 0.780 337 G HN 0.329 nan 8.290 nan 0.000 0.537 338 Y N 1.249 121.572 120.300 0.039 0.000 2.165 338 Y HA -0.103 4.447 4.550 -0.000 0.000 0.286 338 Y C 2.582 178.493 175.900 0.018 0.000 1.155 338 Y CA 1.518 59.640 58.100 0.037 0.000 1.164 338 Y CB -0.133 38.367 38.460 0.067 0.000 0.978 338 Y HN 0.181 nan 8.280 nan 0.000 0.513 339 I N -1.088 119.619 120.570 0.227 0.000 2.226 339 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 339 I C 2.764 178.963 176.117 0.137 0.000 1.100 339 I CA 1.669 63.145 61.300 0.294 0.000 1.374 339 I CB -0.643 37.541 38.000 0.306 0.000 1.057 339 I HN 0.202 nan 8.210 nan 0.000 0.413 340 S N 0.397 116.144 115.700 0.078 0.000 2.399 340 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 340 S C 1.622 176.196 174.600 -0.043 0.000 1.022 340 S CA 1.762 59.990 58.200 0.046 0.000 0.983 340 S CB -0.245 62.981 63.200 0.043 0.000 0.803 340 S HN 0.372 nan 8.310 nan 0.000 0.480 341 D N 0.937 121.254 120.400 -0.138 0.000 2.249 341 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 341 D C 1.471 177.565 176.300 -0.343 0.000 0.962 341 D CA 0.672 54.547 54.000 -0.208 0.000 0.860 341 D CB -0.210 40.459 40.800 -0.218 0.000 0.955 341 D HN 0.448 nan 8.370 nan 0.000 0.505 342 N N -0.818 117.531 118.700 -0.586 0.000 2.220 342 N HA 0.066 4.806 4.740 -0.000 0.000 0.195 342 N C -0.450 174.473 175.510 -0.979 0.000 1.123 342 N CA 0.128 52.659 53.050 -0.865 0.000 0.874 342 N CB 1.150 38.851 38.487 -1.310 0.000 0.995 342 N HN 0.064 nan 8.380 nan 0.000 0.498 343 F N 0.076 119.939 119.950 -0.145 0.000 2.620 343 F HA 0.523 5.050 4.527 0.000 0.000 0.320 343 F C 1.103 176.908 175.800 0.009 0.000 1.069 343 F CA -1.342 56.553 58.000 -0.176 0.000 0.953 343 F CB 0.356 39.160 39.000 -0.327 0.000 1.322 343 F HN -0.255 nan 8.300 nan 0.000 0.479 344 G N 0.294 109.304 108.800 0.350 0.000 2.667 344 G HA2 0.269 4.229 3.960 -0.000 0.000 0.250 344 G HA3 0.269 4.229 3.960 -0.000 0.000 0.250 344 G C 0.525 175.651 174.900 0.377 0.000 1.212 344 G CA -0.474 44.835 45.100 0.349 0.000 0.874 344 G HN 0.780 nan 8.290 nan 0.000 0.561 345 K N -0.231 120.294 120.400 0.207 0.000 2.280 345 K HA -0.044 4.275 4.320 -0.000 0.000 0.202 345 K C 1.769 178.437 176.600 0.114 0.000 1.047 345 K CA 1.385 57.758 56.287 0.143 0.000 0.942 345 K CB 0.027 32.568 32.500 0.068 0.000 0.739 345 K HN 0.454 nan 8.250 nan 0.000 0.457 346 K N -0.224 120.215 120.400 0.066 0.000 2.442 346 K HA -0.065 4.255 4.320 -0.000 0.000 0.198 346 K C 0.786 177.335 176.600 -0.085 0.000 1.042 346 K CA 0.918 57.105 56.287 -0.167 0.000 0.958 346 K CB -0.135 32.052 32.500 -0.521 0.000 0.766 346 K HN 0.279 nan 8.250 nan 0.000 0.474 347 Y N -0.074 120.359 120.300 0.222 0.000 2.482 347 Y HA 0.082 4.632 4.550 0.000 0.000 0.270 347 Y C 0.382 176.366 175.900 0.141 0.000 1.152 347 Y CA -0.284 57.949 58.100 0.222 0.000 1.292 347 Y CB 0.419 38.968 38.460 0.148 0.000 1.070 347 Y HN -0.055 nan 8.280 nan 0.000 0.528 348 L N 2.277 123.636 121.223 0.226 0.000 2.280 348 L HA 0.534 4.874 4.340 -0.000 0.000 0.287 348 L C -2.712 174.206 176.870 0.080 0.000 1.023 348 L CA -2.407 52.520 54.840 0.147 0.000 0.819 348 L CB 0.748 42.887 42.059 0.134 0.000 1.212 348 L HN -0.222 nan 8.230 nan 0.000 0.420 349 P HA 0.156 nan 4.420 nan 0.000 0.272 349 P C 0.168 177.477 177.300 0.016 0.000 1.240 349 P CA -0.291 62.825 63.100 0.027 0.000 0.791 349 P CB 0.662 32.370 31.700 0.014 0.000 0.978 350 E N -0.303 119.898 120.200 0.002 0.000 2.051 350 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 350 E C 0.257 176.856 176.600 -0.002 0.000 0.991 350 E CA 1.470 57.869 56.400 -0.001 0.000 0.799 350 E CB -0.213 29.481 29.700 -0.009 0.000 0.748 350 E HN 0.392 nan 8.360 nan 0.000 0.449 351 S N 0.452 116.145 115.700 -0.011 0.000 2.600 351 S HA 0.488 4.958 4.470 -0.000 0.000 0.300 351 S C -2.569 172.016 174.600 -0.024 0.000 1.087 351 S CA -1.370 56.820 58.200 -0.016 0.000 0.965 351 S CB 1.973 65.159 63.200 -0.025 0.000 1.089 351 S HN -0.116 nan 8.310 nan 0.000 0.496 352 P HA 0.168 nan 4.420 nan 0.000 0.267 352 P C -0.833 176.422 177.300 -0.075 0.000 1.200 352 P CA -0.293 62.788 63.100 -0.032 0.000 0.772 352 P CB 0.296 31.987 31.700 -0.015 0.000 0.855 353 N N 2.294 120.937 118.700 -0.096 0.000 2.458 353 N HA 0.172 4.912 4.740 -0.000 0.000 0.270 353 N C -0.150 175.153 175.510 -0.344 0.000 1.102 353 N CA -0.083 52.821 53.050 -0.242 0.000 0.967 353 N CB 0.354 38.710 38.487 -0.218 0.000 1.078 353 N HN 0.362 nan 8.380 nan 0.000 0.471 354 Q N 1.412 120.939 119.800 -0.455 0.000 2.274 354 Q HA 0.497 