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 1y0x_1_X DATA FIRST_RESID 199 DATA SEQUENCE SHMEELQKSI GHKPEPTDEE WELIKTVTEA HVATNAQGSH WKQKRKFLPE DATA SEQUENCE DIGXXXXXXX XXXXXVDLEA FSHFTKIITP AITRVVDFAK KLPMFCELPC DATA SEQUENCE EDQIILLKGC CMEIMSLRAA VRYDPESETL TLNGEMAVTR GQLKNGGLGV DATA SEQUENCE VSDAIFDLGM SLSSFNLDDT EVALLQAVLL MSSDRPGLAC VERIEKYQDS DATA SEQUENCE FLLAFEHYIN YRKHHVTHFW PKLLMKVTDL RMIGACHASR FLHMKVECPT DATA SEQUENCE ELFPPLFLEV FE 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 199 S HA 0.000 nan 4.470 nan 0.000 0.327 199 S C 0.000 174.619 174.600 0.031 0.000 1.055 199 S CA 0.000 58.216 58.200 0.027 0.000 1.107 199 S CB 0.000 63.212 63.200 0.021 0.000 0.593 200 H N 0.070 119.165 119.070 0.040 0.000 3.645 200 H HA 0.462 5.018 4.556 -0.000 0.000 0.200 200 H C 1.433 176.782 175.328 0.035 0.000 0.886 200 H CA 1.145 57.222 56.048 0.048 0.000 1.359 200 H CB -0.814 28.976 29.762 0.046 0.000 1.576 200 H HN 1.747 nan 8.280 nan 0.000 0.597 201 M N 1.017 120.636 119.600 0.032 0.000 2.510 201 M HA 0.230 4.709 4.480 -0.000 0.000 0.256 201 M C 1.960 178.279 176.300 0.030 0.000 1.132 201 M CA 1.777 57.092 55.300 0.026 0.000 1.105 201 M CB -0.516 32.096 32.600 0.020 0.000 1.375 201 M HN 0.878 nan 8.290 nan 0.000 0.477 202 E N 0.830 121.055 120.200 0.041 0.000 4.094 202 E HA -0.365 3.985 4.350 -0.000 0.000 0.198 202 E C 1.511 178.138 176.600 0.044 0.000 1.264 202 E CA 3.052 59.485 56.400 0.056 0.000 2.118 202 E CB -1.132 28.609 29.700 0.068 0.000 1.899 202 E HN 0.815 nan 8.360 nan 0.000 0.268 203 E N -0.730 119.493 120.200 0.038 0.000 2.110 203 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 203 E C 2.205 178.822 176.600 0.028 0.000 0.988 203 E CA 1.153 57.574 56.400 0.035 0.000 0.804 203 E CB -0.220 29.499 29.700 0.032 0.000 0.745 203 E HN 0.285 nan 8.360 nan 0.000 0.458 204 L N 1.390 122.627 121.223 0.024 0.000 1.994 204 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 204 L C 2.332 179.211 176.870 0.016 0.000 1.071 204 L CA 1.808 56.659 54.840 0.019 0.000 0.745 204 L CB -0.453 41.616 42.059 0.017 0.000 0.892 204 L HN 0.060 nan 8.230 nan 0.000 0.431 205 Q N -0.533 119.276 119.800 0.014 0.000 2.389 205 Q HA -0.241 4.099 4.340 -0.000 0.000 0.213 205 Q C 1.577 177.581 176.000 0.007 0.000 0.989 205 Q CA 1.962 57.769 55.803 0.006 0.000 0.891 205 Q CB -0.067 28.670 28.738 -0.001 0.000 0.923 205 Q HN 0.615 nan 8.270 nan 0.000 0.455 206 K N -1.000 119.411 120.400 0.018 0.000 2.372 206 K HA 0.196 4.516 4.320 -0.000 0.000 0.200 206 K C 1.239 177.855 176.600 0.025 0.000 1.022 206 K CA 0.413 56.715 56.287 0.024 0.000 1.125 206 K CB 0.543 33.064 32.500 0.035 0.000 0.855 206 K HN 0.018 nan 8.250 nan 0.000 0.524 207 S N -0.180 115.532 115.700 0.020 0.000 2.514 207 S HA 0.247 4.717 4.470 -0.000 0.000 0.223 207 S C 1.597 176.207 174.600 0.016 0.000 1.046 207 S CA 0.120 58.331 58.200 0.020 0.000 0.914 207 S CB 0.014 63.225 63.200 0.019 0.000 0.807 207 S HN 0.491 nan 8.310 nan 0.000 0.497 208 I N 1.041 121.618 120.570 0.012 0.000 3.226 208 I HA 0.168 4.338 4.170 -0.000 0.000 0.277 208 I C 1.661 177.783 176.117 0.008 0.000 1.243 208 I CA 0.710 62.015 61.300 0.009 0.000 1.459 208 I CB 0.010 38.013 38.000 0.006 0.000 1.093 208 I HN 0.420 nan 8.210 nan 0.000 0.453 209 G N -0.042 108.763 108.800 0.009 0.000 2.141 209 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 209 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 209 G C 0.238 175.138 174.900 0.000 0.000 0.984 209 G CA 0.066 45.170 45.100 0.007 0.000 0.660 209 G HN 0.680 nan 8.290 nan 0.000 0.525 210 H N -0.020 119.048 119.070 -0.004 0.000 2.547 210 H HA 0.830 5.386 4.556 -0.000 0.000 0.362 210 H C 0.251 175.566 175.328 -0.023 0.000 1.181 210 H CA 0.414 56.454 56.048 -0.014 0.000 1.376 210 H CB 0.713 30.465 29.762 -0.017 0.000 1.488 210 H HN 0.173 nan 8.280 nan 0.000 0.583 211 K N 3.186 123.565 120.400 -0.036 0.000 2.530 211 K HA 0.277 4.597 4.320 -0.000 0.000 0.230 211 K C -2.886 173.657 176.600 -0.094 0.000 1.002 211 K CA -2.332 53.925 56.287 -0.049 0.000 1.014 211 K CB 1.160 33.642 32.500 -0.030 0.000 1.286 211 K HN 0.560 nan 8.250 nan 0.000 0.480 212 P HA 0.056 nan 4.420 nan 0.000 0.267 212 P C -0.132 176.894 177.300 -0.457 0.000 1.209 212 P CA 0.140 63.040 63.100 -0.333 0.000 0.763 212 P CB 0.828 32.215 31.700 -0.521 0.000 0.816 213 E N 4.463 124.510 120.200 -0.255 0.000 2.322 213 E HA 0.271 4.621 4.350 -0.000 0.000 0.257 213 E C -2.216 174.285 176.600 -0.165 0.000 1.155 213 E CA -2.103 54.231 56.400 -0.111 0.000 0.936 213 E CB -0.398 29.367 29.700 0.109 0.000 1.130 213 E HN 0.333 nan 8.360 nan 0.000 0.465 214 P HA -0.040 nan 4.420 nan 0.000 0.266 214 P C -0.192 177.126 177.300 0.030 0.000 1.215 214 P CA 0.160 63.135 63.100 -0.209 0.000 0.763 214 P CB 0.184 31.143 31.700 -1.235 0.000 0.806 215 T N -0.263 114.350 114.554 0.098 0.000 2.680 215 T HA 0.016 4.366 4.350 -0.000 0.000 0.314 215 T C 0.950 175.763 174.700 0.189 0.000 1.045 215 T CA 0.024 62.205 62.100 0.135 0.000 1.025 215 T CB 0.406 69.333 68.868 0.099 0.000 1.000 215 T HN 0.232 nan 8.240 nan 0.000 0.535 216 D N 0.775 121.287 120.400 0.187 0.000 2.149 216 D HA 0.026 4.666 4.640 -0.000 0.000 0.201 216 D C 2.649 179.053 176.300 0.174 0.000 0.972 216 D CA 1.656 55.788 54.000 0.220 0.000 0.835 216 D CB -0.689 40.183 40.800 0.119 0.000 0.966 216 D HN 0.903 nan 8.370 nan 0.000 0.476 217 E N 1.328 121.584 120.200 0.093 0.000 2.077 217 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 217 E C 1.872 178.485 176.600 0.021 0.000 0.989 217 E CA 1.444 57.870 56.400 0.043 0.000 0.800 217 E CB -0.855 28.851 29.700 0.011 0.000 0.746 217 E HN 0.471 nan 8.360 nan 0.000 0.452 218 E N -1.306 118.889 120.200 -0.007 0.000 2.150 218 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 218 E C 1.946 178.464 176.600 -0.136 0.000 0.985 218 E CA 0.947 57.278 56.400 -0.115 0.000 0.814 218 E CB -0.211 29.390 29.700 -0.165 0.000 0.752 218 E HN 0.787 nan 8.360 nan 0.000 0.466 219 W N 1.415 122.714 121.300 -0.003 0.000 2.436 219 W HA -0.049 4.611 4.660 -0.000 0.000 0.284 219 W C 2.254 178.761 176.519 -0.020 0.000 1.225 219 W CA 0.400 57.736 57.345 -0.015 0.000 1.271 219 W CB 0.147 29.590 29.460 -0.027 0.000 1.114 219 W HN 0.090 nan 8.180 nan 0.000 0.559 220 E N 0.334 120.662 120.200 0.214 0.000 2.031 220 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 220 E C 2.105 178.736 176.600 0.052 0.000 0.994 220 E CA 1.471 57.936 56.400 0.108 0.000 0.800 220 E CB -0.423 29.316 29.700 0.064 0.000 0.752 220 E HN 0.115 nan 8.360 nan 0.000 0.447 221 L N 1.078 122.300 121.223 -0.001 0.000 2.079 221 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 221 L C 2.087 178.964 176.870 0.011 0.000 1.081 221 L CA 1.472 56.289 54.840 -0.037 0.000 0.752 221 L CB -0.263 41.717 42.059 -0.131 0.000 0.896 221 L HN 0.193 nan 8.230 nan 0.000 0.433 222 I N -0.583 119.980 120.570 -0.011 0.000 2.286 222 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 222 I C 2.807 178.941 176.117 0.029 0.000 1.104 222 I CA 1.397 62.673 61.300 -0.040 0.000 1.397 222 I CB -0.606 37.294 38.000 -0.166 0.000 1.072 222 I HN 0.285 nan 8.210 nan 0.000 0.417 223 K N 0.431 120.889 120.400 0.097 0.000 2.026 223 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 223 K C 2.034 178.671 176.600 0.062 0.000 1.048 223 K CA 2.176 58.522 56.287 0.098 0.000 0.929 223 K CB -1.728 30.841 32.500 0.114 0.000 0.713 223 K HN 0.309 nan 8.250 nan 0.000 0.439 224 T N 0.857 115.441 114.554 0.050 0.000 2.635 224 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 224 T C 2.143 176.869 174.700 0.043 0.000 1.040 224 T CA 1.866 63.986 62.100 0.034 0.000 1.156 224 T CB -0.415 68.466 68.868 0.020 0.000 0.863 224 T HN 0.228 nan 8.240 nan 0.000 0.430 225 V N 1.456 121.414 119.914 0.073 0.000 2.295 225 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 225 V C 2.798 178.967 176.094 0.125 0.000 1.049 225 V CA 2.089 64.449 62.300 0.100 0.000 1.024 225 V CB -1.380 30.515 31.823 0.120 0.000 0.648 225 V HN 0.528 nan 8.190 nan 0.000 0.447 226 T N 0.111 114.706 114.554 0.069 0.000 2.665 226 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 226 T C 2.174 176.942 174.700 0.113 0.000 1.035 226 T CA 2.310 64.461 62.100 0.085 0.000 1.151 226 T CB -0.423 68.473 68.868 0.048 0.000 0.862 226 T HN 0.791 nan 8.240 nan 0.000 0.438 227 E N 1.057 121.306 120.200 0.082 0.000 2.072 227 E HA 0.190 4.540 4.350 -0.000 0.000 0.190 227 E C 2.411 179.056 176.600 0.074 0.000 0.982 227 E CA 1.328 57.765 56.400 0.061 0.000 0.803 227 E CB -1.162 28.564 29.700 0.043 0.000 0.755 227 E HN 0.603 nan 8.360 nan 0.000 0.453 228 A N 0.579 123.453 122.820 0.089 0.000 1.927 228 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 228 A C 2.295 180.053 177.584 0.289 0.000 1.185 228 A CA 2.483 54.586 52.037 0.110 0.000 0.639 228 A CB -0.772 18.200 19.000 -0.047 0.000 0.820 228 A HN 0.766 nan 8.150 nan 0.000 0.451 229 H N -0.773 118.432 119.070 0.224 0.000 