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 2o8y_1_B DATA FIRST_RESID 165 DATA SEQUENCE FHSFSFYELK NVTNNFDERP IXXXGNKXGE GGFGVVYKGY VNNTTVAVKK DATA SEQUENCE LXXXXXXXXX XXKQQFDQEI KVXAKCQHEN LVELLGFSSD GDDLCLVYVY DATA SEQUENCE XPNGSLLDRL SCLDGTPPLS WHXRCKIAQG AANGINFLHE NHHIHRDIKS DATA SEQUENCE ANILLDEAFT AKISDFGLAR ASXXXXQXVX XSRIVGTTAY XAPEALRGEI DATA SEQUENCE TPKSDIYSFG VVLLEIITGL PAVDEHREPQ LLLDIKEEIE DEEKTIEDYI DATA SEQUENCE DKKXNDADST SVEAXYSVAS QCLHEKKNKR PDIKKVQQLL QEXTA 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 165 F HA 0.000 nan 4.527 nan 0.000 0.279 165 F C 0.000 175.848 175.800 0.079 0.000 0.967 165 F CA 0.000 58.087 58.000 0.144 0.000 1.383 165 F CB 0.000 39.151 39.000 0.253 0.000 1.145 166 H N 1.935 121.070 119.070 0.108 0.000 2.790 166 H HA 0.254 4.811 4.556 0.002 0.000 0.358 166 H C -0.380 174.706 175.328 -0.402 0.000 1.103 166 H CA 0.784 56.726 56.048 -0.177 0.000 1.426 166 H CB 1.519 31.081 29.762 -0.335 0.000 1.424 166 H HN 0.370 nan 8.280 nan 0.000 0.599 167 S N 4.589 119.578 115.700 -1.185 0.000 2.422 167 S HA 0.356 4.828 4.470 0.003 0.000 0.308 167 S C -1.042 172.966 174.600 -0.987 0.000 1.097 167 S CA -0.674 56.905 58.200 -1.035 0.000 1.099 167 S CB -0.504 62.314 63.200 -0.636 0.000 0.976 167 S HN 0.416 nan 8.310 nan 0.000 0.471 168 F N 2.480 122.102 119.950 -0.546 0.000 2.378 168 F HA 0.446 4.975 4.527 0.003 0.000 0.325 168 F C 1.156 176.898 175.800 -0.097 0.000 1.097 168 F CA -0.699 57.159 58.000 -0.238 0.000 1.079 168 F CB 1.097 40.042 39.000 -0.092 0.000 1.240 168 F HN 0.478 nan 8.300 nan 0.000 0.519 169 S N 1.982 117.789 115.700 0.178 0.000 2.499 169 S HA 0.079 4.551 4.470 0.003 0.000 0.275 169 S C 1.054 175.764 174.600 0.183 0.000 1.257 169 S CA -0.558 57.745 58.200 0.172 0.000 1.050 169 S CB -0.226 63.073 63.200 0.165 0.000 0.937 169 S HN 0.557 nan 8.310 nan 0.000 0.490 170 F N 6.108 126.067 119.950 0.014 0.000 2.184 170 F HA -0.154 4.375 4.527 0.004 0.000 0.301 170 F C 0.986 176.649 175.800 -0.228 0.000 1.076 170 F CA 1.720 59.654 58.000 -0.110 0.000 1.295 170 F CB -0.484 38.372 39.000 -0.240 0.000 1.026 170 F HN 0.823 nan 8.300 nan 0.000 0.494 171 Y N -0.085 120.118 120.300 -0.162 0.000 2.395 171 Y HA -0.070 4.481 4.550 0.002 0.000 0.293 171 Y C 2.553 178.318 175.900 -0.226 0.000 1.123 171 Y CA 1.309 59.234 58.100 -0.292 0.000 1.227 171 Y CB -0.530 37.860 38.460 -0.117 0.000 1.012 171 Y HN 0.198 nan 8.280 nan 0.000 0.552 172 E N 0.527 120.744 120.200 0.029 0.000 2.107 172 E HA -0.142 4.210 4.350 0.003 0.000 0.191 172 E C 1.904 178.488 176.600 -0.027 0.000 0.982 172 E CA 0.723 57.144 56.400 0.034 0.000 0.809 172 E CB -0.117 29.654 29.700 0.118 0.000 0.756 172 E HN 0.449 nan 8.360 nan 0.000 0.459 173 L N 0.879 122.069 121.223 -0.055 0.000 2.017 173 L HA -0.189 4.152 4.340 0.003 0.000 0.208 173 L C 2.617 179.400 176.870 -0.145 0.000 1.073 173 L CA 1.840 56.656 54.840 -0.039 0.000 0.745 173 L CB -0.541 41.544 42.059 0.043 0.000 0.894 173 L HN 0.138 nan 8.230 nan 0.000 0.432 174 K N -0.442 119.628 120.400 -0.549 0.000 2.365 174 K HA -0.140 4.182 4.320 0.003 0.000 0.199 174 K C 1.698 177.959 176.600 -0.565 0.000 1.045 174 K CA 1.249 56.881 56.287 -1.093 0.000 0.962 174 K CB -0.337 31.166 32.500 -1.662 0.000 0.759 174 K HN 0.233 nan 8.250 nan 0.000 0.469 175 N N 0.718 119.233 118.700 -0.307 0.000 2.333 175 N HA -0.093 4.649 4.740 0.003 0.000 0.178 175 N C 1.221 176.674 175.510 -0.095 0.000 1.018 175 N CA 0.828 53.779 53.050 -0.165 0.000 0.882 175 N CB 0.315 38.751 38.487 -0.085 0.000 0.984 175 N HN 0.190 nan 8.380 nan 0.000 0.434 176 V N 1.384 121.263 119.914 -0.058 0.000 3.623 176 V HA 0.047 4.169 4.120 0.003 0.000 0.271 176 V C 1.267 177.372 176.094 0.019 0.000 1.248 176 V CA 1.555 63.859 62.300 0.006 0.000 1.156 176 V CB -0.378 31.477 31.823 0.054 0.000 0.870 176 V HN 0.547 nan 8.190 nan 0.000 0.453 177 T N -3.643 110.905 114.554 -0.009 0.000 3.132 177 T HA 0.250 4.602 4.350 0.003 0.000 0.274 177 T C 0.555 175.260 174.700 0.008 0.000 1.011 177 T CA 0.258 62.390 62.100 0.054 0.000 0.899 177 T CB -0.473 68.499 68.868 0.173 0.000 1.089 177 T HN 0.357 nan 8.240 nan 0.000 0.543 178 N N 2.798 121.464 118.700 -0.057 0.000 2.756 178 N HA -0.190 4.552 4.740 0.003 0.000 0.248 178 N C -0.176 175.263 175.510 -0.118 0.000 1.062 178 N CA 0.874 53.884 53.050 -0.066 0.000 0.696 178 N CB -2.165 36.316 38.487 -0.010 0.000 0.946 178 N HN 0.808 nan 8.380 nan 0.000 0.548 179 N N -1.326 117.211 118.700 -0.272 0.000 2.782 179 N HA -0.259 4.482 4.740 0.003 0.000 0.251 179 N C -0.998 174.300 175.510 -0.353 0.000 1.101 179 N CA 0.691 53.495 53.050 -0.411 0.000 0.764 179 N CB -1.453 36.907 38.487 -0.210 0.000 1.122 179 N HN 0.579 nan 8.380 nan 0.000 0.561 180 F N -1.254 118.510 119.950 -0.310 0.000 2.744 180 F HA -0.192 4.336 4.527 0.002 0.000 0.377 180 F C 0.442 176.130 175.800 -0.187 0.000 1.069 180 F CA -0.264 57.375 58.000 -0.602 0.000 1.211 180 F CB -0.912 37.663 39.000 -0.709 0.000 1.606 180 F HN 0.150 nan 8.300 nan 0.000 0.781 181 D N 1.873 122.382 120.400 0.181 0.000 2.458 181 D HA 0.002 4.643 4.640 0.003 0.000 0.243 181 D C 1.022 177.539 176.300 0.363 0.000 1.146 181 D CA 0.504 54.636 54.000 0.220 0.000 0.877 181 D CB 1.236 42.127 40.800 0.151 0.000 1.176 181 D HN 0.533 nan 8.370 nan 0.000 0.461 182 E N 3.066 123.421 120.200 0.259 0.000 2.447 182 E HA 0.018 4.370 4.350 0.003 0.000 0.195 182 E C 0.375 177.036 176.600 0.102 0.000 1.028 182 E CA 0.146 56.667 56.400 0.202 0.000 0.876 182 E CB 0.327 30.122 29.700 0.159 0.000 0.885 182 E HN 0.368 nan 8.360 nan 0.000 0.500 183 R N 1.346 121.904 120.500 0.097 0.000 2.822 183 R HA 0.196 4.538 4.340 0.003 0.000 0.277 183 R C -2.027 174.304 176.300 0.051 0.000 1.102 183 R CA -1.232 54.905 56.100 0.062 0.000 1.207 183 R CB -0.367 29.967 30.300 0.057 0.000 1.139 183 R HN 0.135 nan 8.270 nan 0.000 0.557 184 P HA 0.183 nan 4.420 nan 0.000 0.280 184 P C -0.286 177.036 177.300 0.036 0.000 1.272 184 P CA -0.352 62.766 63.100 0.030 0.000 0.819 184 P CB 0.734 32.448 31.700 0.023 0.000 1.122 190 N N 0.646 119.422 118.700 0.127 0.000 2.241 190 N HA 0.082 4.824 4.740 0.003 0.000 0.238 190 N C 0.491 176.103 175.510 0.171 0.000 1.244 190 N CA -0.236 52.903 53.050 0.149 0.000 0.880 190 N CB 1.499 40.094 38.487 0.180 0.000 1.179 190 N HN 0.591 nan 8.380 nan 0.000 0.513 194 E N -0.987 119.138 120.200 -0.125 0.000 2.259 194 E HA 0.676 5.028 4.350 0.003 0.000 0.257 194 E C 0.216 176.722 176.600 -0.157 0.000 0.998 194 E CA -0.264 56.052 56.400 -0.140 0.000 0.866 194 E CB 1.854 31.486 29.700 -0.113 0.000 1.220 194 E HN 1.152 nan 8.360 nan 0.000 0.415 195 G N -1.003 107.681 108.800 -0.192 0.000 5.284 195 G HA2 0.359 4.321 3.960 0.003 0.000 0.236 195 G HA3 0.359 4.321 3.960 0.003 0.000 0.236 195 G C 0.755 175.345 174.900 -0.517 0.000 0.870 195 G CA 0.745 45.668 45.100 -0.296 0.000 0.724 195 G HN 0.751 nan 8.290 nan 0.000 0.336 196 G N 1.540 110.131 108.800 -0.348 0.000 4.430 196 G HA2 -0.348 3.614 3.960 0.003 0.000 0.332 196 G HA3 -0.348 3.614 3.960 0.003 0.000 0.332 196 G C 1.089 175.861 174.900 -0.214 0.000 1.338 196 G CA 1.264 46.163 45.100 -0.334 0.000 1.024 196 G HN 1.225 nan 8.290 nan 0.000 0.750 197 F N 2.592 122.545 119.950 0.006 0.000 2.697 197 F HA 0.588 5.116 4.527 0.003 0.000 0.297 197 F C 1.033 176.845 175.800 0.020 0.000 1.203 197 F CA -0.565 57.444 58.000 0.015 0.000 1.421 197 F CB -0.576 38.439 39.000 0.024 0.000 1.033 197 F HN 1.233 nan 8.300 nan 0.000 0.512 198 G N -0.857 108.026 108.800 0.138 0.000 2.358 198 G HA2 0.420 4.382 3.960 0.003 0.000 0.301 198 G HA3 0.420 4.382 3.960 0.003 0.000 0.301 198 G C -1.850 173.052 174.900 0.003 0.000 1.539 198 G CA -0.777 44.401 45.100 0.130 0.000 0.893 198 G HN 0.117 nan 8.290 nan 0.000 0.636 199 V N -0.245 119.653 119.914 -0.027 0.000 2.834 199 V HA 0.739 4.861 4.120 0.003 0.000 0.313 199 V C 0.115 176.072 176.094 -0.229 0.000 1.060 199 V CA -0.807 61.371 62.300 -0.202 0.000 0.989 199 V CB 1.886 33.486 31.823 -0.370 0.000 1.041 199 V HN 0.732 nan 8.190 nan 0.000 0.459 200 V N 3.170 122.891 119.914 -0.322 0.000 2.350 200 V HA 0.430 4.552 4.120 0.003 0.000 0.285 200 V C -1.046 174.900 176.094 -0.248 0.000 1.014 200 V CA -0.600 61.604 62.300 -0.160 0.000 0.831 200 V CB 0.816 32.611 31.823 -0.048 0.000 1.000 200 V HN 0.709 nan 8.190 nan 0.000 0.433 201 Y N 2.428 122.720 120.300 -0.014 0.000 2.376 201 Y HA 0.465 5.016 4.550 0.001 0.000 0.325 201 Y C 0.522 176.436 175.900 0.024 0.000 1.199 201 Y CA -1.015 57.091 58.100 0.010 0.000 1.206 201 Y CB 1.119 39.588 38.460 0.016 