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 3f2r_1_B DATA FIRST_RESID 90 DATA SEQUENCE RAYLWCKEFL PXAWXXXXXX XXXXXXXXXX XXXMLFQCXX XXXXXXXXXX DATA SEQUENCE XRKVLLRLXX XXXXXXXXXX XXXXXXXXXX XXXXXXXMVL ESVMFAILAE DATA SEQUENCE RSLGPKLYGI FPQGRLEQFI PSRRLDTEEL SLPDISAEIA EKMATFHGMK DATA SEQUENCE MPFNKEPKWL FGTMEKYLKE VLRIKFTEES RIKKLHKLLS YNLPLELENL DATA SEQUENCE RSLLESTPSP VVFCHNDCQE GNILLLEGRE NSEKQKLMLI DFEYSSYNYR DATA SEQUENCE GFDIGNHFCE WMYDYSYEKY PFFRANIRKY PTKKQQLHFI SSYLPAFQND DATA SEQUENCE FENLSTEEKS IIKEEMLLEV NRFALASHFL WGLWSIVQAK ISSIEFGYMD DATA SEQUENCE YAQARFDAYF HQKRKLGV 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 90 R HA 0.000 nan 4.340 nan 0.000 0.208 90 R C 0.000 175.624 176.300 -1.126 0.000 0.893 90 R CA 0.000 55.708 56.100 -0.654 0.000 0.921 90 R CB 0.000 29.939 30.300 -0.601 0.000 0.687 91 A N -0.774 121.676 122.820 -0.617 0.000 2.197 91 A HA 0.317 4.628 4.320 -0.016 0.000 0.210 91 A C 1.806 179.347 177.584 -0.072 0.000 1.180 91 A CA 1.190 53.045 52.037 -0.304 0.000 0.846 91 A CB -0.403 18.573 19.000 -0.040 0.000 0.884 91 A HN 0.799 nan 8.150 nan 0.000 0.487 92 Y N 1.093 121.290 120.300 -0.172 0.000 2.224 92 Y HA -0.173 4.372 4.550 -0.008 0.000 0.289 92 Y C 1.701 177.578 175.900 -0.037 0.000 1.146 92 Y CA 1.794 59.862 58.100 -0.052 0.000 1.182 92 Y CB -0.350 38.074 38.460 -0.061 0.000 0.983 92 Y HN 0.225 nan 8.280 nan 0.000 0.524 93 L N -1.574 119.427 121.223 -0.370 0.000 2.005 93 L HA -0.243 4.088 4.340 -0.016 0.000 0.207 93 L C 2.449 179.198 176.870 -0.202 0.000 1.072 93 L CA 1.209 55.804 54.840 -0.408 0.000 0.744 93 L CB -0.906 40.939 42.059 -0.357 0.000 0.895 93 L HN 0.311 nan 8.230 nan 0.000 0.433 94 W N -0.030 121.135 121.300 -0.225 0.000 2.290 94 W HA -0.271 4.371 4.660 -0.030 0.000 0.318 94 W C 2.696 179.161 176.519 -0.090 0.000 1.248 94 W CA 0.991 58.172 57.345 -0.275 0.000 1.263 94 W CB -1.551 27.514 29.460 -0.658 0.000 1.147 94 W HN 0.294 nan 8.180 nan 0.000 0.494 95 C N -0.197 119.153 119.300 0.084 0.000 2.457 95 C HA -0.082 4.369 4.460 -0.016 0.000 0.278 95 C C 3.045 178.067 174.990 0.054 0.000 1.309 95 C CA 2.087 61.105 59.018 -0.001 0.000 1.735 95 C CB -1.452 26.332 27.740 0.073 0.000 1.992 95 C HN 0.452 nan 8.230 nan 0.000 0.493 96 K N 1.114 121.478 120.400 -0.059 0.000 2.026 96 K HA -0.198 4.112 4.320 -0.016 0.000 0.208 96 K C 1.612 178.217 176.600 0.008 0.000 1.048 96 K CA 1.991 58.235 56.287 -0.072 0.000 0.929 96 K CB -0.754 31.529 32.500 -0.362 0.000 0.713 96 K HN 0.740 nan 8.250 nan 0.000 0.439 97 E N -1.492 118.722 120.200 0.023 0.000 2.086 97 E HA 0.083 4.424 4.350 -0.016 0.000 0.190 97 E C 1.890 178.453 176.600 -0.063 0.000 0.975 97 E CA 0.995 57.387 56.400 -0.014 0.000 0.813 97 E CB -0.030 29.658 29.700 -0.021 0.000 0.768 97 E HN 0.623 nan 8.360 nan 0.000 0.457 98 F N 0.666 120.606 119.950 -0.018 0.000 2.446 98 F HA 0.134 4.673 4.527 0.019 0.000 0.292 98 F C 0.940 176.709 175.800 -0.052 0.000 1.096 98 F CA 0.076 58.075 58.000 -0.001 0.000 1.438 98 F CB 0.431 39.460 39.000 0.048 0.000 1.107 98 F HN -0.175 nan 8.300 nan 0.000 0.546 99 L N 1.908 123.142 121.223 0.018 0.000 2.312 99 L HA 0.338 4.668 4.340 -0.016 0.000 0.281 99 L C -2.106 174.756 176.870 -0.014 0.000 1.070 99 L CA -2.095 52.620 54.840 -0.209 0.000 0.805 99 L CB 0.624 42.155 42.059 -0.879 0.000 1.174 99 L HN -0.204 nan 8.230 nan 0.000 0.434 124 L N 1.440 122.423 121.223 -0.399 0.000 2.464 124 L HA 0.773 5.103 4.340 -0.016 0.000 0.266 124 L C -1.651 174.961 176.870 -0.429 0.000 0.965 124 L CA -0.305 54.420 54.840 -0.192 0.000 0.833 124 L CB 1.683 43.690 42.059 -0.085 0.000 1.296 124 L HN 0.632 nan 8.230 nan 0.000 0.405 125 F N 0.451 120.461 119.950 0.100 0.000 2.654 125 F HA 0.599 5.118 4.527 -0.014 0.000 0.334 125 F C -0.023 175.855 175.800 0.129 0.000 1.078 125 F CA -0.744 57.322 58.000 0.110 0.000 0.986 125 F CB 1.834 40.903 39.000 0.115 0.000 1.362 125 F HN 0.344 nan 8.300 nan 0.000 0.498 126 Q N 0.547 120.526 119.800 0.299 0.000 2.394 126 Q HA 0.702 5.032 4.340 -0.016 0.000 0.273 126 Q C -1.676 174.410 176.000 0.144 0.000 1.089 126 Q CA -0.510 55.389 55.803 0.161 0.000 0.812 126 Q CB 2.398 31.146 28.738 0.016 0.000 1.353 126 Q HN 0.893 nan 8.270 nan 0.000 0.438 142 K N 2.209 122.733 120.400 0.207 0.000 2.221 142 K HA 0.691 5.002 4.320 -0.016 0.000 0.258 142 K C -0.035 176.673 176.600 0.180 0.000 0.944 142 K CA -0.252 56.108 56.287 0.123 0.000 0.823 142 K CB 1.480 33.873 32.500 -0.180 0.000 1.113 142 K HN 0.270 nan 8.250 nan 0.000 0.431 143 V N -1.129 118.879 119.914 0.156 0.000 3.141 143 V HA 0.901 5.012 4.120 -0.016 0.000 0.312 143 V C -1.103 175.139 176.094 0.246 0.000 1.157 143 V CA -1.111 61.305 62.300 0.193 0.000 1.041 143 V CB 1.688 33.505 31.823 -0.009 0.000 1.071 143 V HN 0.841 nan 8.190 nan 0.000 0.441 144 L N 2.167 123.560 121.223 0.284 0.000 2.365 144 L HA 0.818 5.148 4.340 -0.016 0.000 0.273 144 L C -0.941 176.048 176.870 0.199 0.000 1.000 144 L CA -0.540 54.466 54.840 0.278 0.000 0.819 144 L CB 1.594 43.822 42.059 0.281 0.000 1.284 144 L HN 0.950 nan 8.230 nan 0.000 0.418 145 L N 4.732 126.098 121.223 0.239 0.000 2.322 145 L HA 0.653 4.983 4.340 -0.016 0.000 0.281 145 L C -0.872 176.125 176.870 0.212 0.000 1.014 145 L CA -0.251 54.713 54.840 0.206 0.000 0.815 145 L CB 1.423 43.639 42.059 0.261 0.000 1.247 145 L HN 0.733 nan 8.230 nan 0.000 0.421 146 R N 4.928 125.449 120.500 0.034 0.000 2.320 146 R HA 0.790 5.121 4.340 -0.016 0.000 0.319 146 R C -1.315 174.959 176.300 -0.043 0.000 0.969 146 R CA -0.332 55.760 56.100 -0.012 0.000 0.857 146 R CB 0.868 31.079 30.300 -0.149 0.000 1.160 146 R HN 0.784 nan 8.270 nan 0.000 0.491 178 V N 1.191 121.113 119.914 0.013 0.000 2.282 178 V HA -0.280 3.831 4.120 -0.016 0.000 0.249 178 V C 2.343 178.481 176.094 0.073 0.000 1.057 178 V CA 2.215 64.539 62.300 0.040 0.000 1.032 178 V CB -0.592 31.262 31.823 0.051 0.000 0.645 178 V HN 0.425 nan 8.190 nan 0.000 0.447 179 L N -0.159 121.099 121.223 0.058 0.000 2.027 179 L HA -0.183 4.147 4.340 -0.016 0.000 0.206 179 L C 2.849 179.729 176.870 0.016 0.000 1.074 179 L CA 2.107 56.977 54.840 0.051 0.000 0.745 179 L CB -0.785 41.193 42.059 -0.134 0.000 0.898 179 L HN 0.440 nan 8.230 nan 0.000 0.433 180 E N -0.074 120.113 120.200 -0.022 0.000 2.110 180 E HA -0.191 4.150 4.350 -0.016 0.000 0.193 180 E C 2.218 178.866 176.600 0.080 0.000 0.988 180 E CA 1.509 57.915 56.400 0.011 0.000 0.804 180 E CB -0.183 29.499 29.700 -0.030 0.000 0.745 180 E HN 0.599 nan 8.360 nan 0.000 0.458 181 S N -0.088 115.638 115.700 0.043 0.000 2.356 181 S HA -0.131 4.329 4.470 -0.016 0.000 0.223 181 S C 2.141 176.807 174.600 0.110 0.000 1.032 181 S CA 1.414 59.640 58.200 0.043 0.000 1.005 181 S CB -0.468 62.728 63.200 -0.006 0.000 0.867 181 S HN 0.396 nan 8.310 nan 0.000 0.449 182 V N 2.418 122.409 119.914 0.129 0.000 2.295 182 V HA -0.204 3.907 4.120 -0.016 0.000 0.246 182 V C 2.350 178.533 176.094 0.149 0.000 1.049 182 V CA 2.006 64.385 62.300 0.132 0.000 1.024 182 V CB -0.652 31.275 31.823 0.174 0.000 0.648 182 V HN 0.495 nan 8.190 nan 0.000 0.447 183 M N -0.841 118.917 119.600 0.263 0.000 2.080 183 M HA -0.232 4.238 4.480 -0.016 0.000 0.260 183 M C 2.158 178.500 176.300 0.070 0.000 1.068 183 M CA 2.280 57.709 55.300 0.215 0.000 1.109 183 M CB -0.313 32.437 32.600 0.250 0.000 1.342 183 M HN 0.362 nan 8.290 nan 0.000 0.405 184 F N 0.794 120.746 119.950 0.004 0.000 2.171 184 F HA -0.130 4.386 4.527 -0.018 0.000 0.300 184 F C 2.261 178.031 175.800 -0.049 0.000 1.090 184 F CA 1.618 59.618 58.000 0.001 0.000 1.293 184 F CB -0.405 38.628 39.000 0.056 0.000 1.013 184 F HN 0.234 nan 8.300 nan 0.000 0.486 185 A N 0.718 123.616 122.820 0.129 0.000 1.877 185 A HA -0.177 4.134 4.320 -0.016 0.000 0.216 185 A C 2.268 179.795 177.584 -0.095 0.000 1.186 185 A CA 2.006 54.056 52.037 0.022 0.000 0.620 185 A CB -1.182 17.842 19.000 0.039 0.000 0.822 185 A HN 0.476 nan 8.150 nan 0.000 0.443 186 I N -0.291 120.211 120.570 -0.114 0.000 2.226 186 I HA -0.264 3.896 4.170 -0.016 0.000 0.245 186 I C 2.337 178.306 176.117 -0.246 0.000 1.100 186 I CA 1.228 62.420 61.300 -0.179 0.000 1.374 186 I CB -0.377 37.495 38.000 -0.212 0.000 1.057 186 I HN 0.298 nan 8.210 nan 0.000 0.413 187 L N 0.397 121.425 121.223 -0.325 0.000 2.093 187 L HA -0.139 4.192 4.340 -0.016 0.000 0.208 187 L C 2.872 179.531 176.870 -0.352 0.000 1.085 187 L CA 1.069 55.666 54.840 -0.404 0.000 0.755 187 L CB -0.779 40.915 42.059 -0.609 0.000 0.904 187 L HN 0.216 nan 8.230 nan 0.000 0.435 188 A N -0.086 122.497 122.820 -0.395 0.000 1.877 188 A HA -0.192 4.118 4.320 -0.016 0.000 0.216 188 A C 2.218 179.685 177.584 -0.196 0.000 1.186 188 A CA 1.415 53.259 52.037 -0.322 0.000 0.620 188 A CB -0.375 18.430 19.000 -0.325 0.000 0.822 188 A HN 0.313 nan 8.150 nan 0.000 0.443 189 E N 0.053 120.153 120.200 -0.166 0.000 2.130 189 E HA -0.187 4.154 4.350 -0.016 0.000 0.196 189 E C 1.865 178.394 176.600 -0.117 0.000 0.998 189 E CA 1.241 57.569 56.400 -0.120 0.000 0.806 189 E CB -0.288 29.346 29.700 -0.109 0.000 0.738 189 E HN 0.644 nan 8.360 nan 0.000 0.459 190 R N 0.046 120.458 120.500 -0.146 0.000 2.334 190 R HA 0.129 4.460 4.340 -0.016 0.000 0.220 190 R C 0.380 176.613 176.300 -0.112 0.000 0.917 190 R CA 0.314 56.336 56.100 -0.130 0.000 1.073 190 R CB 0.256 30.460 30.300 -0.160 0.000 1.056 190 R HN -0.079 nan 8.270 nan 0.000 0.506 191 S N 0.206 115.839 115.700 -0.112 0.000 3.587 191 S HA -0.145 4.315 4.470 -0.016 0.000 0.337 191 S C 0.625 175.181 174.600 -0.072 0.000 1.119 191 S CA 0.597 58.746 58.200 -0.084 0.000 0.976 191 S CB -1.531 61.638 63.200 -0.053 0.000 0.922 191 S HN 0.402 nan 8.310 nan 0.000 0.503 192 L N -0.479 120.680 121.223 -0.107 0.000 2.590 192 L HA 0.363 4.693 4.340 -0.016 0.000 0.227 192 L C 1.350 178.210 176.870 -0.017 0.000 1.099 192 L CA 0.581 55.384 54.840 -0.062 0.000 0.872 192 L CB 0.338 42.327 42.059 -0.117 0.000 1.088 192 L HN 0.450 nan 8.230 nan 0.000 0.479 193 G N -0.823 107.909 108.800 -0.114 0.000 2.816 193 G HA2 0.569 4.519 3.960 -0.016 0.000 0.288 193 G HA3 0.569 4.519 3.960 -0.016 0.000 0.288 193 G C -2.868 171.949 174.900 -0.138 0.000 1.334 193 G CA -1.201 43.849 45.100 -0.082 0.000 0.978 193 G HN -0.280 nan 8.290 nan 0.000 0.493 194 P HA 0.204 nan 4.420 nan 0.000 0.271 194 P C -0.329 176.856 177.300 -0.191 0.000 1.218 194 P CA -0.178 62.889 63.100 -0.054 0.000 0.780 194 P CB 0.608 32.402 31.700 0.157 0.000 0.901 195 K N 1.474 121.768 120.400 -0.176 0.000 2.436 195 K HA 0.161 4.471 4.320 -0.016 0.000 0.275 195 K C -0.078 176.321 176.600 -0.335 0.000 0.999 195 