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 3icf_1_B DATA FIRST_RESID 191 DATA SEQUENCE SQEFISKXVN DLFLKGKYLP KKYVAAIISH ADTLFRQEPS XVELENNSTP DATA SEQUENCE DVKISVCGDT HGQFYDVLNL FRKFGKVGPK HTYLFNGDFV DRGSWSCEVA DATA SEQUENCE LLFYCLKILH PNNFFLNRGN HESDNXNKIY GFEDECKYKY SQRIFNXFAQ DATA SEQUENCE SFESLPLATL INNDYLVXHG GLPSDPSATL SDFKNIDRFA QPPRDGAFXE DATA SEQUENCE LLWADPQEAN GXGPSQRXXG HAFGPDITDR FLRNNKLRKI FRSHELRXGG DATA SEQUENCE VQFEQKGKLX TVFSAPNYCD SQGNLGGVIH VVPGHGILQA GRNDDQNLII DATA SEQUENCE ETFEAVEHPD IKPXAY 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 191 S HA 0.000 nan 4.470 nan 0.000 0.327 191 S C 0.000 174.601 174.600 0.002 0.000 1.055 191 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 191 S CB 0.000 63.201 63.200 0.002 0.000 0.593 192 Q N 0.683 120.471 119.800 -0.019 0.000 2.084 192 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 192 Q C 1.645 177.642 176.000 -0.005 0.000 0.978 192 Q CA 2.041 57.837 55.803 -0.011 0.000 0.844 192 Q CB -0.587 28.149 28.738 -0.004 0.000 0.898 192 Q HN 0.819 nan 8.270 nan 0.000 0.426 193 E N -0.061 120.141 120.200 0.003 0.000 2.108 193 E HA -0.204 4.145 4.350 -0.002 0.000 0.203 193 E C 1.571 178.168 176.600 -0.006 0.000 1.022 193 E CA 1.384 57.781 56.400 -0.004 0.000 0.823 193 E CB -0.406 29.299 29.700 0.009 0.000 0.744 193 E HN 0.334 nan 8.360 nan 0.000 0.456 194 F N 0.078 119.965 119.950 -0.105 0.000 2.146 194 F HA -0.095 4.430 4.527 -0.003 0.000 0.298 194 F C 1.857 177.567 175.800 -0.149 0.000 1.096 194 F CA 1.198 59.117 58.000 -0.135 0.000 1.275 194 F CB -0.024 38.897 39.000 -0.132 0.000 1.008 194 F HN -0.014 nan 8.300 nan 0.000 0.480 195 I N -0.876 119.710 120.570 0.028 0.000 2.252 195 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 195 I C 2.485 178.510 176.117 -0.153 0.000 1.102 195 I CA 1.264 62.529 61.300 -0.059 0.000 1.385 195 I CB -0.697 37.291 38.000 -0.021 0.000 1.064 195 I HN 0.024 nan 8.210 nan 0.000 0.414 196 S N 0.360 115.983 115.700 -0.127 0.000 2.368 196 S HA -0.078 4.391 4.470 -0.002 0.000 0.225 196 S C 1.118 175.616 174.600 -0.170 0.000 1.030 196 S CA 1.005 59.131 58.200 -0.124 0.000 0.999 196 S CB -0.094 63.053 63.200 -0.089 0.000 0.844 196 S HN 0.201 nan 8.310 nan 0.000 0.459 200 N N 0.881 119.544 118.700 -0.060 0.000 2.207 200 N HA -0.074 4.665 4.740 -0.002 0.000 0.182 200 N C 0.968 176.459 175.510 -0.031 0.000 1.020 200 N CA 1.745 54.775 53.050 -0.034 0.000 0.858 200 N CB 0.048 38.504 38.487 -0.053 0.000 0.991 200 N HN 0.536 nan 8.380 nan 0.000 0.427 201 D N -0.116 120.232 120.400 -0.088 0.000 