0.000 1.229 201 Y HN 0.435 nan 8.280 nan 0.000 0.480 202 K N 1.733 122.232 120.400 0.166 0.000 2.284 202 K HA 0.512 4.834 4.320 0.003 0.000 0.287 202 K C -0.205 176.419 176.600 0.041 0.000 1.081 202 K CA -0.174 56.137 56.287 0.040 0.000 0.910 202 K CB 0.035 32.515 32.500 -0.033 0.000 1.088 202 K HN 0.957 nan 8.250 nan 0.000 0.478 203 G N 2.511 111.319 108.800 0.012 0.000 2.473 203 G HA2 0.298 4.260 3.960 0.003 0.000 0.321 203 G HA3 0.298 4.260 3.960 0.003 0.000 0.321 203 G C -2.012 172.905 174.900 0.029 0.000 1.200 203 G CA -0.523 44.599 45.100 0.036 0.000 0.963 203 G HN 0.622 nan 8.290 nan 0.000 0.483 204 Y N 1.932 122.199 120.300 -0.055 0.000 2.749 204 Y HA 0.534 5.087 4.550 0.005 0.000 0.343 204 Y C -0.717 175.179 175.900 -0.006 0.000 1.015 204 Y CA -0.938 57.134 58.100 -0.047 0.000 1.270 204 Y CB 1.104 39.533 38.460 -0.052 0.000 1.097 204 Y HN 0.458 nan 8.280 nan 0.000 0.571 205 V N 5.579 125.458 119.914 -0.058 0.000 2.715 205 V HA 0.464 4.585 4.120 0.003 0.000 0.310 205 V C -0.363 175.711 176.094 -0.033 0.000 1.054 205 V CA -0.674 61.651 62.300 0.041 0.000 0.928 205 V CB 1.532 33.428 31.823 0.123 0.000 1.007 205 V HN 0.860 nan 8.190 nan 0.000 0.437 206 N N 4.211 122.936 118.700 0.041 0.000 2.727 206 N HA -0.205 4.537 4.740 0.003 0.000 0.251 206 N C 0.291 175.758 175.510 -0.072 0.000 1.040 206 N CA 1.199 54.256 53.050 0.011 0.000 0.712 206 N CB -1.432 37.074 38.487 0.031 0.000 0.912 206 N HN 0.968 nan 8.380 nan 0.000 0.545 207 N N -1.423 117.246 118.700 -0.053 0.000 2.708 207 N HA -0.206 4.535 4.740 0.003 0.000 0.251 207 N C -1.186 174.077 175.510 -0.411 0.000 1.017 207 N CA 1.886 54.894 53.050 -0.071 0.000 0.742 207 N CB -0.519 38.016 38.487 0.080 0.000 0.943 207 N HN 0.462 nan 8.380 nan 0.000 0.539 208 T N -0.726 113.337 114.554 -0.819 0.000 3.071 208 T HA 0.284 4.636 4.350 0.003 0.000 0.311 208 T C -0.081 174.207 174.700 -0.687 0.000 1.042 208 T CA -0.683 61.083 62.100 -0.556 0.000 1.028 208 T CB 1.539 70.273 68.868 -0.223 0.000 1.068 208 T HN -0.062 nan 8.240 nan 0.000 0.451 209 T N 3.259 117.554 114.554 -0.432 0.000 2.901 209 T HA 0.534 4.886 4.350 0.003 0.000 0.301 209 T C 0.548 175.150 174.700 -0.163 0.000 1.012 209 T CA -0.416 61.519 62.100 -0.275 0.000 1.135 209 T CB 0.387 69.131 68.868 -0.205 0.000 0.936 209 T HN 0.648 nan 8.240 nan 0.000 0.539 210 V N -0.504 119.312 119.914 -0.163 0.000 3.182 210 V HA 1.017 5.139 4.120 0.003 0.000 0.308 210 V C -0.931 175.167 176.094 0.007 0.000 1.240 210 V CA -1.647 60.636 62.300 -0.028 0.000 1.063 210 V CB 1.729 33.509 31.823 -0.071 0.000 1.076 210 V HN 0.981 nan 8.190 nan 0.000 0.446 211 A N 0.813 123.704 122.820 0.117 0.000 2.318 211 A HA 0.857 5.179 4.320 0.003 0.000 0.317 211 A C -0.805 176.865 177.584 0.143 0.000 1.159 211 A CA -0.639 51.499 52.037 0.168 0.000 0.799 211 A CB 1.398 20.554 19.000 0.260 0.000 1.194 211 A HN 1.365 nan 8.150 nan 0.000 0.479 212 V N 2.821 122.811 119.914 0.126 0.000 2.417 212 V HA 0.411 4.533 4.120 0.003 0.000 0.291 212 V C 0.146 176.338 176.094 0.163 0.000 1.024 212 V CA -0.596 61.765 62.300 0.102 0.000 0.861 212 V CB 1.556 33.423 31.823 0.073 0.000 0.985 212 V HN 0.868 nan 8.190 nan 0.000 0.436 213 K N 4.562 125.060 120.400 0.164 0.000 2.316 213 K HA 0.397 4.718 4.320 0.003 0.000 0.267 213 K C -0.349 176.330 176.600 0.132 0.000 1.025 213 K CA -0.608 55.788 56.287 0.182 0.000 0.896 213 K CB 0.819 33.494 32.500 0.292 0.000 1.124 213 K HN 0.656 nan 8.250 nan 0.000 0.451 214 K N 6.703 127.151 120.400 0.080 0.000 2.253 214 K HA 0.247 4.568 4.320 0.003 0.000 0.277 214 K C -0.581 176.062 176.600 0.072 0.000 1.053 214 K CA -0.483 55.801 56.287 -0.004 0.000 0.892 214 K CB 0.540 32.872 32.500 -0.280 0.000 1.102 214 K HN 0.546 nan 8.250 nan 0.000 0.469 228 Q N 0.700 120.495 119.800 -0.009 0.000 1.946 228 Q HA -0.115 4.227 4.340 0.003 0.000 0.199 228 Q C 1.136 177.107 176.000 -0.047 0.000 0.979 228 Q CA 1.530 57.320 55.803 -0.022 0.000 0.834 228 Q CB 0.029 28.746 28.738 -0.035 0.000 0.899 228 Q HN 0.250 nan 8.270 nan 0.000 0.431 229 Q N 0.040 119.765 119.800 -0.124 0.000 2.112 229 Q HA -0.210 4.131 4.340 0.003 0.000 0.206 229 Q C 1.955 177.867 176.000 -0.146 0.000 0.987 229 Q CA 1.494 57.156 55.803 -0.236 0.000 0.858 229 Q CB -0.721 27.654 28.738 -0.605 0.000 0.905 229 Q HN 0.429 nan 8.270 nan 0.000 0.420 230 F N 2.554 122.374 119.950 -0.217 0.000 2.120 230 F HA -0.233 4.295 4.527 0.003 0.000 0.300 230 F C 1.457 177.163 175.800 -0.158 0.000 1.095 230 F CA 1.845 59.745 58.000 -0.167 0.000 1.249 230 F CB -0.055 38.858 39.000 -0.145 0.000 0.995 230 F HN 0.020 nan 8.300 nan 0.000 0.480 231 D N -0.367 119.997 120.400 -0.060 0.000 2.149 231 D HA -0.166 4.476 4.640 0.003 0.000 0.201 231 D C 2.117 178.325 176.300 -0.154 0.000 0.972 231 D CA 1.240 55.156 54.000 -0.140 0.000 0.835 231 D CB -0.500 40.290 40.800 -0.016 0.000 0.966 231 D HN 0.361 nan 8.370 nan 0.000 0.476 232 Q N 1.017 120.755 119.800 -0.103 0.000 2.016 232 Q HA -0.165 4.177 4.340 0.003 0.000 0.200 232 Q C 1.912 177.867 176.000 -0.074 0.000 0.978 232 Q CA 1.760 57.526 55.803 -0.061 0.000 0.833 232 Q CB -0.265 28.452 28.738 -0.034 0.000 0.895 232 Q HN 0.137 nan 8.270 nan 0.000 0.427 233 E N 0.014 120.154 120.200 -0.100 0.000 2.086 233 E HA -0.234 4.117 4.350 0.003 0.000 0.205 233 E C 1.772 178.303 176.600 -0.114 0.000 1.027 233 E CA 2.288 58.652 56.400 -0.060 0.000 0.830 233 E CB -0.465 29.189 29.700 -0.076 0.000 0.751 233 E HN 0.559 nan 8.360 nan 0.000 0.456 234 I N 0.032 120.452 120.570 -0.250 0.000 2.179 234 I HA -0.253 3.918 4.170 0.003 0.000 0.242 234 I C 2.639 178.765 176.117 0.014 0.000 1.088 234 I CA 1.362 62.549 61.300 -0.188 0.000 1.357 234 I CB -0.360 37.393 38.000 -0.411 0.000 1.051 234 I HN 0.131 nan 8.210 nan 0.000 0.409 235 K N 0.739 121.111 120.400 -0.046 0.000 2.057 235 K HA -0.102 4.219 4.320 0.003 0.000 0.207 235 K C 1.029 177.633 176.600 0.007 0.000 1.049 235 K CA 0.861 57.147 56.287 -0.000 0.000 0.931 235 K CB 0.073 32.570 32.500 -0.006 0.000 0.714 235 K HN 0.024 nan 8.250 nan 0.000 0.440 239 K N -0.033 120.355 120.400 -0.019 0.000 2.099 239 K HA 0.180 4.501 4.320 0.003 0.000 0.203 239 K C 0.142 176.778 176.600 0.059 0.000 1.047 239 K CA 1.129 57.426 56.287 0.016 0.000 0.963 239 K CB -0.221 32.313 32.500 0.056 0.000 0.759 239 K HN 0.505 nan 8.250 nan 0.000 0.451 240 C N 2.958 122.268 119.300 0.017 0.000 2.256 240 C HA 0.369 4.831 4.460 0.003 0.000 0.333 240 C C -0.143 174.883 174.990 0.060 0.000 1.183 240 C CA -0.644 58.470 59.018 0.160 0.000 1.692 240 C CB -0.584 27.164 27.740 0.013 0.000 2.274 240 C HN 0.288 nan 8.230 nan 0.000 0.509 241 Q N 3.095 122.926 119.800 0.052 0.000 2.275 241 Q HA 0.481 4.822 4.340 0.003 0.000 0.266 241 Q C -0.671 175.108 176.000 -0.368 0.000 1.002 241 Q CA -0.303 55.432 55.803 -0.112 0.000 0.761 241 Q CB 2.417 31.130 28.738 -0.042 0.000 1.255 241 Q HN 0.870 nan 8.270 nan 0.000 0.446 242 H N 1.080 119.842 119.070 -0.514 0.000 3.017 242 H HA 0.107 4.664 4.556 0.003 0.000 0.346 242 H C -0.135 175.010 175.328 -0.304 0.000 1.286 242 H CA -0.337 55.334 56.048 -0.627 0.000 1.120 242 H CB 2.183 31.216 29.762 -1.215 0.000 1.860 242 H HN 0.820 nan 8.280 nan 0.000 0.542 243 E N 0.983 120.747 120.200 -0.726 0.000 2.209 243 E HA -0.124 4.227 4.350 0.003 0.000 0.196 243 E C -0.007 176.555 176.600 -0.063 0.000 0.993 243 E CA 0.918 57.112 56.400 -0.342 0.000 0.819 243 E CB 0.169 29.630 29.700 -0.398 0.000 0.745 243 E HN 0.388 nan 8.360 nan 0.000 0.477 244 N N 0.271 119.089 118.700 0.197 0.000 2.321 244 N HA 0.164 4.906 4.740 0.003 0.000 0.242 244 N C -0.807 174.770 175.510 0.112 0.000 1.141 244 N CA 0.143 53.276 53.050 0.139 0.000 0.864 244 N CB 0.900 39.471 38.487 0.141 0.000 1.100 244 N HN 0.101 nan 8.380 nan 0.000 0.510 245 L N 0.783 122.067 121.223 0.102 0.000 2.381 245 L HA 0.456 4.797 4.340 0.003 0.000 0.268 245 L C 0.248 177.179 176.870 0.102 0.000 0.997 245 L CA -1.304 53.620 54.840 0.141 0.000 0.818 245 L CB 2.413 44.531 42.059 0.098 0.000 1.310 245 L HN -0.179 nan 8.230 nan 0.000 0.416 246 V N -0.628 119.380 119.914 0.157 0.000 2.655 246 V HA 0.203 4.324 4.120 0.003 0.000 0.300 246 V C 0.027 176.206 176.094 0.141 0.000 1.044 246 V CA -0.589 61.778 62.300 0.111 0.000 1.095 246 V CB 0.370 32.229 31.823 0.060 0.000 0.952 246 V HN 0.836 nan 8.190 nan 0.000 0.485 247 E N 4.508 124.790 120.200 0.136 0.000 2.200 247 E HA 0.528 4.879 4.350 0.003 0.000 0.283 247 E C -0.735 176.000 176.600 0.224 0.000 1.015 247 E CA -0.872 55.620 56.400 0.154 0.000 0.819 247 E CB 1.846 31.611 29.700 0.108 0.000 1.081 247 E HN 0.642 