K CA -0.286 55.811 56.287 -0.317 0.000 0.980 195 K CB 0.076 32.304 32.500 -0.454 0.000 0.919 195 K HN 0.313 nan 8.250 nan 0.000 0.484 196 L N 3.618 124.711 121.223 -0.217 0.000 2.265 196 L HA 0.191 4.521 4.340 -0.016 0.000 0.289 196 L C -0.611 176.161 176.870 -0.163 0.000 1.033 196 L CA 0.135 54.959 54.840 -0.026 0.000 0.814 196 L CB 0.545 42.718 42.059 0.190 0.000 1.203 196 L HN 0.582 nan 8.230 nan 0.000 0.423 197 Y N 3.518 123.872 120.300 0.090 0.000 2.507 197 Y HA 0.575 5.113 4.550 -0.020 0.000 0.263 197 Y C 1.255 177.222 175.900 0.111 0.000 1.093 197 Y CA -0.116 58.029 58.100 0.075 0.000 1.285 197 Y CB 0.490 38.966 38.460 0.026 0.000 1.115 197 Y HN 0.600 nan 8.280 nan 0.000 0.533 198 G N 0.118 109.006 108.800 0.148 0.000 2.746 198 G HA2 0.570 4.520 3.960 -0.016 0.000 0.297 198 G HA3 0.570 4.520 3.960 -0.016 0.000 0.297 198 G C -1.924 172.824 174.900 -0.255 0.000 1.426 198 G CA -0.466 44.656 45.100 0.037 0.000 0.989 198 G HN -0.004 nan 8.290 nan 0.000 0.520 199 I N 1.811 122.253 120.570 -0.214 0.000 2.571 199 I HA 0.760 4.920 4.170 -0.016 0.000 0.289 199 I C -1.316 174.654 176.117 -0.244 0.000 1.115 199 I CA -1.195 59.853 61.300 -0.421 0.000 1.045 199 I CB 1.556 39.450 38.000 -0.177 0.000 1.238 199 I HN 0.539 nan 8.210 nan 0.000 0.424 200 F N 5.020 124.760 119.950 -0.351 0.000 2.754 200 F HA 0.688 5.202 4.527 -0.022 0.000 0.320 200 F C -2.365 173.297 175.800 -0.229 0.000 1.156 200 F CA -1.669 56.164 58.000 -0.278 0.000 0.950 200 F CB -0.409 38.295 39.000 -0.494 0.000 1.388 200 F HN 0.115 nan 8.300 nan 0.000 0.485 201 P HA -0.075 nan 4.420 nan 0.000 0.215 201 P C 0.594 177.890 177.300 -0.007 0.000 1.157 201 P CA 1.637 64.758 63.100 0.035 0.000 0.863 201 P CB 0.096 31.858 31.700 0.104 0.000 0.787 202 Q N -0.894 118.954 119.800 0.081 0.000 2.365 202 Q HA 0.391 4.722 4.340 -0.016 0.000 0.203 202 Q C 0.910 176.840 176.000 -0.117 0.000 0.929 202 Q CA 0.480 56.324 55.803 0.068 0.000 0.948 202 Q CB 0.109 29.028 28.738 0.301 0.000 1.043 202 Q HN 0.263 nan 8.270 nan 0.000 0.505 203 G N 0.184 108.724 108.800 -0.434 0.000 2.373 203 G HA2 0.242 4.192 3.960 -0.016 0.000 0.250 203 G HA3 0.242 4.192 3.960 -0.016 0.000 0.250 203 G C -1.650 172.368 174.900 -1.470 0.000 1.304 203 G CA -0.625 44.068 45.100 -0.679 0.000 0.948 203 G HN 0.211 nan 8.290 nan 0.000 0.474 204 R N -1.134 118.617 120.500 -1.249 0.000 2.664 204 R HA 0.616 4.947 4.340 -0.016 0.000 0.260 204 R C -1.987 173.988 176.300 -0.542 0.000 1.062 204 R CA -0.995 54.387 56.100 -1.197 0.000 0.902 204 R CB 0.635 30.451 30.300 -0.806 0.000 1.258 204 R HN 0.598 nan 8.270 nan 0.000 0.465 205 L N 2.204 123.234 121.223 -0.322 0.000 2.295 205 L HA 0.531 4.861 4.340 -0.016 0.000 0.285 205 L C -0.213 176.678 176.870 0.035 0.000 1.035 205 L CA -0.465 54.357 54.840 -0.029 0.000 0.806 205 L CB 1.713 43.816 42.059 0.073 0.000 1.214 205 L HN 0.700 nan 8.230 nan 0.000 0.426 206 E N 1.776 122.046 120.200 0.117 0.000 2.410 206 E HA 0.309 4.649 4.350 -0.016 0.000 0.269 206 E C -1.345 175.417 176.600 0.271 0.000 0.937 206 E CA -1.018 55.466 56.400 0.140 0.000 0.793 206 E CB 1.986 31.770 29.700 0.140 0.000 1.314 206 E HN 0.441 nan 8.360 nan 0.000 0.447 207 Q N 1.170 121.069 119.800 0.165 0.000 2.364 207 Q HA 0.093 4.424 4.340 -0.016 0.000 0.267 207 Q C -1.306 174.880 176.000 0.309 0.000 0.999 207 Q CA -0.085 55.910 55.803 0.320 0.000 0.886 207 Q CB 0.443 29.263 28.738 0.137 0.000 1.243 207 Q HN 0.478 nan 8.270 nan 0.000 0.415 208 F N 5.463 125.540 119.950 0.211 0.000 2.391 208 F HA 0.429 4.945 4.527 -0.017 0.000 0.359 208 F C -1.051 174.826 175.800 0.129 0.000 1.122 208 F CA -0.662 57.430 58.000 0.152 0.000 1.120 208 F CB 0.546 39.637 39.000 0.152 0.000 1.142 208 F HN 0.438 nan 8.300 nan 0.000 0.483 209 I N 8.592 128.919 120.570 -0.406 0.000 2.359 209 I HA 0.304 4.465 4.170 -0.016 0.000 0.284 209 I C -2.236 173.622 176.117 -0.432 0.000 1.018 209 I CA -2.182 58.974 61.300 -0.240 0.000 1.173 209 I CB 1.138 39.069 38.000 -0.115 0.000 1.326 209 I HN 0.461 nan 8.210 nan 0.000 0.462 210 P HA 0.047 nan 4.420 nan 0.000 0.258 210 P C -0.478 176.768 177.300 -0.091 0.000 1.187 210 P CA 0.418 63.461 63.100 -0.095 0.000 0.767 210 P CB 0.341 32.095 31.700 0.090 0.000 0.770 211 S N 2.583 118.217 115.700 -0.110 0.000 2.660 211 S HA 0.741 5.201 4.470 -0.016 0.000 0.264 211 S C -1.206 173.359 174.600 -0.059 0.000 1.131 211 S CA -1.221 56.934 58.200 -0.075 0.000 0.846 211 S CB 1.732 64.874 63.200 -0.097 0.000 1.151 211 S HN 0.563 nan 8.310 nan 0.000 0.486 212 R N -0.509 119.967 120.500 -0.041 0.000 2.774 212 R HA 0.745 5.075 4.340 -0.016 0.000 0.272 212 R C -1.121 175.160 176.300 -0.030 0.000 1.000 212 R CA -1.179 54.904 56.100 -0.029 0.000 0.906 212 R CB 0.855 31.149 30.300 -0.009 0.000 1.227 212 R HN 0.494 nan 8.270 nan 0.000 0.468 213 R N 1.425 121.910 120.500 -0.025 0.000 2.694 213 R HA 0.225 4.555 4.340 -0.016 0.000 0.268 213 R C 0.274 176.565 176.300 -0.016 0.000 1.061 213 R CA -0.482 55.605 56.100 -0.022 0.000 1.133 213 R CB 0.025 30.316 30.300 -0.015 0.000 1.020 213 R HN 0.566 nan 8.270 nan 0.000 0.475 214 L N 1.659 122.871 121.223 -0.018 0.000 2.479 214 L HA 0.001 4.332 4.340 -0.016 0.000 0.270 214 L C 0.668 177.528 176.870 -0.018 0.000 1.236 214 L CA 0.425 55.252 54.840 -0.022 0.000 0.823 214 L CB 0.243 42.286 42.059 -0.027 0.000 1.098 214 L HN 0.349 nan 8.230 nan 0.000 0.500 215 D N -0.132 120.248 120.400 -0.032 0.000 2.229 215 D HA 0.142 4.772 4.640 -0.016 0.000 0.249 215 D C 1.025 177.285 176.300 -0.066 0.000 1.027 215 D CA -0.338 53.643 54.000 -0.032 0.000 0.923 215 D CB 1.753 42.533 40.800 -0.034 0.000 1.174 215 D HN 0.522 nan 8.370 nan 0.000 0.443 216 T N 0.893 115.411 114.554 -0.061 0.000 2.653 216 T HA -0.217 4.123 4.350 -0.016 0.000 0.268 216 T C 1.576 176.159 174.700 -0.194 0.000 1.035 216 T CA 1.481 63.517 62.100 -0.107 0.000 1.154 216 T CB -0.063 68.753 68.868 -0.086 0.000 0.862 216 T HN 0.559 nan 8.240 nan 0.000 0.441 217 E N 1.775 121.879 120.200 -0.161 0.000 2.265 217 E HA -0.186 4.155 4.350 -0.016 0.000 0.196 217 E C 1.590 178.042 176.600 -0.247 0.000 0.996 217 E CA 1.113 57.397 56.400 -0.194 0.000 0.832 217 E CB -0.415 29.208 29.700 -0.128 0.000 0.756 217 E HN 0.611 nan 8.360 nan 0.000 0.491 218 E N 0.704 120.779 120.200 -0.209 0.000 2.358 218 E HA 0.041 4.382 4.350 -0.016 0.000 0.195 218 E C 2.155 178.591 176.600 -0.274 0.000 1.010 218 E CA 0.085 56.368 56.400 -0.195 0.000 0.856 218 E CB -0.085 29.546 29.700 -0.115 0.000 0.795 218 E HN 0.262 nan 8.360 nan 0.000 0.504 219 L N 0.912 121.880 121.223 -0.425 0.000 2.187 219 L HA -0.164 4.166 4.340 -0.016 0.000 0.213 219 L C 2.379 178.745 176.870 -0.841 0.000 1.100 219 L CA 1.252 55.748 54.840 -0.573 0.000 0.765 219 L CB -0.392 41.145 42.059 -0.870 0.000 0.904 219 L HN 0.198 nan 8.230 nan 0.000 0.437 220 S N -1.075 114.029 115.700 -0.992 0.000 2.558 220 S HA 0.120 4.580 4.470 -0.016 0.000 0.217 220 S C 0.807 175.230 174.600 -0.295 0.000 0.975 220 S CA -0.343 57.344 58.200 -0.855 0.000 0.912 220 S CB -0.405 62.372 63.200 -0.705 0.000 0.776 220 S HN 0.209 nan 8.310 nan 0.000 0.526 221 L N 2.357 123.447 121.223 -0.222 0.000 2.513 221 L HA 0.154 4.484 4.340 -0.016 0.000 0.272 221 L C -1.418 175.424 176.870 -0.046 0.000 1.187 221 L CA -1.448 53.325 54.840 -0.111 0.000 0.895 221 L CB 0.207 42.216 42.059 -0.083 0.000 1.147 221 L HN 0.042 nan 8.230 nan 0.000 0.483 222 P HA -0.184 nan 4.420 nan 0.000 0.216 222 P C 0.669 178.107 177.300 0.230 0.000 1.154 222 P CA 1.247 64.312 63.100 -0.057 0.000 0.865 222 P CB 0.247 31.844 31.700 -0.172 0.000 0.789 223 D N -1.570 118.897 120.400 0.112 0.000 2.137 223 D HA -0.068 4.563 4.640 -0.016 0.000 0.202 223 D C 1.959 178.305 176.300 0.077 0.000 0.970 223 D CA 0.702 54.761 54.000 0.098 0.000 0.837 223 D CB -0.573 40.255 40.800 0.047 0.000 0.981 223 D HN 0.024 nan 8.370 nan 0.000 0.475 224 I N 0.543 121.146 120.570 0.054 0.000 2.179 224 I HA -0.204 3.957 4.170 -0.016 0.000 0.242 224 I C 2.431 178.612 176.117 0.107 0.000 1.088 224 I CA 1.016 62.343 61.300 0.046 0.000 1.357 224 I CB -1.250 36.752 38.000 0.002 0.000 1.051 224 I HN -0.040 nan 8.210 nan 0.000 0.409 225 S N 0.444 116.254 115.700 0.183 0.000 2.382 225 S HA -0.129 4.332 4.470 -0.016 0.000 0.228 225 S C 2.190 176.934 174.600 0.240 0.000 1.027 225 S CA 1.466 59.885 58.200 0.365 0.000 0.991 225 S CB -0.140 63.367 63.200 0.512 0.000 0.823 225 S HN 0.489 nan 8.310 nan 0.000 0.469 226 A N 0.741 123.654 122.820 0.155 0.000 1.898 226 A HA -0.060 4.251 4.320 -0.016 0.000 0.216 226 A C 2.041 179.553 177.584 -0.121 0.000 1.181 226 A CA 1.674 53.666 52.037 -0.074 0.000 0.620 226 A CB -0.711 18.261 19.000 -0.047 0.000 0.819 226 A HN 0.728 nan 8.150 nan 0.000 0.442 227 E N -0.225 119.949 120.200 -0.043 0.000 2.152 227 E HA -0.094 4.247 4.350 -0.016 0.000 0.192 227 E C 1.809 178.363 176.600 -0.077 0.000 0.983 227 E CA 0.800 57.166 56.400 -0.057 0.000 0.818 227 E CB -0.179 29.508 29.700 -0.022 0.000 0.758 227 E HN 0.666 nan 8.360 nan 0.000 0.467 228 I N 1.041 121.583 120.570 -0.047 0.000 2.226 228 I HA -0.251 3.909 4.170 -0.016 0.000 0.245 228 I C 2.591 178.624 176.117 -0.141 0.000 1.100 228 I CA 0.945 62.210 61.300 -0.059 0.000 1.374 228 I CB -0.377 37.631 38.000 0.013 0.000 1.057 228 I HN 0.172 nan 8.210 nan 0.000 0.413 229 A N 0.535 123.133 122.820 -0.371 0.000 1.883 229 A HA -0.277 4.033 4.320 -0.016 0.000 0.217 229 A C 2.385 179.790 177.584 -0.299 0.000 1.186 229 A CA 2.030 53.650 52.037 -0.694 0.000 0.624 229 A CB -0.660 17.613 19.000 -1.211 0.000 0.822 229 A HN 0.493 nan 8.150 nan 0.000 0.444 230 E N 0.182 120.234 120.200 -0.247 0.000 2.031 230 E HA -0.237 4.103 4.350 -0.016 0.000 0.193 230 E C 1.773 178.296 176.600 -0.127 0.000 0.994 230 E CA 1.515 57.809 56.400 -0.176 0.000 0.800 230 E CB -0.251 29.373 29.700 -0.128 0.000 0.752 230 E HN 0.450 nan 8.360 nan 0.000 0.447 231 K N 0.430 120.772 120.400 -0.096 0.000 2.057 231 K HA -0.138 4.173 4.320 -0.016 0.000 0.207 231 K C 2.268 178.838 176.600 -0.048 0.000 1.049 231 K CA 1.326 57.587 56.287 -0.044 0.000 0.931 231 K CB -0.535 31.945 32.500 -0.033 0.000 0.714 231 K HN 0.309 nan 8.250 nan 0.000 0.440 232 M N 0.621 120.146 119.600 -0.126 0.000 2.086 232 M HA -0.159 4.311 4.480 -0.016 0.000 0.261 232 M C 2.169 178.250 176.300 -0.365 0.000 1.067 232 M CA 1.674 56.834 55.300 -0.233 0.000 1.116 232 M CB -0.172 32.316 32.600 -0.185 0.000 1.348 232 M HN 0.132 nan 8.290 nan 0.000 0.407 233 A N -0.026 122.632 122.820 -0.270 0.000 1.892 233 A HA -0.212 4.098 4.320 -0.016 0.000 0.218 233 A C 2.079 179.612 177.584 -0.085 