2.343 229 H HA 0.030 4.586 4.556 -0.000 0.000 0.303 229 H C 1.813 177.162 175.328 0.035 0.000 1.068 229 H CA 1.721 57.844 56.048 0.126 0.000 1.359 229 H CB -0.482 29.261 29.762 -0.032 0.000 1.402 229 H HN 0.082 nan 8.280 nan 0.000 0.515 230 V N 1.153 120.980 119.914 -0.146 0.000 2.407 230 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 230 V C 2.770 178.782 176.094 -0.138 0.000 1.055 230 V CA 1.636 63.793 62.300 -0.238 0.000 1.049 230 V CB -1.346 30.426 31.823 -0.084 0.000 0.662 230 V HN 0.697 nan 8.190 nan 0.000 0.455 231 A N 0.464 123.256 122.820 -0.046 0.000 1.948 231 A HA -0.220 4.099 4.320 -0.000 0.000 0.220 231 A C 2.167 179.738 177.584 -0.021 0.000 1.177 231 A CA 2.484 54.513 52.037 -0.014 0.000 0.636 231 A CB -0.650 18.360 19.000 0.017 0.000 0.815 231 A HN 0.653 nan 8.150 nan 0.000 0.449 232 T N -3.823 110.718 114.554 -0.022 0.000 3.182 232 T HA 0.229 4.579 4.350 -0.000 0.000 0.277 232 T C 0.124 174.793 174.700 -0.052 0.000 1.013 232 T CA -0.030 62.070 62.100 -0.001 0.000 0.900 232 T CB -0.370 68.542 68.868 0.074 0.000 1.098 232 T HN 0.214 nan 8.240 nan 0.000 0.543 233 N N 2.588 121.203 118.700 -0.142 0.000 2.918 233 N HA 0.510 5.250 4.740 -0.000 0.000 0.247 233 N C 0.194 175.615 175.510 -0.148 0.000 1.117 233 N CA -0.350 52.589 53.050 -0.186 0.000 1.005 233 N CB 0.147 38.380 38.487 -0.423 0.000 1.297 233 N HN 0.533 nan 8.380 nan 0.000 0.513 234 A N 2.914 125.672 122.820 -0.103 0.000 2.517 234 A HA -0.136 4.184 4.320 -0.000 0.000 0.286 234 A C 0.615 178.128 177.584 -0.119 0.000 0.908 234 A CA 0.645 52.630 52.037 -0.087 0.000 1.089 234 A CB -0.206 18.750 19.000 -0.072 0.000 0.754 234 A HN 0.771 nan 8.150 nan 0.000 0.410 235 Q N 0.411 120.134 119.800 -0.129 0.000 2.475 235 Q HA -0.282 4.058 4.340 -0.000 0.000 0.280 235 Q C 1.146 176.704 176.000 -0.737 0.000 1.234 235 Q CA 1.746 57.359 55.803 -0.317 0.000 0.873 235 Q CB -2.612 26.049 28.738 -0.127 0.000 1.256 235 Q HN 2.291 nan 8.270 nan 0.000 0.475 236 G N 1.807 110.308 108.800 -0.498 0.000 3.318 236 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.519 236 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.519 236 G C 1.018 175.822 174.900 -0.160 0.000 0.920 236 G CA 2.436 47.352 45.100 -0.306 0.000 0.758 236 G HN 1.074 nan 8.290 nan 0.000 1.160 237 S N 0.083 115.788 115.700 0.009 0.000 2.593 237 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 237 S C 1.494 176.176 174.600 0.137 0.000 0.966 237 S CA 1.112 59.424 58.200 0.187 0.000 0.914 237 S CB -0.239 63.073 63.200 0.186 0.000 0.776 237 S HN 0.836 nan 8.310 nan 0.000 0.523 238 H N 0.497 119.598 119.070 0.053 0.000 2.526 238 H HA 0.158 4.714 4.556 -0.000 0.000 0.274 238 H C 1.645 176.936 175.328 -0.060 0.000 0.999 238 H CA -0.122 55.909 56.048 -0.030 0.000 1.157 238 H CB -1.037 28.724 29.762 -0.002 0.000 1.407 238 H HN 0.785 nan 8.280 nan 0.000 0.568 239 W N 2.120 123.370 121.300 -0.084 0.000 2.467 239 W HA 0.080 4.740 4.660 -0.000 0.000 0.275 239 W C 1.014 177.492 176.519 -0.069 0.000 1.239 239 W CA -0.019 57.267 57.345 -0.098 0.000 1.266 239 W CB -0.397 28.983 29.460 -0.133 0.000 1.112 239 W HN -0.044 nan 8.180 nan 0.000 0.576 240 K N 1.010 120.816 120.400 -0.990 0.000 2.211 240 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 240 K C 2.274 178.671 176.600 -0.339 0.000 1.050 240 K CA 1.741 57.496 56.287 -0.886 0.000 0.945 240 K CB -0.053 31.840 32.500 -1.011 0.000 0.732 240 K HN 0.390 nan 8.250 nan 0.000 0.451 241 Q N -0.446 119.222 119.800 -0.220 0.000 2.378 241 Q HA 0.036 4.376 4.340 -0.000 0.000 0.216 241 Q C 1.341 177.316 176.000 -0.041 0.000 0.892 241 Q CA 0.389 56.138 55.803 -0.089 0.000 0.931 241 Q CB 0.146 28.846 28.738 -0.063 0.000 1.086 241 Q HN -0.109 nan 8.270 nan 0.000 0.528 242 K N 2.081 122.461 120.400 -0.033 0.000 2.551 242 K HA 0.038 4.358 4.320 -0.000 0.000 0.192 242 K C 0.239 176.836 176.600 -0.005 0.000 1.027 242 K CA 0.027 56.319 56.287 0.009 0.000 1.059 242 K CB 0.202 32.731 32.500 0.050 0.000 0.831 242 K HN 0.368 nan 8.250 nan 0.000 0.508 243 R N 0.395 120.864 120.500 -0.052 0.000 2.338 243 R HA 0.254 4.594 4.340 -0.000 0.000 0.317 243 R C -0.637 175.566 176.300 -0.162 0.000 0.968 243 R CA -0.606 55.427 56.100 -0.111 0.000 0.849 243 R CB 1.184 31.387 30.300 -0.161 0.000 1.128 243 R HN -0.264 nan 8.270 nan 0.000 0.448 244 K N 4.899 125.242 120.400 -0.094 0.000 2.267 244 K HA 0.137 4.457 4.320 -0.000 0.000 0.282 244 K C -0.932 175.641 176.600 -0.046 0.000 1.078 244 K CA -0.543 55.736 56.287 -0.014 0.000 0.903 244 K CB 0.377 32.894 32.500 0.029 0.000 1.111 244 K HN 0.449 nan 8.250 nan 0.000 0.475 245 F N 3.951 123.919 119.950 0.030 0.000 2.608 245 F HA -0.026 4.501 4.527 -0.000 0.000 0.380 245 F C 0.779 176.584 175.800 0.009 0.000 1.083 245 F CA -0.231 57.788 58.000 0.033 0.000 1.266 245 F CB 0.129 39.147 39.000 0.029 0.000 1.076 245 F HN 0.405 nan 8.300 nan 0.000 0.574 246 L N 6.690 128.015 121.223 0.169 0.000 2.380 246 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 246 L C -2.196 174.713 176.870 0.065 0.000 1.138 246 L CA -1.735 53.134 54.840 0.049 0.000 0.832 246 L CB 0.233 42.293 42.059 0.002 0.000 1.124 246 L HN 0.302 nan 8.230 nan 0.000 0.454 247 P HA -0.030 nan 4.420 nan 0.000 0.263 247 P C 0.276 177.582 177.300 0.011 0.000 1.195 247 P CA 0.044 63.149 63.100 0.008 0.000 0.762 247 P CB 0.469 32.158 31.700 -0.019 0.000 0.799 248 E N 3.972 124.185 120.200 0.022 0.000 2.279 248 E HA -0.306 4.044 4.350 -0.000 0.000 0.205 248 E C 0.588 177.195 176.600 0.011 0.000 1.028 248 E CA 2.581 58.993 56.400 0.020 0.000 0.830 248 E CB -0.334 29.371 29.700 0.008 0.000 0.736 248 E HN 0.673 nan 8.360 nan 0.000 0.478 249 D N -0.402 119.999 120.400 0.002 0.000 2.249 249 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 249 D C 1.061 177.362 176.300 0.000 0.000 0.962 249 D CA 0.189 54.190 54.000 0.002 0.000 0.860 249 D CB -0.186 40.614 40.800 0.001 0.000 0.955 249 D HN 0.195 nan 8.370 nan 0.000 0.505 250 I N 1.313 121.873 120.570 -0.016 0.000 2.496 250 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 250 I C 1.299 177.416 176.117 -0.000 0.000 1.080 250 I CA 0.293 61.578 61.300 -0.026 0.000 1.404 250 I CB 0.479 38.421 38.000 -0.096 0.000 1.403 250 I HN 0.377 nan 8.210 nan 0.000 0.539 265 D N 3.981 124.409 120.400 0.047 0.000 2.349 265 D HA 0.091 4.731 4.640 -0.000 0.000 0.266 265 D C 0.829 177.181 176.300 0.087 0.000 1.293 265 D CA 0.189 54.224 54.000 0.058 0.000 0.926 265 D CB 1.477 42.315 40.800 0.064 0.000 1.090 265 D HN 0.620 nan 8.370 nan 0.000 0.502 266 L N 4.010 125.274 121.223 0.068 0.000 2.418 266 L HA -0.029 4.311 4.340 -0.000 0.000 0.218 266 L C 2.238 179.182 176.870 0.124 0.000 1.125 266 L CA 0.466 55.368 54.840 0.103 0.000 0.835 266 L CB -0.029 42.061 42.059 0.051 0.000 0.953 266 L HN 0.522 nan 8.230 nan 0.000 0.454 267 E N 0.334 120.580 120.200 0.077 0.000 2.046 267 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 267 E C 2.004 178.655 176.600 0.084 0.000 0.982 267 E CA 1.103 57.542 56.400 0.065 0.000 0.800 267 E CB -0.153 29.596 29.700 0.082 0.000 0.756 267 E HN 0.456 nan 8.360 nan 0.000 0.449 268 A N 1.332 124.175 122.820 0.039 0.000 1.873 268 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 268 A C 2.114 179.462 177.584 -0.392 0.000 1.193 268 A CA 1.731 53.658 52.037 -0.184 0.000 0.629 268 A CB -1.268 17.696 19.000 -0.060 0.000 0.826 268 A HN 0.537 nan 8.150 nan 0.000 0.447 269 F N 1.502 121.357 119.950 -0.158 0.000 2.161 269 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 269 F C 2.755 178.488 175.800 -0.112 0.000 1.089 269 F CA 2.090 60.072 58.000 -0.030 0.000 1.282 269 F CB -0.283 38.741 39.000 0.040 0.000 1.010 269 F HN 0.315 nan 8.300 nan 0.000 0.485 270 S N -0.881 114.731 115.700 -0.146 0.000 2.371 270 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 270 S C 1.855 176.216 174.600 -0.400 0.000 1.029 270 S CA 1.411 59.458 58.200 -0.255 0.000 0.978 270 S CB -0.995 62.105 63.200 -0.167 0.000 0.833 270 S HN 0.616 nan 8.310 nan 0.000 0.466 271 H N 0.427 119.319 119.070 -0.296 0.000 2.353 271 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 271 H C 1.680 176.877 175.328 -0.219 0.000 1.103 271 H CA 2.510 58.381 56.048 -0.294 0.000 1.293 271 H CB -0.483 29.055 29.762 -0.373 0.000 1.372 271 H HN 0.550 nan 8.280 nan 0.000 0.501 272 F N -0.273 119.601 119.950 -0.128 0.000 2.293 272 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 272 F C 2.556 178.139 175.800 -0.361 0.000 1.089 272 F CA 0.865 58.740 58.000 -0.208 0.000 1.377 272 F CB -0.141 38.732 39.000 -0.213 0.000 1.051 272 F HN 0.241 nan 8.300 nan 0.000 0.511 273 T N -1.845 112.506 114.554 -0.340 0.000 3.023 273 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 273 T C 2.017 176.566 174.700 -0.252 0.000 1.093 273 T CA 1.044 62.871 62.100 -0.454 0.000 1.129 273 T CB -0.467 68.009 68.868 -0.653 0.000 0.899 273 T HN 0.266 nan 8.240 nan 0.000 0.491 274 K N 2.594 122.884 120.400 -0.183 0.000 2.026 274 K HA 0.163 