nan 8.360 nan 0.000 0.397 248 L N 4.586 125.912 121.223 0.173 0.000 2.281 248 L HA 0.147 4.489 4.340 0.003 0.000 0.285 248 L C 0.084 176.878 176.870 -0.127 0.000 1.074 248 L CA 0.209 54.991 54.840 -0.097 0.000 0.817 248 L CB 0.497 42.292 42.059 -0.440 0.000 1.168 248 L HN 0.790 nan 8.230 nan 0.000 0.434 249 L N 4.390 125.543 121.223 -0.116 0.000 2.102 249 L HA 0.346 4.687 4.340 0.003 0.000 0.202 249 L C 1.158 178.096 176.870 0.113 0.000 1.076 249 L CA 0.868 55.742 54.840 0.056 0.000 0.761 249 L CB -0.392 41.712 42.059 0.075 0.000 0.921 249 L HN 0.847 nan 8.230 nan 0.000 0.444 250 G N -1.567 107.205 108.800 -0.046 0.000 2.494 250 G HA2 0.440 4.402 3.960 0.003 0.000 0.308 250 G HA3 0.440 4.402 3.960 0.003 0.000 0.308 250 G C -1.841 173.051 174.900 -0.013 0.000 1.263 250 G CA -0.200 44.962 45.100 0.104 0.000 0.840 250 G HN 0.015 nan 8.290 nan 0.000 0.479 251 F N -2.027 117.984 119.950 0.100 0.000 2.779 251 F HA 0.874 5.402 4.527 0.003 0.000 0.316 251 F C -0.638 175.291 175.800 0.215 0.000 1.164 251 F CA -1.205 56.845 58.000 0.082 0.000 0.924 251 F CB 1.777 40.808 39.000 0.051 0.000 1.348 251 F HN 0.713 nan 8.300 nan 0.000 0.467 252 S N 0.241 116.236 115.700 0.491 0.000 2.774 252 S HA 0.433 4.905 4.470 0.003 0.000 0.297 252 S C 0.150 174.949 174.600 0.333 0.000 1.143 252 S CA 0.082 58.478 58.200 0.326 0.000 1.090 252 S CB 0.832 64.199 63.200 0.278 0.000 1.019 252 S HN 1.107 nan 8.310 nan 0.000 0.482 253 S N 3.295 119.206 115.700 0.352 0.000 2.441 253 S HA 0.028 4.500 4.470 0.003 0.000 0.224 253 S C 0.751 175.357 174.600 0.010 0.000 1.043 253 S CA 0.429 58.728 58.200 0.164 0.000 0.948 253 S CB -0.631 62.744 63.200 0.292 0.000 0.810 253 S HN 0.820 nan 8.310 nan 0.000 0.504 254 D N 1.557 121.989 120.400 0.054 0.000 2.223 254 D HA 0.433 5.075 4.640 0.003 0.000 0.250 254 D C 1.286 177.512 176.300 -0.124 0.000 1.287 254 D CA 0.609 54.614 54.000 0.009 0.000 0.977 254 D CB -1.090 39.761 40.800 0.084 0.000 1.177 254 D HN 0.658 nan 8.370 nan 0.000 0.536 255 G N -0.246 108.478 108.800 -0.125 0.000 2.552 255 G HA2 -0.258 3.704 3.960 0.003 0.000 0.265 255 G HA3 -0.258 3.704 3.960 0.003 0.000 0.265 255 G C 0.342 174.925 174.900 -0.527 0.000 1.234 255 G CA 0.883 45.718 45.100 -0.443 0.000 0.944 255 G HN 0.847 nan 8.290 nan 0.000 0.568 256 D N -0.529 119.340 120.400 -0.885 0.000 2.531 256 D HA 0.145 4.787 4.640 0.003 0.000 0.263 256 D C -0.146 175.872 176.300 -0.470 0.000 1.057 256 D CA 0.491 54.190 54.000 -0.502 0.000 0.909 256 D CB 0.262 40.867 40.800 -0.326 0.000 1.236 256 D HN 0.377 nan 8.370 nan 0.000 0.494 257 D N 1.182 121.187 120.400 -0.658 0.000 2.177 257 D HA 0.359 5.001 4.640 0.003 0.000 0.247 257 D C 0.074 176.206 176.300 -0.280 0.000 1.063 257 D CA -0.410 53.400 54.000 -0.316 0.000 0.867 257 D CB 2.319 43.088 40.800 -0.051 0.000 1.168 257 D HN 0.072 nan 8.370 nan 0.000 0.445 258 L N 1.942 123.010 121.223 -0.259 0.000 2.313 258 L HA 0.282 4.624 4.340 0.003 0.000 0.282 258 L C -0.245 176.587 176.870 -0.063 0.000 1.092 258 L CA -0.357 54.255 54.840 -0.381 0.000 0.831 258 L CB 0.400 41.989 42.059 -0.785 0.000 1.159 258 L HN 0.267 nan 8.230 nan 0.000 0.442 259 C N 4.485 123.857 119.300 0.121 0.000 2.493 259 C HA 0.702 5.164 4.460 0.003 0.000 0.326 259 C C 0.046 175.222 174.990 0.311 0.000 1.200 259 C CA -0.852 58.294 59.018 0.214 0.000 1.739 259 C CB 1.563 29.426 27.740 0.204 0.000 2.300 259 C HN 0.623 nan 8.230 nan 0.000 0.500 260 L N 2.171 123.485 121.223 0.151 0.000 2.385 260 L HA 0.690 5.031 4.340 0.003 0.000 0.273 260 L C -0.918 175.795 176.870 -0.261 0.000 0.990 260 L CA -0.490 54.309 54.840 -0.068 0.000 0.821 260 L CB 1.799 43.782 42.059 -0.128 0.000 1.279 260 L HN 0.382 nan 8.230 nan 0.000 0.412 261 V N 2.959 122.610 119.914 -0.439 0.000 2.384 261 V HA 0.457 4.579 4.120 0.003 0.000 0.287 261 V C -0.855 174.964 176.094 -0.459 0.000 1.020 261 V CA -0.588 61.467 62.300 -0.409 0.000 0.850 261 V CB 1.225 32.696 31.823 -0.587 0.000 0.987 261 V HN 0.443 nan 8.190 nan 0.000 0.436 262 Y N 2.226 122.497 120.300 -0.047 0.000 2.621 262 Y HA 0.618 5.169 4.550 0.002 0.000 0.334 262 Y C 0.364 176.276 175.900 0.021 0.000 1.074 262 Y CA -1.152 56.944 58.100 -0.007 0.000 1.149 262 Y CB 1.446 39.920 38.460 0.023 0.000 1.302 262 Y HN 0.336 nan 8.280 nan 0.000 0.501 263 V N 2.020 122.069 119.914 0.224 0.000 2.715 263 V HA -0.080 4.041 4.120 0.003 0.000 0.299 263 V C 0.127 176.333 176.094 0.186 0.000 1.054 263 V CA -0.385 62.007 62.300 0.154 0.000 1.077 263 V CB 0.040 31.926 31.823 0.106 0.000 0.972 263 V HN 0.725 nan 8.190 nan 0.000 0.484 267 N N 0.937 119.381 118.700 -0.426 0.000 2.276 267 N HA 0.337 5.079 4.740 0.003 0.000 0.212 267 N C 1.026 176.418 175.510 -0.196 0.000 1.127 267 N CA 1.233 54.074 53.050 -0.349 0.000 0.834 267 N CB 1.056 39.105 38.487 -0.729 0.000 1.014 267 N HN 0.414 nan 8.380 nan 0.000 0.491 268 G N 1.260 109.945 108.800 -0.192 0.000 2.566 268 G HA2 -0.313 3.649 3.960 0.003 0.000 0.280 268 G HA3 -0.313 3.649 3.960 0.003 0.000 0.280 268 G C -0.016 174.826 174.900 -0.095 0.000 1.225 268 G CA 0.290 45.321 45.100 -0.114 0.000 0.966 268 G HN 0.497 nan 8.290 nan 0.000 0.560 269 S N -1.048 114.618 115.700 -0.057 0.000 2.718 269 S HA 0.664 5.136 4.470 0.003 0.000 0.300 269 S C 1.195 175.789 174.600 -0.010 0.000 1.117 269 S CA 0.251 58.423 58.200 -0.048 0.000 1.002 269 S CB 1.883 65.048 63.200 -0.058 0.000 1.092 269 S HN 1.787 nan 8.310 nan 0.000 0.542 270 L N 0.790 122.008 121.223 -0.007 0.000 2.056 270 L HA 0.106 4.448 4.340 0.003 0.000 0.207 270 L C 2.141 179.024 176.870 0.022 0.000 1.078 270 L CA 1.657 56.508 54.840 0.018 0.000 0.749 270 L CB -1.296 40.769 42.059 0.011 0.000 0.901 270 L HN 0.864 nan 8.230 nan 0.000 0.433 271 L N -0.373 120.856 121.223 0.010 0.000 2.012 271 L HA -0.242 4.100 4.340 0.003 0.000 0.210 271 L C 2.062 178.946 176.870 0.023 0.000 1.073 271 L CA 2.132 56.985 54.840 0.022 0.000 0.748 271 L CB -0.870 41.197 42.059 0.013 0.000 0.891 271 L HN 0.313 nan 8.230 nan 0.000 0.431 272 D N -0.826 119.582 120.400 0.013 0.000 2.144 272 D HA -0.128 4.514 4.640 0.003 0.000 0.200 272 D C 2.269 178.590 176.300 0.035 0.000 0.978 272 D CA 0.826 54.837 54.000 0.018 0.000 0.833 272 D CB -0.142 40.662 40.800 0.006 0.000 0.961 272 D HN 0.300 nan 8.370 nan 0.000 0.470 273 R N 0.245 120.774 120.500 0.048 0.000 2.115 273 R HA 0.082 4.424 4.340 0.003 0.000 0.226 273 R C 2.454 178.785 176.300 0.052 0.000 1.100 273 R CA 0.121 56.264 56.100 0.071 0.000 0.980 273 R CB -0.637 29.736 30.300 0.122 0.000 0.875 273 R HN 0.297 nan 8.270 nan 0.000 0.445 274 L N 1.117 122.366 121.223 0.044 0.000 2.275 274 L HA -0.084 4.258 4.340 0.003 0.000 0.215 274 L C 1.909 178.803 176.870 0.039 0.000 1.119 274 L CA 1.325 56.189 54.840 0.041 0.000 0.790 274 L CB -0.231 41.853 42.059 0.041 0.000 0.919 274 L HN 0.188 nan 8.230 nan 0.000 0.443 275 S N -2.808 112.914 115.700 0.037 0.000 2.540 275 S HA 0.001 4.472 4.470 0.003 0.000 0.218 275 S C 0.992 175.611 174.600 0.031 0.000 0.977 275 S CA -0.127 58.092 58.200 0.033 0.000 0.918 275 S CB -0.369 62.850 63.200 0.031 0.000 0.806 275 S HN 0.406 nan 8.310 nan 0.000 0.496 276 C N 1.269 120.590 119.300 0.035 0.000 4.235 276 C HA -0.134 4.327 4.460 0.003 0.000 0.301 276 C C 0.431 175.441 174.990 0.032 0.000 1.409 276 C CA -0.367 58.672 59.018 0.035 0.000 2.024 276 C CB -3.083 24.675 27.740 0.029 0.000 1.286 276 C HN 0.782 nan 8.230 nan 0.000 0.746 277 L N 1.831 123.073 121.223 0.032 0.000 2.525 277 L HA 0.214 4.556 4.340 0.003 0.000 0.278 277 L C 1.196 178.084 176.870 0.029 0.000 1.218 277 L CA 1.593 56.449 54.840 0.026 0.000 0.878 277 L CB 0.147 42.219 42.059 0.022 0.000 1.127 277 L HN 0.512 nan 8.230 nan 0.000 0.492 278 D N 3.163 123.578 120.400 0.025 0.000 3.079 278 D HA -0.222 4.420 4.640 0.003 0.000 0.214 278 D C 0.996 177.314 176.300 0.029 0.000 1.145 278 D CA 1.313 55.328 54.000 0.027 0.000 0.958 278 D CB -1.376 39.442 40.800 0.029 0.000 1.117 278 D HN 1.210 nan 8.370 nan 0.000 0.416 279 G N -0.786 108.032 108.800 0.029 0.000 2.141 279 G HA2 -0.263 3.699 3.960 0.003 0.000 0.231 279 G HA3 -0.263 3.699 3.960 0.003 0.000 0.231 279 G C 0.447 175.368 174.900 0.035 0.000 0.984 279 G CA 0.985 46.102 45.100 0.029 0.000 0.660 279 G HN 0.975 nan 8.290 nan 0.000 0.525 280 T N -0.123 114.457 114.554 0.044 0.000 2.900 280 T HA 0.535 4.887 4.350 0.003 0.000 0.307 280 T C -1.885 172.842 174.700 0.044 0.000 1.065 280 T CA -0.763 61.370 62.100 0.056 0.000 1.105 280 T CB 1.481 70.397 68.868 0.080 0.000 0.979 280 T HN 0.154 nan 8.240 nan 0.000 0.544 281 P HA 0.351 nan 4.420 nan 