0.000 1.188 233 A CA 2.591 54.392 52.037 -0.393 0.000 0.631 233 A CB -1.476 17.206 19.000 -0.531 0.000 0.822 233 A HN 0.595 nan 8.150 nan 0.000 0.447 234 T N -1.153 113.380 114.554 -0.036 0.000 2.684 234 T HA -0.153 4.187 4.350 -0.016 0.000 0.267 234 T C 1.608 176.377 174.700 0.115 0.000 1.036 234 T CA 1.585 63.710 62.100 0.041 0.000 1.148 234 T CB -0.430 68.452 68.868 0.023 0.000 0.863 234 T HN 0.434 nan 8.240 nan 0.000 0.436 235 F N 1.271 121.207 119.950 -0.022 0.000 2.126 235 F HA -0.185 4.332 4.527 -0.016 0.000 0.299 235 F C 2.306 178.216 175.800 0.183 0.000 1.096 235 F CA 1.602 59.640 58.000 0.062 0.000 1.255 235 F CB -0.302 38.734 39.000 0.061 0.000 0.997 235 F HN 0.405 nan 8.300 nan 0.000 0.479 236 H N -1.963 117.281 119.070 0.290 0.000 2.524 236 H HA 0.006 4.552 4.556 -0.016 0.000 0.282 236 H C 2.266 177.735 175.328 0.236 0.000 1.016 236 H CA 0.278 56.439 56.048 0.188 0.000 1.270 236 H CB -0.286 29.448 29.762 -0.045 0.000 1.394 236 H HN 0.384 nan 8.280 nan 0.000 0.568 237 G N 0.104 109.104 108.800 0.333 0.000 2.920 237 G HA2 0.031 3.981 3.960 -0.016 0.000 0.208 237 G HA3 0.031 3.981 3.960 -0.016 0.000 0.208 237 G C 0.461 175.422 174.900 0.102 0.000 1.159 237 G CA -0.247 45.002 45.100 0.248 0.000 0.784 237 G HN 0.141 nan 8.290 nan 0.000 0.535 238 M N 0.908 120.522 119.600 0.023 0.000 2.235 238 M HA 0.290 4.760 4.480 -0.016 0.000 0.351 238 M C -0.059 176.183 176.300 -0.097 0.000 1.178 238 M CA 0.066 55.293 55.300 -0.122 0.000 1.143 238 M CB 1.360 33.764 32.600 -0.327 0.000 1.530 238 M HN -0.132 nan 8.290 nan 0.000 0.461 239 K N 2.684 123.015 120.400 -0.115 0.000 2.185 239 K HA 0.614 4.924 4.320 -0.016 0.000 0.271 239 K C -0.687 175.763 176.600 -0.250 0.000 1.013 239 K CA -0.250 55.988 56.287 -0.082 0.000 0.943 239 K CB 0.967 33.411 32.500 -0.094 0.000 0.998 239 K HN 0.545 nan 8.250 nan 0.000 0.468 240 M N 2.533 122.007 119.600 -0.210 0.000 2.413 240 M HA 0.197 4.667 4.480 -0.016 0.000 0.287 240 M C -2.433 173.567 176.300 -0.501 0.000 1.186 240 M CA -1.851 53.157 55.300 -0.486 0.000 0.927 240 M CB 2.153 34.324 32.600 -0.717 0.000 1.715 240 M HN 0.353 nan 8.290 nan 0.000 0.478 241 P HA 0.201 nan 4.420 nan 0.000 0.261 241 P C -1.014 175.944 177.300 -0.569 0.000 1.650 241 P CA 0.426 63.145 63.100 -0.634 0.000 0.846 241 P CB -0.676 30.691 31.700 -0.555 0.000 1.758 242 F N -0.724 119.260 119.950 0.056 0.000 2.575 242 F HA 0.360 4.876 4.527 -0.018 0.000 0.330 242 F C 0.996 176.815 175.800 0.033 0.000 1.056 242 F CA -2.070 55.998 58.000 0.114 0.000 0.964 242 F CB 0.131 39.297 39.000 0.277 0.000 1.258 242 F HN -0.194 nan 8.300 nan 0.000 0.484 243 N N 1.389 120.251 118.700 0.270 0.000 2.447 243 N HA -0.015 4.716 4.740 -0.016 0.000 0.263 243 N C 0.331 175.834 175.510 -0.011 0.000 1.226 243 N CA 0.416 53.519 53.050 0.088 0.000 0.906 243 N CB 0.680 39.229 38.487 0.104 0.000 1.060 243 N HN 0.598 nan 8.380 nan 0.000 0.468 244 K N 1.317 121.590 120.400 -0.212 0.000 2.367 244 K HA 0.006 4.317 4.320 -0.016 0.000 0.194 244 K C -0.107 176.411 176.600 -0.136 0.000 1.027 244 K CA -0.141 55.903 56.287 -0.405 0.000 1.075 244 K CB 0.410 32.577 32.500 -0.556 0.000 0.845 244 K HN 0.454 nan 8.250 nan 0.000 0.529 245 E N 3.775 123.939 120.200 -0.060 0.000 2.328 245 E HA 0.009 4.350 4.350 -0.016 0.000 0.265 245 E C -2.311 174.291 176.600 0.003 0.000 1.057 245 E CA -2.510 53.878 56.400 -0.020 0.000 0.916 245 E CB 0.565 30.264 29.700 -0.001 0.000 0.993 245 E HN -0.055 nan 8.360 nan 0.000 0.446 246 P HA 0.074 nan 4.420 nan 0.000 0.256 246 P C -0.638 176.676 177.300 0.023 0.000 1.688 246 P CA 0.083 63.123 63.100 -0.100 0.000 1.162 246 P CB 0.404 31.819 31.700 -0.475 0.000 1.870 247 K N 0.813 121.263 120.400 0.083 0.000 2.242 247 K HA -0.006 4.305 4.320 -0.016 0.000 0.200 247 K C 1.569 178.234 176.600 0.110 0.000 1.050 247 K CA 0.450 56.797 56.287 0.099 0.000 0.981 247 K CB -0.219 32.330 32.500 0.081 0.000 0.795 247 K HN 0.268 nan 8.250 nan 0.000 0.477 248 W N 1.632 122.897 121.300 -0.058 0.000 2.338 248 W HA -0.228 4.423 4.660 -0.016 0.000 0.304 248 W C 1.601 178.005 176.519 -0.192 0.000 1.212 248 W CA 1.254 58.527 57.345 -0.119 0.000 1.264 248 W CB -0.136 29.234 29.460 -0.150 0.000 1.142 248 W HN 0.032 nan 8.180 nan 0.000 0.512 249 L N -0.479 120.664 121.223 -0.133 0.000 2.007 249 L HA -0.018 4.313 4.340 -0.016 0.000 0.205 249 L C 2.226 178.738 176.870 -0.596 0.000 1.073 249 L CA 2.028 56.563 54.840 -0.508 0.000 0.744 249 L CB -1.358 40.585 42.059 -0.194 0.000 0.898 249 L HN -0.023 nan 8.230 nan 0.000 0.435 250 F N -0.305 119.534 119.950 -0.186 0.000 2.367 250 F HA 0.100 4.618 4.527 -0.016 0.000 0.298 250 F C 2.347 178.020 175.800 -0.212 0.000 1.094 250 F CA 0.905 58.804 58.000 -0.170 0.000 1.409 250 F CB -0.928 38.028 39.000 -0.073 0.000 1.064 250 F HN 0.190 nan 8.300 nan 0.000 0.528 251 G N -0.483 108.267 108.800 -0.083 0.000 2.418 251 G HA2 -0.224 3.727 3.960 -0.016 0.000 0.217 251 G HA3 -0.224 3.727 3.960 -0.016 0.000 0.217 251 G C 1.698 176.399 174.900 -0.332 0.000 1.158 251 G CA 1.570 46.575 45.100 -0.157 0.000 0.771 251 G HN 0.276 nan 8.290 nan 0.000 0.545 252 T N 1.127 115.314 114.554 -0.610 0.000 2.857 252 T HA 0.014 4.355 4.350 -0.016 0.000 0.266 252 T C 2.522 176.732 174.700 -0.817 0.000 1.048 252 T CA 1.053 62.619 62.100 -0.891 0.000 1.139 252 T CB -0.142 67.940 68.868 -1.310 0.000 0.874 252 T HN 0.172 nan 8.240 nan 0.000 0.455 253 M N 0.871 120.152 119.600 -0.532 0.000 2.099 253 M HA -0.078 4.392 4.480 -0.016 0.000 0.262 253 M C 2.418 178.678 176.300 -0.067 0.000 1.067 253 M CA 1.624 56.789 55.300 -0.224 0.000 1.124 253 M CB -0.449 32.052 32.600 -0.165 0.000 1.353 253 M HN 0.220 nan 8.290 nan 0.000 0.410 254 E N 0.449 120.611 120.200 -0.064 0.000 2.097 254 E HA -0.260 4.080 4.350 -0.016 0.000 0.196 254 E C 1.962 178.539 176.600 -0.038 0.000 1.000 254 E CA 1.579 57.973 56.400 -0.010 0.000 0.804 254 E CB -0.126 29.570 29.700 -0.007 0.000 0.740 254 E HN 0.352 nan 8.360 nan 0.000 0.454 255 K N -0.090 120.221 120.400 -0.148 0.000 2.002 255 K HA -0.191 4.120 4.320 -0.016 0.000 0.209 255 K C 1.871 178.487 176.600 0.026 0.000 1.048 255 K CA 1.467 57.680 56.287 -0.124 0.000 0.930 255 K CB -0.136 32.197 32.500 -0.280 0.000 0.714 255 K HN 0.104 nan 8.250 nan 0.000 0.438 256 Y N 0.815 121.113 120.300 -0.004 0.000 2.242 256 Y HA -0.135 4.405 4.550 -0.017 0.000 0.291 256 Y C 2.100 178.016 175.900 0.026 0.000 1.137 256 Y CA 0.374 58.485 58.100 0.019 0.000 1.181 256 Y CB -0.865 37.622 38.460 0.045 0.000 0.989 256 Y HN 0.124 nan 8.280 nan 0.000 0.527 257 L N 0.919 122.256 121.223 0.189 0.000 2.012 257 L HA -0.192 4.139 4.340 -0.016 0.000 0.210 257 L C 2.351 179.275 176.870 0.091 0.000 1.073 257 L CA 1.940 56.864 54.840 0.140 0.000 0.748 257 L CB -0.831 41.319 42.059 0.152 0.000 0.891 257 L HN 0.114 nan 8.230 nan 0.000 0.431 258 K N -0.941 119.503 120.400 0.073 0.000 2.097 258 K HA -0.251 4.060 4.320 -0.016 0.000 0.206 258 K C 2.094 178.714 176.600 0.034 0.000 1.049 258 K CA 1.622 57.935 56.287 0.044 0.000 0.933 258 K CB -0.014 32.506 32.500 0.033 0.000 0.717 258 K HN 0.315 nan 8.250 nan 0.000 0.442 259 E N 0.439 120.671 120.200 0.054 0.000 2.028 259 E HA -0.112 4.229 4.350 -0.016 0.000 0.191 259 E C 1.847 178.439 176.600 -0.013 0.000 0.988 259 E CA 1.209 57.623 56.400 0.024 0.000 0.799 259 E CB -0.239 29.494 29.700 0.055 0.000 0.755 259 E HN 0.088 nan 8.360 nan 0.000 0.447 260 V N 0.974 120.896 119.914 0.013 0.000 2.380 260 V HA -0.262 3.849 4.120 -0.016 0.000 0.251 260 V C 2.346 178.424 176.094 -0.026 0.000 1.063 260 V CA 1.719 64.014 62.300 -0.009 0.000 1.055 260 V CB -0.527 31.320 31.823 0.039 0.000 0.657 260 V HN 0.317 nan 8.190 nan 0.000 0.455 261 L N 0.211 121.431 121.223 -0.005 0.000 2.551 261 L HA -0.035 4.295 4.340 -0.016 0.000 0.228 261 L C 2.181 179.035 176.870 -0.028 0.000 1.153 261 L CA 1.025 55.859 54.840 -0.011 0.000 0.851 261 L CB -0.329 41.735 42.059 0.008 0.000 0.959 261 L HN 0.507 nan 8.230 nan 0.000 0.451 262 R N -1.185 119.287 120.500 -0.047 0.000 2.549 262 R HA 0.266 4.596 4.340 -0.016 0.000 0.344 262 R C 0.422 176.654 176.300 -0.113 0.000 0.979 262 R CA -0.402 55.661 56.100 -0.062 0.000 1.140 262 R CB 0.004 30.279 30.300 -0.041 0.000 1.377 262 R HN 0.088 nan 8.270 nan 0.000 0.541 263 I N 2.420 122.888 120.570 -0.171 0.000 2.683 263 I HA -0.038 4.122 4.170 -0.016 0.000 0.286 263 I C -0.321 175.597 176.117 -0.332 0.000 1.175 263 I CA 0.524 61.627 61.300 -0.327 0.000 1.429 263 I CB 0.859 38.555 38.000 -0.506 0.000 1.371 263 I HN -0.010 nan 8.210 nan 0.000 0.569 264 K N 6.667 126.872 120.400 -0.325 0.000 2.535 264 K HA 0.431 4.742 4.320 -0.016 0.000 0.253 264 K C -0.786 175.681 176.600 -0.222 0.000 0.953 264 K CA -0.644 55.515 56.287 -0.213 0.000 0.863 264 K CB 1.106 33.551 32.500 -0.091 0.000 1.111 264 K HN 0.233 nan 8.250 nan 0.000 0.431 265 F N 0.817 120.771 119.950 0.008 0.000 2.382 265 F HA 0.204 4.721 4.527 -0.016 0.000 0.331 265 F C 2.327 178.132 175.800 0.009 0.000 1.121 265 F CA -0.013 57.993 58.000 0.010 0.000 1.183 265 F CB 1.240 40.251 39.000 0.019 0.000 1.207 265 F HN 0.726 nan 8.300 nan 0.000 0.555 266 T N -1.819 112.871 114.554 0.226 0.000 2.837 266 T HA 0.078 4.418 4.350 -0.016 0.000 0.248 266 T C 0.469 175.230 174.700 0.102 0.000 1.033 266 T CA 0.055 62.228 62.100 0.122 0.000 1.150 266 T CB -0.577 68.343 68.868 0.085 0.000 0.865 266 T HN 0.476 nan 8.240 nan 0.000 0.425 267 E N 1.599 121.855 120.200 0.093 0.000 2.442 267 E HA 0.140 4.480 4.350 -0.016 0.000 0.262 267 E C 1.160 177.779 176.600 0.031 0.000 1.004 267 E CA -0.004 56.419 56.400 0.040 0.000 0.928 267 E CB 0.852 30.558 29.700 0.010 0.000 0.937 267 E HN 0.343 nan 8.360 nan 0.000 0.446 268 E N 1.058 121.265 120.200 0.013 0.000 2.072 268 E HA -0.189 4.151 4.350 -0.016 0.000 0.191 268 E C 2.167 178.762 176.600 -0.008 0.000 0.985 268 E CA 1.299 57.703 56.400 0.007 0.000 0.801 268 E CB -0.425 29.273 29.700 -0.004 0.000 0.750 268 E HN 0.705 nan 8.360 nan 0.000 0.452 269 S N 0.994 116.679 115.700 -0.025 0.000 2.383 269 S HA -0.208 4.253 4.470 -0.016 0.000 0.229 269 S C 2.057 176.620 174.600 -0.061 0.000 1.030 269 S CA 1.278 59.458 58.200 -0.034 0.000 1.002 269 S CB -0.440 62.738 63.200 -0.037 0.000 0.829 269 S HN 0.286 nan 8.310 nan 0.000 0.467 270 R N 0.517 120.942 120.500 -0.125 0.000 2.148 270 R HA 0.200 4.530 4.340 -0.016 0.000 0.227 270 R C 2.252 178.465 176.300 -0.144 0.000 1.103 270 R CA 1.297 57.205 56.100 -0.319 0.000 0.983 270 R CB -0.472 29.411 30.300 -0.695 0.000 0.874 270 R HN 0.481 nan 8.270 nan 0.000 0.451 271 I N 0.313 120.904 120.570 