4.483 4.320 -0.000 0.000 0.208 274 K C 2.243 178.796 176.600 -0.077 0.000 1.048 274 K CA 1.626 57.847 56.287 -0.110 0.000 0.929 274 K CB -1.243 31.197 32.500 -0.100 0.000 0.713 274 K HN 0.879 nan 8.250 nan 0.000 0.439 275 I N -3.279 117.253 120.570 -0.063 0.000 3.793 275 I HA 0.283 4.453 4.170 -0.000 0.000 0.315 275 I C 1.979 178.051 176.117 -0.075 0.000 1.275 275 I CA 0.202 61.475 61.300 -0.044 0.000 1.214 275 I CB 0.141 38.137 38.000 -0.006 0.000 1.018 275 I HN 0.157 nan 8.210 nan 0.000 0.439 276 I N 1.658 122.147 120.570 -0.134 0.000 2.617 276 I HA -0.182 3.987 4.170 -0.000 0.000 0.256 276 I C 2.126 178.184 176.117 -0.098 0.000 1.167 276 I CA 1.207 62.405 61.300 -0.170 0.000 1.469 276 I CB 0.054 37.836 38.000 -0.364 0.000 1.098 276 I HN 0.281 nan 8.210 nan 0.000 0.436 277 T N 2.131 116.646 114.554 -0.064 0.000 2.821 277 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 277 T C -0.749 173.944 174.700 -0.012 0.000 1.046 277 T CA 1.204 63.297 62.100 -0.011 0.000 1.139 277 T CB -1.204 67.671 68.868 0.011 0.000 0.871 277 T HN 0.358 nan 8.240 nan 0.000 0.454 278 P HA 0.081 nan 4.420 nan 0.000 0.217 278 P C 1.558 178.843 177.300 -0.026 0.000 1.151 278 P CA 1.116 64.206 63.100 -0.018 0.000 0.828 278 P CB -0.226 31.463 31.700 -0.018 0.000 0.788 279 A N 0.851 123.646 122.820 -0.042 0.000 1.892 279 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 279 A C 2.231 179.791 177.584 -0.039 0.000 1.188 279 A CA 1.963 53.968 52.037 -0.054 0.000 0.631 279 A CB -1.546 17.407 19.000 -0.077 0.000 0.822 279 A HN 0.053 nan 8.150 nan 0.000 0.447 280 I N 0.671 121.227 120.570 -0.023 0.000 2.226 280 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 280 I C 2.753 178.861 176.117 -0.014 0.000 1.100 280 I CA 2.249 63.542 61.300 -0.011 0.000 1.374 280 I CB -2.163 35.842 38.000 0.008 0.000 1.057 280 I HN 0.582 nan 8.210 nan 0.000 0.413 281 T N -1.264 113.285 114.554 -0.007 0.000 2.985 281 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 281 T C 2.022 176.723 174.700 0.001 0.000 1.076 281 T CA 0.538 62.639 62.100 0.001 0.000 1.135 281 T CB -0.312 68.560 68.868 0.007 0.000 0.890 281 T HN 0.238 nan 8.240 nan 0.000 0.480 282 R N 0.596 121.093 120.500 -0.005 0.000 2.189 282 R HA 0.078 4.418 4.340 -0.000 0.000 0.223 282 R C 2.353 178.667 176.300 0.023 0.000 1.092 282 R CA 0.880 56.982 56.100 0.004 0.000 0.989 282 R CB -0.478 29.814 30.300 -0.013 0.000 0.876 282 R HN 0.332 nan 8.270 nan 0.000 0.457 283 V N -0.133 119.783 119.914 0.003 0.000 2.379 283 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 283 V C 2.199 178.299 176.094 0.011 0.000 1.044 283 V CA 1.347 63.656 62.300 0.015 0.000 1.036 283 V CB -0.252 31.550 31.823 -0.035 0.000 0.664 283 V HN 0.084 nan 8.190 nan 0.000 0.453 284 V N 0.455 120.360 119.914 -0.014 0.000 2.469 284 V HA -0.266 3.853 4.120 -0.000 0.000 0.251 284 V C 2.240 178.318 176.094 -0.026 0.000 1.064 284 V CA 2.128 64.413 62.300 -0.025 0.000 1.066 284 V CB -0.745 31.085 31.823 0.013 0.000 0.667 284 V HN 0.551 nan 8.190 nan 0.000 0.461 285 D N -0.498 119.906 120.400 0.006 0.000 2.183 285 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 285 D C 1.874 178.167 176.300 -0.011 0.000 0.969 285 D CA 1.088 55.093 54.000 0.007 0.000 0.842 285 D CB -0.222 40.592 40.800 0.023 0.000 0.957 285 D HN 0.529 nan 8.370 nan 0.000 0.484 286 F N 1.687 121.575 119.950 -0.103 0.000 2.171 286 F HA -0.098 4.428 4.527 -0.000 0.000 0.300 286 F C 2.076 177.762 175.800 -0.190 0.000 1.090 286 F CA 1.452 59.380 58.000 -0.119 0.000 1.293 286 F CB -0.024 38.908 39.000 -0.112 0.000 1.013 286 F HN -0.079 nan 8.300 nan 0.000 0.486 287 A N 0.433 122.939 122.820 -0.523 0.000 1.897 287 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 287 A C 2.224 179.502 177.584 -0.510 0.000 1.181 287 A CA 1.438 52.946 52.037 -0.882 0.000 0.620 287 A CB -0.686 17.550 19.000 -1.272 0.000 0.821 287 A HN 0.422 nan 8.150 nan 0.000 0.443 288 K N 0.111 120.415 120.400 -0.160 0.000 2.089 288 K HA -0.170 4.149 4.320 -0.000 0.000 0.210 288 K C 1.501 178.103 176.600 0.004 0.000 1.048 288 K CA 1.834 58.169 56.287 0.080 0.000 0.926 288 K CB -0.162 32.367 32.500 0.047 0.000 0.714 288 K HN 0.399 nan 8.250 nan 0.000 0.448 289 K N 0.658 120.990 120.400 -0.113 0.000 2.551 289 K HA 0.038 4.358 4.320 -0.000 0.000 0.192 289 K C -0.223 176.283 176.600 -0.157 0.000 1.027 289 K CA 0.270 56.486 56.287 -0.119 0.000 1.059 289 K CB 0.014 32.445 32.500 -0.115 0.000 0.831 289 K HN 0.119 nan 8.250 nan 0.000 0.508 290 L N 1.075 122.188 121.223 -0.184 0.000 2.280 290 L HA 0.223 4.563 4.340 -0.000 0.000 0.287 290 L C -1.941 174.924 176.870 -0.008 0.000 1.023 290 L CA -2.151 52.624 54.840 -0.109 0.000 0.819 290 L CB 1.237 43.197 42.059 -0.167 0.000 1.212 290 L HN -0.234 nan 8.230 nan 0.000 0.420 291 P HA -0.135 nan 4.420 nan 0.000 0.216 291 P C 1.698 178.941 177.300 -0.095 0.000 1.150 291 P CA 1.496 64.563 63.100 -0.055 0.000 0.837 291 P CB 0.216 31.868 31.700 -0.081 0.000 0.786 292 M N -2.945 116.534 119.600 -0.202 0.000 2.202 292 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 292 M C 1.911 178.183 176.300 -0.046 0.000 1.063 292 M CA 1.574 56.602 55.300 -0.453 0.000 1.097 292 M CB -0.734 31.340 32.600 -0.876 0.000 1.382 292 M HN -0.089 nan 8.290 nan 0.000 0.413 293 F N 0.213 120.114 119.950 -0.082 0.000 2.206 293 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 293 F C 2.222 178.022 175.800 -0.000 0.000 1.090 293 F CA 1.097 59.093 58.000 -0.006 0.000 1.323 293 F CB -0.378 38.590 39.000 -0.053 0.000 1.028 293 F HN 0.092 nan 8.300 nan 0.000 0.492 294 C N 0.426 119.731 119.300 0.009 0.000 2.419 294 C HA -0.117 4.343 4.460 -0.000 0.000 0.281 294 C C 2.377 177.316 174.990 -0.085 0.000 1.336 294 C CA 0.647 59.620 59.018 -0.076 0.000 1.770 294 C CB -1.109 26.624 27.740 -0.011 0.000 1.929 294 C HN 0.390 nan 8.230 nan 0.000 0.509 295 E N 0.575 120.756 120.200 -0.032 0.000 2.512 295 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 295 E C 0.285 176.901 176.600 0.027 0.000 1.083 295 E CA 0.349 56.762 56.400 0.021 0.000 0.873 295 E CB 0.017 29.776 29.700 0.100 0.000 0.897 295 E HN 0.650 nan 8.360 nan 0.000 0.514 296 L N 1.463 122.653 121.223 -0.055 0.000 2.334 296 L HA 0.355 4.695 4.340 -0.000 0.000 0.270 296 L C -2.076 174.718 176.870 -0.126 0.000 1.018 296 L CA -2.208 52.590 54.840 -0.070 0.000 0.811 296 L CB 1.425 43.430 42.059 -0.090 0.000 1.271 296 L HN -0.160 nan 8.230 nan 0.000 0.443 297 P HA -0.039 nan 4.420 nan 0.000 0.270 297 P C 0.470 177.704 177.300 -0.110 0.000 1.223 297 P CA -0.327 62.723 63.100 -0.084 0.000 0.785 297 P CB 0.939 32.606 31.700 -0.054 0.000 0.923 298 C N 2.235 121.482 119.300 -0.089 0.000 2.453 298 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 298 C C 2.347 177.298 174.990 -0.067 0.000 1.262 298 C CA 1.206 60.171 59.018 -0.089 0.000 1.718 298 C CB -1.793 25.911 27.740 -0.060 0.000 2.031 298 C HN 0.568 nan 8.230 nan 0.000 0.480 299 E N 1.425 121.598 120.200 -0.046 0.000 2.085 299 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 299 E C 1.756 178.341 176.600 -0.025 0.000 0.994 299 E CA 2.039 58.422 56.400 -0.028 0.000 0.801 299 E CB -0.400 29.286 29.700 -0.022 0.000 0.743 299 E HN 0.656 nan 8.360 nan 0.000 0.453 300 D N 0.324 120.701 120.400 -0.038 0.000 2.084 300 D HA -0.133 4.506 4.640 -0.000 0.000 0.194 300 D C 1.938 178.231 176.300 -0.012 0.000 0.990 300 D CA 0.988 54.974 54.000 -0.023 0.000 0.826 300 D CB -0.279 40.503 40.800 -0.030 0.000 0.971 300 D HN 0.217 nan 8.370 nan 0.000 0.453 301 Q N -0.073 119.664 119.800 -0.105 0.000 2.133 301 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 301 Q C 2.300 178.368 176.000 0.112 0.000 0.991 301 Q CA 0.959 56.683 55.803 -0.133 0.000 0.867 301 Q CB -0.037 28.447 28.738 -0.424 0.000 0.911 301 Q HN 0.385 nan 8.270 nan 0.000 0.417 302 I N 0.174 120.769 120.570 0.041 0.000 2.286 302 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 302 I C 2.293 178.437 176.117 0.044 0.000 1.104 302 I CA 1.000 62.330 61.300 0.051 0.000 1.397 302 I CB -0.582 37.425 38.000 0.012 0.000 1.072 302 I HN 0.254 nan 8.210 nan 0.000 0.417 303 I N 0.709 121.300 120.570 0.035 0.000 2.127 303 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 303 I C 2.578 178.727 176.117 0.053 0.000 1.075 303 I CA 1.496 62.815 61.300 0.031 0.000 1.334 303 I CB -0.306 37.708 38.000 0.023 0.000 1.040 303 I HN 0.177 nan 8.210 nan 0.000 0.405 304 L N 0.150 121.433 121.223 0.100 0.000 2.079 304 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 304 L C 2.347 179.274 176.870 0.094 0.000 1.081 304 L CA 1.798 56.715 54.840 0.128 0.000 0.752 304 L CB -0.773 41.431 42.059 0.242 0.000 0.896 304 L HN 0.204 nan 8.230 nan 0.000 0.433 305 L N -1.286 120.002 121.223 0.108 0.000 2.027 305 L HA -0.227 4.113 4.340 -0.000 0.000 0.206 305 L C 2.520 179.366 176.870 -0.040 0.000 1.074 305 L CA 1.201 56.059 54.840 0.030 0.000 0.745 305 L CB -0.370 41.725 42.059 0.060 0.000 0.898 305 L HN 