0.000 0.275 281 P C -2.442 174.861 177.300 0.005 0.000 1.227 281 P CA -1.484 61.626 63.100 0.017 0.000 0.781 281 P CB -0.739 30.965 31.700 0.007 0.000 0.906 282 P HA 0.051 nan 4.420 nan 0.000 0.267 282 P C -0.440 176.845 177.300 -0.024 0.000 1.201 282 P CA 0.301 63.403 63.100 0.004 0.000 0.775 282 P CB 0.316 32.025 31.700 0.014 0.000 0.854 283 L N 1.624 122.832 121.223 -0.025 0.000 2.305 283 L HA 0.209 4.551 4.340 0.003 0.000 0.281 283 L C 1.094 177.956 176.870 -0.014 0.000 1.085 283 L CA -0.370 54.426 54.840 -0.072 0.000 0.813 283 L CB 0.694 42.713 42.059 -0.067 0.000 1.157 283 L HN 0.486 nan 8.230 nan 0.000 0.436 284 S N 2.368 118.053 115.700 -0.024 0.000 2.600 284 S HA 0.009 4.481 4.470 0.003 0.000 0.265 284 S C 0.911 175.586 174.600 0.125 0.000 1.325 284 S CA -0.639 57.602 58.200 0.068 0.000 1.002 284 S CB 0.765 64.006 63.200 0.069 0.000 0.921 284 S HN 0.857 nan 8.310 nan 0.000 0.554 285 W N 1.725 123.032 121.300 0.011 0.000 2.363 285 W HA -0.139 4.523 4.660 0.002 0.000 0.296 285 W C 1.197 177.736 176.519 0.033 0.000 1.212 285 W CA 1.564 58.919 57.345 0.017 0.000 1.260 285 W CB -0.471 29.005 29.460 0.026 0.000 1.131 285 W HN 0.954 nan 8.180 nan 0.000 0.530 289 C N 2.100 120.999 119.300 -0.667 0.000 2.425 289 C HA -0.001 4.461 4.460 0.003 0.000 0.277 289 C C 2.230 177.026 174.990 -0.324 0.000 1.280 289 C CA 0.757 59.432 59.018 -0.571 0.000 1.744 289 C CB -0.433 26.938 27.740 -0.615 0.000 1.989 289 C HN 0.290 nan 8.230 nan 0.000 0.491 290 K N 0.967 121.172 120.400 -0.325 0.000 2.097 290 K HA 0.060 4.382 4.320 0.003 0.000 0.205 290 K C 1.680 178.204 176.600 -0.127 0.000 1.050 290 K CA 1.158 57.316 56.287 -0.215 0.000 0.938 290 K CB -0.625 31.725 32.500 -0.250 0.000 0.718 290 K HN 0.529 nan 8.250 nan 0.000 0.442 291 I N 0.921 121.414 120.570 -0.128 0.000 2.226 291 I HA -0.273 3.898 4.170 0.003 0.000 0.245 291 I C 2.335 178.442 176.117 -0.016 0.000 1.100 291 I CA 1.198 62.466 61.300 -0.053 0.000 1.374 291 I CB -0.346 37.627 38.000 -0.045 0.000 1.057 291 I HN 0.042 nan 8.210 nan 0.000 0.413 292 A N 0.293 123.084 122.820 -0.049 0.000 1.902 292 A HA -0.258 4.064 4.320 0.003 0.000 0.217 292 A C 2.239 179.897 177.584 0.122 0.000 1.181 292 A CA 1.590 53.657 52.037 0.050 0.000 0.623 292 A CB -0.615 18.344 19.000 -0.068 0.000 0.818 292 A HN 0.487 nan 8.150 nan 0.000 0.443 293 Q N -0.786 119.025 119.800 0.018 0.000 2.050 293 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 293 Q C 2.230 178.239 176.000 0.014 0.000 0.980 293 Q CA 1.231 57.046 55.803 0.020 0.000 0.840 293 Q CB -0.497 28.230 28.738 -0.018 0.000 0.898 293 Q HN 0.660 nan 8.270 nan 0.000 0.424 294 G N 0.849 109.651 108.800 0.004 0.000 2.422 294 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 294 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 294 G C 1.501 176.396 174.900 -0.009 0.000 1.146 294 G CA 0.835 45.940 45.100 0.007 0.000 0.769 294 G HN 0.412 nan 8.290 nan 0.000 0.547 295 A N 0.921 123.739 122.820 -0.003 0.000 1.968 295 A HA 0.404 4.725 4.320 0.003 0.000 0.217 295 A C 2.740 180.156 177.584 -0.281 0.000 1.169 295 A CA 1.918 53.915 52.037 -0.067 0.000 0.638 295 A CB -0.535 18.517 19.000 0.086 0.000 0.812 295 A HN 0.668 nan 8.150 nan 0.000 0.446 296 A N 0.441 123.108 122.820 -0.255 0.000 1.929 296 A HA -0.155 4.167 4.320 0.003 0.000 0.216 296 A C 1.818 179.253 177.584 -0.248 0.000 1.176 296 A CA 1.476 53.268 52.037 -0.409 0.000 0.628 296 A CB -0.765 18.151 19.000 -0.140 0.000 0.816 296 A HN 0.706 nan 8.150 nan 0.000 0.444 297 N N -0.330 118.296 118.700 -0.124 0.000 2.309 297 N HA -0.076 4.666 4.740 0.003 0.000 0.182 297 N C 1.730 177.136 175.510 -0.173 0.000 1.018 297 N CA 0.676 53.679 53.050 -0.079 0.000 0.876 297 N CB -0.169 38.341 38.487 0.040 0.000 0.972 297 N HN 0.502 nan 8.380 nan 0.000 0.434 298 G N 1.211 109.915 108.800 -0.161 0.000 2.396 298 G HA2 -0.103 3.859 3.960 0.003 0.000 0.214 298 G HA3 -0.103 3.859 3.960 0.003 0.000 0.214 298 G C 1.459 176.261 174.900 -0.163 0.000 1.166 298 G CA 0.186 45.193 45.100 -0.155 0.000 0.793 298 G HN 0.156 nan 8.290 nan 0.000 0.533 299 I N 1.190 121.588 120.570 -0.285 0.000 2.286 299 I HA -0.199 3.973 4.170 0.003 0.000 0.248 299 I C 2.639 178.494 176.117 -0.437 0.000 1.115 299 I CA 1.010 62.064 61.300 -0.410 0.000 1.392 299 I CB -0.254 37.385 38.000 -0.602 0.000 1.065 299 I HN 0.231 nan 8.210 nan 0.000 0.418 300 N N 1.393 119.912 118.700 -0.303 0.000 2.120 300 N HA -0.257 4.484 4.740 0.003 0.000 0.188 300 N C 2.115 177.544 175.510 -0.135 0.000 1.024 300 N CA 1.489 54.424 53.050 -0.193 0.000 0.852 300 N CB -0.137 38.279 38.487 -0.119 0.000 1.003 300 N HN 0.261 nan 8.380 nan 0.000 0.424 301 F N 1.893 121.664 119.950 -0.297 0.000 2.102 301 F HA -0.079 4.450 4.527 0.003 0.000 0.298 301 F C 2.278 177.996 175.800 -0.136 0.000 1.105 301 F CA 1.109 58.941 58.000 -0.279 0.000 1.239 301 F CB -0.439 38.237 39.000 -0.541 0.000 0.991 301 F HN -0.016 nan 8.300 nan 0.000 0.474 302 L N -0.498 120.701 121.223 -0.041 0.000 1.989 302 L HA -0.301 4.041 4.340 0.003 0.000 0.211 302 L C 2.581 179.482 176.870 0.051 0.000 1.071 302 L CA 2.033 56.889 54.840 0.026 0.000 0.749 302 L CB -1.232 40.934 42.059 0.178 0.000 0.890 302 L HN 0.255 nan 8.230 nan 0.000 0.431 303 H N -0.479 118.544 119.070 -0.079 0.000 2.387 303 H HA -0.155 4.403 4.556 0.003 0.000 0.299 303 H C 2.178 177.389 175.328 -0.194 0.000 1.090 303 H CA 1.040 57.038 56.048 -0.083 0.000 1.332 303 H CB 0.154 29.887 29.762 -0.048 0.000 1.386 303 H HN 0.440 nan 8.280 nan 0.000 0.516 304 E N 0.799 120.911 120.200 -0.148 0.000 2.153 304 E HA -0.137 4.215 4.350 0.003 0.000 0.194 304 E C 0.675 176.926 176.600 -0.581 0.000 0.988 304 E CA 0.851 57.080 56.400 -0.285 0.000 0.811 304 E CB -0.038 29.496 29.700 -0.276 0.000 0.746 304 E HN 0.467 nan 8.360 nan 0.000 0.466 305 N N 0.701 119.054 118.700 -0.577 0.000 2.378 305 N HA 0.010 4.752 4.740 0.003 0.000 0.243 305 N C -1.137 174.100 175.510 -0.456 0.000 1.137 305 N CA 0.011 52.696 53.050 -0.609 0.000 0.862 305 N CB 0.065 38.281 38.487 -0.453 0.000 1.116 305 N HN 0.138 nan 8.380 nan 0.000 0.499 306 H N -0.390 118.640 119.070 -0.067 0.000 2.527 306 H HA -0.229 4.329 4.556 0.003 0.000 0.321 306 H C -0.494 174.716 175.328 -0.198 0.000 1.092 306 H CA 0.872 56.851 56.048 -0.114 0.000 1.118 306 H CB -2.126 27.548 29.762 -0.147 0.000 1.536 306 H HN 0.512 nan 8.280 nan 0.000 0.407 307 H N -0.167 118.933 119.070 0.050 0.000 2.821 307 H HA 0.581 5.138 4.556 0.003 0.000 0.373 307 H C 0.528 175.948 175.328 0.152 0.000 1.165 307 H CA -0.842 55.261 56.048 0.092 0.000 1.154 307 H CB 1.964 31.783 29.762 0.096 0.000 1.765 307 H HN 0.145 nan 8.280 nan 0.000 0.549 308 I N 2.463 123.197 120.570 0.274 0.000 2.447 308 I HA 0.048 4.220 4.170 0.003 0.000 0.287 308 I C 1.325 177.597 176.117 0.259 0.000 1.023 308 I CA -0.553 60.887 61.300 0.235 0.000 1.083 308 I CB 2.017 40.079 38.000 0.104 0.000 1.245 308 I HN 0.621 nan 8.210 nan 0.000 0.434 309 H N 6.876 126.063 119.070 0.195 0.000 2.326 309 H HA -0.013 4.545 4.556 0.003 0.000 0.301 309 H C 1.008 176.370 175.328 0.057 0.000 1.081 309 H CA 2.037 58.144 56.048 0.098 0.000 1.334 309 H CB 0.444 30.206 29.762 0.001 0.000 1.385 309 H HN 0.633 nan 8.280 nan 0.000 0.504 310 R N -0.761 119.893 120.500 0.256 0.000 3.922 310 R HA -0.172 4.170 4.340 0.003 0.000 0.447 310 R C -0.481 175.936 176.300 0.194 0.000 1.035 310 R CA 1.147 57.352 56.100 0.174 0.000 1.289 310 R CB -1.378 28.978 30.300 0.093 0.000 1.906 310 R HN 0.322 nan 8.270 nan 0.000 0.540 311 D N 0.001 120.629 120.400 0.379 0.000 3.118 311 D HA 0.162 4.804 4.640 0.003 0.000 0.352 311 D C -0.585 175.699 176.300 -0.027 0.000 1.498 311 D CA -0.278 53.833 54.000 0.186 0.000 0.759 311 D CB 0.312 41.202 40.800 0.150 0.000 1.251 311 D HN 0.018 nan 8.370 nan 0.000 0.504 312 I N 2.540 123.022 120.570 -0.147 0.000 2.517 312 I HA 0.143 4.314 4.170 0.003 0.000 0.285 312 I C 0.715 176.618 176.117 -0.356 0.000 1.106 312 I CA 0.615 61.708 61.300 -0.346 0.000 1.402 312 I CB -0.069 37.831 38.000 -0.168 0.000 1.399 312 I HN 0.226 nan 8.210 nan 0.000 0.535 313 K N 2.422 122.546 120.400 -0.460 0.000 2.607 313 K HA 0.294 4.616 4.320 0.003 0.000 0.287 313 K C 0.418 176.807 176.600 -0.351 0.000 0.996 313 K CA -0.537 55.290 56.287 -0.768 0.000 0.876 313 K CB 0.781 32.428 32.500 -1.422 0.000 1.496 313 K HN 0.277 nan 8.250 nan 0.000 0.415 314 S N -0.097 115.492 115.700 -0.184 0.000 2.399 314 S HA -0.180 4.292 4.470 0.003 0.000 0.231 314 S C 1.932 176.481 174.600 -0.085 0.000 1.022 314 S CA 1.091 59.262 58.200 -0.048 0.000 0.983 314 S CB -0.566 62.668 63.200 0.056 0.000 0.803 314 S HN 0.666 nan 8.310 nan 0.000 0.480 315 A N 2.069 124.813 122.820 -0.127 0.000 2.119 315 A HA 0.105 4.426 4.320 0.003 0.000 0.217 315 A C 1.680 179.180 177.584 -0.139 0.000 1.153 315 A CA 0.951 52.920 52.037 -0.113 0.000 0.692 315 A CB -0.386 18.548 19.000 -0.111 0.000 0.799 315 A HN 0.552 nan 8.150 nan 0.000 0.458 316 N N -0.303 118.288 118.700 -0.181 0.000 2.251 316 N HA 0.263 5.004 4.740 0.003 0.000 0.217 316 N C -0.628 174.775 175.510 -0.178 0.000 1.124 316 N CA 0.211 53.150 53.050 -0.185 0.000 0.843 316 N CB 0.499 38.859 38.487 -0.213 0.000 1.024 316 N HN 0.409 nan 8.380 nan 0.000 0.501 317 I N 1.600 122.090 120.570 -0.133 0.000 2.382 317 I HA 0.228 4.399 4.170 0.003 0.000 0.285 317 I C -0.759 175.313 176.117 -0.076 0.000 1.007 317 I CA -0.709 60.533 61.300 -0.096 0.000 1.142 317 I CB 1.224 39.189 38.000 -0.057 0.000 1.289 317 I HN -0.310 nan 8.210 nan 0.000 0.453 318 L N 7.175 128.350 121.223 -0.080 0.000 2.375 318 L HA 0.537 4.879 4.340 0.003 0.000 0.268 318 L C -0.222 176.596 176.870 -0.087 0.000 1.058 318 L CA -0.452 54.333 54.840 -0.091 0.000 0.803 318 L CB 1.271 43.263 42.059 -0.111 0.000 1.212 318 L HN 0.384 nan 8.230 nan 0.000 0.451 319 L N 2.050 123.197 121.223 -0.126 0.000 2.325 319 L HA 0.418 4.760 4.340 0.003 0.000 0.281 319 L C -0.270 176.428 176.870 -0.286 0.000 1.004 319 L CA -0.891 53.851 54.840 -0.163 0.000 0.823 319 L CB 1.606 43.585 42.059 -0.133 0.000 1.236 319 L HN 0.654 nan 8.230 nan 0.000 0.415 320 D N 1.435 121.686 120.400 -0.248 0.000 2.430 320 D HA 0.045 4.686 4.640 0.003 0.000 0.285 320 D C 0.801 176.895 176.300 -0.344 0.000 1.210 320 D CA -0.248 53.593 54.000 -0.264 0.000 1.080 320 D CB 0.568 41.276 40.800 -0.153 0.000 1.134 320 D HN 0.384 nan 8.370 nan 0.000 0.562 321 E N -0.722 119.341 120.200 -0.228 0.000 2.160 321 E HA -0.004 4.348 4.350 0.003 0.000 0.195 321 E C 1.067 177.584 176.600 -0.139 0.000 0.991 321 E CA 1.927 58.218 56.400 -0.182 0.000 0.810 321 E CB -0.442 29.208 29.700 -0.083 0.000 0.742 321 E HN 0.506 nan 8.360 nan 0.000 0.466 322 A N -0.789 121.981 122.820 -0.084 0.000 2.630 322 A HA 0.345 4.666 4.320 0.003 0.000 0.290 322 A C -0.317 177.360 177.584 0.155 0.000 1.267 322 A CA -0.567 51.502 52.037 0.053 0.000 0.950 322 A CB -0.623 18.402 19.000 0.043 0.000 1.144 322 A HN 0.222 nan 8.150 nan 0.000 0.527 323 F N -0.614 119.310 119.950 -0.043 0.000 3.093 323 F HA -0.203 4.325 4.527 0.002 0.000 0.287 323 F C 0.735 176.500 175.800 -0.057 0.000 0.882 323 F CA 1.110 59.079 58.000 -0.051 0.000 1.063 323 F CB -2.360 36.612 39.000 -0.046 0.000 1.097 323 F HN 0.207 nan 8.300 nan 0.000 0.604 324 T N 0.671 115.241 114.554 0.026 0.000 2.884 324 T HA 0.582 4.934 4.350 0.003 0.000 0.298 324 T C 0.593 175.287 174.700 -0.009 0.000 0.998 324 T CA 0.148 62.252 62.100 0.006 0.000 1.124 324 T CB 1.193 70.050 68.868 -0.019 0.000 0.931 324 T HN 0.477 nan 8.240 nan 0.000 0.531 325 A N 4.343 127.164 122.820 0.001 0.000 2.409 325 A HA 0.451 4.772 4.320 0.003 0.000 0.267 325 A C 0.242 177.821 177.584 -0.008 0.000 1.127 325 A CA -0.336 51.699 52.037 -0.003 0.000 0.795 325 A CB 0.211 19.215 19.000 0.007 0.000 1.061 325 A HN 0.630 nan 8.150 nan 0.000 0.502 326 K N 3.751 124.139 120.400 -0.020 0.000 2.502 326 K HA 0.376 4.698 4.320 0.003 0.000 0.254 326 K C -0.890 175.705 176.600 -0.007 0.000 0.947 326 K CA -0.223 56.063 56.287 -0.003 0.000 0.834 326 K CB 1.818 34.309 32.500 -0.014 0.000 1.112 326 K HN 0.692 nan 8.250 nan 0.000 0.427 327 I N 2.387 122.970 120.570 0.021 0.000 2.588 327 I HA -0.025 4.147 4.170 0.003 0.000 0.283 327 I C 1.010 177.149 176.117 0.037 0.000 1.119 327 I CA 0.487 61.771 61.300 -0.027 0.000 1.419 327 I CB 0.748 38.735 38.000 -0.022 0.000 1.394 327 I HN 0.670 nan 8.210 nan 0.000 0.562 328 S N 3.682 119.301 115.700 -0.134 0.000 2.811 328 S HA 0.450 4.922 4.470 0.003 0.000 0.311 328 S C -0.679 173.696 174.600 -0.376 0.000 1.152 328 S CA -0.810 57.307 58.200 -0.139 0.000 0.864 328 S CB 1.961 65.078 63.200 -0.138 0.000 1.226 328 S HN 0.744 nan 8.310 nan 0.000 0.541 329 D N -0.157 120.100 120.400 -0.238 0.000 4.044 329 D HA -0.139 4.503 4.640 0.003 0.000 0.242 329 D C -1.119 174.919 176.300 -0.436 0.000 1.076 329 D CA 0.380 54.290 54.000 -0.151 0.000 1.171 329 D CB -1.046 39.713 40.800 -0.069 0.000 0.866 329 D HN 0.529 nan 8.370 nan 0.000 0.413 330 F N 0.160 120.076 119.950 -0.056 0.000 2.708 330 F HA 0.341 4.869 4.527 0.003 0.000 0.300 330 F C 2.184 177.913 175.800 -0.119 0.000 1.118 330 F CA 0.049 57.940 58.000 -0.182 0.000 1.307 330 F CB 0.752 39.675 39.000 -0.128 0.000 0.986 330 F HN 0.321 nan 8.300 nan 0.000 0.522 331 G N 0.027 108.858 108.800 0.051 0.000 2.559 331 G HA2 -0.066 3.896 3.960 0.003 0.000 0.216 331 G HA3 -0.066 3.896 3.960 0.003 0.000 0.216 331 G C 1.275 176.156 174.900 -0.032 0.000 1.126 331 G CA 0.613 45.692 45.100 -0.035 0.000 0.778 331 G HN 0.425 nan 8.290 nan 0.000 0.543 332 L N -0.050 121.162 121.223 -0.019 0.000 2.858 332 L HA 0.406 4.747 4.340 0.003 0.000 0.251 332 L C 1.506 178.368 176.870 -0.013 0.000 1.149 332 L CA -0.461 54.376 54.840 -0.004 0.000 0.955 332 L CB 0.333 42.408 42.059 0.026 0.000 1.289 332 L HN 0.134 nan 8.230 nan 0.000 0.542 333 A N 1.202 124.002 122.820 -0.034 0.000 2.520 333 A HA 0.362 4.684 4.320 0.003 0.000 0.235 333 A C 0.052 177.709 177.584 0.121 0.000 1.065 333 A CA 0.414 52.478 52.037 0.044 0.000 0.764 333 A CB 0.173 19.243 19.000 0.117 0.000 1.002 333 A HN 0.193 nan 8.150 nan 0.000 0.502 334 R N 0.280 120.880 120.500 0.166 0.000 2.628 334 R HA 0.608 4.950 4.340 0.003 0.000 0.288 334 R C -0.327 176.021 176.300 0.081 0.000 0.980 334 R CA -0.271 55.899 56.100 0.116 0.000 0.891 334 R CB 1.869 32.202 30.300 0.055 0.000 1.188 334 R HN 0.901 nan 8.270 nan 0.000 0.450 335 A N 1.492 124.284 122.820 -0.047 0.000 2.340 335 A HA 0.582 4.904 4.320 0.003 0.000 0.268 335 A C 0.191 177.682 177.584 -0.156 0.000 1.100 335 A CA -0.219 51.635 52.037 -0.305 0.000 0.803 335 A CB 0.489 19.329 19.000 -0.266 0.000 1.043 335 A HN 0.814 nan 8.150 nan 0.000 0.488 347 R N 1.985 122.491 120.500 0.010 0.000 2.332 347 R HA 0.632 4.973 4.340 0.003 0.000 0.306 347 R C -0.859 175.452 176.300 0.019 0.000 1.117 347 R CA -0.646 55.463 56.100 0.015 0.000 1.108 347 R CB 0.093 30.402 30.300 0.016 0.000 1.126 347 R HN 0.328 nan 8.270 nan 0.000 0.548 348 I N 3.959 124.540 120.570 0.018 0.000 2.505 348 I HA 0.043 4.215 4.170 0.003 0.000 0.287 348 I C 0.664 176.800 176.117 0.030 0.000 1.104 348 I CA -0.439 60.874 61.300 0.022 0.000 1.387 348 I CB 0.801 38.811 38.000 0.016 0.000 1.404 348 I HN 0.421 nan 8.210 nan 0.000 0.528 349 V N 3.192 123.128 119.914 0.038 0.000 3.113 349 V HA 1.116 5.238 4.120 0.003 0.000 0.316 349 V C 0.194 176.322 176.094 0.057 0.000 1.125 349 V CA -0.183 62.146 62.300 0.049 0.000 1.026 349 V CB 1.402 33.259 31.823 0.056 0.000 1.080 349 V HN 1.024 nan 8.190 nan 0.000 0.444 350 G N 0.568 109.405 108.800 0.063 0.000 2.331 350 G HA2 0.286 4.247 3.960 0.003 0.000 0.402 350 G HA3 0.286 4.247 3.960 0.003 0.000 0.402 350 G C -0.629 174.313 174.900 0.070 0.000 1.275 350 G CA -0.269 44.873 45.100 0.070 0.000 1.003 350 G HN 1.222 nan 8.290 nan 0.000 0.500 351 T N 1.338 115.948 114.554 0.093 0.000 2.756 351 T HA 0.526 4.877 4.350 0.003 0.000 0.290 351 T C 1.700 176.504 174.700 0.173 0.000 0.985 351 T CA 0.413 62.589 62.100 0.127 0.000 0.955 351 T CB 1.307 70.262 68.868 0.144 0.000 0.930 351 T HN 0.751 nan 8.240 nan 0.000 0.451 352 T N 3.004 117.627 114.554 0.115 0.000 2.620 352 T HA -0.253 4.098 4.350 0.003 0.000 0.267 352 T C 2.374 177.129 174.700 0.092 0.000 1.044 352 T CA 1.719 63.870 62.100 0.086 0.000 1.161 352 T CB -0.405 68.492 68.868 0.049 0.000 0.862 352 T HN 0.745 nan 8.240 nan 0.000 0.438 353 A N 0.042 122.911 122.820 0.081 0.000 2.131 353 A HA 0.055 4.377 4.320 0.003 0.000 0.220 353 A C 0.750 178.243 177.584 -0.151 0.000 1.158 353 A CA 1.016 53.024 52.037 -0.048 0.000 0.665 353 A CB -0.553 18.378 19.000 -0.115 0.000 0.795 353 A HN 0.594 nan 8.150 nan 0.000 0.460 357 P HA -0.201 nan 4.420 nan 0.000 0.214 357 P C 1.459 178.683 177.300 -0.126 0.000 1.163 357 P CA 1.972 64.955 63.100 -0.195 0.000 0.889 357 P CB 0.105 31.716 31.700 -0.149 0.000 0.790 358 E N 0.367 120.494 120.200 -0.122 0.000 2.118 358 E HA -0.213 4.138 4.350 0.003 0.000 0.195 358 E C 1.909 178.477 176.600 -0.054 0.000 0.992 358 E CA 1.945 58.303 56.400 -0.070 0.000 0.804 358 E CB -1.291 28.375 29.700 -0.057 0.000 0.741 358 E HN 0.177 nan 8.360 nan 0.000 0.458 359 A N 1.663 124.445 122.820 -0.063 