0.036 0.000 2.202 271 I HA -0.308 3.853 4.170 -0.016 0.000 0.242 271 I C 2.486 178.663 176.117 0.101 0.000 1.091 271 I CA 1.266 62.651 61.300 0.142 0.000 1.368 271 I CB -0.166 37.895 38.000 0.101 0.000 1.058 271 I HN -0.043 nan 8.210 nan 0.000 0.410 272 K N 0.636 121.059 120.400 0.038 0.000 2.032 272 K HA -0.180 4.131 4.320 -0.016 0.000 0.209 272 K C 2.059 178.701 176.600 0.070 0.000 1.048 272 K CA 1.438 57.746 56.287 0.035 0.000 0.927 272 K CB -0.466 32.034 32.500 -0.000 0.000 0.712 272 K HN 0.386 nan 8.250 nan 0.000 0.441 273 K N 0.120 120.541 120.400 0.036 0.000 2.057 273 K HA -0.059 4.252 4.320 -0.016 0.000 0.207 273 K C 2.157 178.792 176.600 0.058 0.000 1.049 273 K CA 1.478 57.787 56.287 0.038 0.000 0.931 273 K CB -0.331 32.175 32.500 0.010 0.000 0.714 273 K HN 0.061 nan 8.250 nan 0.000 0.440 274 L N 0.516 121.798 121.223 0.100 0.000 2.083 274 L HA -0.171 4.159 4.340 -0.016 0.000 0.209 274 L C 2.202 179.114 176.870 0.070 0.000 1.083 274 L CA 1.877 56.804 54.840 0.145 0.000 0.752 274 L CB -0.544 41.711 42.059 0.325 0.000 0.899 274 L HN 0.223 nan 8.230 nan 0.000 0.433 275 H N -0.276 118.793 119.070 -0.002 0.000 2.353 275 H HA -0.214 4.332 4.556 -0.016 0.000 0.300 275 H C 2.351 177.607 175.328 -0.120 0.000 1.090 275 H CA 2.305 58.326 56.048 -0.046 0.000 1.327 275 H CB 0.054 29.799 29.762 -0.029 0.000 1.383 275 H HN 0.379 nan 8.280 nan 0.000 0.508 276 K N -0.031 120.339 120.400 -0.051 0.000 2.097 276 K HA -0.110 4.201 4.320 -0.016 0.000 0.206 276 K C 2.034 178.357 176.600 -0.461 0.000 1.049 276 K CA 1.489 57.651 56.287 -0.209 0.000 0.933 276 K CB -0.091 32.358 32.500 -0.085 0.000 0.717 276 K HN 0.337 nan 8.250 nan 0.000 0.442 277 L N 0.613 121.659 121.223 -0.296 0.000 2.109 277 L HA -0.098 4.233 4.340 -0.016 0.000 0.207 277 L C 2.148 178.797 176.870 -0.369 0.000 1.086 277 L CA 0.750 55.394 54.840 -0.328 0.000 0.760 277 L CB -0.142 41.823 42.059 -0.156 0.000 0.910 277 L HN 0.188 nan 8.230 nan 0.000 0.437 278 L N -1.336 119.714 121.223 -0.288 0.000 2.291 278 L HA -0.092 4.238 4.340 -0.016 0.000 0.214 278 L C 2.451 179.150 176.870 -0.285 0.000 1.120 278 L CA 0.363 55.065 54.840 -0.230 0.000 0.799 278 L CB -0.326 41.629 42.059 -0.174 0.000 0.925 278 L HN 0.147 nan 8.230 nan 0.000 0.446 279 S N -0.876 114.554 115.700 -0.449 0.000 2.465 279 S HA -0.158 4.302 4.470 -0.016 0.000 0.241 279 S C 1.484 175.890 174.600 -0.323 0.000 1.000 279 S CA 0.962 58.906 58.200 -0.427 0.000 0.964 279 S CB -0.284 62.619 63.200 -0.494 0.000 0.763 279 S HN 0.404 nan 8.310 nan 0.000 0.512 280 Y N 1.321 121.558 120.300 -0.106 0.000 2.583 280 Y HA 0.209 4.749 4.550 -0.016 0.000 0.293 280 Y C 1.147 177.074 175.900 0.045 0.000 1.157 280 Y CA -0.679 57.408 58.100 -0.023 0.000 1.315 280 Y CB -0.615 37.891 38.460 0.077 0.000 1.021 280 Y HN 0.143 nan 8.280 nan 0.000 0.536 281 N N 0.556 119.320 118.700 0.106 0.000 2.663 281 N HA -0.203 4.527 4.740 -0.016 0.000 0.263 281 N C 0.389 176.000 175.510 0.168 0.000 1.109 281 N CA 0.312 53.423 53.050 0.102 0.000 0.701 281 N CB -1.136 37.408 38.487 0.096 0.000 0.879 281 N HN 0.419 nan 8.380 nan 0.000 0.550 282 L N 0.537 121.847 121.223 0.145 0.000 2.042 282 L HA -0.115 4.216 4.340 -0.016 0.000 0.210 282 L C -0.517 176.519 176.870 0.276 0.000 1.076 282 L CA 1.457 56.435 54.840 0.229 0.000 0.749 282 L CB -1.108 41.010 42.059 0.097 0.000 0.893 282 L HN 0.333 nan 8.230 nan 0.000 0.432 283 P HA -0.177 nan 4.420 nan 0.000 0.216 283 P C 1.784 179.150 177.300 0.110 0.000 1.153 283 P CA 0.982 64.160 63.100 0.131 0.000 0.848 283 P CB 0.045 31.794 31.700 0.082 0.000 0.787 284 L N 0.403 121.691 121.223 0.109 0.000 2.012 284 L HA -0.175 4.155 4.340 -0.016 0.000 0.210 284 L C 2.252 179.187 176.870 0.108 0.000 1.073 284 L CA 2.094 56.990 54.840 0.094 0.000 0.748 284 L CB -1.433 40.684 42.059 0.096 0.000 0.891 284 L HN -0.154 nan 8.230 nan 0.000 0.431 285 E N -0.686 119.620 120.200 0.177 0.000 2.106 285 E HA -0.223 4.117 4.350 -0.016 0.000 0.192 285 E C 2.080 178.660 176.600 -0.032 0.000 0.984 285 E CA 1.236 57.751 56.400 0.191 0.000 0.806 285 E CB -0.528 29.407 29.700 0.391 0.000 0.750 285 E HN 0.409 nan 8.360 nan 0.000 0.458 286 L N 0.927 122.103 121.223 -0.077 0.000 2.079 286 L HA -0.169 4.161 4.340 -0.016 0.000 0.210 286 L C 1.776 178.585 176.870 -0.101 0.000 1.081 286 L CA 1.861 56.536 54.840 -0.274 0.000 0.752 286 L CB -0.325 41.719 42.059 -0.025 0.000 0.896 286 L HN 0.090 nan 8.230 nan 0.000 0.433 287 E N -0.443 119.737 120.200 -0.033 0.000 2.152 287 E HA -0.108 4.232 4.350 -0.016 0.000 0.192 287 E C 1.916 178.489 176.600 -0.044 0.000 0.983 287 E CA 0.687 57.063 56.400 -0.039 0.000 0.818 287 E CB -0.374 29.316 29.700 -0.016 0.000 0.758 287 E HN 0.592 nan 8.360 nan 0.000 0.467 288 N N 0.936 119.626 118.700 -0.017 0.000 2.188 288 N HA -0.123 4.607 4.740 -0.016 0.000 0.184 288 N C 1.875 177.363 175.510 -0.036 0.000 1.018 288 N CA 0.456 53.501 53.050 -0.008 0.000 0.858 288 N CB -0.312 38.203 38.487 0.047 0.000 0.989 288 N HN 0.118 nan 8.380 nan 0.000 0.426 289 L N 1.645 122.834 121.223 -0.057 0.000 2.027 289 L HA -0.025 4.306 4.340 -0.016 0.000 0.206 289 L C 2.452 179.313 176.870 -0.016 0.000 1.074 289 L CA 1.471 56.276 54.840 -0.060 0.000 0.745 289 L CB -0.595 41.353 42.059 -0.186 0.000 0.898 289 L HN 0.036 nan 8.230 nan 0.000 0.433 290 R N -0.988 119.504 120.500 -0.014 0.000 2.094 290 R HA -0.223 4.108 4.340 -0.016 0.000 0.239 290 R C 2.469 178.631 176.300 -0.229 0.000 1.137 290 R CA 2.032 57.970 56.100 -0.270 0.000 0.943 290 R CB -0.774 29.301 30.300 -0.374 0.000 0.850 290 R HN 0.479 nan 8.270 nan 0.000 0.433 291 S N 0.099 115.709 115.700 -0.150 0.000 2.365 291 S HA -0.176 4.284 4.470 -0.016 0.000 0.225 291 S C 1.876 176.408 174.600 -0.112 0.000 1.039 291 S CA 1.524 59.654 58.200 -0.116 0.000 1.033 291 S CB -0.401 62.753 63.200 -0.077 0.000 0.887 291 S HN 0.391 nan 8.310 nan 0.000 0.447 292 L N 1.491 122.648 121.223 -0.111 0.000 1.994 292 L HA 0.047 4.377 4.340 -0.016 0.000 0.208 292 L C 2.154 178.919 176.870 -0.175 0.000 1.071 292 L CA 1.807 56.572 54.840 -0.124 0.000 0.745 292 L CB -0.662 41.320 42.059 -0.130 0.000 0.892 292 L HN 0.395 nan 8.230 nan 0.000 0.431 293 L N -0.927 120.153 121.223 -0.238 0.000 2.109 293 L HA -0.141 4.190 4.340 -0.016 0.000 0.207 293 L C 2.472 179.199 176.870 -0.239 0.000 1.086 293 L CA 1.076 55.682 54.840 -0.390 0.000 0.760 293 L CB -0.660 41.077 42.059 -0.537 0.000 0.910 293 L HN 0.350 nan 8.230 nan 0.000 0.437 294 E N 0.177 120.261 120.200 -0.194 0.000 2.209 294 E HA -0.183 4.157 4.350 -0.016 0.000 0.196 294 E C 1.865 178.424 176.600 -0.068 0.000 0.993 294 E CA 1.509 57.832 56.400 -0.129 0.000 0.819 294 E CB -0.010 29.604 29.700 -0.143 0.000 0.745 294 E HN 0.497 nan 8.360 nan 0.000 0.477 295 S N -0.348 115.309 115.700 -0.072 0.000 2.634 295 S HA 0.067 4.527 4.470 -0.016 0.000 0.221 295 S C 0.452 175.045 174.600 -0.012 0.000 0.952 295 S CA -0.336 57.843 58.200 -0.035 0.000 0.930 295 S CB 0.543 63.719 63.200 -0.040 0.000 0.780 295 S HN -0.134 nan 8.310 nan 0.000 0.498 296 T N 4.742 119.292 114.554 -0.006 0.000 2.977 296 T HA 0.428 4.768 4.350 -0.016 0.000 0.346 296 T C -2.937 171.851 174.700 0.147 0.000 1.140 296 T CA -1.326 60.811 62.100 0.062 0.000 1.040 296 T CB 1.189 70.079 68.868 0.035 0.000 1.046 296 T HN 0.104 nan 8.240 nan 0.000 0.494 297 P HA 0.280 nan 4.420 nan 0.000 0.264 297 P C -0.536 176.860 177.300 0.159 0.000 1.193 297 P CA 0.057 63.239 63.100 0.137 0.000 0.763 297 P CB 0.529 32.294 31.700 0.107 0.000 0.810 298 S N 3.075 118.875 115.700 0.167 0.000 2.592 298 S HA 0.493 4.953 4.470 -0.016 0.000 0.275 298 S C -2.967 171.735 174.600 0.170 0.000 1.169 298 S CA -1.395 56.858 58.200 0.087 0.000 0.958 298 S CB 0.937 64.024 63.200 -0.188 0.000 1.095 298 S HN 0.155 nan 8.310 nan 0.000 0.471 299 P HA 0.228 nan 4.420 nan 0.000 0.276 299 P C -0.584 176.761 177.300 0.075 0.000 1.230 299 P CA -0.339 62.845 63.100 0.140 0.000 0.776 299 P CB 0.616 32.436 31.700 0.200 0.000 0.888 300 V N 4.496 124.450 119.914 0.067 0.000 2.508 300 V HA 0.224 4.334 4.120 -0.016 0.000 0.281 300 V C 0.940 177.095 176.094 0.103 0.000 1.041 300 V CA 0.230 62.527 62.300 -0.005 0.000 1.016 300 V CB 0.766 32.571 31.823 -0.031 0.000 0.984 300 V HN 0.516 nan 8.190 nan 0.000 0.478 301 V N 2.467 122.403 119.914 0.036 0.000 3.181 301 V HA 0.603 4.713 4.120 -0.016 0.000 0.308 301 V C -0.748 175.285 176.094 -0.101 0.000 1.214 301 V CA -1.189 61.147 62.300 0.059 0.000 1.053 301 V CB 1.964 33.684 31.823 -0.172 0.000 1.069 301 V HN 0.466 nan 8.190 nan 0.000 0.441 302 F N 2.172 121.916 119.950 -0.344 0.000 2.490 302 F HA 0.544 5.061 4.527 -0.016 0.000 0.357 302 F C 0.345 176.120 175.800 -0.041 0.000 1.166 302 F CA -0.408 57.248 58.000 -0.574 0.000 1.116 302 F CB -0.355 38.254 39.000 -0.652 0.000 1.171 302 F HN 0.657 nan 8.300 nan 0.000 0.576 303 C N 6.207 125.157 119.300 -0.584 0.000 2.350 303 C HA 0.145 4.596 4.460 -0.016 0.000 0.348 303 C C 1.958 176.803 174.990 -0.241 0.000 1.260 303 C CA -0.577 58.300 59.018 -0.235 0.000 1.966 303 C CB 0.659 28.241 27.740 -0.263 0.000 2.380 303 C HN 0.862 nan 8.230 nan 0.000 0.535 304 H N 2.753 121.720 119.070 -0.172 0.000 2.357 304 H HA -0.078 4.468 4.556 -0.015 0.000 0.301 304 H C 0.984 176.223 175.328 -0.148 0.000 1.082 304 H CA 2.216 58.081 56.048 -0.304 0.000 1.342 304 H CB 0.178 29.563 29.762 -0.630 0.000 1.389 304 H HN 0.826 nan 8.280 nan 0.000 0.511 305 N N 0.551 119.329 118.700 0.130 0.000 2.909 305 N HA -0.199 4.532 4.740 -0.016 0.000 0.242 305 N C -0.680 175.099 175.510 0.449 0.000 0.975 305 N CA 1.420 54.604 53.050 0.223 0.000 0.921 305 N CB -1.352 36.926 38.487 -0.348 0.000 1.112 305 N HN 0.551 nan 8.380 nan 0.000 0.581 306 D N -0.215 120.468 120.400 0.471 0.000 3.629 306 D HA 0.119 4.749 4.640 -0.016 0.000 0.306 306 D C -0.955 175.421 176.300 0.128 0.000 1.431 306 D CA -0.325 53.849 54.000 0.290 0.000 0.748 306 D CB -0.578 40.382 40.800 0.267 0.000 1.315 306 D HN 0.248 nan 8.370 nan 0.000 0.667 307 C N 2.981 122.257 119.300 -0.039 0.000 2.305 307 C HA 0.597 5.048 4.460 -0.016 0.000 0.378 307 C C 0.128 175.158 174.990 0.066 0.000 1.047 307 C CA -0.017 58.842 59.018 -0.265 0.000 1.385 307 C CB -1.894 25.648 27.740 -0.328 0.000 1.825 307 C HN 0.437 nan 8.230 nan 0.000 0.508 308 Q N 3.310 123.121 119.800 0.018 0.000 2.528 308 Q HA 0.446 4.776 4.340 -0.016 0.000 0.289 308 Q C 0.854 176.891 176.000 0.061 0.000 1.091 308 Q CA -0.617 55.248 55.803 0.102 0.000 0.797 308 Q CB 0.777 29.566 28.738 0.085 0.000 1.466 308 Q HN 0.491 nan 8.270 nan 0.000 0.436 309 E N 0.727 120.973 120.200 