2.327 201 D HA 0.058 4.697 4.640 -0.002 0.000 0.205 201 D C 1.532 177.793 176.300 -0.065 0.000 0.989 201 D CA 0.224 54.177 54.000 -0.078 0.000 0.873 201 D CB 0.563 41.294 40.800 -0.115 0.000 0.955 201 D HN 0.093 nan 8.370 nan 0.000 0.515 202 L N -0.949 120.215 121.223 -0.098 0.000 2.675 202 L HA 0.142 4.481 4.340 -0.002 0.000 0.178 202 L C 1.627 178.592 176.870 0.158 0.000 1.135 202 L CA 0.481 55.290 54.840 -0.052 0.000 0.855 202 L CB -0.546 41.379 42.059 -0.222 0.000 1.235 202 L HN -0.178 nan 8.230 nan 0.000 0.499 203 F N 0.165 120.146 119.950 0.053 0.000 2.186 203 F HA -0.052 4.474 4.527 -0.002 0.000 0.299 203 F C 2.286 178.192 175.800 0.177 0.000 1.090 203 F CA 0.925 58.975 58.000 0.084 0.000 1.307 203 F CB -1.040 37.929 39.000 -0.053 0.000 1.019 203 F HN -0.016 nan 8.300 nan 0.000 0.489 204 L N -0.769 120.659 121.223 0.341 0.000 2.478 204 L HA -0.104 4.235 4.340 -0.002 0.000 0.223 204 L C 1.361 178.375 176.870 0.241 0.000 1.140 204 L CA 0.854 55.857 54.840 0.271 0.000 0.842 204 L CB -0.391 41.760 42.059 0.152 0.000 0.953 204 L HN -0.053 nan 8.230 nan 0.000 0.452 205 K N 0.081 120.594 120.400 0.189 0.000 2.397 205 K HA 0.242 4.561 4.320 -0.002 0.000 0.202 205 K C 0.906 177.590 176.600 0.140 0.000 1.022 205 K CA 0.334 56.704 56.287 0.138 0.000 1.141 205 K CB 0.446 32.991 32.500 0.076 0.000 0.857 205 K HN 0.153 nan 8.250 nan 0.000 0.514 206 G N 1.758 110.688 108.800 0.216 0.000 2.295 206 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.287 206 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.287 206 G C -0.550 174.337 174.900 -0.021 0.000 1.055 206 G CA 0.425 45.635 45.100 0.184 0.000 0.922 206 G HN 0.297 nan 8.290 nan 0.000 0.503 207 K N -1.015 119.390 120.400 0.009 0.000 2.281 207 K HA 0.724 5.043 4.320 -0.002 0.000 0.242 207 K C -0.526 176.091 176.600 0.028 0.000 0.971 207 K CA -1.013 55.178 56.287 -0.159 0.000 0.834 207 K CB 1.387 33.866 32.500 -0.035 0.000 1.181 207 K HN 0.144 nan 8.250 nan 0.000 0.435 208 Y N 0.215 120.645 120.300 0.216 0.000 2.496 208 Y HA 0.367 4.916 4.550 -0.002 0.000 0.331 208 Y C 0.348 176.466 175.900 0.364 0.000 1.140 208 Y CA -1.299 57.002 58.100 0.336 0.000 1.166 208 Y CB 0.520 39.033 38.460 0.089 0.000 1.249 208 Y HN 0.236 nan 8.280 nan 0.000 0.479 209 L N 3.882 125.522 121.223 0.694 0.000 2.456 209 L HA 0.210 4.549 4.340 -0.002 0.000 0.272 209 L C -2.078 175.082 176.870 0.483 0.000 1.189 209 L CA -1.636 53.468 54.840 0.441 0.000 0.846 209 L CB 0.482 42.772 42.059 0.385 0.000 1.111 209 L HN 0.371 nan 8.230 nan 0.000 0.475 210 P HA -0.058 nan 4.420 nan 0.000 