0.000 1.930 359 A HA -0.019 4.303 4.320 0.003 0.000 0.217 359 A C 2.471 180.044 177.584 -0.019 0.000 1.175 359 A CA 1.109 53.130 52.037 -0.027 0.000 0.627 359 A CB -0.718 18.276 19.000 -0.010 0.000 0.815 359 A HN 0.247 nan 8.150 nan 0.000 0.443 360 L N -1.045 120.157 121.223 -0.034 0.000 2.362 360 L HA -0.094 4.248 4.340 0.003 0.000 0.219 360 L C 2.516 179.376 176.870 -0.016 0.000 1.134 360 L CA 0.853 55.682 54.840 -0.019 0.000 0.807 360 L CB -0.210 41.833 42.059 -0.027 0.000 0.927 360 L HN 0.329 nan 8.230 nan 0.000 0.447 361 R N -0.910 119.577 120.500 -0.022 0.000 2.290 361 R HA 0.170 4.512 4.340 0.003 0.000 0.197 361 R C 1.311 177.605 176.300 -0.011 0.000 0.913 361 R CA 0.667 56.757 56.100 -0.017 0.000 1.040 361 R CB 0.544 30.832 30.300 -0.021 0.000 0.992 361 R HN 0.395 nan 8.270 nan 0.000 0.500 362 G N 0.860 109.654 108.800 -0.009 0.000 2.260 362 G HA2 -0.193 3.769 3.960 0.003 0.000 0.179 362 G HA3 -0.193 3.769 3.960 0.003 0.000 0.179 362 G C -0.149 174.748 174.900 -0.005 0.000 1.002 362 G CA -0.600 44.498 45.100 -0.004 0.000 0.677 362 G HN 0.252 nan 8.290 nan 0.000 0.486 363 E N 0.403 120.596 120.200 -0.011 0.000 2.404 363 E HA 0.432 4.784 4.350 0.003 0.000 0.261 363 E C -0.146 176.451 176.600 -0.005 0.000 1.074 363 E CA 0.043 56.436 56.400 -0.011 0.000 0.917 363 E CB 0.982 30.671 29.700 -0.017 0.000 0.965 363 E HN 0.157 nan 8.360 nan 0.000 0.433 364 I N 2.402 122.968 120.570 -0.006 0.000 2.448 364 I HA 0.208 4.380 4.170 0.003 0.000 0.281 364 I C -0.093 176.018 176.117 -0.011 0.000 1.027 364 I CA -0.111 61.190 61.300 0.000 0.000 1.111 364 I CB 1.030 39.031 38.000 0.001 0.000 1.236 364 I HN 0.435 nan 8.210 nan 0.000 0.452 365 T N 6.794 121.343 114.554 -0.009 0.000 2.942 365 T HA 0.461 4.813 4.350 0.003 0.000 0.327 365 T C -2.285 172.388 174.700 -0.044 0.000 1.360 365 T CA -1.190 60.890 62.100 -0.033 0.000 1.055 365 T CB 2.438 71.288 68.868 -0.030 0.000 1.261 365 T HN 0.303 nan 8.240 nan 0.000 0.485 366 P HA -0.030 nan 4.420 nan 0.000 0.222 366 P C 0.900 178.162 177.300 -0.063 0.000 1.147 366 P CA 0.907 63.830 63.100 -0.295 0.000 0.790 366 P CB 0.127 31.380 31.700 -0.745 0.000 0.780 367 K N -0.087 120.302 120.400 -0.019 0.000 2.280 367 K HA -0.026 4.296 4.320 0.003 0.000 0.202 367 K C 2.186 178.858 176.600 0.120 0.000 1.047 367 K CA 1.140 57.462 56.287 0.059 0.000 0.942 367 K CB -0.313 32.206 32.500 0.031 0.000 0.739 367 K HN 0.112 nan 8.250 nan 0.000 0.457 368 S N 1.120 116.881 115.700 0.102 0.000 2.436 368 S HA -0.065 4.406 4.470 0.003 0.000 0.228 368 S C 1.112 175.838 174.600 0.211 0.000 1.014 368 S CA 0.874 59.155 58.200 0.135 0.000 0.950 368 S CB -0.018 63.229 63.200 0.078 0.000 0.784 368 S HN 0.259 nan 8.310 nan 0.000 0.504 369 D N 1.634 122.164 120.400 0.216 0.000 2.183 369 D HA 0.010 4.652 4.640 0.003 0.000 0.203 369 D C 1.773 178.212 176.300 0.231 0.000 0.969 369 D CA 0.592 54.731 54.000 0.232 0.000 0.842 369 D CB -0.134 40.860 40.800 0.324 0.000 0.957 369 D HN 0.258 nan 8.370 nan 0.000 0.484 370 I N 0.218 120.940 120.570 0.253 0.000 2.252 370 I HA -0.248 3.923 4.170 0.003 0.000 0.245 370 I C 2.247 178.515 176.117 0.252 0.000 1.102 370 I CA 0.892 62.337 61.300 0.241 0.000 1.385 370 I CB -1.183 36.941 38.000 0.207 0.000 1.064 370 I HN 0.058 nan 8.210 nan 0.000 0.414 371 Y N 2.054 122.436 120.300 0.136 0.000 2.114 371 Y HA -0.262 4.289 4.550 0.003 0.000 0.284 371 Y C 2.919 178.892 175.900 0.122 0.000 1.143 371 Y CA 2.188 60.352 58.100 0.106 0.000 1.135 371 Y CB -0.218 38.294 38.460 0.085 0.000 0.980 371 Y HN 0.060 nan 8.280 nan 0.000 0.499 372 S N 0.291 116.190 115.700 0.331 0.000 2.370 372 S HA -0.261 4.210 4.470 0.003 0.000 0.226 372 S C 1.865 176.610 174.600 0.242 0.000 1.033 372 S CA 1.568 59.948 58.200 0.300 0.000 1.011 372 S CB -0.985 62.383 63.200 0.280 0.000 0.852 372 S HN 0.615 nan 8.310 nan 0.000 0.457 373 F N 2.229 122.201 119.950 0.035 0.000 2.161 373 F HA -0.120 4.408 4.527 0.003 0.000 0.300 373 F C 2.385 178.160 175.800 -0.042 0.000 1.089 373 F CA 0.969 58.962 58.000 -0.012 0.000 1.282 373 F CB -0.579 38.404 39.000 -0.029 0.000 1.010 373 F HN 0.305 nan 8.300 nan 0.000 0.485 374 G N -0.164 108.571 108.800 -0.108 0.000 2.440 374 G HA2 -0.263 3.699 3.960 0.003 0.000 0.218 374 G HA3 -0.263 3.699 3.960 0.003 0.000 0.218 374 G C 1.618 176.339 174.900 -0.298 0.000 1.154 374 G CA 1.183 46.113 45.100 -0.283 0.000 0.767 374 G HN 0.324 nan 8.290 nan 0.000 0.552 375 V N 0.404 120.178 119.914 -0.233 0.000 2.427 375 V HA -0.152 3.970 4.120 0.003 0.000 0.248 375 V C 3.009 179.033 176.094 -0.117 0.000 1.051 375 V CA 1.361 63.535 62.300 -0.209 0.000 1.048 375 V CB -0.274 31.408 31.823 -0.234 0.000 0.666 375 V HN 0.251 nan 8.190 nan 0.000 0.456 376 V N -0.197 119.699 119.914 -0.030 0.000 2.343 376 V HA -0.250 3.872 4.120 0.003 0.000 0.247 376 V C 2.300 178.278 176.094 -0.193 0.000 1.051 376 V CA 1.888 64.174 62.300 -0.025 0.000 1.036 376 V CB -0.491 31.332 31.823 0.001 0.000 0.654 376 V HN 0.451 nan 8.190 nan 0.000 0.451 377 L N -0.812 120.177 121.223 -0.389 0.000 2.131 377 L HA -0.167 4.175 4.340 0.003 0.000 0.210 377 L C 2.344 179.119 176.870 -0.157 0.000 1.092 377 L CA 1.343 55.973 54.840 -0.350 0.000 0.759 377 L CB -0.438 41.348 42.059 -0.456 0.000 0.903 377 L HN 0.323 nan 8.230 nan 0.000 0.435 378 L N -0.674 120.457 121.223 -0.153 0.000 2.141 378 L HA -0.173 4.169 4.340 0.003 0.000 0.209 378 L C 2.392 179.238 176.870 -0.040 0.000 1.094 378 L CA 1.149 55.938 54.840 -0.084 0.000 0.763 378 L CB -0.437 41.541 42.059 -0.135 0.000 0.908 378 L HN 0.330 nan 8.230 nan 0.000 0.437 379 E N 0.335 120.508 120.200 -0.046 0.000 2.107 379 E HA -0.161 4.191 4.350 0.003 0.000 0.191 379 E C 2.295 178.910 176.600 0.025 0.000 0.982 379 E CA 0.905 57.303 56.400 -0.003 0.000 0.809 379 E CB 0.040 29.754 29.700 0.023 0.000 0.756 379 E HN 0.482 nan 8.360 nan 0.000 0.459 380 I N 0.996 121.572 120.570 0.010 0.000 2.202 380 I HA -0.266 3.906 4.170 0.003 0.000 0.242 380 I C 2.320 178.521 176.117 0.141 0.000 1.091 380 I CA 1.074 62.397 61.300 0.038 0.000 1.368 380 I CB -0.174 37.809 38.000 -0.029 0.000 1.058 380 I HN 0.108 nan 8.210 nan 0.000 0.410 381 I N 0.475 121.144 120.570 0.165 0.000 2.252 381 I HA -0.252 3.919 4.170 0.003 0.000 0.245 381 I C 2.637 178.844 176.117 0.150 0.000 1.102 381 I CA 2.021 63.465 61.300 0.239 0.000 1.385 381 I CB -0.514 37.608 38.000 0.204 0.000 1.064 381 I HN 0.398 nan 8.210 nan 0.000 0.414 382 T N -2.789 111.829 114.554 0.107 0.000 3.040 382 T HA 0.235 4.587 4.350 0.003 0.000 0.252 382 T C 1.681 176.433 174.700 0.085 0.000 1.064 382 T CA 0.611 62.772 62.100 0.102 0.000 1.110 382 T CB 0.483 69.407 68.868 0.094 0.000 0.921 382 T HN 0.479 nan 8.240 nan 0.000 0.480 383 G N 1.462 110.304 108.800 0.072 0.000 2.162 383 G HA2 -0.205 3.757 3.960 0.003 0.000 0.260 383 G HA3 -0.205 3.757 3.960 0.003 0.000 0.260 383 G C -0.080 174.851 174.900 0.051 0.000 0.976 383 G CA 0.372 45.508 45.100 0.060 0.000 0.655 383 G HN 0.663 nan 8.290 nan 0.000 0.533 384 L N 1.923 123.175 121.223 0.048 0.000 2.343 384 L HA 0.512 4.853 4.340 0.003 0.000 0.275 384 L C -1.423 175.457 176.870 0.017 0.000 1.056 384 L CA -2.374 52.489 54.840 0.039 0.000 0.804 384 L CB 1.269 43.356 42.059 0.047 0.000 1.203 384 L HN -0.059 nan 8.230 nan 0.000 0.440 385 P HA 0.042 nan 4.420 nan 0.000 0.271 385 P C 0.165 177.442 177.300 -0.039 0.000 1.218 385 P CA -0.301 62.806 63.100 0.013 0.000 0.780 385 P CB 1.283 32.998 31.700 0.026 0.000 0.901 386 A N 2.893 125.664 122.820 -0.082 0.000 1.986 386 A HA -0.061 4.261 4.320 0.003 0.000 0.220 386 A C 1.070 178.550 177.584 -0.174 0.000 1.171 386 A CA 1.691 53.579 52.037 -0.249 0.000 0.640 386 A CB -0.571 18.067 19.000 -0.602 0.000 0.811 386 A HN 0.491 nan 8.150 nan 0.000 0.451 387 V N -0.811 119.051 119.914 -0.087 0.000 2.888 387 V HA 0.622 4.743 4.120 0.003 0.000 0.309 387 V C -2.415 173.659 176.094 -0.034 0.000 1.114 387 V CA -0.442 61.821 62.300 -0.062 0.000 0.940 387 V CB 2.394 34.187 31.823 -0.050 0.000 1.021 387 V HN 0.393 nan 8.190 nan 0.000 0.426 388 D N 2.394 122.771 120.400 -0.038 0.000 2.688 388 D HA 0.260 4.901 4.640 0.003 0.000 0.210 388 D C 0.661 176.912 176.300 -0.081 0.000 1.333 388 D CA 0.206 54.184 54.000 -0.036 0.000 0.920 388 D CB 1.711 42.517 40.800 0.011 0.000 1.554 388 D HN 0.728 nan 8.370 nan 0.000 0.579 389 E N 1.906 121.996 120.200 -0.183 0.000 2.338 389 E HA -0.166 4.185 4.350 0.003 0.000 0.197 389 E C 0.118 176.530 176.600 -0.314 0.000 1.007 389 E CA 0.750 56.987 56.400 -0.271 0.000 0.849 389 E CB -0.071 29.414 29.700 -0.359 0.000 0.774 389 E HN 