0.192 nan 8.230 nan 0.000 0.433 306 K N -0.165 120.203 120.400 -0.053 0.000 2.063 306 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 306 K C 2.077 178.636 176.600 -0.069 0.000 1.048 306 K CA 1.307 57.517 56.287 -0.128 0.000 0.928 306 K CB -0.523 31.915 32.500 -0.105 0.000 0.713 306 K HN 0.403 nan 8.250 nan 0.000 0.442 307 G N 1.046 109.839 108.800 -0.011 0.000 2.440 307 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.218 307 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.218 307 G C 1.720 176.633 174.900 0.022 0.000 1.154 307 G CA 1.326 46.437 45.100 0.018 0.000 0.767 307 G HN 0.571 nan 8.290 nan 0.000 0.552 308 C N -1.803 117.497 119.300 0.000 0.000 2.926 308 C HA 0.365 4.825 4.460 -0.000 0.000 0.272 308 C C 2.609 177.584 174.990 -0.024 0.000 1.249 308 C CA -0.300 58.709 59.018 -0.016 0.000 1.691 308 C CB -1.245 26.475 27.740 -0.034 0.000 1.983 308 C HN 0.453 nan 8.230 nan 0.000 0.615 309 C N 1.585 120.872 119.300 -0.022 0.000 2.388 309 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 309 C C 2.792 177.807 174.990 0.041 0.000 1.210 309 C CA 2.256 61.260 59.018 -0.023 0.000 1.743 309 C CB -1.152 26.523 27.740 -0.108 0.000 2.047 309 C HN 0.662 nan 8.230 nan 0.000 0.458 310 M N 1.220 120.915 119.600 0.157 0.000 2.213 310 M HA -0.072 4.407 4.480 -0.000 0.000 0.263 310 M C 1.902 178.165 176.300 -0.061 0.000 1.062 310 M CA 1.693 57.017 55.300 0.039 0.000 1.105 310 M CB -1.066 31.543 32.600 0.014 0.000 1.385 310 M HN 0.517 nan 8.290 nan 0.000 0.417 311 E N -0.309 119.868 120.200 -0.037 0.000 2.058 311 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 311 E C 2.058 178.580 176.600 -0.130 0.000 0.997 311 E CA 1.817 58.168 56.400 -0.081 0.000 0.801 311 E CB -0.362 29.299 29.700 -0.064 0.000 0.746 311 E HN 0.549 nan 8.360 nan 0.000 0.450 312 I N 0.603 121.090 120.570 -0.137 0.000 2.233 312 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 312 I C 2.502 178.501 176.117 -0.197 0.000 1.093 312 I CA 0.982 62.163 61.300 -0.198 0.000 1.380 312 I CB -0.178 37.691 38.000 -0.218 0.000 1.067 312 I HN 0.141 nan 8.210 nan 0.000 0.413 313 M N -0.238 119.269 119.600 -0.154 0.000 2.159 313 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 313 M C 2.434 178.622 176.300 -0.187 0.000 1.063 313 M CA 1.543 56.748 55.300 -0.159 0.000 1.110 313 M CB -0.451 32.072 32.600 -0.128 0.000 1.374 313 M HN 0.131 nan 8.290 nan 0.000 0.411 314 S N 0.843 116.433 115.700 -0.185 0.000 2.387 314 S HA -0.070 4.400 4.470 -0.000 0.000 0.226 314 S C 1.732 176.209 174.600 -0.206 0.000 1.026 314 S CA 0.814 58.898 58.200 -0.194 0.000 0.972 314 S CB -0.243 62.854 63.200 -0.173 0.000 0.814 314 S HN 0.320 nan 8.310 nan 0.000 0.477 315 L N 2.263 123.362 121.223 -0.208 0.000 2.017 315 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 315 L C 2.154 178.882 176.870 -0.237 0.000 1.073 315 L CA 1.738 56.443 54.840 -0.225 0.000 0.745 315 L CB -0.498 41.416 42.059 -0.241 0.000 0.894 315 L HN 0.107 nan 8.230 nan 0.000 0.432 316 R N -0.551 119.806 120.500 -0.238 0.000 2.105 316 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 316 R C 2.239 178.375 176.300 -0.273 0.000 1.135 316 R CA 1.304 57.263 56.100 -0.235 0.000 0.967 316 R CB -0.650 29.529 30.300 -0.203 0.000 0.861 316 R HN 0.550 nan 8.270 nan 0.000 0.442 317 A N 0.997 123.660 122.820 -0.261 0.000 1.898 317 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 317 A C 2.317 179.718 177.584 -0.305 0.000 1.181 317 A CA 1.498 53.363 52.037 -0.285 0.000 0.620 317 A CB -0.516 18.329 19.000 -0.259 0.000 0.819 317 A HN 0.381 nan 8.150 nan 0.000 0.442 318 A N -0.010 122.646 122.820 -0.274 0.000 1.968 318 A HA 0.068 4.387 4.320 -0.000 0.000 0.217 318 A C 2.165 179.624 177.584 -0.209 0.000 1.169 318 A CA 1.656 53.534 52.037 -0.265 0.000 0.638 318 A CB -1.060 17.792 19.000 -0.247 0.000 0.812 318 A HN 1.105 nan 8.150 nan 0.000 0.446 319 V N -2.757 117.025 119.914 -0.220 0.000 2.913 319 V HA -0.015 4.105 4.120 -0.000 0.000 0.260 319 V C 1.382 177.326 176.094 -0.251 0.000 1.098 319 V CA 1.288 63.482 62.300 -0.176 0.000 1.121 319 V CB -0.868 30.859 31.823 -0.159 0.000 0.714 319 V HN 0.466 nan 8.190 nan 0.000 0.487 320 R N -0.223 120.012 120.500 -0.441 0.000 2.721 320 R HA 0.235 4.575 4.340 -0.000 0.000 0.296 320 R C -0.200 175.905 176.300 -0.325 0.000 1.174 320 R CA -0.420 55.212 56.100 -0.779 0.000 1.129 320 R CB -0.245 29.367 30.300 -1.147 0.000 1.316 320 R HN 0.630 nan 8.270 nan 0.000 0.571 321 Y N 1.812 121.961 120.300 -0.251 0.000 2.442 321 Y HA 0.011 4.561 4.550 -0.000 0.000 0.330 321 Y C -0.218 175.726 175.900 0.074 0.000 1.129 321 Y CA -0.647 57.373 58.100 -0.134 0.000 1.365 321 Y CB 0.538 38.906 38.460 -0.153 0.000 1.233 321 Y HN 0.009 nan 8.280 nan 0.000 0.529 322 D N 7.950 127.990 120.400 -0.600 0.000 2.425 322 D HA 0.355 4.995 4.640 -0.000 0.000 0.240 322 D C -2.322 173.566 176.300 -0.687 0.000 1.080 322 D CA -2.639 51.131 54.000 -0.382 0.000 0.836 322 D CB 2.070 42.851 40.800 -0.031 0.000 1.125 322 D HN 0.280 nan 8.370 nan 0.000 0.525 323 P HA 0.005 nan 4.420 nan 0.000 0.225 323 P C 1.080 178.360 177.300 -0.035 0.000 1.156 323 P CA 1.077 64.073 63.100 -0.173 0.000 0.787 323 P CB 0.270 32.014 31.700 0.073 0.000 0.802 324 E N 0.741 120.926 120.200 -0.024 0.000 2.007 324 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 324 E C 2.064 178.681 176.600 0.028 0.000 0.999 324 E CA 2.220 58.629 56.400 0.014 0.000 0.811 324 E CB -1.771 27.941 29.700 0.020 0.000 0.762 324 E HN 0.428 nan 8.360 nan 0.000 0.450 325 S N -0.423 115.312 115.700 0.058 0.000 2.562 325 S HA 0.106 4.576 4.470 -0.000 0.000 0.221 325 S C 0.717 175.398 174.600 0.134 0.000 0.975 325 S CA 0.854 59.124 58.200 0.116 0.000 0.918 325 S CB 0.056 63.457 63.200 0.335 0.000 0.772 325 S HN 0.593 nan 8.310 nan 0.000 0.531 326 E N 1.392 121.643 120.200 0.086 0.000 2.440 326 E HA -0.174 4.176 4.350 -0.000 0.000 0.246 326 E C -0.045 176.781 176.600 0.376 0.000 1.165 326 E CA 0.817 57.347 56.400 0.216 0.000 0.726 326 E CB -2.138 27.703 29.700 0.235 0.000 1.271 326 E HN 0.878 nan 8.360 nan 0.000 0.397 327 T N -2.601 112.093 114.554 0.233 0.000 2.942 327 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 327 T C 0.148 174.913 174.700 0.108 0.000 1.044 327 T CA -1.045 61.249 62.100 0.323 0.000 1.023 327 T CB 1.913 70.943 68.868 0.270 0.000 1.123 327 T HN 0.113 nan 8.240 nan 0.000 0.512 328 L N 0.471 121.710 121.223 0.027 0.000 2.313 328 L HA 0.699 5.039 4.340 -0.000 0.000 0.268 328 L C 0.014 176.826 176.870 -0.097 0.000 1.010 328 L CA -1.028 53.717 54.840 -0.157 0.000 0.814 328 L CB 2.360 44.191 42.059 -0.379 0.000 1.304 328 L HN 0.751 nan 8.230 nan 0.000 0.441 329 T N 2.112 116.561 114.554 -0.176 0.000 2.841 329 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 329 T C -0.469 174.130 174.700 -0.168 0.000 0.991 329 T CA -0.477 61.545 62.100 -0.131 0.000 0.966 329 T CB 1.178 70.002 68.868 -0.073 0.000 0.962 329 T HN 0.237 nan 8.240 nan 0.000 0.438 330 L N 3.259 124.418 121.223 -0.108 0.000 2.307 330 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 330 L C 0.874 177.691 176.870 -0.088 0.000 1.051 330 L CA -0.856 53.915 54.840 -0.114 0.000 0.804 330 L CB 0.402 42.408 42.059 -0.087 0.000 1.197 330 L HN 0.688 nan 8.230 nan 0.000 0.431 331 N N 1.879 120.515 118.700 -0.107 0.000 2.693 331 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 331 N C 1.134 176.603 175.510 -0.070 0.000 1.119 331 N CA 1.158 54.159 53.050 -0.082 0.000 0.717 331 N CB -0.707 37.749 38.487 -0.053 0.000 1.071 331 N HN 1.109 nan 8.380 nan 0.000 0.555 332 G N -1.180 107.564 108.800 -0.093 0.000 2.485 332 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.255 332 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.255 332 G C 0.978 175.884 174.900 0.009 0.000 0.992 332 G CA 1.438 46.519 45.100 -0.031 0.000 0.643 332 G HN 0.640 nan 8.290 nan 0.000 0.565 333 E N -0.512 119.681 120.200 -0.013 0.000 2.028 333 E HA 0.156 4.506 4.350 -0.000 0.000 0.191 333 E C 1.615 178.204 176.600 -0.017 0.000 0.988 333 E CA 1.183 57.581 56.400 -0.004 0.000 0.799 333 E CB 0.048 29.749 29.700 0.002 0.000 0.755 333 E HN 0.683 nan 8.360 nan 0.000 0.447 334 M N 0.149 119.737 119.600 -0.019 0.000 2.321 334 M HA 0.538 5.018 4.480 -0.000 0.000 0.315 334 M C -1.724 174.552 176.300 -0.040 0.000 1.052 334 M CA -0.685 54.603 55.300 -0.020 0.000 0.936 334 M CB 1.973 34.600 32.600 0.045 0.000 1.639 334 M HN -0.078 nan 8.290 nan 0.000 0.433 335 A N 5.115 127.865 122.820 -0.116 0.000 2.252 335 A HA 0.629 4.949 4.320 -0.000 0.000 0.309 335 A C -0.436 177.191 177.584 0.070 0.000 1.285 335 A CA -0.600 51.359 52.037 -0.129 0.000 0.900 335 A CB 0.219 18.867 19.000 -0.587 0.000 1.157 335 A HN 0.982 nan 8.150 nan 0.000 0.536 336 V N 1.122 121.135 119.914 0.165 0.000 2.881 336 V HA 0.878 4.998 4.120 -0.000 0.000 0.316 336 V C 0.328 176.639 176.094 0.362 0.000 1.070 336 V CA -0.180 62.280 62.300 0.267 0.000 0.976 336 V CB 1.170 33.169 31.823 