4.837 4.340 -0.000 0.000 0.260 354 Q C -1.292 174.364 176.000 -0.573 0.000 0.974 354 Q CA -0.339 55.260 55.803 -0.341 0.000 0.876 354 Q CB 1.192 29.828 28.738 -0.170 0.000 1.297 354 Q HN 0.466 nan 8.270 nan 0.000 0.446 355 Y N 0.491 120.775 120.300 -0.027 0.000 2.457 355 Y HA 0.691 5.241 4.550 -0.000 0.000 0.343 355 Y C -0.258 175.636 175.900 -0.010 0.000 0.994 355 Y CA -0.979 57.103 58.100 -0.029 0.000 1.031 355 Y CB 1.969 40.403 38.460 -0.044 0.000 1.246 355 Y HN 0.784 nan 8.280 nan 0.000 0.449 356 A N 1.323 124.214 122.820 0.118 0.000 2.434 356 A HA -0.031 4.289 4.320 -0.000 0.000 0.686 356 A C -0.100 177.513 177.584 0.048 0.000 0.139 356 A CA 0.273 52.356 52.037 0.077 0.000 0.029 356 A CB -1.269 17.785 19.000 0.090 0.000 3.971 356 A HN 0.795 nan 8.150 nan 0.000 0.548 357 S N 2.005 117.724 115.700 0.033 0.000 2.523 357 S HA 0.632 5.102 4.470 -0.000 0.000 0.275 357 S C -0.064 174.552 174.600 0.027 0.000 1.281 357 S CA 0.719 58.932 58.200 0.021 0.000 1.050 357 S CB -0.015 63.193 63.200 0.014 0.000 0.937 357 S HN 1.358 nan 8.310 nan 0.000 0.492 358 K N 2.319 122.732 120.400 0.022 0.000 8.187 358 K HA -0.077 4.243 4.320 -0.000 0.000 1.060 358 K C -1.227 175.390 176.600 0.027 0.000 1.525 358 K CA -0.169 56.132 56.287 0.022 0.000 1.046 358 K CB -0.223 32.293 32.500 0.027 0.000 2.443 358 K HN 0.794 nan 8.250 nan 0.000 0.349 359 E N 1.804 122.017 120.200 0.022 0.000 2.292 359 E HA 0.206 4.556 4.350 -0.000 0.000 0.258 359 E C -0.005 176.612 176.600 0.027 0.000 1.115 359 E CA -1.103 55.312 56.400 0.025 0.000 0.929 359 E CB 0.600 30.310 29.700 0.018 0.000 1.161 359 E HN 0.562 nan 8.360 nan 0.000 0.453 360 N N -0.358 118.361 118.700 0.033 0.000 2.483 360 N HA 0.076 4.816 4.740 -0.000 0.000 0.269 360 N C -0.945 174.577 175.510 0.019 0.000 1.209 360 N CA -0.305 52.764 53.050 0.031 0.000 0.969 360 N CB 1.257 39.770 38.487 0.044 0.000 1.173 360 N HN 0.227 nan 8.380 nan 0.000 0.475 361 S N 0.527 116.234 115.700 0.012 0.000 2.548 361 S HA 0.134 4.604 4.470 -0.000 0.000 0.168 361 S C -0.450 174.148 174.600 -0.002 0.000 1.068 361 S CA -0.452 57.751 58.200 0.004 0.000 1.129 361 S CB 0.448 63.647 63.200 -0.002 0.000 1.435 361 S HN 0.709 nan 8.310 nan 0.000 0.410 362 Q N 1.071 120.874 119.800 0.006 0.000 2.024 362 Q HA -0.299 4.041 4.340 -0.000 0.000 0.378 362 Q C 0.613 176.610 176.000 -0.006 0.000 0.665 362 Q CA 2.073 57.877 55.803 0.003 0.000 0.962 362 Q CB -1.003 27.733 28.738 -0.003 0.000 2.463 362 Q HN 0.590 nan 8.270 nan 0.000 0.806 363 E N 1.058 121.244 120.200 -0.022 0.000 2.533 363 E HA 0.264 4.614 4.350 -0.000 0.000 0.203 363 E C -0.004 176.547 176.600 -0.082 0.000 1.101 363 E CA 0.571 56.946 56.400 -0.042 0.000 0.894 363 E CB -0.205 29.465 29.700 -0.050 0.000 0.843 363 E HN 0.434 nan 8.360 nan 0.000 0.552 364 A N 0.545 123.324 122.820 -0.068 0.000 2.366 364 A HA 0.108 4.428 4.320 -0.000 0.000 0.250 364 A C -0.024 177.521 177.584 -0.066 0.000 1.099 364 A CA -0.381 51.589 52.037 -0.111 0.000 0.794 364 A CB 0.218 19.194 19.000 -0.040 0.000 1.056 364 A HN 0.197 nan 8.150 nan 0.000 0.499 365 H N 0.219 119.305 119.070 0.027 0.000 2.607 365 H HA 0.396 4.952 4.556 -0.000 0.000 0.367 365 H C -0.143 175.209 175.328 0.040 0.000 1.181 365 H CA 0.283 56.353 56.048 0.036 0.000 1.402 365 H CB 0.712 30.497 29.762 0.038 0.000 1.474 365 H HN 0.687 nan 8.280 nan 0.000 0.596 366 E N -0.318 119.996 120.200 0.190 0.000 2.343 366 E HA 0.537 4.887 4.350 -0.000 0.000 0.270 366 E C -0.725 175.919 176.600 0.074 0.000 0.895 366 E CA -1.086 55.381 56.400 0.112 0.000 0.767 366 E CB 2.973 32.724 29.700 0.085 0.000 1.248 366 E HN 0.711 nan 8.360 nan 0.000 0.440 367 A N 2.073 124.924 122.820 0.052 0.000 2.346 367 A HA 0.284 4.604 4.320 -0.000 0.000 0.255 367 A C 0.157 177.745 177.584 0.006 0.000 1.113 367 A CA -0.054 51.998 52.037 0.026 0.000 0.798 367 A CB 0.096 19.108 19.000 0.021 0.000 1.073 367 A HN 0.544 nan 8.150 nan 0.000 0.502 368 I N 0.962 121.542 120.570 0.016 0.000 2.379 368 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 368 I C 0.671 176.767 176.117 -0.035 0.000 1.063 368 I CA 0.151 61.456 61.300 0.008 0.000 1.351 368 I CB 0.056 38.077 38.000 0.035 0.000 1.410 368 I HN 0.835 nan 8.210 nan 0.000 0.505 369 R N 5.884 126.302 120.500 -0.137 0.000 2.795 369 R HA 0.685 5.025 4.340 -0.000 0.000 0.268 369 R C -3.201 172.909 176.300 -0.316 0.000 1.041 369 R CA -2.050 53.812 56.100 -0.396 0.000 0.927 369 R CB 0.777 30.548 30.300 -0.883 0.000 1.235 369 R HN 0.067 nan 8.270 nan 0.000 0.463 370 P HA 0.164 nan 4.420 