0.449 nan 8.360 nan 0.000 0.506 390 H N 0.872 119.947 119.070 0.007 0.000 2.579 390 H HA 0.435 4.993 4.556 0.003 0.000 0.289 390 H C -0.339 174.996 175.328 0.012 0.000 1.270 390 H CA -0.112 55.941 56.048 0.008 0.000 1.060 390 H CB -0.130 29.637 29.762 0.008 0.000 1.554 390 H HN 0.114 nan 8.280 nan 0.000 0.515 391 R N 0.488 121.032 120.500 0.073 0.000 2.716 391 R HA 0.306 4.647 4.340 0.003 0.000 0.271 391 R C -1.651 174.674 176.300 0.042 0.000 1.028 391 R CA -0.622 55.516 56.100 0.064 0.000 0.883 391 R CB 2.068 32.405 30.300 0.062 0.000 1.250 391 R HN 0.132 nan 8.270 nan 0.000 0.465 392 E N 2.381 122.613 120.200 0.054 0.000 2.281 392 E HA 0.390 4.742 4.350 0.003 0.000 0.266 392 E C -2.524 174.119 176.600 0.072 0.000 0.893 392 E CA -1.771 54.656 56.400 0.045 0.000 0.798 392 E CB 1.739 31.462 29.700 0.039 0.000 1.245 392 E HN 0.369 nan 8.360 nan 0.000 0.410 393 P HA 0.122 nan 4.420 nan 0.000 0.274 393 P C -0.094 177.205 177.300 -0.002 0.000 1.237 393 P CA -0.157 62.949 63.100 0.010 0.000 0.793 393 P CB 1.073 32.766 31.700 -0.012 0.000 0.977 394 Q N -0.260 119.531 119.800 -0.014 0.000 2.297 394 Q HA 0.018 4.360 4.340 0.003 0.000 0.204 394 Q C 0.045 176.019 176.000 -0.043 0.000 0.962 394 Q CA 0.622 56.409 55.803 -0.027 0.000 0.879 394 Q CB -0.040 28.677 28.738 -0.036 0.000 0.947 394 Q HN 0.275 nan 8.270 nan 0.000 0.462 395 L N 1.150 122.343 121.223 -0.050 0.000 2.272 395 L HA 0.082 4.424 4.340 0.003 0.000 0.289 395 L C 0.711 177.521 176.870 -0.099 0.000 1.032 395 L CA -0.077 54.718 54.840 -0.075 0.000 0.810 395 L CB 1.231 43.255 42.059 -0.059 0.000 1.205 395 L HN 0.113 nan 8.230 nan 0.000 0.422 396 L N 4.685 125.827 121.223 -0.134 0.000 2.043 396 L HA -0.213 4.129 4.340 0.003 0.000 0.212 396 L C 2.013 178.776 176.870 -0.180 0.000 1.075 396 L CA 1.947 56.687 54.840 -0.167 0.000 0.752 396 L CB -0.510 41.439 42.059 -0.183 0.000 0.891 396 L HN 0.758 nan 8.230 nan 0.000 0.432 397 L N -3.123 118.001 121.223 -0.166 0.000 2.261 397 L HA -0.125 4.217 4.340 0.003 0.000 0.216 397 L C 1.738 178.543 176.870 -0.108 0.000 1.114 397 L CA 1.760 56.510 54.840 -0.149 0.000 0.777 397 L CB -1.445 40.550 42.059 -0.107 0.000 0.910 397 L HN 0.159 nan 8.230 nan 0.000 0.440 398 D N 0.926 121.270 120.400 -0.093 0.000 2.312 398 D HA -0.037 4.604 4.640 0.003 0.000 0.211 398 D C 2.290 178.539 176.300 -0.085 0.000 0.964 398 D CA 1.529 55.489 54.000 -0.067 0.000 0.877 398 D CB -0.006 40.768 40.800 -0.045 0.000 0.924 398 D HN 0.736 nan 8.370 nan 0.000 0.515 399 I N -0.904 119.569 120.570 -0.162 0.000 2.567 399 I HA -0.167 4.005 4.170 0.003 0.000 0.257 399 I C 2.166 178.226 176.117 -0.097 0.000 1.184 399 I CA 1.028 62.188 61.300 -0.232 0.000 1.451 399 I CB -0.247 37.353 38.000 -0.667 0.000 1.089 399 I HN -0.206 nan 8.210 nan 0.000 0.441 400 K N 1.331 121.699 120.400 -0.052 0.000 2.103 400 K HA -0.232 4.090 4.320 0.003 0.000 0.207 400 K C 1.898 178.516 176.600 0.031 0.000 1.048 400 K CA 2.035 58.342 56.287 0.034 0.000 0.930 400 K CB 0.022 32.495 32.500 -0.045 0.000 0.716 400 K HN 0.327 nan 8.250 nan 0.000 0.444 401 E N 0.886 121.084 120.200 -0.003 0.000 2.072 401 E HA -0.129 4.223 4.350 0.003 0.000 0.191 401 E C 1.764 178.374 176.600 0.017 0.000 0.985 401 E CA 1.291 57.693 56.400 0.003 0.000 0.801 401 E CB 0.022 29.719 29.700 -0.005 0.000 0.750 401 E HN 0.374 nan 8.360 nan 0.000 0.452 402 E N -0.004 120.209 120.200 0.022 0.000 2.110 402 E HA -0.164 4.188 4.350 0.003 0.000 0.193 402 E C 2.048 178.677 176.600 0.048 0.000 0.988 402 E CA 0.933 57.361 56.400 0.046 0.000 0.804 402 E CB -0.135 29.619 29.700 0.090 0.000 0.745 402 E HN 0.288 nan 8.360 nan 0.000 0.458 403 I N 1.090 121.690 120.570 0.049 0.000 2.286 403 I HA -0.230 3.941 4.170 0.003 0.000 0.245 403 I C 2.224 178.357 176.117 0.026 0.000 1.104 403 I CA 1.065 62.381 61.300 0.026 0.000 1.397 403 I CB -0.249 37.749 38.000 -0.004 0.000 1.072 403 I HN 0.084 nan 8.210 nan 0.000 0.417 404 E N 0.867 121.094 120.200 0.044 0.000 2.051 404 E HA -0.219 4.133 4.350 0.003 0.000 0.192 404 E C 0.886 177.497 176.600 0.019 0.000 0.991 404 E CA 1.191 57.611 56.400 0.034 0.000 0.799 404 E CB -0.179 29.537 29.700 0.027 0.000 0.748 404 E HN 0.468 nan 8.360 nan 0.000 0.449 405 D N 0.877 121.287 120.400 0.016 0.000 2.355 405 D HA -0.038 4.604 4.640 0.003 0.000 0.253 405 D C -0.250 176.055 176.300 0.008 0.000 1.187 405 D CA 0.331 54.337 54.000 0.011 0.000 0.900 405 D CB -0.255 40.552 40.800 0.011 0.000 0.915 405 D HN 0.211 nan 8.370 nan 0.000 0.516 406 E N -0.031 120.173 120.200 0.006 0.000 2.551 406 E HA -0.292 4.060 4.350 0.003 0.000 0.251 406 E C 0.695 177.294 176.600 -0.002 0.000 1.210 406 E CA 0.786 57.185 56.400 -0.001 0.000 0.725 406 E CB -0.908 28.789 29.700 -0.004 0.000 1.290 406 E HN 0.676 nan 8.360 nan 0.000 0.413 407 E N 0.110 120.314 120.200 0.007 0.000 2.474 407 E HA 0.230 4.582 4.350 0.003 0.000 0.195 407 E C 0.524 177.129 176.600 0.009 0.000 1.039 407 E CA 0.026 56.430 56.400 0.006 0.000 0.881 407 E CB 0.484 30.192 29.700 0.013 0.000 0.970 407 E HN -0.027 nan 8.360 nan 0.000 0.486 408 K N -0.124 120.285 120.400 0.016 0.000 2.597 408 K HA 0.343 4.665 4.320 0.003 0.000 0.282 408 K C -1.651 174.953 176.600 0.007 0.000 0.975 408 K CA -0.534 55.767 56.287 0.023 0.000 0.867 408 K CB 2.380 34.956 32.500 0.125 0.000 1.465 408 K HN 0.002 nan 8.250 nan 0.000 0.417 409 T N 1.372 115.913 114.554 -0.022 0.000 2.916 409 T HA 0.357 4.709 4.350 0.003 0.000 0.292 409 T C 0.683 175.346 174.700 -0.061 0.000 1.055 409 T CA -0.645 61.416 62.100 -0.065 0.000 1.009 409 T CB 0.912 69.729 68.868 -0.085 0.000 1.118 409 T HN 0.494 nan 8.240 nan 0.000 0.497 410 I N 2.390 122.849 120.570 -0.186 0.000 2.361 410 I HA -0.040 4.132 4.170 0.003 0.000 0.251 410 I C 2.019 178.077 176.117 -0.098 0.000 1.133 410 I CA 1.708 62.878 61.300 -0.218 0.000 1.413 410 I CB -0.299 37.400 38.000 -0.501 0.000 1.073 410 I HN 0.664 nan 8.210 nan 0.000 0.424 411 E N 0.517 120.643 120.200 -0.122 0.000 2.160 411 E HA -0.229 4.122 4.350 0.003 0.000 0.195 411 E C 1.782 178.312 176.600 -0.116 0.000 0.991 411 E CA 1.358 57.690 56.400 -0.114 0.000 0.810 411 E CB -0.548 29.085 29.700 -0.111 0.000 0.742 411 E HN 0.592 nan 8.360 nan 0.000 0.466 412 D N -0.410 119.902 120.400 -0.147 0.000 2.219 412 D HA -0.129 4.513 4.640 0.003 0.000 0.205 412 D C 1.459 177.547 176.300 -0.353 0.000 0.970 412 D CA 0.881 54.722 54.000 -0.265 0.000 0.851 412 D CB -0.124 40.451 40.800 -0.375 0.000 0.943 412 D HN 0.362 nan 8.370 nan 0.000 0.488 413 Y N 0.384 120.637 120.300 -0.078 0.000 2.478 413 Y HA 0.215 4.767 4.550 0.003 0.000 0.261 413 Y C 1.142 177.013 175.900 -0.048 0.000 1.127 413 Y CA -0.473 57.594 58.100 -0.055 0.000 1.288 413 Y CB 0.486 38.918 38.460 -0.047 0.000 1.084 413 Y HN -0.209 nan 8.280 nan 0.000 0.530 414 I N 1.677 122.272 120.570 0.042 0.000 2.826 414 I HA -0.164 4.008 4.170 0.003 0.000 0.295 414 I C 0.434 176.555 176.117 0.008 0.000 1.213 414 I CA 0.259 61.556 61.300 -0.005 0.000 1.436 414 I CB 0.137 38.080 38.000 -0.095 0.000 1.348 414 I HN 0.114 nan 8.210 nan 0.000 0.570 415 D N 6.950 127.372 120.400 0.036 0.000 2.472 415 D HA -0.059 4.583 4.640 0.003 0.000 0.248 415 D C 0.746 177.052 176.300 0.011 0.000 1.174 415 D CA 0.449 54.474 54.000 0.041 0.000 0.883 415 D CB 0.750 41.592 40.800 0.071 0.000 1.149 415 D HN 0.416 nan 8.370 nan 0.000 0.488 416 K N 2.622 123.023 120.400 0.002 0.000 2.487 416 K HA 0.034 4.356 4.320 0.003 0.000 0.192 416 K C 0.720 177.319 176.600 -0.001 0.000 1.027 416 K CA 0.228 56.508 56.287 -0.012 0.000 1.054 416 K CB 0.444 32.932 32.500 -0.020 0.000 0.824 416 K HN 0.312 nan 8.250 nan 0.000 0.510 420 D N 0.330 120.755 120.400 0.040 0.000 2.501 420 D HA 0.228 4.870 4.640 0.003 0.000 0.224 420 D C 0.135 176.482 176.300 0.077 0.000 1.202 420 D CA -0.198 53.843 54.000 0.068 0.000 0.829 420 D CB 0.453 41.320 40.800 0.111 0.000 1.023 420 D HN 0.357 nan 8.370 nan 0.000 0.499 421 A N 1.512 124.295 122.820 -0.062 0.000 2.331 421 A HA 0.459 4.781 4.320 0.003 0.000 0.283 421 A C 0.019 177.383 177.584 -0.366 0.000 1.142 421 A CA -0.552 51.235 52.037 -0.415 0.000 0.812 421 A CB 0.570 19.236 19.000 -0.556 0.000 1.074 421 A HN 0.331 nan 8.150 nan 0.000 0.497 422 D N 1.529 121.673 120.400 -0.426 0.000 2.342 422 D HA 0.227 4.869 4.640 0.003 0.000 0.243 422 D C 0.812 176.962 176.300 -0.250 0.000 1.019 422 D CA -0.026 53.841 54.000 -0.223 0.000 0.864 422 D CB 1.743 42.499 40.800 -0.073 0.000 1.315 422 D HN 0.351 nan 8.370 nan 0.000 0.468 423 S N 2.138 117.737 115.700 -0.168 0.000 2.372 423 S HA -0.236 4.235 4.470 0.003 0.000 