0.294 0.000 1.038 336 V HN 0.970 nan 8.190 nan 0.000 0.446 337 T N 0.184 114.900 114.554 0.270 0.000 2.816 337 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 337 T C 1.031 175.634 174.700 -0.163 0.000 0.993 337 T CA 0.205 62.401 62.100 0.160 0.000 0.994 337 T CB 1.183 70.091 68.868 0.067 0.000 1.025 337 T HN 0.926 nan 8.240 nan 0.000 0.529 338 R N 0.523 120.519 120.500 -0.840 0.000 2.097 338 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 338 R C 2.635 178.695 176.300 -0.400 0.000 1.135 338 R CA 2.067 57.461 56.100 -1.177 0.000 0.934 338 R CB -1.394 28.312 30.300 -0.990 0.000 0.846 338 R HN 0.891 nan 8.270 nan 0.000 0.431 339 G N 0.421 109.094 108.800 -0.212 0.000 2.513 339 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 339 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 339 G C 1.336 176.242 174.900 0.009 0.000 1.160 339 G CA 1.046 46.102 45.100 -0.074 0.000 0.767 339 G HN 0.487 nan 8.290 nan 0.000 0.571 340 Q N -0.753 119.078 119.800 0.052 0.000 2.119 340 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 340 Q C 2.537 178.705 176.000 0.281 0.000 0.972 340 Q CA 0.986 56.886 55.803 0.161 0.000 0.847 340 Q CB -0.195 28.661 28.738 0.197 0.000 0.903 340 Q HN 0.453 nan 8.270 nan 0.000 0.433 341 L N 1.162 122.496 121.223 0.185 0.000 2.072 341 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 341 L C 2.259 179.190 176.870 0.101 0.000 1.079 341 L CA 1.761 56.666 54.840 0.109 0.000 0.752 341 L CB -0.405 41.688 42.059 0.058 0.000 0.906 341 L HN -0.016 nan 8.230 nan 0.000 0.436 342 K N -0.296 120.135 120.400 0.051 0.000 1.987 342 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 342 K C 1.796 178.452 176.600 0.093 0.000 1.051 342 K CA 2.115 58.428 56.287 0.044 0.000 0.942 342 K CB -0.204 32.289 32.500 -0.012 0.000 0.722 342 K HN 0.366 nan 8.250 nan 0.000 0.444 343 N N -0.237 118.524 118.700 0.102 0.000 2.453 343 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 343 N C 1.373 176.983 175.510 0.167 0.000 1.041 343 N CA 1.218 54.330 53.050 0.104 0.000 0.900 343 N CB -0.071 38.462 38.487 0.075 0.000 0.961 343 N HN 0.428 nan 8.380 nan 0.000 0.443 344 G N -1.064 107.910 108.800 0.290 0.000 3.141 344 G HA2 0.363 4.323 3.960 -0.000 0.000 0.218 344 G HA3 0.363 4.323 3.960 -0.000 0.000 0.218 344 G C 0.944 176.141 174.900 0.495 0.000 1.170 344 G CA 0.440 45.799 45.100 0.431 0.000 0.769 344 G HN 0.434 nan 8.290 nan 0.000 0.546 345 G N -0.300 108.690 108.800 0.316 0.000 2.624 345 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.190 345 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.190 345 G C 1.177 176.206 174.900 0.215 0.000 1.008 345 G CA 0.094 45.366 45.100 0.286 0.000 0.731 345 G HN 0.234 nan 8.290 nan 0.000 0.478 346 L N 1.520 122.848 121.223 0.176 0.000 2.395 346 L HA 0.291 4.631 4.340 -0.000 0.000 0.218 346 L C 2.390 179.320 176.870 0.100 0.000 1.130 346 L CA 0.987 55.910 54.840 0.138 0.000 0.826 346 L CB -0.836 41.266 42.059 0.070 0.000 0.941 346 L HN 0.725 nan 8.230 nan 0.000 0.451 347 G N 0.705 109.549 108.800 0.073 0.000 2.632 347 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.322 347 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.322 347 G C 0.966 175.884 174.900 0.030 0.000 1.326 347 G CA 0.669 45.790 45.100 0.035 0.000 0.986 347 G HN 0.129 nan 8.290 nan 0.000 0.541 348 V N 0.611 120.538 119.914 0.022 0.000 2.867 348 V HA -0.088 4.032 4.120 -0.000 0.000 0.260 348 V C 2.947 179.061 176.094 0.033 0.000 1.099 348 V CA 2.729 65.040 62.300 0.019 0.000 1.122 348 V CB -0.387 31.445 31.823 0.015 0.000 0.708 348 V HN 0.731 nan 8.190 nan 0.000 0.490 349 V N -0.131 119.814 119.914 0.052 0.000 2.343 349 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 349 V C 2.670 178.793 176.094 0.048 0.000 1.051 349 V CA 2.295 64.626 62.300 0.052 0.000 1.036 349 V CB -0.921 30.951 31.823 0.082 0.000 0.654 349 V HN 0.713 nan 8.190 nan 0.000 0.451 350 S N 0.006 115.740 115.700 0.057 0.000 2.368 350 S HA -0.310 4.160 4.470 -0.000 0.000 0.226 350 S C 1.839 176.523 174.600 0.139 0.000 1.044 350 S CA 2.219 60.481 58.200 0.104 0.000 1.062 350 S CB -0.560 62.669 63.200 0.050 0.000 0.931 350 S HN 0.672 nan 8.310 nan 0.000 0.440 351 D N 1.192 121.622 120.400 0.051 0.000 2.149 351 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 351 D C 2.246 178.584 176.300 0.064 0.000 0.990 351 D CA 1.303 55.330 54.000 0.045 0.000 0.839 351 D CB -0.590 40.214 40.800 0.006 0.000 0.948 351 D HN 0.543 nan 8.370 nan 0.000 0.460 352 A N 1.060 123.902 122.820 0.038 0.000 1.883 352 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 352 A C 2.396 179.972 177.584 -0.014 0.000 1.186 352 A CA 1.076 53.116 52.037 0.005 0.000 0.624 352 A CB -0.727 18.269 19.000 -0.006 0.000 0.822 352 A HN 0.191 nan 8.150 nan 0.000 0.444 353 I N -2.095 118.476 120.570 0.002 0.000 2.142 353 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 353 I C 2.328 178.378 176.117 -0.111 0.000 1.078 353 I CA 1.420 62.678 61.300 -0.069 0.000 1.343 353 I CB -0.537 37.412 38.000 -0.085 0.000 1.046 353 I HN 0.262 nan 8.210 nan 0.000 0.405 354 F N 1.529 121.401 119.950 -0.130 0.000 2.095 354 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 354 F C 2.261 177.906 175.800 -0.258 0.000 1.104 354 F CA 1.784 59.672 58.000 -0.187 0.000 1.232 354 F CB -0.664 38.277 39.000 -0.098 0.000 0.987 354 F HN 0.103 nan 8.300 nan 0.000 0.475 355 D N -0.238 120.161 120.400 -0.002 0.000 2.178 355 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 355 D C 2.197 178.417 176.300 -0.133 0.000 0.980 355 D CA 0.798 54.759 54.000 -0.064 0.000 0.842 355 D CB -0.513 40.269 40.800 -0.030 0.000 0.948 355 D HN 0.173 nan 8.370 nan 0.000 0.472 356 L N 0.533 121.666 121.223 -0.150 0.000 2.027 356 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 356 L C 2.201 178.938 176.870 -0.221 0.000 1.074 356 L CA 2.043 56.777 54.840 -0.178 0.000 0.745 356 L CB -0.982 40.969 42.059 -0.180 0.000 0.898 356 L HN 0.063 nan 8.230 nan 0.000 0.433 357 G N -0.475 108.148 108.800 -0.295 0.000 2.440 357 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 357 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 357 G C 1.561 176.265 174.900 -0.327 0.000 1.154 357 G CA 1.232 46.144 45.100 -0.314 0.000 0.767 357 G HN 0.438 nan 8.290 nan 0.000 0.552 358 M N 0.978 120.250 119.600 -0.546 0.000 2.202 358 M HA -0.074 4.405 4.480 -0.000 0.000 0.262 358 M C 2.797 179.055 176.300 -0.069 0.000 1.063 358 M CA 1.625 56.712 55.300 -0.354 0.000 1.097 358 M CB -0.112 32.310 32.600 -0.297 0.000 1.382 358 M HN 0.404 nan 8.290 nan 0.000 0.413 359 S N 0.307 115.968 115.700 -0.064 0.000 2.446 359 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 359 S C 1.612 176.318 174.600 0.176 0.000 1.016 359 S CA 0.392 58.624 58.200 0.053 0.000 0.943 359 S CB -0.113 63.092 63.200 0.009 0.000 0.786 359 S HN 0.495 nan 8.310 nan 0.000 0.508 360 L N 1.395 122.639 121.223 0.035 0.000 2.599 360 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 360 L C 2.380 179.398 176.870 0.245 0.000 1.141 360 L CA 0.153 55.032 54.840 0.065 0.000 0.877 360 L CB -0.389 41.605 42.059 -0.108 0.000 1.009 360 L HN 0.310 nan 8.230 nan 0.000 0.447 361 S N 0.231 116.061 115.700 0.217 0.000 2.359 361 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 361 S C 2.082 176.828 174.600 0.244 0.000 1.035 361 S CA 1.940 60.279 58.200 0.230 0.000 1.018 361 S CB -0.085 63.246 63.200 0.218 0.000 0.876 361 S HN 0.562 nan 8.310 nan 0.000 0.448 362 S N 0.570 116.424 115.700 0.258 0.000 2.522 362 S HA 0.127 4.597 4.470 -0.000 0.000 0.227 362 S C 1.310 175.995 174.600 0.142 0.000 0.986 362 S CA 0.418 58.712 58.200 0.157 0.000 0.929 362 S CB -0.476 62.759 63.200 0.059 0.000 0.769 362 S HN 0.499 nan 8.310 nan 0.000 0.529 363 F N 1.784 121.823 119.950 0.147 0.000 2.512 363 F HA 0.204 4.731 4.527 -0.000 0.000 0.296 363 F C 1.181 177.100 175.800 0.197 0.000 1.110 363 F CA -0.077 58.055 58.000 0.220 0.000 1.446 363 F CB -0.385 38.711 39.000 0.160 0.000 1.092 363 F HN 0.099 nan 8.300 nan 0.000 0.554 364 N N 1.766 120.684 118.700 0.362 0.000 2.740 364 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 364 N C -0.553 175.175 175.510 0.364 0.000 1.062 364 N CA 0.267 53.502 53.050 0.308 0.000 0.704 364 N CB -1.312 37.342 38.487 0.279 0.000 0.968 364 N HN 0.225 nan 8.380 nan 0.000 0.547 365 L N 0.542 121.968 121.223 0.338 0.000 2.461 365 L HA 0.103 4.442 4.340 -0.000 0.000 0.272 365 L C 1.166 178.206 176.870 0.282 0.000 1.197 365 L CA -0.022 55.020 54.840 0.337 0.000 0.836 365 L CB 0.338 42.543 42.059 0.242 0.000 1.105 365 L HN 0.205 nan 8.230 nan 0.000 0.477 366 D N -0.023 120.565 120.400 0.314 0.000 2.440 366 D HA 0.090 4.730 4.640 -0.000 0.000 0.258 366 D C 0.260 176.688 176.300 0.214 0.000 1.092 366 D CA -0.659 53.501 54.000 0.266 0.000 1.016 366 D CB 0.818 41.806 40.800 0.314 0.000 1.141 366 D HN 0.365 nan 8.370 nan 0.000 0.552 367 D N -0.374 120.141 120.400 0.192 0.000 2.221 367 D HA -0.107 