nan 0.000 0.271 370 P C -0.181 177.089 177.300 -0.050 0.000 1.218 370 P CA -0.219 62.838 63.100 -0.071 0.000 0.780 370 P CB 1.203 32.922 31.700 0.032 0.000 0.901 371 S N 0.082 115.867 115.700 0.142 0.000 2.406 371 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 371 S C 0.617 175.289 174.600 0.120 0.000 1.020 371 S CA 1.321 59.588 58.200 0.112 0.000 0.965 371 S CB -0.330 62.961 63.200 0.153 0.000 0.798 371 S HN 0.595 nan 8.310 nan 0.000 0.488 372 D N 0.381 120.896 120.400 0.192 0.000 2.686 372 D HA 0.239 4.879 4.640 -0.000 0.000 0.249 372 D C 0.821 177.290 176.300 0.282 0.000 1.260 372 D CA -0.447 53.676 54.000 0.204 0.000 0.910 372 D CB 1.743 42.658 40.800 0.192 0.000 1.323 372 D HN -0.002 nan 8.370 nan 0.000 0.561 373 V N 2.204 122.276 119.914 0.263 0.000 2.759 373 V HA -0.075 4.045 4.120 -0.000 0.000 0.256 373 V C 1.358 177.673 176.094 0.368 0.000 1.080 373 V CA 1.023 63.502 62.300 0.299 0.000 1.101 373 V CB -0.516 31.344 31.823 0.062 0.000 0.698 373 V HN 0.428 nan 8.190 nan 0.000 0.477 374 N N 0.910 119.789 118.700 0.299 0.000 2.550 374 N HA 0.029 4.769 4.740 -0.000 0.000 0.186 374 N C 0.519 176.160 175.510 0.218 0.000 1.110 374 N CA 0.653 53.882 53.050 0.299 0.000 0.912 374 N CB 0.029 38.663 38.487 0.246 0.000 0.968 374 N HN 0.484 nan 8.380 nan 0.000 0.448 375 V N 3.249 123.300 119.914 0.228 0.000 2.368 375 V HA 0.201 4.321 4.120 -0.000 0.000 0.266 375 V C 0.390 176.510 176.094 0.044 0.000 1.045 375 V CA -0.229 62.136 62.300 0.109 0.000 0.899 375 V CB 1.009 32.894 31.823 0.103 0.000 1.006 375 V HN 0.064 nan 8.190 nan 0.000 0.470 376 M N 3.092 122.599 119.600 -0.155 0.000 2.444 376 M HA 0.440 4.920 4.480 -0.000 0.000 0.319 376 M C 1.471 177.622 176.300 -0.250 0.000 1.183 376 M CA -0.397 54.688 55.300 -0.359 0.000 1.032 376 M CB 1.155 33.518 32.600 -0.395 0.000 1.569 376 M HN 0.612 nan 8.290 nan 0.000 0.468 377 A N 1.618 124.355 122.820 -0.138 0.000 1.927 377 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 377 A C 1.779 179.245 177.584 -0.195 0.000 1.185 377 A CA 2.013 53.994 52.037 -0.095 0.000 0.639 377 A CB -0.657 18.387 19.000 0.074 0.000 0.820 377 A HN 0.883 nan 8.150 nan 0.000 0.451 378 E N 0.320 120.422 120.200 -0.164 0.000 2.160 378 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 378 E C 1.843 178.354 176.600 -0.149 0.000 0.991 378 E CA 1.437 57.758 56.400 -0.132 0.000 0.810 378 E CB -0.994 28.642 29.700 -0.107 0.000 0.742 378 E HN 0.483 nan 8.360 nan 0.000 0.466 379 S N 0.674 116.260 115.700 -0.190 0.000 2.515 379 S HA 0.067 4.537 4.470 -0.000 0.000 0.231 379 S C 1.255 175.715 174.600 -0.234 0.000 0.987 379 S CA 0.134 58.227 58.200 -0.178 0.000 0.936 379 S CB -0.179 62.923 63.200 -0.163 0.000 0.766 379 S HN 0.223 nan 8.310 nan 0.000 0.528 380 L N 2.259 123.274 121.223 -0.346 0.000 2.533 380 L HA 0.164 4.504 4.340 -0.000 0.000 0.239 380 L C 1.127 177.885 176.870 -0.186 0.000 1.376 380 L CA -0.266 54.333 54.840 -0.403 0.000 1.240 380 L CB -0.246 41.427 42.059 -0.644 0.000 1.487 380 L HN 0.042 nan 8.230 nan 0.000 0.419 381 K N 0.867 121.198 120.400 -0.114 0.000 2.360 381 K HA -0.152 4.168 4.320 -0.000 0.000 0.201 381 K C 1.300 177.882 176.600 -0.030 0.000 1.046 381 K CA 1.007 57.258 56.287 -0.060 0.000 0.945 381 K CB -0.004 32.471 32.500 -0.042 0.000 0.750 381 K HN 0.624 nan 8.250 nan 0.000 0.464 382 D N -0.646 119.748 120.400 -0.010 0.000 2.346 382 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 382 D C 0.692 177.010 176.300 0.031 0.000 1.001 382 D CA 0.171 54.184 54.000 0.023 0.000 0.871 382 D CB 0.137 40.972 40.800 0.059 0.000 0.943 382 D HN -0.054 nan 8.370 nan 0.000 0.518 383 M N 1.974 121.586 119.600 0.020 0.000 2.288 383 M HA 0.199 4.679 4.480 -0.000 0.000 0.334 383 M C 0.705 177.011 176.300 0.010 0.000 1.150 383 M CA -0.492 54.827 55.300 0.031 0.000 1.118 383 M CB 1.427 34.044 32.600 0.028 0.000 1.501 383 M HN 0.027 nan 8.290 nan 0.000 0.462 384 E N 1.007 121.218 120.200 0.018 0.000 2.409 384 E HA 0.319 4.669 4.350 -0.000 0.000 0.257 384 E C 0.708 177.321 176.600 0.021 0.000 1.150 384 E CA -0.155 56.252 56.400 0.011 0.000 0.942 384 E CB 0.339 30.040 29.700 0.002 0.000 0.979 384 E HN 0.665 nan 8.360 nan 0.000 0.447 385 A N 2.338 125.172 122.820 0.023 0.000 1.884 385 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 385 A C 1.672 179.313 177.584 0.095 0.000 1.197 385 A CA 2.295 54.360 52.037 0.046 0.000 0.637 385 A CB -0.804 18.222 19.000 0.044 0.000 0.827 385 A HN 0.760 nan 8.150 nan 0.000 0.450 386 D N -0.180 120.278 120.400 0.096 0.000 2.144 