0.263 210 P C 0.088 177.558 177.300 0.284 0.000 1.175 210 P CA 0.300 63.602 63.100 0.335 0.000 0.761 210 P CB 0.431 32.350 31.700 0.365 0.000 0.794 211 K N 3.087 123.615 120.400 0.213 0.000 2.160 211 K HA -0.233 4.086 4.320 -0.002 0.000 0.206 211 K C 1.849 178.456 176.600 0.010 0.000 1.047 211 K CA 1.793 58.149 56.287 0.115 0.000 0.930 211 K CB -0.107 32.459 32.500 0.109 0.000 0.720 211 K HN 0.551 nan 8.250 nan 0.000 0.450 212 K N -0.126 120.254 120.400 -0.034 0.000 2.097 212 K HA -0.180 4.139 4.320 -0.002 0.000 0.206 212 K C 1.611 178.094 176.600 -0.195 0.000 1.049 212 K CA 1.527 57.717 56.287 -0.161 0.000 0.933 212 K CB -0.363 31.979 32.500 -0.263 0.000 0.717 212 K HN 0.165 nan 8.250 nan 0.000 0.442 213 Y N 1.636 121.970 120.300 0.056 0.000 2.184 213 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 213 Y C 2.569 178.495 175.900 0.043 0.000 1.129 213 Y CA 0.788 58.939 58.100 0.085 0.000 1.144 213 Y CB -0.202 38.384 38.460 0.210 0.000 0.995 213 Y HN -0.187 nan 8.280 nan 0.000 0.513 214 V N 0.215 120.211 119.914 0.137 0.000 2.278 214 V HA -0.418 3.700 4.120 -0.002 0.000 0.251 214 V C 2.503 178.529 176.094 -0.113 0.000 1.062 214 V CA 1.989 64.257 62.300 -0.053 0.000 1.038 214 V CB -1.419 30.211 31.823 -0.321 0.000 0.646 214 V HN 0.504 nan 8.190 nan 0.000 0.447 215 A N -0.133 122.620 122.820 -0.111 0.000 1.877 215 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 215 A C 2.462 180.006 177.584 -0.066 0.000 1.186 215 A CA 2.273 54.238 52.037 -0.120 0.000 0.620 215 A CB -0.967 17.971 19.000 -0.103 0.000 0.822 215 A HN 0.616 nan 8.150 nan 0.000 0.443 216 A N -0.164 122.635 122.820 -0.035 0.000 1.892 216 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 216 A C 2.155 179.767 177.584 0.046 0.000 1.188 216 A CA 1.758 53.790 52.037 -0.009 0.000 0.631 216 A CB -0.661 18.333 19.000 -0.010 0.000 0.822 216 A HN 0.508 nan 8.150 nan 0.000 0.447 217 I N -0.599 120.018 120.570 0.077 0.000 2.163 217 I HA -0.247 3.922 4.170 -0.002 0.000 0.240 217 I C 2.340 178.554 176.117 0.161 0.000 1.081 217 I CA 1.438 62.814 61.300 0.126 0.000 1.353 217 I CB -0.293 37.816 38.000 0.182 0.000 1.054 217 I HN 0.299 nan 8.210 nan 0.000 0.407 218 I N -0.275 120.361 120.570 0.110 0.000 2.208 218 I HA -0.345 3.824 4.170 -0.002 0.000 0.245 218 I C 2.724 178.885 176.117 0.074 0.000 1.097 218 I CA 1.550 62.939 61.300 0.149 0.000 1.363 218 I CB -0.352 37.539 38.000 -0.181 0.000 1.051 218 I HN 0.199 nan 8.210 nan 0.000 0.413 219 S N -0.704 115.009 115.700 0.022 0.000 2.383 219 S HA -0.257 4.212 4.470 -0.002 0.000 0.227 219 S C 2.101 