4.532 4.640 -0.000 0.000 0.204 367 D C 1.542 177.926 176.300 0.141 0.000 0.982 367 D CA 1.252 55.370 54.000 0.197 0.000 0.857 367 D CB -0.214 40.686 40.800 0.166 0.000 0.934 367 D HN 0.456 nan 8.370 nan 0.000 0.475 368 T N 0.562 115.160 114.554 0.073 0.000 2.857 368 T HA -0.070 4.279 4.350 -0.000 0.000 0.266 368 T C 1.809 176.388 174.700 -0.202 0.000 1.048 368 T CA 0.807 62.834 62.100 -0.122 0.000 1.139 368 T CB 0.082 68.733 68.868 -0.361 0.000 0.874 368 T HN 0.235 nan 8.240 nan 0.000 0.455 369 E N 0.373 120.572 120.200 -0.001 0.000 2.072 369 E HA -0.063 4.286 4.350 -0.000 0.000 0.191 369 E C 2.280 178.806 176.600 -0.124 0.000 0.985 369 E CA 0.799 57.236 56.400 0.063 0.000 0.801 369 E CB -0.066 29.899 29.700 0.443 0.000 0.750 369 E HN 0.215 nan 8.360 nan 0.000 0.452 370 V N 1.115 120.961 119.914 -0.113 0.000 2.427 370 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 370 V C 2.203 177.975 176.094 -0.537 0.000 1.051 370 V CA 1.730 63.857 62.300 -0.289 0.000 1.048 370 V CB -0.545 31.116 31.823 -0.270 0.000 0.666 370 V HN 0.311 nan 8.190 nan 0.000 0.456 371 A N -0.412 122.112 122.820 -0.493 0.000 1.929 371 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 371 A C 2.185 179.522 177.584 -0.411 0.000 1.176 371 A CA 1.351 53.093 52.037 -0.492 0.000 0.628 371 A CB -0.374 18.547 19.000 -0.132 0.000 0.816 371 A HN 0.487 nan 8.150 nan 0.000 0.444 372 L N -1.094 119.829 121.223 -0.500 0.000 2.072 372 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 372 L C 2.390 178.950 176.870 -0.517 0.000 1.079 372 L CA 0.371 54.843 54.840 -0.613 0.000 0.752 372 L CB -0.418 41.002 42.059 -1.066 0.000 0.906 372 L HN 0.284 nan 8.230 nan 0.000 0.436 373 L N -0.039 120.908 121.223 -0.460 0.000 2.021 373 L HA -0.305 4.034 4.340 -0.000 0.000 0.215 373 L C 2.644 179.371 176.870 -0.238 0.000 1.074 373 L CA 1.920 56.678 54.840 -0.137 0.000 0.760 373 L CB -0.841 41.152 42.059 -0.109 0.000 0.889 373 L HN 0.331 nan 8.230 nan 0.000 0.433 374 Q N -1.605 117.962 119.800 -0.390 0.000 2.124 374 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 374 Q C 2.200 178.042 176.000 -0.264 0.000 0.977 374 Q CA 1.552 57.092 55.803 -0.438 0.000 0.850 374 Q CB -0.322 27.890 28.738 -0.877 0.000 0.901 374 Q HN 0.622 nan 8.270 nan 0.000 0.429 375 A N 0.308 122.951 122.820 -0.294 0.000 1.930 375 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 375 A C 2.309 179.631 177.584 -0.437 0.000 1.175 375 A CA 1.041 52.769 52.037 -0.516 0.000 0.627 375 A CB -0.500 17.758 19.000 -1.236 0.000 0.815 375 A HN 0.204 nan 8.150 nan 0.000 0.443 376 V N 0.021 119.791 119.914 -0.241 0.000 2.427 376 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 376 V C 2.532 178.607 176.094 -0.033 0.000 1.051 376 V CA 1.811 64.090 62.300 -0.035 0.000 1.048 376 V CB -0.637 31.240 31.823 0.090 0.000 0.666 376 V HN 0.562 nan 8.190 nan 0.000 0.456 377 L N -0.912 120.265 121.223 -0.077 0.000 2.056 377 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 377 L C 2.408 179.256 176.870 -0.037 0.000 1.078 377 L CA 1.198 56.001 54.840 -0.062 0.000 0.749 377 L CB -0.581 41.418 42.059 -0.100 0.000 0.901 377 L HN 0.331 nan 8.230 nan 0.000 0.433 378 L N -0.488 120.704 121.223 -0.051 0.000 2.017 378 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 378 L C 1.627 178.527 176.870 0.051 0.000 1.073 378 L CA 1.699 56.529 54.840 -0.016 0.000 0.745 378 L CB -0.325 41.705 42.059 -0.049 0.000 0.894 378 L HN 0.156 nan 8.230 nan 0.000 0.432 379 M N 1.071 120.712 119.600 0.069 0.000 3.706 379 M HA 0.156 4.636 4.480 -0.000 0.000 0.204 379 M C -0.003 176.369 176.300 0.119 0.000 1.455 379 M CA 0.311 55.707 55.300 0.161 0.000 1.659 379 M CB -1.430 31.338 32.600 0.281 0.000 1.076 379 M HN 0.124 nan 8.290 nan 0.000 0.577 380 S N 0.300 116.050 115.700 0.083 0.000 2.442 380 S HA 0.250 4.720 4.470 -0.000 0.000 0.297 380 S C 1.109 175.740 174.600 0.052 0.000 1.131 380 S CA -0.606 57.629 58.200 0.057 0.000 1.092 380 S CB 1.507 64.727 63.200 0.035 0.000 0.998 380 S HN 0.648 nan 8.310 nan 0.000 0.478 381 S N 1.524 117.249 115.700 0.041 0.000 2.528 381 S HA -0.048 4.422 4.470 -0.000 0.000 0.219 381 S C 0.818 175.429 174.600 0.018 0.000 0.985 381 S CA 0.606 58.823 58.200 0.028 0.000 0.914 381 S CB -0.350 62.861 63.200 0.020 0.000 0.776 381 S HN 0.793 nan 8.310 nan 0.000 0.526 382 D N 0.436 120.847 120.400 0.019 0.000 2.339 382 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 382 D C 0.632 176.941 176.300 0.014 0.000 1.050 382 D CA -0.423 53.585 54.000 0.013 0.000 0.856 382 D CB 0.040 40.845 40.800 0.010 0.000 0.922 382 D HN 0.138 nan 8.370 nan 0.000 0.518 383 R N 1.378 121.890 120.500 0.020 0.000 2.643 383 R HA 0.252 4.592 4.340 -0.000 0.000 0.270 383 R C -2.362 173.947 176.300 0.014 0.000 1.061 383 R CA -1.515 54.596 56.100 0.019 0.000 1.107 383 R CB -0.515 29.800 30.300 0.026 0.000 0.999 383 R HN 0.140 nan 8.270 nan 0.000 0.460 384 P HA 0.156 nan 4.420 nan 0.000 0.280 384 P C 0.537 177.841 177.300 0.007 0.000 1.244 384 P CA 0.129 63.234 63.100 0.008 0.000 0.784 384 P CB 0.868 32.572 31.700 0.008 0.000 0.913 385 G N 1.602 110.404 108.800 0.004 0.000 2.184 385 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.206 385 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.206 385 G C -0.097 174.803 174.900 -0.000 0.000 0.995 385 G CA -0.510 44.590 45.100 0.001 0.000 0.651 385 G HN 0.442 nan 8.290 nan 0.000 0.511 386 L N 0.396 121.620 121.223 0.002 0.000 2.452 386 L HA 0.559 4.899 4.340 -0.000 0.000 0.267 386 L C 1.756 178.621 176.870 -0.007 0.000 1.188 386 L CA 0.282 55.122 54.840 0.000 0.000 0.821 386 L CB 1.161 43.224 42.059 0.006 0.000 1.102 386 L HN 0.247 nan 8.230 nan 0.000 0.470 387 A N 0.644 123.456 122.820 -0.013 0.000 1.944 387 A HA 0.029 4.349 4.320 -0.000 0.000 0.209 387 A C 1.222 178.790 177.584 -0.025 0.000 1.328 387 A CA 0.167 52.193 52.037 -0.018 0.000 0.693 387 A CB -0.351 18.637 19.000 -0.020 0.000 0.994 387 A HN 0.754 nan 8.150 nan 0.000 0.485 388 C N 1.776 121.057 119.300 -0.031 0.000 3.093 388 C HA 0.321 4.781 4.460 -0.000 0.000 0.515 388 C C 2.040 176.995 174.990 -0.058 0.000 1.253 388 C CA -0.498 58.490 59.018 -0.049 0.000 1.476 388 C CB -2.294 25.412 27.740 -0.057 0.000 1.873 388 C HN 0.392 nan 8.230 nan 0.000 0.632 389 V N 2.048 121.938 119.914 -0.040 0.000 2.220 389 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 389 V C 2.823 178.882 176.094 -0.060 0.000 1.056 389 V CA 2.869 65.147 62.300 -0.036 0.000 1.016 389 V CB -1.246 30.564 31.823 -0.022 0.000 0.639 389 V HN 0.768 nan 8.190 nan 0.000 0.446 390 E N -0.137 120.024 120.200 -0.065 0.000 2.160 390 E HA -0.306 4.044 4.350 -0.000 0.000 0.195 390 E C 2.178 178.696 176.600 -0.137 0.000 0.991 390 E CA 1.796 58.149 56.400 -0.078 0.000 0.810 390 E CB -0.640 29.020 29.700 -0.065 0.000 0.742 390 E HN 0.632 nan 8.360 nan 0.000 0.466 391 R N -0.658 119.729 120.500 -0.190 0.000 2.119 391 R HA 0.147 4.487 4.340 -0.000 0.000 0.222 391 R C 2.373 178.344 176.300 -0.548 0.000 1.088 391 R CA 1.009 56.876 56.100 -0.389 0.000 0.984 391 R CB -0.325 29.730 30.300 -0.409 0.000 0.884 391 R HN 0.485 nan 8.270 nan 0.000 0.447 392 I N 0.341 120.756 120.570 -0.258 0.000 2.286 392 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 392 I C 2.159 178.265 176.117 -0.018 0.000 1.115 392 I CA 1.355 62.599 61.300 -0.095 0.000 1.392 392 I CB -0.218 37.789 38.000 0.013 0.000 1.065 392 I HN 0.319 nan 8.210 nan 0.000 0.418 393 E N 1.060 121.236 120.200 -0.041 0.000 2.051 393 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 393 E C 2.553 179.157 176.600 0.006 0.000 0.991 393 E CA 1.801 58.204 56.400 0.004 0.000 0.799 393 E CB -0.038 29.656 29.700 -0.011 0.000 0.748 393 E HN 0.453 nan 8.360 nan 0.000 0.449 394 K N 0.476 120.835 120.400 -0.069 0.000 2.097 394 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 394 K C 1.725 178.375 176.600 0.083 0.000 1.049 394 K CA 1.714 57.980 56.287 -0.034 0.000 0.933 394 K CB -1.260 31.180 32.500 -0.100 0.000 0.717 394 K HN 0.370 nan 8.250 nan 0.000 0.442 395 Y N 0.169 120.489 120.300 0.033 0.000 2.220 395 Y HA -0.209 4.341 4.550 -0.000 0.000 0.291 395 Y C 3.027 179.004 175.900 0.127 0.000 1.129 395 Y CA 0.990 59.100 58.100 0.017 0.000 1.161 395 Y CB 0.089 38.611 38.460 0.104 0.000 0.997 395 Y HN 0.400 nan 8.280 nan 0.000 0.522 396 Q N 0.717 120.741 119.800 0.374 0.000 2.045 396 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 396 Q C 1.482 177.642 176.000 0.266 0.000 0.991 396 Q CA 2.072 58.086 55.803 0.353 0.000 0.851 396 Q CB -0.081 28.788 28.738 0.218 0.000 0.911 396 Q HN 0.426 nan 8.270 nan 0.000 0.418 397 D N -0.572 119.924 120.400 0.159 0.000 2.178 397 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 397 D C 1.922 178.267 176.300 0.075 0.000 0.980 397 D CA 1.233 55.301 54.000 0.113 0.000 0.842 397 D CB -0.214 40.625 40.800 0.066 0.000 0.948 397 D HN 0.213 nan 8.370 nan 0.000 0.472 398 S N -0.548 115.175 115.700 0.038 0.000 2.383 398 