386 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 386 D C 2.204 178.638 176.300 0.223 0.000 0.984 386 D CA 1.495 55.609 54.000 0.191 0.000 0.834 386 D CB -0.500 40.233 40.800 -0.110 0.000 0.955 386 D HN 0.479 nan 8.370 nan 0.000 0.465 387 A N 0.823 123.715 122.820 0.119 0.000 1.898 387 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 387 A C 2.160 179.837 177.584 0.155 0.000 1.181 387 A CA 1.340 53.457 52.037 0.135 0.000 0.620 387 A CB -0.580 18.474 19.000 0.091 0.000 0.819 387 A HN 0.190 nan 8.150 nan 0.000 0.442 388 Q N -0.603 119.256 119.800 0.098 0.000 2.084 388 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 388 Q C 2.036 178.121 176.000 0.143 0.000 0.978 388 Q CA 1.363 57.209 55.803 0.072 0.000 0.844 388 Q CB -0.120 28.623 28.738 0.009 0.000 0.898 388 Q HN 0.413 nan 8.270 nan 0.000 0.426 389 K N 0.534 121.024 120.400 0.149 0.000 2.057 389 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 389 K C 2.058 178.735 176.600 0.128 0.000 1.050 389 K CA 0.683 57.044 56.287 0.125 0.000 0.935 389 K CB -0.343 32.230 32.500 0.122 0.000 0.715 389 K HN 0.146 nan 8.250 nan 0.000 0.439 390 L N 0.364 121.711 121.223 0.206 0.000 2.093 390 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 390 L C 2.302 179.280 176.870 0.180 0.000 1.085 390 L CA 1.518 56.464 54.840 0.176 0.000 0.755 390 L CB -0.645 41.563 42.059 0.249 0.000 0.904 390 L HN 0.149 nan 8.230 nan 0.000 0.435 391 Y N 0.009 120.370 120.300 0.102 0.000 2.181 391 Y HA -0.309 4.241 4.550 -0.000 0.000 0.288 391 Y C 2.773 178.765 175.900 0.152 0.000 1.146 391 Y CA 2.255 60.420 58.100 0.110 0.000 1.164 391 Y CB -0.249 38.233 38.460 0.037 0.000 0.982 391 Y HN 0.417 nan 8.280 nan 0.000 0.515 392 Q N -0.279 119.648 119.800 0.212 0.000 2.096 392 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 392 Q C 2.212 178.317 176.000 0.175 0.000 0.982 392 Q CA 1.892 57.783 55.803 0.147 0.000 0.850 392 Q CB -0.356 28.444 28.738 0.105 0.000 0.901 392 Q HN 0.571 nan 8.270 nan 0.000 0.422 393 L N 0.590 121.901 121.223 0.146 0.000 2.017 393 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 393 L C 2.065 179.116 176.870 0.303 0.000 1.073 393 L CA 1.631 56.587 54.840 0.193 0.000 0.745 393 L CB -0.426 41.699 42.059 0.110 0.000 0.894 393 L HN 0.315 nan 8.230 nan 0.000 0.432 394 I N -1.872 118.833 120.570 0.225 0.000 2.226 394 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 394 I C 2.290 178.467 176.117 0.100 0.000 1.100 394 I CA 1.790 63.239 61.300 0.249 0.000 1.374 394 I CB -0.466 37.588 38.000 0.089 0.000 1.057 394 I HN 0.502 nan 8.210 nan 0.000 0.413 395 W N 2.075 123.235 121.300 -0.233 0.000 2.335 395 W HA -0.215 4.445 4.660 0.000 0.000 0.311 395 W C 2.720 179.230 176.519 -0.015 0.000 1.213 395 W CA 1.560 58.781 57.345 -0.207 0.000 1.274 395 W CB -0.112 29.132 29.460 -0.359 0.000 1.148 395 W HN -0.093 nan 8.180 nan 0.000 0.498 396 R N -0.423 120.271 120.500 0.322 0.000 2.075 396 R HA -0.214 4.126 4.340 -0.000 0.000 0.232 396 R C 2.163 178.436 176.300 -0.045 0.000 1.126 396 R CA 1.755 57.966 56.100 0.185 0.000 0.963 396 R CB -0.799 29.674 30.300 0.288 0.000 0.858 396 R HN 0.191 nan 8.270 nan 0.000 0.435 397 Q N 0.437 120.184 119.800 -0.089 0.000 2.084 397 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 397 Q C 1.707 177.512 176.000 -0.325 0.000 0.978 397 Q CA 1.614 57.206 55.803 -0.352 0.000 0.844 397 Q CB -0.321 27.865 28.738 -0.919 0.000 0.898 397 Q HN 0.289 nan 8.270 nan 0.000 0.426 398 F N -0.535 119.177 119.950 -0.397 0.000 2.075 398 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 398 F C 1.838 177.424 175.800 -0.357 0.000 1.113 398 F CA 1.484 59.265 58.000 -0.365 0.000 1.218 398 F CB -0.650 38.147 39.000 -0.338 0.000 0.984 398 F HN -0.030 nan 8.300 nan 0.000 0.472 399 V N 0.694 120.232 119.914 -0.626 0.000 2.343 399 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 399 V C 2.775 178.648 176.094 -0.367 0.000 1.051 399 V CA 1.836 63.733 62.300 -0.673 0.000 1.036 399 V CB -1.606 29.731 31.823 -0.809 0.000 0.654 399 V HN 0.501 nan 8.190 nan 0.000 0.451 400 A N 0.084 122.756 122.820 -0.246 0.000 1.972 400 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 400 A C 2.375 179.852 177.584 -0.178 0.000 1.169 400 A CA 1.840 53.821 52.037 -0.093 0.000 0.635 400 A CB -1.065 17.963 19.000 0.047 0.000 0.810 400 A HN 0.826 nan 8.150 nan 0.000 0.446 401 C N -1.908 117.219 119.300 -0.288 0.000 2.437 401 C HA 0.029 4.489 4.460 -0.000 0.000 0.283 401 C C 1.622 176.578 174.990 -0.056 0.000 1.424 401 C CA 0.862 59.738 