0.227 423 S C 1.624 176.173 174.600 -0.085 0.000 1.044 423 S CA 2.434 60.553 58.200 -0.135 0.000 1.050 423 S CB -0.530 62.615 63.200 -0.092 0.000 0.901 423 S HN 0.655 nan 8.310 nan 0.000 0.447 424 T N 1.776 116.307 114.554 -0.039 0.000 2.643 424 T HA -0.112 4.239 4.350 0.003 0.000 0.264 424 T C 2.297 177.032 174.700 0.057 0.000 1.045 424 T CA 2.002 64.109 62.100 0.012 0.000 1.155 424 T CB -0.849 68.037 68.868 0.030 0.000 0.863 424 T HN 0.770 nan 8.240 nan 0.000 0.420 425 S N 1.263 117.023 115.700 0.099 0.000 2.402 425 S HA -0.061 4.411 4.470 0.003 0.000 0.229 425 S C 2.191 176.973 174.600 0.303 0.000 1.021 425 S CA 0.798 59.152 58.200 0.255 0.000 0.974 425 S CB -0.937 62.548 63.200 0.476 0.000 0.800 425 S HN 0.275 nan 8.310 nan 0.000 0.484 426 V N 2.105 122.014 119.914 -0.008 0.000 2.343 426 V HA -0.146 3.976 4.120 0.003 0.000 0.247 426 V C 2.780 178.925 176.094 0.085 0.000 1.051 426 V CA 2.177 64.404 62.300 -0.121 0.000 1.036 426 V CB -0.820 30.725 31.823 -0.464 0.000 0.654 426 V HN 0.512 nan 8.190 nan 0.000 0.451 427 E N -0.110 120.117 120.200 0.045 0.000 2.150 427 E HA -0.019 4.333 4.350 0.003 0.000 0.193 427 E C 1.321 178.013 176.600 0.153 0.000 0.985 427 E CA 0.716 57.172 56.400 0.094 0.000 0.814 427 E CB -0.154 29.567 29.700 0.036 0.000 0.752 427 E HN 0.671 nan 8.360 nan 0.000 0.466 431 S N -0.210 115.504 115.700 0.023 0.000 2.371 431 S HA -0.091 4.380 4.470 0.003 0.000 0.224 431 S C 1.651 176.197 174.600 -0.089 0.000 1.029 431 S CA 1.781 59.970 58.200 -0.018 0.000 0.978 431 S CB -0.511 62.729 63.200 0.067 0.000 0.833 431 S HN 0.274 nan 8.310 nan 0.000 0.466 432 V N 2.337 122.214 119.914 -0.062 0.000 2.307 432 V HA -0.100 4.022 4.120 0.003 0.000 0.245 432 V C 2.964 178.979 176.094 -0.132 0.000 1.045 432 V CA 1.761 64.029 62.300 -0.053 0.000 1.024 432 V CB -1.441 30.373 31.823 -0.015 0.000 0.651 432 V HN 0.611 nan 8.190 nan 0.000 0.449 433 A N -0.450 122.233 122.820 -0.229 0.000 1.883 433 A HA -0.287 4.035 4.320 0.003 0.000 0.217 433 A C 2.579 179.949 177.584 -0.357 0.000 1.186 433 A CA 2.504 54.350 52.037 -0.317 0.000 0.624 433 A CB -0.972 17.802 19.000 -0.375 0.000 0.822 433 A HN 0.502 nan 8.150 nan 0.000 0.444 434 S N -0.857 114.557 115.700 -0.478 0.000 2.359 434 S HA -0.281 4.191 4.470 0.003 0.000 0.224 434 S C 2.182 176.678 174.600 -0.175 0.000 1.035 434 S CA 1.953 59.922 58.200 -0.385 0.000 1.018 434 S CB -0.411 62.556 63.200 -0.388 0.000 0.876 434 S HN 0.676 nan 8.310 nan 0.000 0.448 435 Q N -0.499 119.240 119.800 -0.102 0.000 2.084 435 Q HA -0.102 4.240 4.340 0.003 0.000 0.202 435 Q C 2.558 178.580 176.000 0.037 0.000 0.978 435 Q CA 1.777 57.586 55.803 0.010 0.000 0.844 435 Q CB -0.399 28.353 28.738 0.023 0.000 0.898 435 Q HN 0.644 nan 8.270 nan 0.000 0.426 436 C N 0.220 119.507 119.300 -0.023 0.000 2.422 436 C HA -0.090 4.372 4.460 0.003 0.000 0.279 436 C C 1.928 176.896 174.990 -0.037 0.000 1.305 436 C CA 0.519 59.539 59.018 0.004 0.000 1.757 436 C CB -0.687 27.036 27.740 -0.029 0.000 1.962 436 C HN 0.436 nan 8.230 nan 0.000 0.499 437 L N -0.013 121.108 121.223 -0.170 0.000 2.672 437 L HA 0.123 4.465 4.340 0.003 0.000 0.236 437 L C 0.970 177.903 176.870 0.105 0.000 1.186 437 L CA -0.133 54.529 54.840 -0.297 0.000 0.977 437 L CB -0.852 40.955 42.059 -0.421 0.000 1.203 437 L HN 0.489 nan 8.230 nan 0.000 0.448 438 H N 1.165 120.302 119.070 0.111 0.000 2.897 438 H HA -0.022 4.536 4.556 0.003 0.000 0.347 438 H C 0.690 176.134 175.328 0.193 0.000 1.068 438 H CA 0.368 56.487 56.048 0.118 0.000 1.426 438 H CB 1.249 31.057 29.762 0.076 0.000 1.410 438 H HN 0.207 nan 8.280 nan 0.000 0.597 439 E N 2.438 122.812 120.200 0.291 0.000 2.204 439 E HA -0.070 4.282 4.350 0.003 0.000 0.194 439 E C 0.064 176.800 176.600 0.227 0.000 0.989 439 E CA 0.931 57.464 56.400 0.220 0.000 0.824 439 E CB 0.215 29.981 29.700 0.109 0.000 0.756 439 E HN 0.350 nan 8.360 nan 0.000 0.477 440 K N 1.908 122.543 120.400 0.392 0.000 2.263 440 K HA 0.098 4.420 4.320 0.003 0.000 0.282 440 K C 0.685 177.296 176.600 0.019 0.000 1.089 440 K CA -0.112 56.234 56.287 0.098 0.000 0.907 440 K CB 1.012 33.489 32.500 -0.038 0.000 1.148 440 K HN 0.141 nan 8.250 nan 0.000 0.470 441 K N 1.972 122.385 120.400 0.022 0.000 2.127 441 K HA -0.263 4.059 4.320 0.003 0.000 0.208 441 K C 0.768 177.363 176.600 -0.008 0.000 1.047 441 K CA 2.033 58.333 56.287 0.021 0.000 0.927 441 K CB -0.178 32.324 32.500 0.003 0.000 0.716 441 K HN 0.427 nan 8.250 nan 0.000 0.450 442 N N 0.073 118.748 118.700 -0.041 0.000 2.494 442 N HA -0.038 4.704 4.740 0.003 0.000 0.182 442 N C 1.253 176.705 175.510 -0.096 0.000 1.076 442 N CA 0.326 53.344 53.050 -0.053 0.000 0.908 442 N CB 0.114 38.572 38.487 -0.049 0.000 0.967 442 N HN 0.118 nan 8.380 nan 0.000 0.449 443 K N 0.941 121.228 120.400 -0.189 0.000 2.365 443 K HA 0.147 4.468 4.320 0.003 0.000 0.197 443 K C 0.057 176.553 176.600 -0.174 0.000 1.042 443 K CA 0.253 56.334 56.287 -0.343 0.000 0.987 443 K CB 0.324 32.192 32.500 -1.054 0.000 0.779 443 K HN 0.087 nan 8.250 nan 0.000 0.484 444 R N 1.306 121.778 120.500 -0.046 0.000 2.531 444 R HA 0.192 4.533 4.340 0.003 0.000 0.273 444 R C -2.163 174.161 176.300 0.041 0.000 1.070 444 R CA -1.643 54.488 56.100 0.052 0.000 1.112 444 R CB 0.088 30.456 30.300 0.113 0.000 1.049 444 R HN 0.058 nan 8.270 nan 0.000 0.508 445 P HA 0.065 nan 4.420 nan 0.000 0.276 445 P C -1.272 176.068 177.300 0.067 0.000 1.252 445 P CA -0.540 62.591 63.100 0.052 0.000 0.802 445 P CB 0.655 32.388 31.700 0.055 0.000 1.035 446 D N -0.146 120.290 120.400 0.060 0.000 2.312 446 D HA 0.073 4.714 4.640 0.003 0.000 0.248 446 D C 1.282 177.630 176.300 0.080 0.000 1.086 446 D CA -0.683 53.363 54.000 0.077 0.000 0.948 446 D CB 0.373 41.209 40.800 0.060 0.000 1.162 446 D HN 0.118 nan 8.370 nan 0.000 0.446 447 I N 0.396 121.027 120.570 0.101 0.000 2.182 447 I HA -0.346 3.826 4.170 0.003 0.000 0.248 447 I C 1.953 178.077 176.117 0.013 0.000 1.073 447 I CA 1.876 63.193 61.300 0.029 0.000 1.335 447 I CB -0.326 37.648 38.000 -0.042 0.000 1.031 447 I HN 0.509 nan 8.210 nan 0.000 0.420 448 K N 0.779 121.195 120.400 0.027 0.000 2.063 448 K HA -0.251 4.071 4.320 0.003 0.000 0.208 448 K C 2.155 178.772 176.600 0.029 0.000 1.048 448 K CA 1.899 58.198 56.287 0.020 0.000 0.928 448 K CB -0.394 32.121 32.500 0.024 0.000 0.713 448 K HN 0.275 nan 8.250 nan 0.000 0.442 449 K N -0.139 120.283 120.400 0.037 0.000 2.097 449 K HA -0.039 4.283 4.320 0.003 0.000 0.206 449 K C 1.663 178.292 176.600 0.049 0.000 1.049 449 K CA 1.338 57.649 56.287 0.041 0.000 0.933 449 K CB -0.314 32.211 32.500 0.042 0.000 0.717 449 K HN 0.018 nan 8.250 nan 0.000 0.442 450 V N 1.120 121.070 119.914 0.060 0.000 2.343 450 V HA -0.258 3.863 4.120 0.003 0.000 0.247 450 V C 2.417 178.557 176.094 0.076 0.000 1.051 450 V CA 2.011 64.363 62.300 0.088 0.000 1.036 450 V CB -0.537 31.362 31.823 0.126 0.000 0.654 450 V HN 0.431 nan 8.190 nan 0.000 0.451 451 Q N -0.536 119.289 119.800 0.042 0.000 2.020 451 Q HA -0.275 4.067 4.340 0.003 0.000 0.202 451 Q C 2.447 178.468 176.000 0.036 0.000 0.982 451 Q CA 2.035 57.856 55.803 0.030 0.000 0.838 451 Q CB -0.204 28.540 28.738 0.010 0.000 0.899 451 Q HN 0.684 nan 8.270 nan 0.000 0.423 452 Q N 0.192 120.013 119.800 0.034 0.000 2.077 452 Q HA -0.196 4.145 4.340 0.003 0.000 0.206 452 Q C 2.211 178.234 176.000 0.039 0.000 0.989 452 Q CA 1.336 57.159 55.803 0.034 0.000 0.853 452 Q CB -0.201 28.556 28.738 0.032 0.000 0.907 452 Q HN 0.385 nan 8.270 nan 0.000 0.418 453 L N 0.178 121.428 121.223 0.045 0.000 2.017 453 L HA -0.214 4.128 4.340 0.003 0.000 0.208 453 L C 2.347 179.248 176.870 0.051 0.000 1.073 453 L CA 0.996 55.864 54.840 0.048 0.000 0.745 453 L CB -0.424 41.665 42.059 0.051 0.000 0.894 453 L HN 0.272 nan 8.230 nan 0.000 0.432 454 L N -0.571 120.684 121.223 0.054 0.000 2.141 454 L HA -0.206 4.136 4.340 0.003 0.000 0.209 454 L C 2.753 179.642 176.870 0.031 0.000 1.094 454 L CA 1.005 55.873 54.840 0.046 0.000 0.763 454 L CB -0.483 41.614 42.059 0.063 0.000 0.908 454 L HN 0.431 nan 8.230 nan 0.000 0.437 455 Q N 0.893 120.713 119.800 0.032 0.000 2.046 455 Q HA -0.126 4.215 4.340 0.003 0.000 0.200 455 Q C 0.655 176.674 176.000 0.031 0.000 0.975 455 Q CA 0.907 56.725 55.803 0.026 0.000 0.836 455 Q CB 0.163 28.917 28.738 0.026 0.000 0.896 455 Q HN 0.529 nan 8.270 nan 0.000 0.428 459 A N 0.000 122.849 122.820 0.048 0.000 2.254 459 A HA 0.000 4.322 4.320 0.003 0.000 0.244 459 A CA 0.000 52.062 52.037 0.041 0.000 0.836 459 A CB 0.000 19.023 19.000 0.039 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486