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 398 S C 1.994 176.537 174.600 -0.094 0.000 1.026 398 S CA 0.637 58.786 58.200 -0.085 0.000 0.981 398 S CB -0.438 62.667 63.200 -0.158 0.000 0.818 398 S HN 0.166 nan 8.310 nan 0.000 0.472 399 F N 1.341 121.329 119.950 0.063 0.000 2.113 399 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 399 F C 2.192 178.072 175.800 0.134 0.000 1.103 399 F CA 1.006 59.044 58.000 0.063 0.000 1.248 399 F CB -0.290 38.757 39.000 0.078 0.000 0.999 399 F HN 0.168 nan 8.300 nan 0.000 0.475 400 L N -0.567 120.885 121.223 0.381 0.000 2.127 400 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 400 L C 2.299 179.264 176.870 0.158 0.000 1.089 400 L CA 0.746 55.821 54.840 0.392 0.000 0.757 400 L CB -0.552 41.720 42.059 0.354 0.000 0.899 400 L HN 0.210 nan 8.230 nan 0.000 0.434 401 L N -0.355 120.871 121.223 0.006 0.000 2.095 401 L HA -0.036 4.304 4.340 -0.000 0.000 0.204 401 L C 2.618 179.243 176.870 -0.408 0.000 1.080 401 L CA 1.732 56.423 54.840 -0.247 0.000 0.759 401 L CB -0.520 41.386 42.059 -0.256 0.000 0.914 401 L HN 0.117 nan 8.230 nan 0.000 0.439 402 A N -1.019 121.677 122.820 -0.207 0.000 1.972 402 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 402 A C 2.390 179.991 177.584 0.027 0.000 1.169 402 A CA 1.775 53.720 52.037 -0.152 0.000 0.635 402 A CB -1.088 17.852 19.000 -0.100 0.000 0.810 402 A HN 0.578 nan 8.150 nan 0.000 0.446 403 F N 0.192 120.107 119.950 -0.058 0.000 2.113 403 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 403 F C 2.398 178.113 175.800 -0.141 0.000 1.103 403 F CA 1.597 59.620 58.000 0.039 0.000 1.248 403 F CB -0.012 39.116 39.000 0.213 0.000 0.999 403 F HN 0.438 nan 8.300 nan 0.000 0.475 404 E N -0.238 119.660 120.200 -0.503 0.000 2.058 404 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 404 E C 1.916 178.394 176.600 -0.204 0.000 0.997 404 E CA 1.757 57.626 56.400 -0.886 0.000 0.801 404 E CB -0.423 28.655 29.700 -1.037 0.000 0.746 404 E HN 0.601 nan 8.360 nan 0.000 0.450 405 H N -1.759 117.190 119.070 -0.202 0.000 2.387 405 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 405 H C 1.906 177.218 175.328 -0.027 0.000 1.099 405 H CA 1.236 57.215 56.048 -0.114 0.000 1.315 405 H CB -0.034 29.647 29.762 -0.135 0.000 1.380 405 H HN 0.302 nan 8.280 nan 0.000 0.513 406 Y N 1.043 121.369 120.300 0.042 0.000 2.314 406 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 406 Y C 2.223 178.270 175.900 0.245 0.000 1.129 406 Y CA 0.767 58.908 58.100 0.070 0.000 1.201 406 Y CB -0.228 38.271 38.460 0.065 0.000 0.999 406 Y HN 0.054 nan 8.280 nan 0.000 0.541 407 I N 0.224 120.964 120.570 0.282 0.000 2.286 407 I HA -0.347 3.823 4.170 -0.000 0.000 0.248 407 I C 1.901 178.061 176.117 0.071 0.000 1.115 407 I CA 1.193 62.641 61.300 0.246 0.000 1.392 407 I CB -0.391 37.841 38.000 0.387 0.000 1.065 407 I HN 0.262 nan 8.210 nan 0.000 0.418 408 N N 0.226 118.949 118.700 0.039 0.000 2.069 408 N HA -0.270 4.470 4.740 -0.000 0.000 0.191 408 N C 1.818 177.318 175.510 -0.017 0.000 1.031 408 N CA 1.452 54.498 53.050 -0.007 0.000 0.852 408 N CB -0.662 37.812 38.487 -0.021 0.000 1.018 408 N HN 0.404 nan 8.380 nan 0.000 0.423 409 Y N 1.923 122.146 120.300 -0.128 0.000 2.207 409 Y HA -0.113 4.437 4.550 -0.000 0.000 0.287 409 Y C 2.045 177.815 175.900 -0.216 0.000 1.156 409 Y CA 1.517 59.538 58.100 -0.131 0.000 1.182 409 Y CB 0.047 38.450 38.460 -0.095 0.000 0.979 409 Y HN -0.059 nan 8.280 nan 0.000 0.521 410 R N 1.406 121.680 120.500 -0.377 0.000 2.193 410 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 410 R C 0.140 176.097 176.300 -0.572 0.000 1.055 410 R CA 0.871 56.628 56.100 -0.571 0.000 0.995 410 R CB -0.375 29.608 30.300 -0.528 0.000 0.893 410 R HN 0.409 nan 8.270 nan 0.000 0.459 411 K N 2.014 122.152 120.400 -0.436 0.000 4.430 411 K HA -0.186 4.134 4.320 -0.000 0.000 0.283 411 K C -0.729 175.476 176.600 -0.659 0.000 0.845 411 K CA 0.758 56.769 56.287 -0.461 0.000 0.819 411 K CB -1.845 30.448 32.500 -0.345 0.000 1.735 411 K HN 0.325 nan 8.250 nan 0.000 0.429 412 H N 1.234 119.950 119.070 -0.589 0.000 2.897 412 H HA 0.030 4.586 4.556 -0.000 0.000 0.347 412 H C 0.358 175.239 175.328 -0.746 0.000 1.068 412 H CA 0.436 56.076 56.048 -0.680 0.000 1.426 412 H CB 0.390 29.428 29.762 -1.207 0.000 1.410 412 H HN 0.326 nan 8.280 nan 0.000 0.597 413 H N 1.511 120.515 119.070 -0.110 0.000 2.588 413 H HA 0.312 4.868 4.556 -0.000 0.000 0.223 413 H C -0.679 174.618 175.328 -0.052 0.000 1.804 413 H CA -0.226 55.777 56.048 -0.075 0.000 1.269 413 H CB -0.048 29.675 29.762 -0.066 0.000 1.670 413 H HN 0.111 nan 8.280 nan 0.000 0.539 414 V N 1.587 121.483 119.914 -0.030 0.000 2.668 414 V HA 0.168 4.287 4.120 -0.000 0.000 0.304 414 V C 0.131 176.270 176.094 0.074 0.000 1.071 414 V CA -1.151 61.166 62.300 0.028 0.000 0.894 414 V CB 2.072 33.920 31.823 0.042 0.000 1.008 414 V HN 0.552 nan 8.190 nan 0.000 0.425 415 T N 1.622 116.219 114.554 0.071 0.000 2.901 415 T HA 0.318 4.668 4.350 -0.000 0.000 0.301 415 T C 0.374 175.184 174.700 0.184 0.000 1.012 415 T CA -0.037 62.097 62.100 0.057 0.000 1.135 415 T CB 0.056 68.926 68.868 0.004 0.000 0.936 415 T HN 0.833 nan 8.240 nan 0.000 0.539 416 H N 0.030 119.173 119.070 0.122 0.000 2.819 416 H HA -0.162 4.394 4.556 -0.000 0.000 0.315 416 H C 0.412 175.837 175.328 0.162 0.000 1.242 416 H CA 0.400 56.523 56.048 0.124 0.000 1.157 416 H CB -1.725 28.079 29.762 0.069 0.000 1.451 416 H HN 0.776 nan 8.280 nan 0.000 0.430 417 F N -0.578 119.458 119.950 0.144 0.000 2.102 417 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 417 F C 2.406 178.320 175.800 0.191 0.000 1.105 417 F CA 2.291 60.357 58.000 0.110 0.000 1.239 417 F CB -0.253 38.798 39.000 0.086 0.000 0.991 417 F HN 0.523 nan 8.300 nan 0.000 0.474 418 W N 1.912 123.257 121.300 0.074 0.000 2.355 418 W HA -0.154 4.506 4.660 0.000 0.000 0.309 418 W C -0.906 175.537 176.519 -0.126 0.000 1.206 418 W CA 1.287 58.586 57.345 -0.077 0.000 1.284 418 W CB -1.657 27.810 29.460 0.012 0.000 1.145 418 W HN -0.017 nan 8.180 nan 0.000 0.502 419 P HA -0.192 nan 4.420 nan 0.000 0.216 419 P C 1.413 178.553 177.300 -0.266 0.000 1.150 419 P CA 2.518 65.478 63.100 -0.233 0.000 0.837 419 P CB -0.284 31.360 31.700 -0.094 0.000 0.786 420 K N -1.385 118.907 120.400 -0.180 0.000 2.103 420 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 420 K C 1.865 178.336 176.600 -0.214 0.000 1.052 420 K CA 0.919 57.139 56.287 -0.112 0.000 0.945 420 K CB -0.762 31.766 32.500 0.047 0.000 0.722 420 K HN 0.097 nan 8.250 nan 0.000 0.443 421 L N 1.525 122.505 121.223 -0.405 0.000 2.131 421 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 421 L C 1.962 178.514 176.870 -0.530 0.000 1.087 421 L CA 1.248 55.779 54.840 -0.515 0.000 0.767 421 L CB -0.466 41.235 42.059 -0.597 0.000 0.917 421 L HN 0.083 nan 8.230 nan 0.000 0.441 422 L N -1.542 119.269 121.223 -0.685 0.000 2.081 422 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 422 L C 2.550 179.216 176.870 -0.341 0.000 1.080 422 L CA 1.497 56.003 54.840 -0.556 0.000 0.754 422 L CB -0.615 41.076 42.059 -0.613 0.000 0.893 422 L HN 0.312 nan 8.230 nan 0.000 0.433 423 M N -0.650 118.771 119.600 -0.298 0.000 2.202 423 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 423 M C 2.211 178.385 176.300 -0.210 0.000 1.063 423 M CA 1.483 56.656 55.300 -0.213 0.000 1.097 423 M CB -0.247 32.251 32.600 -0.171 0.000 1.382 423 M HN 0.167 nan 8.290 nan 0.000 0.413 424 K N -0.115 120.124 120.400 -0.269 0.000 2.148 424 K HA -0.042 4.277 4.320 -0.000 0.000 0.204 424 K C 1.946 178.418 176.600 -0.214 0.000 1.050 424 K CA 1.038 57.163 56.287 -0.270 0.000 0.942 424 K CB -0.738 31.536 32.500 -0.378 0.000 0.724 424 K HN 0.250 nan 8.250 nan 0.000 0.446 425 V N 1.826 121.616 119.914 -0.207 0.000 2.282 425 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 425 V C 2.273 178.293 176.094 -0.125 0.000 1.057 425 V CA 2.300 64.507 62.300 -0.154 0.000 1.032 425 V CB -0.884 30.852 31.823 -0.145 0.000 0.645 425 V HN 0.373 nan 8.190 nan 0.000 0.447 426 T N -0.577 113.901 114.554 -0.126 0.000 2.720 426 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 426 T C 1.631 176.278 174.700 -0.089 0.000 1.037 426 T CA 1.729 63.771 62.100 -0.097 0.000 1.144 426 T CB -0.398 68.412 68.868 -0.096 0.000 0.864 426 T HN 0.468 nan 8.240 nan 0.000 0.444 427 D N 0.801 121.137 120.400 -0.107 0.000 2.178 427 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 427 D C 2.065 178.310 176.300 -0.091 0.000 0.974 427 D CA 0.503 54.445 54.000 -0.097 0.000 0.841 427 D CB -0.311 40.418 40.800 -0.120 0.000 0.953 427 D HN 0.307 nan 8.370 nan 0.000 0.478 428 L N 0.181 121.340 121.223 -0.107 0.000 2.056 428 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 428 L C 2.527 179.357 176.870 -0.068 0.000 1.078 428 L CA 0.955 55.734 54.840 -0.100 0.000 0.749 428 L CB -0.118 41.868 42.059 -0.123 0.000 0.901 428 L HN -0.077 nan 8.230 nan 0.000 0.433 429 R N -0.917 119.547 120.500 -0.059 