59.018 -0.236 0.000 1.782 401 C CB -0.946 26.571 27.740 -0.372 0.000 1.833 401 C HN 0.526 nan 8.230 nan 0.000 0.532 402 Q N 0.197 119.910 119.800 -0.145 0.000 2.188 402 Q HA 0.442 4.782 4.340 -0.000 0.000 0.212 402 Q C 0.220 176.206 176.000 -0.023 0.000 0.846 402 Q CA 0.251 56.000 55.803 -0.089 0.000 0.989 402 Q CB 0.348 28.974 28.738 -0.185 0.000 1.114 402 Q HN 0.755 nan 8.270 nan 0.000 0.488 403 M N 0.197 119.804 119.600 0.012 0.000 2.613 403 M HA 0.279 4.759 4.480 -0.000 0.000 0.301 403 M C 0.597 176.977 176.300 0.133 0.000 1.205 403 M CA -0.552 54.807 55.300 0.098 0.000 0.950 403 M CB 1.366 34.037 32.600 0.117 0.000 1.585 403 M HN -0.071 nan 8.290 nan 0.000 0.490 404 T N -1.160 113.499 114.554 0.175 0.000 2.813 404 T HA 0.367 4.717 4.350 -0.000 0.000 0.297 404 T C -2.601 172.260 174.700 0.269 0.000 1.036 404 T CA -1.467 60.742 62.100 0.180 0.000 1.044 404 T CB -0.038 68.942 68.868 0.188 0.000 0.993 404 T HN 0.259 nan 8.240 nan 0.000 0.535 405 P HA 0.377 nan 4.420 nan 0.000 0.270 405 P C -0.798 176.647 177.300 0.241 0.000 1.223 405 P CA -0.382 62.919 63.100 0.335 0.000 0.785 405 P CB 0.230 32.057 31.700 0.211 0.000 0.923 406 A N 2.365 125.287 122.820 0.170 0.000 2.316 406 A HA 0.420 4.740 4.320 -0.000 0.000 0.284 406 A C -0.172 177.351 177.584 -0.102 0.000 1.115 406 A CA -0.259 51.645 52.037 -0.221 0.000 0.812 406 A CB 0.246 18.968 19.000 -0.465 0.000 1.064 406 A HN 0.410 nan 8.150 nan 0.000 0.489 407 K N 1.193 121.456 120.400 -0.229 0.000 2.292 407 K HA 0.564 4.884 4.320 -0.000 0.000 0.257 407 K C -1.702 174.735 176.600 -0.272 0.000 0.940 407 K CA -0.166 56.068 56.287 -0.088 0.000 0.811 407 K CB 1.669 34.193 32.500 0.040 0.000 1.120 407 K HN 0.706 nan 8.250 nan 0.000 0.428 408 Y N -0.155 120.161 120.300 0.028 0.000 2.693 408 Y HA 0.328 4.878 4.550 -0.000 0.000 0.331 408 Y C -0.333 175.577 175.900 0.018 0.000 1.092 408 Y CA -1.076 57.033 58.100 0.014 0.000 1.131 408 Y CB 1.509 39.973 38.460 0.005 0.000 1.318 408 Y HN 0.406 nan 8.280 nan 0.000 0.510 409 D N 0.355 120.887 120.400 0.218 0.000 2.462 409 D HA 0.151 4.791 4.640 -0.000 0.000 0.245 409 D C -0.997 175.361 176.300 0.097 0.000 1.122 409 D CA -0.275 53.796 54.000 0.118 0.000 0.864 409 D CB 1.755 42.604 40.800 0.080 0.000 1.098 409 D HN 0.354 nan 8.370 nan 0.000 0.541 410 S N 2.011 117.751 115.700 0.068 0.000 2.443 410 S HA 0.315 4.785 4.470 -0.000 0.000 0.284 410 S C -0.011 174.606 174.600 0.029 0.000 1.206 410 S CA -0.006 58.211 58.200 0.028 0.000 1.074 410 S CB -0.163 63.046 63.200 0.015 0.000 0.963 410 S HN 0.330 nan 8.310 nan 0.000 0.501 411 T N 3.725 118.295 114.554 0.026 0.000 2.926 411 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 411 T C -0.684 174.030 174.700 0.023 0.000 1.054 411 T CA -0.755 61.361 62.100 0.027 0.000 1.015 411 T CB 1.799 70.687 68.868 0.033 0.000 1.167 411 T HN 0.428 nan 8.240 nan 0.000 0.526 412 T N 1.985 116.554 114.554 0.025 0.000 2.949 412 T HA 0.517 4.867 4.350 -0.000 0.000 0.300 412 T C -0.806 173.912 174.700 0.029 0.000 0.988 412 T CA -0.559 61.558 62.100 0.028 0.000 0.993 412 T CB 0.397 69.281 68.868 0.027 0.000 0.984 412 T HN 0.357 nan 8.240 nan 0.000 0.442 413 L N 3.056 124.299 121.223 0.033 0.000 2.307 413 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 413 L C 0.235 177.129 176.870 0.039 0.000 1.023 413 L CA -0.756 54.104 54.840 0.034 0.000 0.810 413 L CB 1.585 43.666 42.059 0.037 0.000 1.231 413 L HN 0.527 nan 8.230 nan 0.000 0.423 414 T N 2.575 117.149 114.554 0.033 0.000 2.779 414 T HA 0.543 4.893 4.350 -0.000 0.000 0.280 414 T C -0.214 174.506 174.700 0.033 0.000 0.987 414 T CA -0.398 61.721 62.100 0.032 0.000 0.966 414 T CB 1.951 70.827 68.868 0.012 0.000 0.933 414 T HN 0.178 nan 8.240 nan 0.000 0.442 415 V N 2.295 122.236 119.914 0.045 0.000 2.628 415 V HA 0.829 4.949 4.120 -0.000 0.000 0.306 415 V C 0.566 176.668 176.094 0.013 0.000 1.045 415 V CA -0.786 61.543 62.300 0.049 0.000 0.905 415 V CB 2.122 34.006 31.823 0.102 0.000 0.997 415 V HN 1.018 nan 8.190 nan 0.000 0.436 416 G N 2.158 110.948 108.800 -0.017 0.000 2.415 416 G HA2 0.709 4.669 3.960 -0.000 0.000 0.327 416 G HA3 0.709 4.669 3.960 -0.000 0.000 0.327 416 G C -0.717 174.082 174.900 -0.168 0.000 1.182 416 G CA -0.336 44.725 45.100 -0.064 0.000 0.924 416 G HN 1.176 nan 8.290 nan 0.000 0.470 417 A N 1.893 124.564 122.820 -0.248 0.000 2.569 417 A HA 0.787 5.107 4.320 -0.000 0.000 0.282 417 A C 0.837 178.316 177.584 -0.174 0.000 1.165 417 A CA 0.547 52.289 52.037 -0.492 0.000 0.747 417 A CB 0.433 18.652 19.000 -1.301 0.000 1.215 417 A HN 2.526 nan 8.150 nan 0.000 0.431 418 G N 2.223 110.963 108.800 -0.099 0.000 2.629 418 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.313 418 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.313 418 G C 0.442 175.341 174.900 -0.001 0.000 1.217 418 G CA 0.902 46.002 45.100 -0.000 0.000 0.994 418 G HN 0.651 nan 8.290 nan 0.000 0.549 419 D N 0.888 121.290 120.400 0.004 0.000 2.340 419 D HA 0.291 4.931 4.640 -0.000 0.000 0.220 419 D C 0.769 176.853 176.300 -0.361 0.000 1.039 419 D CA 0.412 54.290 54.000 -0.205 0.000 0.866 419 D CB -0.021 40.587 40.800 -0.320 0.000 0.913 419 D HN 0.179 nan 8.370 nan 0.000 0.523 420 F N 0.427 120.302 119.950 -0.125 0.000 2.408 420 F HA 0.439 4.966 4.527 0.000 0.000 0.325 420 F C 0.934 176.663 175.800 -0.118 0.000 1.082 420 F CA -0.945 56.973 58.000 -0.136 0.000 1.032 420 F CB 1.197 40.059 39.000 -0.230 0.000 1.259 420 F HN -0.461 nan 8.300 nan 0.000 0.503 421 R N 1.529 122.109 120.500 0.133 0.000 2.628 421 R HA 0.764 5.104 4.340 -0.000 0.000 0.288 421 R C -2.066 174.309 176.300 0.126 0.000 0.980 421 R CA -0.647 55.504 56.100 0.085 0.000 0.891 421 R CB 1.353 31.682 30.300 0.048 0.000 1.188 421 R HN 0.645 nan 8.270 nan 0.000 0.450 422 L N 2.406 123.684 121.223 0.091 0.000 2.309 422 L HA 0.651 4.991 4.340 -0.000 0.000 0.261 422 L C -0.717 176.211 176.870 0.096 0.000 1.021 422 L CA -0.716 54.183 54.840 0.098 0.000 0.823 422 L CB 2.160 44.277 42.059 0.098 0.000 1.366 422 L HN 0.588 nan 8.230 nan 0.000 0.423 423 K N 0.309 120.765 120.400 0.093 0.000 2.536 423 K HA 0.946 5.266 4.320 -0.000 0.000 0.269 423 K C -1.614 175.025 176.600 0.065 0.000 0.965 423 K CA -0.948 55.386 56.287 0.079 0.000 0.860 423 K CB 2.599 35.152 32.500 0.088 0.000 1.423 423 K HN 0.651 nan 8.250 nan 0.000 0.438 424 A N 1.740 124.592 122.820 0.053 0.000 2.455 424 A HA 0.699 5.019 4.320 -0.000 0.000 0.300 424 A C -1.311 176.295 177.584 0.036 0.000 1.040 424 A CA -0.784 51.279 52.037 0.043 0.000 0.697 424 A CB 1.369 20.392 19.000 0.039 0.000 1.265 424 A HN 0.663 nan 8.150 nan 0.000 0.407 425 R N 0.730 121.247 120.500 0.030 0.000 2.686 425 R HA 0.776 5.116 4.340 -0.000 0.000 0.286 425 R C 0.263 176.570 176.300 0.012 0.000 0.969 425 R CA -0.022 56.092 56.100 0.022 0.000 0.898 425 R CB 2.438 32.751 30.300 0.022 0.000 1.183 425 R HN 1.399 nan 8.270 nan 0.000 0.456 426 G N 1.498 110.301 108.800 0.005 0.000 2.566 426 G HA2 0.147 4.107 3.960 -0.000 0.000 0.138 426 G HA3 0.147 4.107 3.960 -0.000 0.000 0.138 426 G C -1.736 173.153 174.900 -0.017 0.000 1.133 426 G CA -0.880 44.212 45.100 -0.013 0.000 1.037 426 G HN 0.563 nan 8.290 nan 0.000 0.491 427 R N -0.566 119.922 120.500 -0.019 0.000 2.651 427 R HA 0.737 5.077 4.340 -0.000 0.000 0.278 427 R C -1.372 174.990 176.300 0.103 0.000 1.010 427 R CA -0.918 55.189 56.100 0.012 0.000 0.896 427 R CB 1.815 32.038 30.300 -0.129 0.000 1.211 427 R HN 0.444 nan 8.270 nan 0.000 0.456 428 I N 3.170 123.826 120.570 0.144 0.000 2.359 428 I HA 0.198 4.368 4.170 -0.000 0.000 0.294 428 I C -0.160 176.071 176.117 0.190 0.000 0.987 428 I CA -1.325 60.057 61.300 0.136 0.000 1.225 428 I CB 1.683 39.730 38.000 0.078 0.000 1.366 428 I HN 0.497 nan 8.210 nan 0.000 0.466 429 L N 7.482 128.779 121.223 0.124 0.000 2.410 429 L HA 0.225 4.565 4.340 -0.000 0.000 0.273 429 L C 0.925 177.747 176.870 -0.081 0.000 1.144 429 L CA 0.614 55.415 54.840 -0.064 0.000 0.863 429 L CB 0.201 42.192 42.059 -0.113 0.000 1.140 429 L HN 0.521 nan 8.230 nan 0.000 0.463 430 R N 4.122 124.542 120.500 -0.134 0.000 2.191 430 R HA 0.300 4.640 4.340 -0.000 0.000 0.196 430 R C -0.802 175.510 176.300 0.019 0.000 0.991 430 R CA 0.436 56.512 56.100 -0.039 0.000 1.075 430 R CB 0.055 30.349 30.300 -0.011 0.000 1.040 430 R HN 0.584 nan 8.270 nan 0.000 0.526 431 F N 1.953 121.741 119.950 -0.270 0.000 2.689 431 F HA 0.188 4.714 4.527 -0.000 0.000 0.332 431 F C 0.046 175.638 175.800 -0.346 0.000 1.209 431 F CA -1.705 56.137 58.000 -0.263 0.000 1.028 431 F CB 1.288 40.138 39.000 -0.249 0.000 1.291 431 F HN -0.039 nan 8.300 nan 0.000 0.500 432 D N 3.172 123.069 120.400 -0.839 0.000 2.178 432 D HA 0.102 4.742 4.640 -0.000 0.000 0.202 432 D C 1.607 177.318 176.300 -0.981 0.000 0.974 432 D CA 1.362 54.889 54.000 -0.788 0.000 0.841 432 D CB -0.704 39.810 40.800 -0.476 0.000 0.953 432 D HN 0.945 nan 8.370 nan 0.000 0.478 433 G N 1.467 109.294 108.800 -1.621 0.000 2.672 433 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.324 433 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.324 