0.077 0.000 2.160 309 E HA -0.182 4.159 4.350 -0.016 0.000 0.195 309 E C 1.304 177.916 176.600 0.020 0.000 0.991 309 E CA 1.839 58.262 56.400 0.038 0.000 0.810 309 E CB -0.578 29.136 29.700 0.024 0.000 0.742 309 E HN 0.882 nan 8.360 nan 0.000 0.466 310 G N 1.079 109.898 108.800 0.030 0.000 2.534 310 G HA2 -0.160 3.791 3.960 -0.016 0.000 0.217 310 G HA3 -0.160 3.791 3.960 -0.016 0.000 0.217 310 G C 1.137 176.012 174.900 -0.042 0.000 1.128 310 G CA 0.278 45.376 45.100 -0.004 0.000 0.784 310 G HN 0.190 nan 8.290 nan 0.000 0.542 311 N N 0.177 118.848 118.700 -0.048 0.000 2.275 311 N HA 0.253 4.984 4.740 -0.016 0.000 0.236 311 N C -0.525 174.936 175.510 -0.082 0.000 1.154 311 N CA 0.005 53.013 53.050 -0.069 0.000 0.866 311 N CB 1.098 39.560 38.487 -0.041 0.000 1.093 311 N HN 0.235 nan 8.380 nan 0.000 0.515 312 I N 1.492 122.026 120.570 -0.059 0.000 2.439 312 I HA 0.268 4.428 4.170 -0.016 0.000 0.283 312 I C -0.409 175.685 176.117 -0.037 0.000 1.023 312 I CA -0.530 60.740 61.300 -0.051 0.000 1.100 312 I CB 1.856 39.833 38.000 -0.038 0.000 1.238 312 I HN -0.259 nan 8.210 nan 0.000 0.445 313 L N 6.299 127.500 121.223 -0.036 0.000 2.319 313 L HA 0.294 4.624 4.340 -0.016 0.000 0.280 313 L C -0.261 176.593 176.870 -0.027 0.000 1.099 313 L CA -0.612 54.206 54.840 -0.037 0.000 0.828 313 L CB 1.030 43.063 42.059 -0.044 0.000 1.150 313 L HN 0.427 nan 8.230 nan 0.000 0.442 314 L N 5.539 126.746 121.223 -0.026 0.000 2.278 314 L HA 0.329 4.659 4.340 -0.016 0.000 0.287 314 L C -0.349 176.509 176.870 -0.019 0.000 1.072 314 L CA 0.149 54.978 54.840 -0.019 0.000 0.819 314 L CB 0.614 42.663 42.059 -0.016 0.000 1.176 314 L HN 0.391 nan 8.230 nan 0.000 0.435 315 L N 4.986 126.201 121.223 -0.013 0.000 2.313 315 L HA 0.274 4.605 4.340 -0.016 0.000 0.282 315 L C 0.736 177.605 176.870 -0.002 0.000 1.092 315 L CA -0.111 54.722 54.840 -0.012 0.000 0.831 315 L CB 0.613 42.669 42.059 -0.004 0.000 1.159 315 L HN 0.648 nan 8.230 nan 0.000 0.442 316 E N 2.751 122.950 120.200 -0.000 0.000 2.414 316 E HA 0.090 4.430 4.350 -0.016 0.000 0.263 316 E C 1.099 177.711 176.600 0.020 0.000 1.000 316 E CA 0.795 57.203 56.400 0.013 0.000 0.914 316 E CB 0.486 30.201 29.700 0.025 0.000 0.948 316 E HN 0.818 nan 8.360 nan 0.000 0.444 317 G N 4.431 113.243 108.800 0.021 0.000 2.184 317 G HA2 -0.321 3.629 3.960 -0.016 0.000 0.264 317 G HA3 -0.321 3.629 3.960 -0.016 0.000 0.264 317 G C 0.733 175.643 174.900 0.016 0.000 0.975 317 G CA 0.554 45.667 45.100 0.021 0.000 0.642 317 G HN 0.654 nan 8.290 nan 0.000 0.536 318 R N -0.441 120.066 120.500 0.012 0.000 2.565 318 R HA 0.268 4.599 4.340 -0.016 0.000 0.347 318 R C 1.447 177.751 176.300 0.006 0.000 1.010 318 R CA 0.317 56.422 56.100 0.009 0.000 1.126 318 R CB 0.253 30.558 30.300 0.008 0.000 1.331 318 R HN 0.378 nan 8.270 nan 0.000 0.552 319 E N 0.633 120.837 120.200 0.006 0.000 2.265 319 E HA -0.136 4.204 4.350 -0.016 0.000 0.196 319 E C 0.719 177.320 176.600 0.003 0.000 0.996 319 E CA 1.143 57.545 56.400 0.003 0.000 0.832 319 E CB -0.062 29.640 29.700 0.003 0.000 0.756 319 E HN 0.319 nan 8.360 nan 0.000 0.491 320 N N -0.388 118.315 118.700 0.005 0.000 2.353 320 N HA 0.020 4.751 4.740 -0.016 0.000 0.185 320 N C -0.136 175.377 175.510 0.006 0.000 1.098 320 N CA -0.056 52.997 53.050 0.005 0.000 0.872 320 N CB 0.521 39.012 38.487 0.006 0.000 0.970 320 N HN -0.097 nan 8.380 nan 0.000 0.467 321 S N 0.484 116.187 115.700 0.005 0.000 2.516 321 S HA 0.158 4.618 4.470 -0.016 0.000 0.282 321 S C 1.302 175.905 174.600 0.005 0.000 1.286 321 S CA 0.162 58.365 58.200 0.005 0.000 1.066 321 S CB 0.833 64.035 63.200 0.004 0.000 0.884 321 S HN 0.443 nan 8.310 nan 0.000 0.491 322 E N 4.175 124.379 120.200 0.006 0.000 2.299 322 E HA 0.061 4.401 4.350 -0.016 0.000 0.193 322 E C 1.444 178.049 176.600 0.008 0.000 0.998 322 E CA 0.901 57.306 56.400 0.009 0.000 0.851 322 E CB -0.222 29.486 29.700 0.013 0.000 0.795 322 E HN 0.845 nan 8.360 nan 0.000 0.492 323 K N -1.400 119.001 120.400 0.002 0.000 2.491 323 K HA 0.154 4.464 4.320 -0.016 0.000 0.211 323 K C 0.219 176.813 176.600 -0.009 0.000 1.210 323 K CA 0.017 56.301 56.287 -0.006 0.000 1.003 323 K CB 1.292 33.787 32.500 -0.009 0.000 1.009 323 K HN 0.038 nan 8.250 nan 0.000 0.577 324 Q N 1.117 120.914 119.800 -0.004 0.000 2.805 324 Q HA 0.111 4.441 4.340 -0.016 0.000 0.360 324 Q C -0.172 175.828 176.000 -0.001 0.000 0.832 324 Q CA 0.047 55.848 55.803 -0.004 0.000 1.020 324 Q CB 1.206 29.942 28.738 -0.003 0.000 1.444 324 Q HN 0.302 nan 8.270 nan 0.000 0.391 325 K N -0.821 119.579 120.400 -0.001 0.000 2.374 325 K HA 0.342 4.653 4.320 -0.016 0.000 0.202 325 K C 0.311 176.909 176.600 -0.003 0.000 1.040 325 K CA -0.026 56.261 56.287 -0.001 0.000 1.085 325 K CB 0.885 33.384 32.500 -0.001 0.000 0.873 325 K HN 0.032 nan 8.250 nan 0.000 0.539 326 L N 1.292 122.512 121.223 -0.004 0.000 2.341 326 L HA 0.610 4.940 4.340 -0.016 0.000 0.267 326 L C -0.832 176.040 176.870 0.002 0.000 1.009 326 L CA -1.143 53.694 54.840 -0.006 0.000 0.819 326 L CB 2.163 44.216 42.059 -0.010 0.000 1.323 326 L HN 0.071 nan 8.230 nan 0.000 0.425 327 M N 2.617 122.220 119.600 0.004 0.000 2.386 327 M HA 0.495 4.966 4.480 -0.016 0.000 0.293 327 M C -1.787 174.531 176.300 0.031 0.000 1.120 327 M CA -0.551 54.767 55.300 0.030 0.000 0.909 327 M CB 2.092 34.713 32.600 0.035 0.000 1.661 327 M HN 0.458 nan 8.290 nan 0.000 0.452 328 L N 6.320 127.589 121.223 0.078 0.000 2.331 328 L HA 0.502 4.832 4.340 -0.016 0.000 0.278 328 L C -0.062 176.913 176.870 0.175 0.000 1.106 328 L CA -0.450 54.435 54.840 0.074 0.000 0.824 328 L CB 0.539 42.637 42.059 0.066 0.000 1.142 328 L HN 0.731 nan 8.230 nan 0.000 0.443 329 I N -1.435 119.113 120.570 -0.037 0.000 3.445 329 I HA 0.614 4.775 4.170 -0.016 0.000 0.303 329 I C -1.065 174.610 176.117 -0.737 0.000 1.129 329 I CA -0.859 60.189 61.300 -0.420 0.000 0.989 329 I CB 1.938 39.807 38.000 -0.219 0.000 1.314 329 I HN 0.392 nan 8.210 nan 0.000 0.488 330 D N 1.496 121.263 120.400 -1.055 0.000 3.908 330 D HA -0.184 4.446 4.640 -0.016 0.000 0.237 330 D C -0.774 175.152 176.300 -0.624 0.000 1.091 330 D CA 0.957 54.579 54.000 -0.630 0.000 1.147 330 D CB -0.831 39.811 40.800 -0.264 0.000 0.857 330 D HN 0.552 nan 8.370 nan 0.000 0.410 331 F N 0.011 119.914 119.950 -0.078 0.000 2.708 331 F HA 0.153 4.669 4.527 -0.017 0.000 0.300 331 F C 1.988 177.671 175.800 -0.196 0.000 1.118 331 F CA -0.200 57.684 58.000 -0.194 0.000 1.307 331 F CB -0.066 38.970 39.000 0.061 0.000 0.986 331 F HN 0.239 nan 8.300 nan 0.000 0.522 332 E N -0.434 119.672 120.200 -0.156 0.000 2.204 332 E HA -0.239 4.101 4.350 -0.016 0.000 0.195 332 E C 0.758 177.138 176.600 -0.366 0.000 0.990 332 E CA 1.729 57.961 56.400 -0.281 0.000 0.821 332 E CB -0.471 28.981 29.700 -0.414 0.000 0.750 332 E HN 0.499 nan 8.360 nan 0.000 0.477 333 Y N 1.339 121.599 120.300 -0.066 0.000 2.457 333 Y HA 0.292 4.833 4.550 -0.014 0.000 0.263 333 Y C 0.517 176.129 175.900 -0.481 0.000 1.164 333 Y CA -0.288 57.745 58.100 -0.110 0.000 1.274 333 Y CB 0.401 38.922 38.460 0.101 0.000 1.097 333 Y HN -0.128 nan 8.280 nan 0.000 0.523 334 S N 1.280 116.812 115.700 -0.281 0.000 2.533 334 S HA 0.380 4.841 4.470 -0.016 0.000 0.282 334 S C 0.341 174.567 174.600 -0.623 0.000 1.304 334 S CA -0.075 57.857 58.200 -0.447 0.000 1.063 334 S CB 0.381 63.496 63.200 -0.141 0.000 0.881 334 S HN 0.417 nan 8.310 nan 0.000 0.493 335 S N 2.076 117.223 115.700 -0.921 0.000 2.615 335 S HA 0.482 4.943 4.470 -0.016 0.000 0.268 335 S C -1.476 172.735 174.600 -0.648 0.000 1.146 335 S CA -1.040 56.776 58.200 -0.639 0.000 0.818 335 S CB 0.147 63.035 63.200 -0.521 0.000 1.111 335 S HN 0.452 nan 8.310 nan 0.000 0.465 336 Y N 1.846 122.069 120.300 -0.129 0.000 2.526 336 Y HA 0.589 5.129 4.550 -0.017 0.000 0.330 336 Y C 0.901 176.702 175.900 -0.165 0.000 1.156 336 Y CA 1.187 59.252 58.100 -0.058 0.000 1.419 336 Y CB 0.552 39.060 38.460 0.080 0.000 1.250 336 Y HN 0.910 nan 8.280 nan 0.000 0.540 337 N N 0.751 119.379 118.700 -0.120 0.000 3.046 337 N HA 0.215 4.945 4.740 -0.016 0.000 0.243 337 N C -1.973 173.380 175.510 -0.261 0.000 1.452 337 N CA -1.063 51.863 53.050 -0.208 0.000 0.882 337 N CB 0.596 38.974 38.487 -0.182 0.000 1.425 337 N HN 0.279 nan 8.380 nan 0.000 0.517 338 Y N 1.503 121.771 120.300 -0.054 0.000 2.632 338 Y HA 0.122 4.662 4.550 -0.015 0.000 0.329 338 Y C 2.053 177.756 175.900 -0.329 0.000 1.174 338 Y CA 0.250 58.215 58.100 -0.225 0.000 1.469 338 Y CB 0.565 38.775 38.460 -0.417 0.000 1.242 338 Y HN 0.509 nan 8.280 nan 0.000 0.540 339 R N 1.956 122.310 120.500 -0.245 0.000 2.127 339 R HA -0.156 4.175 4.340 -0.016 0.000 0.238 339 R C 2.036 178.135 176.300 -0.334 0.000 1.134 339 R CA 1.625 57.505 56.100 -0.366 0.000 0.975 339 R CB -0.670 29.417 30.300 -0.356 0.000 0.865 339 R HN 1.014 nan 8.270 nan 0.000 0.447 340 G N 0.184 108.700 108.800 -0.473 0.000 2.432 340 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.219 340 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.219 340 G C 1.230 175.966 174.900 -0.273 0.000 1.135 340 G CA 0.520 45.339 45.100 -0.469 0.000 0.767 340 G HN 0.430 nan 8.290 nan 0.000 0.550 341 F N 1.531 121.280 119.950 -0.336 0.000 2.134 341 F HA -0.076 4.441 4.527 -0.016 0.000 0.299 341 F C 2.209 177.979 175.800 -0.050 0.000 1.097 341 F CA 1.902 59.894 58.000 -0.014 0.000 1.264 341 F CB -0.013 39.062 39.000 0.124 0.000 1.001 341 F HN 0.120 nan 8.300 nan 0.000 0.479 342 D N 0.315 120.728 120.400 0.021 0.000 2.117 342 D HA -0.147 4.484 4.640 -0.016 0.000 0.198 342 D C 2.322 178.498 176.300 -0.207 0.000 0.982 342 D CA 1.495 55.491 54.000 -0.007 0.000 0.828 342 D CB -0.161 40.732 40.800 0.154 0.000 0.967 342 D HN 0.364 nan 8.370 nan 0.000 0.464 343 I N -0.131 120.238 120.570 -0.335 0.000 2.233 343 I HA -0.066 4.095 4.170 -0.016 0.000 0.243 343 I C 2.510 178.106 176.117 -0.870 0.000 1.093 343 I CA 1.066 61.967 61.300 -0.666 0.000 1.380 343 I CB -0.840 36.706 38.000 -0.757 0.000 1.067 343 I HN 0.020 nan 8.210 nan 0.000 0.413 344 G N 1.335 109.783 108.800 -0.587 0.000 2.459 344 G HA2 -0.369 3.582 3.960 -0.016 0.000 0.217 344 G HA3 -0.369 3.582 3.960 -0.016 0.000 0.217 344 G C 1.390 176.083 174.900 -0.346 0.000 1.183 344 G CA 1.483 46.337 45.100 -0.408 0.000 0.776 344 G HN 0.376 nan 8.290 nan 0.000 0.552 345 N N 0.073 118.493 118.700 -0.467 0.000 2.094 345 N HA -0.208 4.522 4.740 -0.016 0.000 0.191 345 N C 1.992 177.434 175.510 -0.113 0.000 1.023 345 N CA 1.940 54.787 53.050 -0.339 0.000 0.857 345 N CB -0.430 37.771 38.487 -0.476 0.000 1.013 345 N HN 0.505 nan 8.380 nan 0.000 