0.000 2.091 429 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 429 R C 2.275 178.565 176.300 -0.016 0.000 1.136 429 R CA 1.293 57.373 56.100 -0.033 0.000 0.959 429 R CB -0.252 30.028 30.300 -0.034 0.000 0.856 429 R HN 0.227 nan 8.270 nan 0.000 0.437 430 M N 0.211 119.796 119.600 -0.026 0.000 2.159 430 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 430 M C 2.247 178.549 176.300 0.002 0.000 1.063 430 M CA 1.445 56.738 55.300 -0.011 0.000 1.110 430 M CB -0.654 31.932 32.600 -0.023 0.000 1.374 430 M HN 0.136 nan 8.290 nan 0.000 0.411 431 I N -0.301 120.261 120.570 -0.013 0.000 2.163 431 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 431 I C 2.507 178.645 176.117 0.034 0.000 1.085 431 I CA 1.528 62.825 61.300 -0.004 0.000 1.347 431 I CB -0.892 37.079 38.000 -0.049 0.000 1.044 431 I HN 0.340 nan 8.210 nan 0.000 0.408 432 G N 0.206 109.023 108.800 0.028 0.000 2.421 432 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 432 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 432 G C 1.864 176.835 174.900 0.120 0.000 1.171 432 G CA 0.823 45.972 45.100 0.083 0.000 0.775 432 G HN 0.497 nan 8.290 nan 0.000 0.543 433 A N -0.041 122.823 122.820 0.073 0.000 1.873 433 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 433 A C 2.586 180.213 177.584 0.072 0.000 1.193 433 A CA 1.957 54.032 52.037 0.063 0.000 0.629 433 A CB -1.303 17.720 19.000 0.038 0.000 0.826 433 A HN 0.473 nan 8.150 nan 0.000 0.447 434 C N -1.289 118.056 119.300 0.075 0.000 2.432 434 C HA -0.092 4.368 4.460 -0.000 0.000 0.280 434 C C 2.590 177.656 174.990 0.125 0.000 1.353 434 C CA 1.132 60.200 59.018 0.083 0.000 1.766 434 C CB -1.546 26.233 27.740 0.065 0.000 1.924 434 C HN 0.755 nan 8.230 nan 0.000 0.509 435 H N 0.180 119.266 119.070 0.026 0.000 2.428 435 H HA -0.038 4.518 4.556 -0.000 0.000 0.296 435 H C 2.242 177.595 175.328 0.041 0.000 1.062 435 H CA 1.457 57.515 56.048 0.017 0.000 1.350 435 H CB -0.082 29.655 29.762 -0.041 0.000 1.403 435 H HN 0.480 nan 8.280 nan 0.000 0.533 436 A N 0.339 123.148 122.820 -0.018 0.000 1.892 436 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 436 A C 2.743 180.322 177.584 -0.009 0.000 1.188 436 A CA 2.024 54.041 52.037 -0.034 0.000 0.631 436 A CB -1.065 17.963 19.000 0.046 0.000 0.822 436 A HN 0.493 nan 8.150 nan 0.000 0.447 437 S N -1.244 114.457 115.700 0.000 0.000 2.368 437 S HA -0.144 4.325 4.470 -0.000 0.000 0.224 437 S C 2.221 176.824 174.600 0.006 0.000 1.029 437 S CA 1.026 59.211 58.200 -0.025 0.000 0.988 437 S CB -0.353 62.849 63.200 0.003 0.000 0.838 437 S HN 0.496 nan 8.310 nan 0.000 0.462 438 R N 0.195 120.741 120.500 0.076 0.000 2.127 438 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 438 R C 1.873 178.207 176.300 0.057 0.000 1.134 438 R CA 1.105 57.286 56.100 0.135 0.000 0.975 438 R CB -1.367 29.008 30.300 0.126 0.000 0.865 438 R HN 0.576 nan 8.270 nan 0.000 0.447 439 F N 1.133 120.945 119.950 -0.230 0.000 2.234 439 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 439 F C 1.985 177.731 175.800 -0.090 0.000 1.087 439 F CA 1.041 58.904 58.000 -0.228 0.000 1.340 439 F CB -0.106 38.645 39.000 -0.414 0.000 1.031 439 F HN -0.110 nan 8.300 nan 0.000 0.500 440 L N -0.853 120.309 121.223 -0.101 0.000 2.027 440 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 440 L C 2.200 178.970 176.870 -0.167 0.000 1.074 440 L CA 1.575 56.308 54.840 -0.180 0.000 0.745 440 L CB -1.183 40.773 42.059 -0.172 0.000 0.898 440 L HN 0.101 nan 8.230 nan 0.000 0.433 441 H N -1.215 117.797 119.070 -0.096 0.000 2.554 441 H HA -0.143 4.413 4.556 -0.000 0.000 0.290 441 H C 2.085 177.346 175.328 -0.113 0.000 1.058 441 H CA 0.940 56.937 56.048 -0.084 0.000 1.224 441 H CB 0.099 29.833 29.762 -0.046 0.000 1.359 441 H HN 0.340 nan 8.280 nan 0.000 0.589 442 M N -0.670 118.893 119.600 -0.063 0.000 2.738 442 M HA -0.031 4.449 4.480 -0.000 0.000 0.256 442 M C 1.954 178.193 176.300 -0.102 0.000 1.253 442 M CA 0.613 55.863 55.300 -0.083 0.000 1.223 442 M CB 0.232 32.787 32.600 -0.076 0.000 1.263 442 M HN 0.018 nan 8.290 nan 0.000 0.521 443 K N 0.321 120.560 120.400 -0.268 0.000 2.107 443 K HA -0.234 4.086 4.320 -0.000 0.000 0.211 443 K C 1.808 178.255 176.600 -0.254 0.000 1.049 443 K CA 2.091 58.140 56.287 -0.397 0.000 0.927 443 K CB -0.625 31.600 32.500 -0.458 0.000 0.714 443 K HN 0.377 nan 8.250 nan 0.000 0.452 444 V N -0.931 118.881 119.914 -0.170 0.000 2.255 444 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 444 V C 2.303 178.341 176.094 -0.093 0.000 1.038 444 V CA 2.412 64.644 62.300 -0.113 0.000 1.008 444 V CB -1.082 30.700 31.823 -0.070 0.000 0.645 444 V HN 0.416 nan 8.190 nan 0.000 0.449 445 E N 0.490 120.645 120.200 -0.075 0.000 1.997 445 E HA -0.177 4.173 4.350 -0.000 0.000 0.201 445 E C 1.384 177.924 176.600 -0.100 0.000 1.011 445 E CA 1.636 57.989 56.400 -0.078 0.000 0.847 445 E CB -1.477 28.178 29.700 -0.076 0.000 0.787 445 E HN 0.977 nan 8.360 nan 0.000 0.472 446 C N 1.494 120.706 119.300 -0.146 0.000 2.689 446 C HA 0.495 4.954 4.460 -0.000 0.000 0.409 446 C C -2.024 172.976 174.990 0.017 0.000 1.293 446 C CA -1.328 57.607 59.018 -0.139 0.000 2.136 446 C CB 0.377 27.803 27.740 -0.524 0.000 2.719 446 C HN 0.433 nan 8.230 nan 0.000 0.644 447 P HA 0.250 nan 4.420 nan 0.000 0.276 447 P C 0.979 178.311 177.300 0.054 0.000 1.235 447 P CA 0.724 63.855 63.100 0.051 0.000 0.772 447 P CB 0.352 32.105 31.700 0.088 0.000 0.871 448 T N 1.742 116.198 114.554 -0.164 0.000 2.755 448 T HA -0.352 3.998 4.350 -0.000 0.000 0.266 448 T C 1.744 176.487 174.700 0.072 0.000 1.041 448 T CA 2.865 64.817 62.100 -0.247 0.000 1.147 448 T CB -1.237 67.523 68.868 -0.181 0.000 0.847 448 T HN 0.418 nan 8.240 nan 0.000 0.478 449 E N 0.694 120.971 120.200 0.129 0.000 2.065 449 E HA -0.028 4.322 4.350 -0.000 0.000 0.201 449 E C 2.006 178.794 176.600 0.312 0.000 1.016 449 E CA 1.610 58.120 56.400 0.183 0.000 0.818 449 E CB -0.934 28.841 29.700 0.125 0.000 0.749 449 E HN 0.766 nan 8.360 nan 0.000 0.453 450 L N -0.295 121.219 121.223 0.485 0.000 2.672 450 L HA 0.267 4.607 4.340 -0.000 0.000 0.236 450 L C -0.352 176.777 176.870 0.432 0.000 1.186 450 L CA -0.462 54.641 54.840 0.437 0.000 0.977 450 L CB 0.079 42.403 42.059 0.442 0.000 1.203 450 L HN 0.136 nan 8.230 nan 0.000 0.448 451 F N 0.564 120.700 119.950 0.310 0.000 2.303 451 F HA 0.386 4.913 4.527 -0.000 0.000 0.368 451 F C -1.831 174.156 175.800 0.311 0.000 1.105 451 F CA -3.393 54.845 58.000 0.396 0.000 1.153 451 F CB -0.079 39.107 39.000 0.311 0.000 1.362 451 F HN -0.190 nan 8.300 nan 0.000 0.511 452 P HA -0.049 nan 4.420 nan 0.000 0.263 452 P C -1.866 175.628 177.300 0.324 0.000 1.175 452 P CA -0.484 62.782 63.100 0.276 0.000 0.761 452 P CB 0.477 32.282 31.700 0.175 0.000 0.794 453 P HA -0.173 nan 4.420 nan 0.000 0.216 453 P C 1.381 178.797 177.300 0.193 0.000 1.150 453 P CA 0.975 64.190 63.100 0.193 0.000 0.843 453 P CB -0.055 31.722 31.700 0.128 0.000 0.787 454 L N -1.948 119.385 121.223 0.184 0.000 2.156 454 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 454 L C 2.128 179.136 176.870 0.230 0.000 1.095 454 L CA 1.546 56.475 54.840 0.148 0.000 0.770 454 L CB -1.379 40.741 42.059 0.102 0.000 0.914 454 L HN -0.117 nan 8.230 nan 0.000 0.439 455 F N -0.038 120.009 119.950 0.160 0.000 2.102 455 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 455 F C 2.066 178.059 175.800 0.323 0.000 1.105 455 F CA 1.745 59.916 58.000 0.285 0.000 1.239 455 F CB -0.623 38.551 39.000 0.290 0.000 0.991 455 F HN 0.057 nan 8.300 nan 0.000 0.474 456 L N -0.196 121.241 121.223 0.358 0.000 2.093 456 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 456 L C 2.292 179.236 176.870 0.122 0.000 1.085 456 L CA 1.591 56.581 54.840 0.249 0.000 0.755 456 L CB -0.819 41.386 42.059 0.243 0.000 0.904 456 L HN 0.147 nan 8.230 nan 0.000 0.435 457 E N -0.267 119.989 120.200 0.094 0.000 2.152 457 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 457 E C 2.282 178.839 176.600 -0.071 0.000 0.983 457 E CA 0.850 57.263 56.400 0.022 0.000 0.818 457 E CB 0.031 29.747 29.700 0.026 0.000 0.758 457 E HN 0.288 nan 8.360 nan 0.000 0.467 458 V N 0.338 120.149 119.914 -0.172 0.000 2.379 458 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 458 V C 1.615 177.365 176.094 -0.574 0.000 1.044 458 V CA 1.560 63.581 62.300 -0.465 0.000 1.036 458 V CB -0.325 30.976 31.823 -0.870 0.000 0.664 458 V HN 0.219 nan 8.190 nan 0.000 0.453 459 F N -0.134 119.674 119.950 -0.236 0.000 2.749 459 F HA 0.495 5.022 4.527 -0.000 0.000 0.300 459 F C 1.101 176.698 175.800 -0.339 0.000 1.103 459 F CA 0.709 58.426 58.000 -0.472 0.000 1.342 459 F CB -0.015 38.332 39.000 -1.089 0.000 1.098 459 F HN 0.283 nan 8.300 nan 0.000 0.586 460 E N 0.000 120.191 120.200 -0.016 0.000 2.725 460 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 460 E CA 0.000 56.428 56.400 0.046 0.000 0.976 460 E CB 0.000 29.714 29.700 0.023 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440