433 G C 1.099 175.812 174.900 -0.312 0.000 1.286 433 G CA 1.413 45.945 45.100 -0.947 0.000 1.004 433 G HN 0.477 nan 8.290 nan 0.000 0.548 434 W N 1.049 122.238 121.300 -0.185 0.000 2.364 434 W HA -0.090 4.570 4.660 -0.000 0.000 0.281 434 W C 2.202 178.631 176.519 -0.150 0.000 1.219 434 W CA 2.998 60.255 57.345 -0.146 0.000 1.220 434 W CB -1.834 27.568 29.460 -0.096 0.000 1.127 434 W HN 0.905 nan 8.180 nan 0.000 0.556 435 T N -0.682 113.296 114.554 -0.960 0.000 3.025 435 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 435 T C 1.724 176.198 174.700 -0.377 0.000 1.126 435 T CA 1.544 63.135 62.100 -0.848 0.000 1.105 435 T CB -0.446 67.866 68.868 -0.927 0.000 0.884 435 T HN 0.304 nan 8.240 nan 0.000 0.522 436 K N 1.067 121.273 120.400 -0.324 0.000 2.147 436 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 436 K C 2.191 178.718 176.600 -0.122 0.000 1.049 436 K CA 1.620 57.766 56.287 -0.236 0.000 0.936 436 K CB -0.145 32.143 32.500 -0.353 0.000 0.722 436 K HN 0.503 nan 8.250 nan 0.000 0.446 437 V N -2.074 117.790 119.914 -0.083 0.000 2.922 437 V HA 0.212 4.332 4.120 -0.000 0.000 0.242 437 V C 0.587 176.766 176.094 0.142 0.000 1.094 437 V CA -0.054 62.303 62.300 0.096 0.000 1.106 437 V CB 0.092 31.998 31.823 0.140 0.000 0.799 437 V HN 0.167 nan 8.190 nan 0.000 0.474 438 M N 2.447 122.131 119.600 0.140 0.000 2.023 438 M HA 0.679 5.159 4.480 -0.000 0.000 0.325 438 M C -3.020 173.344 176.300 0.108 0.000 0.963 438 M CA -2.301 53.123 55.300 0.206 0.000 0.928 438 M CB 1.391 34.206 32.600 0.358 0.000 1.429 438 M HN -0.034 nan 8.290 nan 0.000 0.404 439 P HA 0.129 nan 4.420 nan 0.000 0.264 439 P C -1.014 176.294 177.300 0.013 0.000 1.193 439 P CA 0.092 63.175 63.100 -0.028 0.000 0.763 439 P CB 0.511 32.215 31.700 0.007 0.000 0.810 440 A N 4.542 127.311 122.820 -0.085 0.000 2.440 440 A HA 0.271 4.591 4.320 -0.000 0.000 0.251 440 A C 0.400 178.022 177.584 0.064 0.000 1.089 440 A CA -0.347 51.713 52.037 0.039 0.000 0.779 440 A CB -0.355 18.619 19.000 -0.042 0.000 1.022 440 A HN 0.510 nan 8.150 nan 0.000 0.492 448 R N 0.798 121.272 120.500 -0.044 0.000 2.641 448 R HA 0.464 4.804 4.340 -0.000 0.000 0.269 448 R C -0.042 176.242 176.300 -0.026 0.000 1.074 448 R CA -0.324 55.759 56.100 -0.029 0.000 1.133 448 R CB 0.319 30.614 30.300 -0.008 0.000 1.029 448 R HN 0.194 nan 8.270 nan 0.000 0.488 449 I N 2.627 123.194 120.570 -0.004 0.000 2.352 449 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 449 I C 0.127 176.262 176.117 0.030 0.000 1.036 449 I CA 0.039 61.358 61.300 0.030 0.000 1.336 449 I CB 0.732 38.769 38.000 0.062 0.000 1.407 449 I HN 0.338 nan 8.210 nan 0.000 0.497 450 L N 8.621 129.867 121.223 0.038 0.000 2.322 450 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 450 L C -2.030 174.861 176.870 0.034 0.000 1.036 450 L CA -1.900 52.959 54.840 0.031 0.000 0.807 450 L CB 1.058 43.135 42.059 0.031 0.000 1.226 450 L HN 0.391 nan 8.230 nan 0.000 0.433 451 P HA 0.093 nan 4.420 nan 0.000 0.272 451 P C -0.831 176.484 177.300 0.025 0.000 1.223 451 P CA -0.417 62.696 63.100 0.021 0.000 0.784 451 P CB 0.953 32.662 31.700 0.014 0.000 0.923 452 A N 2.365 125.199 122.820 0.023 0.000 2.450 452 A HA 0.503 4.823 4.320 -0.000 0.000 0.255 452 A C 0.347 177.943 177.584 0.020 0.000 1.096 452 A CA -0.129 51.922 52.037 0.023 0.000 0.778 452 A CB -0.300 18.713 19.000 0.020 0.000 1.031 452 A HN 0.487 nan 8.150 nan 0.000 0.494 453 V N 0.507 120.435 119.914 0.022 0.000 3.147 453 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 453 V C -0.741 175.365 176.094 0.021 0.000 1.209 453 V CA -1.176 61.137 62.300 0.021 0.000 1.023 453 V CB 1.674 33.511 31.823 0.024 0.000 1.059 453 V HN 0.915 nan 8.190 nan 0.000 0.435 454 N N 0.659 119.370 118.700 0.019 0.000 2.328 454 N HA 0.454 5.194 4.740 -0.000 0.000 0.299 454 N C -1.101 174.419 175.510 0.017 0.000 1.179 454 N CA -1.062 51.998 53.050 0.017 0.000 0.793 454 N CB 2.218 40.713 38.487 0.014 0.000 1.366 454 N HN 0.890 nan 8.380 nan 0.000 0.493 455 K N 0.487 120.896 120.400 0.015 0.000 2.524 455 K HA 0.002 4.322 4.320 -0.000 0.000 0.279 455 K C 0.850 177.458 176.600 0.013 0.000 0.993 455 K CA 1.266 57.561 56.287 0.014 0.000 1.030 455 K CB -0.074 32.432 32.500 0.010 0.000 0.891 455 K HN 0.783 nan 8.250 nan 0.000 0.488 456 G N 3.000 111.809 108.800 0.015 0.000 2.234 456 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 456 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 456 G C -0.298 174.614 174.900 0.020 0.000 0.997 456 G CA 0.149 45.258 45.100 