0.426 346 H N -1.070 117.863 119.070 -0.227 0.000 2.387 346 H HA -0.052 4.495 4.556 -0.016 0.000 0.299 346 H C 1.397 176.748 175.328 0.039 0.000 1.090 346 H CA 1.697 57.691 56.048 -0.091 0.000 1.332 346 H CB -0.321 29.337 29.762 -0.174 0.000 1.386 346 H HN 0.197 nan 8.280 nan 0.000 0.516 347 F N 0.077 119.737 119.950 -0.482 0.000 2.113 347 F HA -0.167 4.350 4.527 -0.016 0.000 0.297 347 F C 2.837 178.327 175.800 -0.517 0.000 1.103 347 F CA 0.787 58.283 58.000 -0.840 0.000 1.248 347 F CB -1.344 37.152 39.000 -0.840 0.000 0.999 347 F HN 0.300 nan 8.300 nan 0.000 0.475 348 C N 0.018 119.371 119.300 0.090 0.000 2.403 348 C HA -0.172 4.278 4.460 -0.016 0.000 0.277 348 C C 2.529 177.665 174.990 0.244 0.000 1.248 348 C CA 0.775 59.942 59.018 0.248 0.000 1.762 348 C CB -0.880 26.931 27.740 0.120 0.000 2.014 348 C HN 0.361 nan 8.230 nan 0.000 0.486 349 E N -0.493 119.814 120.200 0.178 0.000 2.409 349 E HA -0.133 4.208 4.350 -0.016 0.000 0.198 349 E C 1.596 178.294 176.600 0.163 0.000 1.024 349 E CA 0.699 57.233 56.400 0.224 0.000 0.861 349 E CB -0.192 29.595 29.700 0.145 0.000 0.788 349 E HN 0.806 nan 8.360 nan 0.000 0.521 350 W N 0.248 121.418 121.300 -0.216 0.000 2.425 350 W HA 0.012 4.663 4.660 -0.016 0.000 0.277 350 W C 2.048 178.426 176.519 -0.235 0.000 1.231 350 W CA 0.632 57.837 57.345 -0.233 0.000 1.248 350 W CB -0.480 28.806 29.460 -0.289 0.000 1.117 350 W HN 0.086 nan 8.180 nan 0.000 0.568 351 M N -1.891 117.639 119.600 -0.116 0.000 2.447 351 M HA -0.015 4.455 4.480 -0.016 0.000 0.264 351 M C -0.493 175.432 176.300 -0.626 0.000 1.095 351 M CA 0.949 55.976 55.300 -0.455 0.000 1.125 351 M CB -0.280 31.890 32.600 -0.717 0.000 1.389 351 M HN -0.285 nan 8.290 nan 0.000 0.459 352 Y N 0.244 120.537 120.300 -0.011 0.000 2.328 352 Y HA 0.372 4.912 4.550 -0.016 0.000 0.337 352 Y C -0.430 175.248 175.900 -0.370 0.000 0.966 352 Y CA -2.027 55.967 58.100 -0.177 0.000 1.136 352 Y CB 0.672 38.996 38.460 -0.227 0.000 1.170 352 Y HN -0.126 nan 8.280 nan 0.000 0.470 353 D N 2.429 122.740 120.400 -0.148 0.000 2.453 353 D HA 0.170 4.800 4.640 -0.016 0.000 0.238 353 D C -0.752 175.527 176.300 -0.034 0.000 1.088 353 D CA -0.571 53.364 54.000 -0.108 0.000 0.854 353 D CB 0.562 41.349 40.800 -0.022 0.000 1.076 353 D HN 0.475 nan 8.370 nan 0.000 0.533 354 Y N 1.384 121.827 120.300 0.239 0.000 2.470 354 Y HA 0.072 4.613 4.550 -0.015 0.000 0.284 354 Y C 2.076 178.125 175.900 0.249 0.000 1.188 354 Y CA -0.008 58.254 58.100 0.271 0.000 1.269 354 Y CB 0.167 38.663 38.460 0.060 0.000 1.094 354 Y HN 0.355 nan 8.280 nan 0.000 0.518 355 S N -2.450 113.438 115.700 0.313 0.000 2.523 355 S HA 0.044 4.505 4.470 -0.016 0.000 0.217 355 S C 0.271 175.050 174.600 0.300 0.000 0.996 355 S CA -0.375 57.974 58.200 0.250 0.000 0.921 355 S CB -0.509 62.787 63.200 0.160 0.000 0.829 355 S HN 0.237 nan 8.310 nan 0.000 0.495 356 Y N 3.717 124.113 120.300 0.160 0.000 2.944 356 Y HA 0.059 4.599 4.550 -0.016 0.000 0.340 356 Y C 1.241 177.267 175.900 0.209 0.000 1.275 356 Y CA -0.051 58.119 58.100 0.117 0.000 1.590 356 Y CB 0.160 38.640 38.460 0.033 0.000 1.218 356 Y HN 0.228 nan 8.280 nan 0.000 0.576 357 E N 3.703 123.929 120.200 0.043 0.000 2.435 357 E HA 0.028 4.368 4.350 -0.016 0.000 0.195 357 E C 0.027 176.603 176.600 -0.040 0.000 1.029 357 E CA 0.512 56.942 56.400 0.049 0.000 0.865 357 E CB 0.076 29.808 29.700 0.053 0.000 0.833 357 E HN 0.537 nan 8.360 nan 0.000 0.510 358 K N -0.168 119.796 120.400 -0.726 0.000 2.203 358 K HA 0.379 4.689 4.320 -0.016 0.000 0.251 358 K C -0.560 175.264 176.600 -1.294 0.000 0.944 358 K CA -0.945 54.848 56.287 -0.823 0.000 0.829 358 K CB 1.568 33.583 32.500 -0.808 0.000 1.125 358 K HN 0.155 nan 8.250 nan 0.000 0.430 359 Y N 4.053 123.467 120.300 -1.475 0.000 2.811 359 Y HA -0.060 4.480 4.550 -0.016 0.000 0.334 359 Y C -1.299 174.149 175.900 -0.754 0.000 1.247 359 Y CA -0.686 56.550 58.100 -1.440 0.000 1.526 359 Y CB 0.652 38.633 38.460 -0.798 0.000 1.284 359 Y HN 0.499 nan 8.280 nan 0.000 0.586 360 P HA -0.006 nan 4.420 nan 0.000 0.249 360 P C -0.396 176.353 177.300 -0.918 0.000 1.241 360 P CA 0.457 62.561 63.100 -1.661 0.000 0.781 360 P CB -0.277 30.684 31.700 -1.232 0.000 1.088 361 F N -2.896 116.828 119.950 -0.378 0.000 2.884 361 F HA -0.217 4.300 4.527 -0.015 0.000 0.294 361 F C 0.412 176.388 175.800 0.294 0.000 0.723 361 F CA 0.565 58.535 58.000 -0.051 0.000 1.294 361 F CB -3.005 36.027 39.000 0.053 0.000 1.551 361 F HN 0.104 nan 8.300 nan 0.000 0.363 362 F N -1.671 118.387 119.950 0.179 0.000 2.664 362 F HA 0.893 5.411 4.527 -0.016 0.000 0.317 362 F C -0.327 175.563 175.800 0.149 0.000 1.108 362 F CA -2.006 56.153 58.000 0.265 0.000 0.957 362 F CB 1.482 40.674 39.000 0.321 0.000 1.365 362 F HN -0.195 nan 8.300 nan 0.000 0.475 363 R N 0.917 121.509 120.500 0.154 0.000 2.740 363 R HA 0.841 5.172 4.340 -0.016 0.000 0.282 363 R C -1.525 174.966 176.300 0.318 0.000 0.969 363 R CA -1.312 54.772 56.100 -0.028 0.000 0.918 363 R CB 2.181 32.347 30.300 -0.224 0.000 1.175 363 R HN 0.944 nan 8.270 nan 0.000 0.464 364 A N 2.164 125.135 122.820 0.251 0.000 2.311 364 A HA 0.351 4.661 4.320 -0.016 0.000 0.306 364 A C -1.033 176.541 177.584 -0.016 0.000 1.189 364 A CA -0.668 51.485 52.037 0.194 0.000 0.791 364 A CB 0.795 20.052 19.000 0.428 0.000 1.172 364 A HN 0.585 nan 8.150 nan 0.000 0.481 365 N N 2.619 121.249 118.700 -0.116 0.000 2.558 365 N HA 0.350 5.081 4.740 -0.016 0.000 0.242 365 N C 0.872 176.306 175.510 -0.128 0.000 0.979 365 N CA 0.185 53.170 53.050 -0.109 0.000 0.931 365 N CB 1.224 39.654 38.487 -0.096 0.000 1.122 365 N HN 0.690 nan 8.380 nan 0.000 0.508 366 I N 3.286 123.781 120.570 -0.125 0.000 2.756 366 I HA -0.051 4.110 4.170 -0.016 0.000 0.262 366 I C 1.991 178.056 176.117 -0.088 0.000 1.225 366 I CA 1.240 62.456 61.300 -0.141 0.000 1.472 366 I CB -0.697 37.163 38.000 -0.234 0.000 1.094 366 I HN 0.562 nan 8.210 nan 0.000 0.454 367 R N 0.133 120.593 120.500 -0.067 0.000 2.236 367 R HA -0.042 4.288 4.340 -0.016 0.000 0.208 367 R C 2.107 178.417 176.300 0.016 0.000 1.036 367 R CA 1.019 57.103 56.100 -0.027 0.000 1.001 367 R CB -0.214 30.066 30.300 -0.033 0.000 0.896 367 R HN 0.529 nan 8.270 nan 0.000 0.464 368 K N -0.295 120.116 120.400 0.019 0.000 2.404 368 K HA 0.055 4.365 4.320 -0.016 0.000 0.194 368 K C -0.246 176.448 176.600 0.157 0.000 1.023 368 K CA -0.215 56.116 56.287 0.074 0.000 1.094 368 K CB -0.405 32.109 32.500 0.024 0.000 0.841 368 K HN 0.203 nan 8.250 nan 0.000 0.523 369 Y N 3.145 123.412 120.300 -0.055 0.000 2.805 369 Y HA 0.063 4.603 4.550 -0.016 0.000 0.337 369 Y C -2.112 173.612 175.900 -0.293 0.000 1.252 369 Y CA -2.363 55.635 58.100 -0.170 0.000 1.515 369 Y CB 0.327 38.698 38.460 -0.148 0.000 1.305 369 Y HN 0.131 nan 8.280 nan 0.000 0.600 370 P HA -0.028 nan 4.420 nan 0.000 0.265 370 P C -0.384 176.576 177.300 -0.566 0.000 1.193 370 P CA -0.015 62.390 63.100 -1.159 0.000 0.765 370 P CB 0.353 30.740 31.700 -2.188 0.000 0.823 371 T N -0.363 114.027 114.554 -0.273 0.000 2.748 371 T HA 0.061 4.402 4.350 -0.016 0.000 0.304 371 T C 1.371 175.969 174.700 -0.170 0.000 1.041 371 T CA -0.374 61.647 62.100 -0.132 0.000 1.033 371 T CB 0.745 69.580 68.868 -0.054 0.000 0.995 371 T HN 0.389 nan 8.240 nan 0.000 0.536 372 K N 0.621 120.972 120.400 -0.081 0.000 2.074 372 K HA -0.223 4.087 4.320 -0.016 0.000 0.209 372 K C 2.318 178.896 176.600 -0.037 0.000 1.048 372 K CA 1.914 58.169 56.287 -0.053 0.000 0.926 372 K CB -0.246 32.252 32.500 -0.004 0.000 0.713 372 K HN 0.751 nan 8.250 nan 0.000 0.444 373 K N 0.667 121.056 120.400 -0.018 0.000 2.002 373 K HA -0.218 4.092 4.320 -0.016 0.000 0.209 373 K C 2.156 178.776 176.600 0.033 0.000 1.048 373 K CA 1.895 58.194 56.287 0.020 0.000 0.930 373 K CB -0.053 32.457 32.500 0.018 0.000 0.714 373 K HN 0.209 nan 8.250 nan 0.000 0.438 374 Q N 0.125 119.909 119.800 -0.026 0.000 2.152 374 Q HA -0.231 4.100 4.340 -0.016 0.000 0.206 374 Q C 2.256 178.218 176.000 -0.065 0.000 0.985 374 Q CA 2.054 57.849 55.803 -0.013 0.000 0.863 374 Q CB 0.002 28.702 28.738 -0.064 0.000 0.904 374 Q HN 0.480 nan 8.270 nan 0.000 0.422 375 Q N -0.057 119.588 119.800 -0.257 0.000 2.123 375 Q HA -0.083 4.247 4.340 -0.016 0.000 0.199 375 Q C 2.134 178.205 176.000 0.120 0.000 0.966 375 Q CA 0.780 56.420 55.803 -0.271 0.000 0.845 375 Q CB 0.030 28.559 28.738 -0.347 0.000 0.907 375 Q HN 0.370 nan 8.270 nan 0.000 0.439 376 L N -0.298 120.990 121.223 0.109 0.000 2.046 376 L HA -0.237 4.093 4.340 -0.016 0.000 0.208 376 L C 2.459 179.455 176.870 0.211 0.000 1.077 376 L CA 1.481 56.418 54.840 0.162 0.000 0.747 376 L CB -0.427 41.707 42.059 0.124 0.000 0.896 376 L HN 0.324 nan 8.230 nan 0.000 0.432 377 H N -0.533 118.614 119.070 0.128 0.000 2.319 377 H HA -0.294 4.252 4.556 -0.016 0.000 0.299 377 H C 2.042 177.479 175.328 0.182 0.000 1.092 377 H CA 2.222 58.352 56.048 0.137 0.000 1.302 377 H CB -0.234 29.607 29.762 0.131 0.000 1.373 377 H HN 0.260 nan 8.280 nan 0.000 0.497 378 F N 1.135 121.207 119.950 0.204 0.000 2.069 378 F HA -0.222 4.295 4.527 -0.016 0.000 0.298 378 F C 2.358 178.235 175.800 0.129 0.000 1.113 378 F CA 2.134 60.251 58.000 0.196 0.000 1.214 378 F CB -0.343 38.874 39.000 0.362 0.000 0.978 378 F HN 0.355 nan 8.300 nan 0.000 0.474 379 I N -2.511 118.293 120.570 0.391 0.000 2.617 379 I HA -0.104 4.057 4.170 -0.016 0.000 0.256 379 I C 2.071 178.230 176.117 0.070 0.000 1.167 379 I CA 1.290 62.745 61.300 0.257 0.000 1.469 379 I CB -0.884 37.264 38.000 0.245 0.000 1.098 379 I HN -0.035 nan 8.210 nan 0.000 0.436 380 S N 0.830 116.558 115.700 0.048 0.000 2.419 380 S HA -0.182 4.279 4.470 -0.016 0.000 0.235 380 S C 2.098 176.652 174.600 -0.077 0.000 1.019 380 S CA 1.825 60.034 58.200 0.014 0.000 0.982 380 S CB -0.330 62.896 63.200 0.043 0.000 0.789 380 S HN 0.685 nan 8.310 nan 0.000 0.490 381 S N -0.274 115.324 115.700 -0.171 0.000 2.404 381 S HA 0.017 4.477 4.470 -0.016 0.000 0.223 381 S C 1.633 176.100 174.600 -0.222 0.000 1.040 381 S CA 0.194 58.261 58.200 -0.222 0.000 0.957 381 S CB -0.451 62.553 63.200 -0.327 0.000 0.826 381 S HN 0.581 nan 8.310 nan 0.000 0.491 382 Y N 2.159 122.242 120.300 -0.363 0.000 2.081 382 Y HA -0.137 4.403 4.550 -0.016 0.000 0.280 382 Y C 1.923 177.722 175.900 -0.168 0.000 1.163 382 Y CA 1.985 59.917 58.100 -0.281 0.000 1.135 382 Y CB -0.467 37.878 38.460 -0.191 0.000 0.970 382 Y HN 0.247 nan 8.280 nan 0.000 0.498 383 L N 0.257 121.369 121.223 -0.184 0.000 2.056 383 L HA -0.142 4.189 4.340 -0.016 0.000 0.207 383 L C -0.505 176.084 176.870 -0.469 0.000 1.078 383 L CA 1.315 55.898 54.840 -0.429 0.000 0.749 383 L CB -1.544 39.915 42.059 -1.000 0.000 0.901 383 L HN 0.248 nan 8.230 nan 0.000 0.433 384 P HA -0.118 nan 4.420 nan 0.000 0.218 384 P C 1.395 178.648 177.300 -0.078 0.000 1.152 384 P CA 1.646 64.731 63.100 -0.025 0.000 0.826 384 P CB 0.033 31.802 31.700 0.114 0.000 0.790 385 A N -0.324 122.407 122.820 -0.148 0.000 1.917 385 A HA -0.215 4.096 4.320 -0.016 0.000 0.219 385 A C 2.052 179.562 177.584 -0.122 0.000 1.182 385 A CA 1.805 53.751 52.037 -0.151 0.000 0.633 385 A CB -1.730 17.139 19.000 -0.219 0.000 0.819 385 A HN 0.217 nan 8.150 nan 0.000 0.448 386 F N -0.816 118.897 119.950 -0.395 0.000 2.582 386 F HA 0.297 4.814 4.527 -0.016 0.000 0.290 386 F C 0.903 176.614 175.800 -0.148 0.000 1.115 386 F CA 0.457 58.253 58.000 -0.339 0.000 1.445 386 F CB 0.183 38.803 39.000 -0.633 0.000 1.126 386 F HN 0.238 nan 8.300 nan 0.000 0.574 387 Q N 0.540 120.180 119.800 -0.267 0.000 2.357 387 Q HA 0.287 4.618 4.340 -0.016 0.000 0.266 387 Q C 0.847 176.807 176.000 -0.066 0.000 1.021 387 Q CA 0.393 56.059 55.803 -0.229 0.000 0.784 387 Q CB 1.355 30.064 28.738 -0.048 0.000 1.243 387 Q HN 0.410 nan 8.270 nan 0.000 0.465 388 N N 3.009 121.653 118.700 -0.093 0.000 2.120 388 N HA -0.205 4.525 4.740 -0.016 0.000 0.188 388 N C 1.021 176.538 175.510 0.012 0.000 1.024 388 N CA 2.017 55.043 53.050 -0.040 0.000 0.852 388 N CB -0.400 38.052 38.487 -0.058 0.000 1.003 388 N HN 0.772 nan 8.380 nan 0.000 0.424 389 D N -1.796 118.618 120.400 0.024 0.000 2.340 389 D HA 0.027 4.657 4.640 -0.016 0.000 0.220 389 D C 1.253 177.586 176.300 0.054 0.000 1.039 389 D CA -0.289 53.727 54.000 0.027 0.000 0.866 389 D CB -0.728 40.077 40.800 0.009 0.000 0.913 389 D HN 0.565 nan 8.370 nan 0.000 0.523 390 F N 1.816 121.751 119.950 -0.025 0.000 2.102 390 F HA -0.197 4.321 4.527 -0.016 0.000 0.298 390 F C 2.390 178.191 175.800 0.001 0.000 1.105 390 F CA 1.743 59.742 58.000 -0.002 0.000 1.239 390 F CB -0.196 38.810 39.000 0.011 0.000 0.991 390 F HN -0.013 nan 8.300 nan 0.000 0.474 391 E N 0.383 120.637 120.200 0.091 0.000 2.160 391 E HA -0.220 4.121 4.350 -0.016 0.000 0.195 391 E C 1.466 178.000 176.600 -0.109 0.000 0.991 391 E CA 1.526 57.929 56.400 0.005 0.000 0.810 391 E CB -0.691 29.051 29.700 0.070 0.000 0.742 391 E HN 0.543 nan 8.360 nan 0.000 0.466 392 N N -0.017 118.624 118.700 -0.098 0.000 2.313 392 N HA 0.193 4.924 4.740 -0.016 0.000 0.207 392 N C -0.034 175.404 175.510 -0.120 0.000 1.141 392 N CA 0.069 53.067 53.050 -0.087 0.000 0.830 392 N CB 0.074 38.532 38.487 -0.048 0.000 1.008 392 N HN 0.361 nan 8.380 nan 0.000 0.481 393 L N 0.448 121.544 121.223 -0.212 0.000 2.416 393 L HA 0.269 4.599 4.340 -0.016 0.000 0.262 393 L C 0.914 177.680 176.870 -0.173 0.000 1.093 393 L CA -0.735 53.983 54.840 -0.204 0.000 0.801 393 L CB 0.691 42.566 42.059 -0.306 0.000 1.191 393 L HN 0.034 nan 8.230 nan 0.000 0.459 394 S N -1.121 114.508 115.700 -0.118 0.000 2.572 394 S HA 0.020 4.481 4.470 -0.016 0.000 0.279 394 S C 0.968 175.512 174.600 -0.094 0.000 1.341 394 S CA -0.520 57.630 58.200 -0.083 0.000 1.043 394 S CB 1.014 64.183 63.200 -0.050 0.000 0.887 394 S HN 0.654 nan 8.310 nan 0.000 0.516 395 T N 1.033 115.549 114.554 -0.064 0.000 2.803 395 T HA -0.138 4.202 4.350 -0.016 0.000 0.269 395 T C 1.593 176.279 174.700 -0.024 0.000 1.052 395 T CA 1.639 63.711 62.100 -0.045 0.000 1.136 395 T CB -0.373 68.483 68.868 -0.019 0.000 0.864 395 T HN 0.827 nan 8.240 nan 0.000 0.467 396 E N 0.944 121.133 120.200 -0.019 0.000 2.047 396 E HA -0.152 4.188 4.350 -0.016 0.000 0.191 396 E C 2.646 179.246 176.600 0.001 0.000 0.987 396 E CA 1.416 57.815 56.400 -0.002 0.000 0.799 396 E CB -0.054 29.646 29.700 -0.001 0.000 0.752 396 E HN 0.661 nan 8.360 nan 0.000 0.449 397 E N 1.441 121.629 120.200 -0.020 0.000 2.204 397 E HA -0.177 4.163 4.350 -0.016 0.000 0.194 397 E C 1.757 178.355 176.600 -0.003 0.000 0.989 397 E CA 1.277 57.669 56.400 -0.013 0.000 0.824 397 E CB -0.420 29.259 29.700 -0.035 0.000 0.756 397 E HN 0.234 nan 8.360 nan 0.000 0.477 398 K N 0.176 120.543 120.400 -0.055 0.000 2.007 398 K HA -0.042 4.269 4.320 -0.016 0.000 0.206 398 K C 2.703 179.389 176.600 0.143 0.000 1.047 398 K CA 1.366 57.634 56.287 -0.032 0.000 0.937 398 K CB -0.020 32.377 32.500 -0.171 0.000 0.718 398 K HN 0.297 nan 8.250 nan 0.000 0.438 399 S N 1.472 117.228 115.700 0.092 0.000 2.382 399 S HA -0.114 4.347 4.470 -0.016 0.000 0.228 399 S C 1.964 176.626 174.600 0.104 0.000 1.027 399 S CA 1.002 59.265 58.200 0.105 0.000 0.991 399 S CB -0.279 62.963 63.200 0.070 0.000 0.823 399 S HN 0.201 nan 8.310 nan 0.000 0.469 400 I N 1.255 121.876 120.570 0.086 0.000 2.151 400 I HA -0.237 3.923 4.170 -0.016 0.000 0.243 400 I C 2.057 178.242 176.117 0.113 0.000 1.080 400 I CA 1.449 62.799 61.300 0.084 0.000 1.339 400 I CB -0.338 37.702 38.000 0.067 0.000 1.039 400 I HN 0.273 nan 8.210 nan 0.000 0.409 401 I N 0.288 120.951 120.570 0.155 0.000 2.286 401 I HA -0.266 3.895 4.170 -0.016 0.000 0.245 401 I C 2.477 178.705 176.117 0.185 0.000 1.104 401 I CA 1.298 62.714 61.300 0.194 0.000 1.397 401 I CB -0.324 37.853 38.000 0.296 0.000 1.072 401 I HN 0.130 nan 8.210 nan 0.000 0.417 402 K N 0.542 121.064 120.400 0.203 0.000 1.991 402 K HA -0.196 4.114 4.320 -0.016 0.000 0.212 402 K C 2.122 178.799 176.600 0.129 0.000 1.049 402 K CA 1.371 57.760 56.287 0.170 0.000 0.932 402 K CB -0.189 32.421 32.500 0.182 0.000 0.717 402 K HN 0.148 nan 8.250 nan 0.000 0.441 403 E N 0.949 121.217 120.200 0.113 0.000 2.070 403 E HA -0.232 4.108 4.350 -0.016 0.000 0.197 403 E C 1.992 178.643 176.600 0.084 0.000 1.004 403 E CA 1.354 57.808 56.400 0.089 0.000 0.805 403 E CB -0.149 29.595 29.700 0.074 0.000 0.744 403 E HN 0.232 nan 8.360 nan 0.000 0.451 404 E N 0.240 120.494 120.200 0.090 0.000 2.204 404 E HA -0.063 4.278 4.350 -0.016 0.000 0.194 404 E C 1.989 178.642 176.600 0.089 0.000 0.989 404 E CA 0.636 57.087 56.400 0.085 0.000 0.824 404 E CB -0.167 29.585 29.700 0.087 0.000 0.756 404 E HN 0.222 nan 8.360 nan 0.000 0.477 405 M N -0.643 119.014 119.600 0.096 0.000 2.156 405 M HA -0.073 4.397 4.480 -0.016 0.000 0.264 405 M C 1.776 178.118 176.300 0.071 0.000 1.067 405 M CA 1.033 56.380 55.300 0.078 0.000 1.131 405 M CB -0.006 32.642 32.600 0.081 0.000 1.368 405 M HN 0.153 nan 8.290 nan 0.000 0.416 406 L N 0.248 121.527 121.223 0.093 0.000 2.013 406 L HA -0.292 4.039 4.340 -0.016 0.000 0.212 406 L C 2.355 179.281 176.870 0.094 0.000 1.073 406 L CA 1.407 56.311 54.840 0.106 0.000 0.753 406 L CB -0.859 41.262 42.059 0.102 0.000 0.890 406 L HN 0.405 nan 8.230 nan 0.000 0.432 407 L N -0.579 120.691 121.223 0.078 0.000 2.046 407 L HA -0.240 4.091 4.340 -0.016 0.000 0.208 407 L C 2.707 179.627 176.870 0.084 0.000 1.077 407 L CA 1.455 56.335 54.840 0.067 0.000 0.747 407 L CB -0.581 41.511 42.059 0.056 0.000 0.896 407 L HN 0.385 nan 8.230 nan 0.000 0.432 408 E N 0.427 120.689 120.200 0.103 0.000 2.038 408 E HA -0.222 4.118 4.350 -0.016 0.000 0.195 408 E C 2.155 178.877 176.600 0.203 0.000 1.000 408 E CA 2.267 58.767 56.400 0.167 0.000 0.803 408 E CB 0.045 29.813 29.700 0.113 0.000 0.750 408 E HN 0.409 nan 8.360 nan 0.000 0.448 409 V N -0.244 119.712 119.914 0.069 0.000 2.453 409 V HA -0.138 3.973 4.120 -0.016 0.000 0.247 409 V C 1.898 178.023 176.094 0.052 0.000 1.048 409 V CA 1.810 64.093 62.300 -0.027 0.000 1.049 409 V CB -0.700 30.970 31.823 -0.255 0.000 0.672 409 V HN 0.159 nan 8.190 nan 0.000 0.457 410 N N 0.708 119.472 118.700 0.107 0.000 2.331 410 N HA -0.037 4.694 4.740 -0.016 0.000 0.180 410 N C 2.032 177.574 175.510 0.054 0.000 1.019 410 N CA 1.393 54.519 53.050 0.127 0.000 0.881 410 N CB -0.257 38.310 38.487 0.133 0.000 0.972 410 N HN 0.562 nan 8.380 nan 0.000 0.435 411 R N -0.225 120.301 120.500 0.044 0.000 2.066 411 R HA 0.020 4.350 4.340 -0.016 0.000 0.232 411 R C 1.799 178.042 176.300 -0.095 0.000 1.131 411 R CA 0.955 57.027 56.100 -0.046 0.000 0.955 411 R CB -0.288 29.966 30.300 -0.077 0.000 0.851 411 R HN 0.158 nan 8.270 nan 0.000 0.432 412 F N 0.619 120.549 119.950 -0.033 0.000 2.407 412 F HA -0.041 4.476 4.527 -0.016 0.000 0.299 412 F C 2.412 178.175 175.800 -0.062 0.000 1.097 412 F CA 0.789 58.780 58.000 -0.014 0.000 1.422 412 F CB -0.244 38.761 39.000 0.009 0.000 1.067 412 F HN 0.080 nan 8.300 nan 0.000 0.539 413 A N 0.220 123.071 122.820 0.051 0.000 2.032 413 A HA -0.192 4.119 4.320 -0.016 0.000 0.221 413 A C 2.193 179.735 177.584 -0.070 0.000 1.165 413 A CA 1.430 53.426 52.037 -0.069 0.000 0.645 413 A CB -1.020 17.994 19.000 0.025 0.000 0.807 413 A HN 0.440 nan 8.150 nan 0.000 0.453 414 L N -1.189 120.053 121.223 0.032 0.000 2.131 414 L HA -0.186 4.144 4.340 -0.016 0.000 0.210 414 L C 3.012 180.032 176.870 0.248 0.000 1.092 414 L CA 0.974 55.917 54.840 0.172 0.000 0.759 414 L CB -0.457 41.609 42.059 0.010 0.000 0.903 414 L HN 0.449 nan 8.230 nan 0.000 0.435 415 A N -1.084 121.795 122.820 0.098 0.000 1.968 415 A HA -0.178 4.133 4.320 -0.016 0.000 0.217 415 A C 2.521 180.197 177.584 0.152 0.000 1.169 415 A CA 1.613 53.701 52.037 0.084 0.000 0.638 415 A CB -0.485 18.554 19.000 0.066 0.000 0.812 415 A HN 0.353 nan 8.150 nan 0.000 0.446 416 S N -0.814 114.914 115.700 0.046 0.000 2.359 416 S HA -0.239 4.222 4.470 -0.016 0.000 0.224 416 S C 2.065 176.670 174.600 0.009 0.000 1.035 416 S CA 1.654 59.809 58.200 -0.075 0.000 1.018 416 S CB -0.610 62.420 63.200 -0.283 0.000 0.876 416 S HN 0.703 nan 8.310 nan 0.000 0.448 417 H N -0.733 118.376 119.070 0.064 0.000 2.353 417 H HA -0.032 4.514 4.556 -0.016 0.000 0.300 417 H C 1.925 177.074 175.328 -0.298 0.000 1.090 417 H CA 1.552 57.566 56.048 -0.057 0.000 1.327 417 H CB -0.808 28.967 29.762 0.021 0.000 1.383 417 H HN 0.552 nan 8.280 nan 0.000 0.508 418 F N 0.563 120.367 119.950 -0.244 0.000 2.163 418 F HA -0.119 4.398 4.527 -0.016 0.000 0.297 418 F C 2.441 178.069 175.800 -0.288 0.000 1.094 418 F CA 0.536 58.254 58.000 -0.470 0.000 1.290 418 F CB -0.214 38.547 39.000 -0.398 0.000 1.017 418 F HN 0.023 nan 8.300 nan 0.000 0.483 419 L N -0.577 120.616 121.223 -0.050 0.000 1.994 419 L HA -0.179 4.151 4.340 -0.016 0.000 0.208 419 L C 1.901 178.730 176.870 -0.068 0.000 1.071 419 L CA 2.073 56.798 54.840 -0.191 0.000 0.745 419 L CB -1.017 40.696 42.059 -0.578 0.000 0.892 419 L HN 0.264 nan 8.230 nan 0.000 0.431 420 W N -0.598 120.746 121.300 0.073 0.000 2.467 420 W HA 0.071 4.721 4.660 -0.017 0.000 0.275 420 W C 2.341 178.965 176.519 0.174 0.000 1.239 420 W CA 0.307 57.721 57.345 0.114 0.000 1.266 420 W CB -0.605 28.866 29.460 0.018 0.000 1.112 420 W HN 0.315 nan 8.180 nan 0.000 0.576 