0.015 0.000 0.623 456 G HN 0.729 nan 8.290 nan 0.000 0.514 457 D N 1.420 121.834 120.400 0.022 0.000 2.423 457 D HA 0.551 5.191 4.640 -0.000 0.000 0.238 457 D C 0.751 177.072 176.300 0.035 0.000 1.142 457 D CA 1.027 55.042 54.000 0.025 0.000 0.884 457 D CB 1.218 42.032 40.800 0.023 0.000 1.199 457 D HN 0.777 nan 8.370 nan 0.000 0.438 458 A N 2.223 125.063 122.820 0.034 0.000 2.306 458 A HA 0.648 4.968 4.320 -0.000 0.000 0.314 458 A C -0.372 177.237 177.584 0.042 0.000 1.164 458 A CA -0.592 51.473 52.037 0.047 0.000 0.822 458 A CB 0.533 19.556 19.000 0.039 0.000 1.130 458 A HN 0.516 nan 8.150 nan 0.000 0.496 459 L N 0.922 122.182 121.223 0.062 0.000 2.333 459 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 459 L C -0.170 176.681 176.870 -0.032 0.000 1.010 459 L CA -0.670 54.180 54.840 0.017 0.000 0.818 459 L CB 2.373 44.449 42.059 0.029 0.000 1.306 459 L HN 0.642 nan 8.230 nan 0.000 0.430 460 T N 2.552 117.054 114.554 -0.087 0.000 2.758 460 T HA 0.400 4.750 4.350 -0.000 0.000 0.285 460 T C -0.423 174.138 174.700 -0.233 0.000 0.981 460 T CA -0.388 61.638 62.100 -0.123 0.000 0.965 460 T CB 1.430 70.254 68.868 -0.074 0.000 0.927 460 T HN 0.249 nan 8.240 nan 0.000 0.448 461 L N 4.817 125.826 121.223 -0.356 0.000 2.367 461 L HA 0.366 4.706 4.340 -0.000 0.000 0.275 461 L C 0.602 177.339 176.870 -0.222 0.000 1.129 461 L CA 0.514 55.090 54.840 -0.440 0.000 0.839 461 L CB 0.715 42.412 42.059 -0.603 0.000 1.133 461 L HN 0.529 nan 8.230 nan 0.000 0.453 462 V N 3.672 123.481 119.914 -0.175 0.000 3.484 462 V HA 0.324 4.444 4.120 -0.000 0.000 0.252 462 V C 0.282 176.326 176.094 -0.082 0.000 1.282 462 V CA 0.345 62.582 62.300 -0.105 0.000 1.104 462 V CB 0.297 32.072 31.823 -0.081 0.000 0.868 462 V HN 0.898 nan 8.190 nan 0.000 0.457 463 E N -0.282 119.864 120.200 -0.089 0.000 2.375 463 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 463 E C -2.038 174.530 176.600 -0.052 0.000 0.972 463 E CA -0.516 55.850 56.400 -0.056 0.000 0.782 463 E CB 2.103 31.781 29.700 -0.036 0.000 1.229 463 E HN 0.142 nan 8.360 nan 0.000 0.439 464 L N 2.135 123.340 121.223 -0.030 0.000 2.386 464 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 464 L C -0.853 176.025 176.870 0.015 0.000 0.993 464 L CA -0.622 54.209 54.840 -0.014 0.000 0.819 464 L CB 2.474 44.518 42.059 -0.024 0.000 1.294 464 L HN 0.531 nan 8.230 nan 0.000 0.414 465 T N 3.272 117.850 114.554 0.040 0.000 2.934 465 T HA 0.368 4.718 4.350 -0.000 0.000 0.328 465 T C -2.661 172.109 174.700 0.116 0.000 1.068 465 T CA -1.029 61.109 62.100 0.065 0.000 1.018 465 T CB 1.367 70.266 68.868 0.052 0.000 1.009 465 T HN 0.282 nan 8.240 nan 0.000 0.471 466 P HA 0.691 nan 4.420 nan 0.000 0.288 466 P C -1.321 176.158 177.300 0.298 0.000 1.267 466 P CA -0.587 62.673 63.100 0.266 0.000 0.815 466 P CB 1.428 33.278 31.700 0.251 0.000 0.989 467 A N 2.292 125.288 122.820 0.293 0.000 2.475 467 A HA 0.503 4.823 4.320 -0.000 0.000 0.301 467 A C -0.810 176.527 177.584 -0.411 0.000 1.059 467 A CA -0.709 51.315 52.037 -0.022 0.000 0.710 467 A CB 1.653 20.594 19.000 -0.098 0.000 1.288 467 A HN 0.566 nan 8.150 nan 0.000 0.408 468 Q N 1.729 120.896 119.800 -1.054 0.000 2.271 468 Q HA 0.464 4.804 4.340 -0.000 0.000 0.258 468 Q C -1.163 174.041 176.000 -1.326 0.000 0.936 468 Q CA -0.410 54.347 55.803 -1.744 0.000 0.909 468 Q CB 0.658 28.161 28.738 -2.059 0.000 1.253 468 Q HN 0.877 nan 8.270 nan 0.000 0.440 469 H N 3.145 121.381 119.070 -1.390 0.000 2.731 469 H HA 0.423 4.979 4.556 -0.000 0.000 0.368 469 H C -1.167 173.428 175.328 -1.221 0.000 1.168 469 H CA -0.595 54.755 56.048 -1.163 0.000 1.181 469 H CB 1.331 30.257 29.762 -1.392 0.000 1.743 469 H HN 0.532 nan 8.280 nan 0.000 0.547 470 F N -0.128 119.686 119.950 -0.226 0.000 2.520 470 F HA 0.143 4.670 4.527 -0.000 0.000 0.322 470 F C 1.567 177.437 175.800 0.117 0.000 1.103 470 F CA -0.624 57.346 58.000 -0.050 0.000 0.926 470 F CB 2.031 40.991 39.000 -0.067 0.000 1.154 470 F HN 0.489 nan 8.300 nan 0.000 0.453 471 T N 0.716 115.485 114.554 0.357 0.000 2.699 471 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 471 T C 0.612 175.425 174.700 0.189 0.000 1.036 471 T CA 1.535 63.798 62.100 0.272 0.000 1.147 471 T CB -0.307 68.672 68.868 0.186 0.000 0.862 471 T HN 0.571 nan 8.240 nan 0.000 0.446 472 K N 0.000 120.505 120.400 0.175 0.000 2.780 472 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 472 K CA 0.000 56.348 56.287 0.101 0.000 0.838 472 K CB 0.000 32.537 32.500 0.062 0.000 1.064 472 K HN 0.000 nan 8.250 nan 0.000 0.543