421 G N 1.065 109.892 108.800 0.044 0.000 2.446 421 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.217 421 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.217 421 G C 1.426 176.462 174.900 0.228 0.000 1.168 421 G CA 1.010 46.022 45.100 -0.146 0.000 0.771 421 G HN 0.173 nan 8.290 nan 0.000 0.551 422 L N -1.355 119.968 121.223 0.167 0.000 2.056 422 L HA -0.007 4.323 4.340 -0.016 0.000 0.207 422 L C 2.617 179.580 176.870 0.155 0.000 1.078 422 L CA 1.219 56.194 54.840 0.225 0.000 0.749 422 L CB -0.441 41.763 42.059 0.243 0.000 0.901 422 L HN 0.471 nan 8.230 nan 0.000 0.433 423 W N 0.448 121.720 121.300 -0.048 0.000 2.321 423 W HA -0.292 4.357 4.660 -0.017 0.000 0.306 423 W C 2.842 179.296 176.519 -0.108 0.000 1.217 423 W CA 1.955 59.083 57.345 -0.362 0.000 1.257 423 W CB -0.177 29.360 29.460 0.128 0.000 1.145 423 W HN -0.012 nan 8.180 nan 0.000 0.509 424 S N -0.054 115.865 115.700 0.365 0.000 2.406 424 S HA -0.147 4.314 4.470 -0.016 0.000 0.228 424 S C 1.826 176.476 174.600 0.083 0.000 1.020 424 S CA 1.528 59.890 58.200 0.270 0.000 0.965 424 S CB -0.449 63.201 63.200 0.751 0.000 0.798 424 S HN 0.325 nan 8.310 nan 0.000 0.488 425 I N 0.969 121.619 120.570 0.133 0.000 2.179 425 I HA -0.143 4.017 4.170 -0.016 0.000 0.242 425 I C 2.208 178.357 176.117 0.054 0.000 1.088 425 I CA 0.992 62.393 61.300 0.168 0.000 1.357 425 I CB -0.513 37.601 38.000 0.190 0.000 1.051 425 I HN 0.158 nan 8.210 nan 0.000 0.409 426 V N 0.430 120.260 119.914 -0.141 0.000 2.332 426 V HA -0.292 3.818 4.120 -0.016 0.000 0.248 426 V C 2.534 178.393 176.094 -0.393 0.000 1.055 426 V CA 1.648 63.791 62.300 -0.263 0.000 1.038 426 V CB -0.734 30.861 31.823 -0.380 0.000 0.651 426 V HN 0.450 nan 8.190 nan 0.000 0.450 427 Q N 0.018 119.410 119.800 -0.679 0.000 2.079 427 Q HA -0.072 4.258 4.340 -0.016 0.000 0.200 427 Q C 2.492 177.997 176.000 -0.825 0.000 0.974 427 Q CA 1.909 57.116 55.803 -0.994 0.000 0.840 427 Q CB -1.013 26.673 28.738 -1.753 0.000 0.898 427 Q HN 0.630 nan 8.270 nan 0.000 0.430 428 A N 1.096 123.625 122.820 -0.485 0.000 1.986 428 A HA -0.271 4.039 4.320 -0.016 0.000 0.220 428 A C 2.140 179.802 177.584 0.130 0.000 1.171 428 A CA 2.199 54.205 52.037 -0.052 0.000 0.640 428 A CB -0.354 18.724 19.000 0.130 0.000 0.811 428 A HN 0.243 nan 8.150 nan 0.000 0.451 429 K N 0.517 121.028 120.400 0.186 0.000 2.007 429 K HA -0.010 4.301 4.320 -0.016 0.000 0.206 429 K C 1.754 178.352 176.600 -0.003 0.000 1.047 429 K CA 1.855 58.235 56.287 0.156 0.000 0.937 429 K CB -0.437 32.026 32.500 -0.061 0.000 0.718 429 K HN 0.639 nan 8.250 nan 0.000 0.438 430 I N -2.560 117.940 120.570 -0.117 0.000 3.228 430 I HA 0.156 4.316 4.170 -0.016 0.000 0.279 430 I C 0.713 176.760 176.117 -0.117 0.000 1.221 430 I CA -0.148 61.085 61.300 -0.112 0.000 1.458 430 I CB 0.032 37.954 38.000 -0.130 0.000 1.105 430 I HN -0.048 nan 8.210 nan 0.000 0.445 431 S N 1.522 117.099 115.700 -0.204 0.000 2.565 431 S HA 0.218 4.679 4.470 -0.016 0.000 0.276 431 S C 1.159 175.754 174.600 -0.008 0.000 1.326 431 S CA 0.118 58.225 58.200 -0.155 0.000 1.045 431 S CB 0.889 63.879 63.200 -0.351 0.000 0.918 431 S HN 0.547 nan 8.310 nan 0.000 0.505 432 S N 4.207 119.927 115.700 0.033 0.000 2.540 432 S HA 0.288 4.748 4.470 -0.016 0.000 0.218 432 S C 0.495 175.152 174.600 0.094 0.000 0.977 432 S CA -0.454 57.785 58.200 0.065 0.000 0.918 432 S CB -0.140 63.084 63.200 0.041 0.000 0.806 432 S HN 0.609 nan 8.310 nan 0.000 0.496 433 I N 2.995 123.646 120.570 0.135 0.000 2.648 433 I HA 0.188 4.349 4.170 -0.016 0.000 0.284 433 I C 0.794 177.034 176.117 0.204 0.000 1.153 433 I CA 0.096 61.486 61.300 0.149 0.000 1.426 433 I CB 0.069 38.185 38.000 0.193 0.000 1.381 433 I HN 0.407 nan 8.210 nan 0.000 0.571 434 E N 5.879 126.128 120.200 0.081 0.000 2.070 434 E HA 0.263 4.603 4.350 -0.016 0.000 0.282 434 E C -1.544 175.090 176.600 0.057 0.000 1.104 434 E CA -0.027 56.413 56.400 0.066 0.000 0.876 434 E CB 0.391 30.043 29.700 -0.080 0.000 1.055 434 E HN 0.396 nan 8.360 nan 0.000 0.401 435 F N 1.668 121.638 119.950 0.033 0.000 2.690 435 F HA 0.335 4.853 4.527 -0.015 0.000 0.311 435 F C -0.203 175.566 175.800 -0.051 0.000 1.111 435 F CA -0.656 57.315 58.000 -0.050 0.000 1.003 435 F CB 1.438 40.087 39.000 -0.584 0.000 1.283 435 F HN 0.334 nan 8.300 nan 0.000 0.442 436 G N 3.998 112.420 108.800 -0.630 0.000 3.008 436 G HA2 0.103 4.054 3.960 -0.016 0.000 0.272 436 G HA3 0.103 4.054 3.960 -0.016 0.000 0.272 436 G C 0.060 174.821 174.900 -0.232 0.000 0.764 436 G CA 0.032 44.866 45.100 -0.444 0.000 2.029 436 G HN 0.722 nan 8.290 nan 0.000 0.587 437 Y N 1.342 121.732 120.300 0.150 0.000 2.181 437 Y HA -0.149 4.391 4.550 -0.016 0.000 0.288 437 Y C 2.764 178.799 175.900 0.224 0.000 1.146 437 Y CA 1.251 59.521 58.100 0.283 0.000 1.164 437 Y CB -0.008 38.573 38.460 0.201 0.000 0.982 437 Y HN 0.350 nan 8.280 nan 0.000 0.515 438 M N -0.527 119.246 119.600 0.289 0.000 2.254 438 M HA -0.153 4.317 4.480 -0.016 0.000 0.265 438 M C 1.212 177.635 176.300 0.205 0.000 1.066 438 M CA 1.329 56.745 55.300 0.193 0.000 1.123 438 M CB -0.882 31.750 32.600 0.054 0.000 1.388 438 M HN 0.192 nan 8.290 nan 0.000 0.425 439 D N -0.891 119.633 120.400 0.207 0.000 2.183 439 D HA -0.141 4.489 4.640 -0.016 0.000 0.203 439 D C 1.822 178.331 176.300 0.349 0.000 0.969 439 D CA 0.851 55.002 54.000 0.251 0.000 0.842 439 D CB -0.290 40.619 40.800 0.182 0.000 0.957 439 D HN 0.354 nan 8.370 nan 0.000 0.484 440 Y N 1.533 121.890 120.300 0.093 0.000 2.184 440 Y HA -0.075 4.466 4.550 -0.016 0.000 0.290 440 Y C 2.263 178.172 175.900 0.014 0.000 1.129 440 Y CA 1.425 59.366 58.100 -0.266 0.000 1.144 440 Y CB -0.412 37.848 38.460 -0.333 0.000 0.995 440 Y HN -0.055 nan 8.280 nan 0.000 0.513 441 A N 0.022 122.972 122.820 0.215 0.000 1.927 441 A HA -0.350 3.961 4.320 -0.016 0.000 0.220 441 A C 2.134 179.879 177.584 0.268 0.000 1.185 441 A CA 2.365 54.552 52.037 0.251 0.000 0.639 441 A CB -0.918 18.285 19.000 0.338 0.000 0.820 441 A HN 0.572 nan 8.150 nan 0.000 0.451 442 Q N -0.723 119.216 119.800 0.232 0.000 2.137 442 Q HA 0.152 4.482 4.340 -0.016 0.000 0.198 442 Q C 2.040 178.161 176.000 0.200 0.000 0.960 442 Q CA 1.792 57.756 55.803 0.269 0.000 0.847 442 Q CB -0.582 28.289 28.738 0.221 0.000 0.915 442 Q HN 0.550 nan 8.270 nan 0.000 0.448 443 A N 0.419 123.302 122.820 0.105 0.000 1.933 443 A HA -0.165 4.146 4.320 -0.016 0.000 0.218 443 A C 1.969 179.526 177.584 -0.044 0.000 1.175 443 A CA 1.372 53.453 52.037 0.074 0.000 0.628 443 A CB -0.383 18.700 19.000 0.139 0.000 0.814 443 A HN 0.207 nan 8.150 nan 0.000 0.444 444 R N -1.169 119.186 120.500 -0.241 0.000 2.092 444 R HA -0.001 4.329 4.340 -0.016 0.000 0.231 444 R C 1.717 177.831 176.300 -0.309 0.000 1.119 444 R CA 1.127 57.044 56.100 -0.305 0.000 0.970 444 R CB -1.138 28.890 30.300 -0.453 0.000 0.864 444 R HN 0.606 nan 8.270 nan 0.000 0.440 445 F N 1.443 121.347 119.950 -0.076 0.000 2.206 445 F HA -0.086 4.431 4.527 -0.016 0.000 0.298 445 F C 1.941 177.759 175.800 0.030 0.000 1.090 445 F CA 1.077 59.036 58.000 -0.069 0.000 1.323 445 F CB -0.290 38.702 39.000 -0.014 0.000 1.028 445 F HN -0.028 nan 8.300 nan 0.000 0.492 446 D N 0.269 120.803 120.400 0.224 0.000 2.123 446 D HA -0.190 4.440 4.640 -0.016 0.000 0.196 446 D C 2.329 178.673 176.300 0.073 0.000 0.992 446 D CA 1.547 55.658 54.000 0.185 0.000 0.833 446 D CB -0.594 40.285 40.800 0.132 0.000 0.954 446 D HN 0.235 nan 8.370 nan 0.000 0.455 447 A N -0.310 122.442 122.820 -0.114 0.000 1.969 447 A HA -0.174 4.137 4.320 -0.016 0.000 0.218 447 A C 2.137 179.412 177.584 -0.514 0.000 1.169 447 A CA 1.042 52.874 52.037 -0.342 0.000 0.635 447 A CB -0.906 17.776 19.000 -0.529 0.000 0.810 447 A HN 0.329 nan 8.150 nan 0.000 0.445 448 Y N -0.208 119.707 120.300 -0.643 0.000 2.070 448 Y HA -0.261 4.280 4.550 -0.016 0.000 0.280 448 Y C 1.917 177.612 175.900 -0.342 0.000 1.148 448 Y CA 2.282 60.118 58.100 -0.438 0.000 1.125 448 Y CB -0.572 37.611 38.460 -0.462 0.000 0.975 448 Y HN 0.277 nan 8.280 nan 0.000 0.492 449 F N -0.785 119.158 119.950 -0.012 0.000 2.234 449 F HA -0.117 4.401 4.527 -0.016 0.000 0.299 449 F C 2.537 178.259 175.800 -0.130 0.000 1.087 449 F CA 1.793 59.731 58.000 -0.104 0.000 1.340 449 F CB -1.144 37.839 39.000 -0.029 0.000 1.031 449 F HN 0.254 nan 8.300 nan 0.000 0.500 450 H N -0.026 119.035 119.070 -0.015 0.000 2.321 450 H HA -0.201 4.345 4.556 -0.016 0.000 0.300 450 H C 2.313 177.559 175.328 -0.137 0.000 1.087 450 H CA 2.214 58.222 56.048 -0.067 0.000 1.319 450 H CB -0.182 29.528 29.762 -0.087 0.000 1.379 450 H HN 0.185 nan 8.280 nan 0.000 0.501 451 Q N 0.864 120.547 119.800 -0.196 0.000 2.050 451 Q HA -0.130 4.201 4.340 -0.016 0.000 0.202 451 Q C 2.147 177.972 176.000 -0.292 0.000 0.980 451 Q CA 1.916 57.566 55.803 -0.257 0.000 0.840 451 Q CB -0.082 28.549 28.738 -0.177 0.000 0.898 451 Q HN 0.462 nan 8.270 nan 0.000 0.424 452 K N -0.239 119.952 120.400 -0.348 0.000 2.059 452 K HA -0.216 4.095 4.320 -0.016 0.000 0.212 452 K C 2.257 178.738 176.600 -0.198 0.000 1.050 452 K CA 1.866 57.977 56.287 -0.293 0.000 0.927 452 K CB -0.184 32.132 32.500 -0.307 0.000 0.714 452 K HN 0.230 nan 8.250 nan 0.000 0.447 453 R N 0.823 121.202 120.500 -0.202 0.000 2.066 453 R HA -0.078 4.252 4.340 -0.016 0.000 0.232 453 R C 2.319 178.488 176.300 -0.218 0.000 1.131 453 R CA 1.151 57.141 56.100 -0.183 0.000 0.955 453 R CB -0.188 30.001 30.300 -0.185 0.000 0.851 453 R HN 0.161 nan 8.270 nan 0.000 0.432 454 K N 0.747 120.953 120.400 -0.323 0.000 2.059 454 K HA -0.165 4.145 4.320 -0.016 0.000 0.212 454 K C 2.005 178.514 176.600 -0.152 0.000 1.050 454 K CA 1.470 57.606 56.287 -0.253 0.000 0.927 454 K CB -0.181 32.154 32.500 -0.276 0.000 0.714 454 K HN 0.185 nan 8.250 nan 0.000 0.447 455 L N -0.662 120.472 121.223 -0.148 0.000 2.509 455 L HA 0.077 4.408 4.340 -0.016 0.000 0.222 455 L C 1.085 177.904 176.870 -0.085 0.000 1.123 455 L CA 0.371 55.150 54.840 -0.102 0.000 0.856 455 L CB -0.091 41.904 42.059 -0.106 0.000 0.985 455 L HN 0.443 nan 8.230 nan 0.000 0.456 456 G N 1.243 109.987 108.800 -0.093 0.000 2.221 456 G HA2 -0.238 3.713 3.960 -0.016 0.000 0.265 456 G HA3 -0.238 3.713 3.960 -0.016 0.000 0.265 456 G C 0.218 175.081 174.900 -0.062 0.000 1.041 456 G CA 0.392 45.451 45.100 -0.068 0.000 0.807 456 G HN 0.272 nan 8.290 nan 0.000 0.502 457 V N 0.000 119.866 119.914 -0.081 0.000 2.409 457 V HA 0.000 4.110 4.120 -0.016 0.000 0.244 457 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 457 V CB 0.000 31.765 31.823 -0.097 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556