176.737 174.600 0.060 0.000 1.026 219 S CA 1.337 59.546 58.200 0.016 0.000 0.981 219 S CB -0.408 62.779 63.200 -0.021 0.000 0.818 219 S HN 0.558 nan 8.310 nan 0.000 0.472 220 H N -0.201 118.836 119.070 -0.054 0.000 2.395 220 H HA 0.124 4.680 4.556 -0.001 0.000 0.299 220 H C 2.237 177.491 175.328 -0.123 0.000 1.070 220 H CA 0.843 56.842 56.048 -0.082 0.000 1.356 220 H CB -0.188 29.522 29.762 -0.088 0.000 1.401 220 H HN 0.507 nan 8.280 nan 0.000 0.524 221 A N 0.746 123.524 122.820 -0.070 0.000 1.877 221 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 221 A C 2.058 179.549 177.584 -0.156 0.000 1.186 221 A CA 1.975 53.840 52.037 -0.286 0.000 0.620 221 A CB -0.822 17.919 19.000 -0.431 0.000 0.822 221 A HN 0.665 nan 8.150 nan 0.000 0.443 222 D N -1.236 119.163 120.400 -0.001 0.000 2.106 222 D HA -0.158 4.481 4.640 -0.002 0.000 0.191 222 D C 1.921 178.291 176.300 0.116 0.000 0.997 222 D CA 2.235 56.312 54.000 0.130 0.000 0.834 222 D CB -0.162 40.694 40.800 0.093 0.000 0.956 222 D HN 0.353 nan 8.370 nan 0.000 0.448 223 T N 0.224 114.813 114.554 0.058 0.000 2.635 223 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 223 T C 1.999 176.719 174.700 0.033 0.000 1.040 223 T CA 1.363 63.490 62.100 0.046 0.000 1.156 223 T CB -0.465 68.429 68.868 0.043 0.000 0.863 223 T HN 0.163 nan 8.240 nan 0.000 0.430 224 L N -0.277 120.920 121.223 -0.042 0.000 1.971 224 L HA -0.139 4.200 4.340 -0.002 0.000 0.215 224 L C 2.383 179.191 176.870 -0.104 0.000 1.072 224 L CA 1.806 56.552 54.840 -0.157 0.000 0.758 224 L CB -0.788 41.031 42.059 -0.400 0.000 0.889 224 L HN 0.263 nan 8.230 nan 0.000 0.433 225 F N -0.436 119.551 119.950 0.062 0.000 2.269 225 F HA -0.171 4.355 4.527 -0.002 0.000 0.301 225 F C 2.693 178.606 175.800 0.187 0.000 1.082 225 F CA 0.837 58.911 58.000 0.124 0.000 1.360 225 F CB -0.284 38.792 39.000 0.127 0.000 1.041 225 F HN -0.034 nan 8.300 nan 0.000 0.512 226 R N -0.006 120.691 120.500 0.328 0.000 2.189 226 R HA -0.102 4.237 4.340 -0.002 0.000 0.218 226 R C 1.783 178.210 176.300 0.211 0.000 1.074 226 R CA 0.727 57.002 56.100 0.291 0.000 0.991 226 R CB -0.302 30.056 30.300 0.097 0.000 0.883 226 R HN 0.384 nan 8.270 nan 0.000 0.457 227 Q N 0.187 120.081 119.800 0.157 0.000 2.472 227 Q HA -0.016 4.323 4.340 -0.002 0.000 0.208 227 Q C -0.259 175.838 176.000 0.162 0.000 0.958 227 Q CA 0.657 56.533 55.803 0.123 0.000 0.932 227 Q CB 0.383 29.168 28.738 0.077 0.000 1.007 227 Q HN 0.308 nan 8.270 nan 0.000 0.508 228 E N 1.424 121.759 120.200 0.225 0.000 2.231 228 E HA 0.216 4.565 4.350 -0.002 0.000 0.277 228 E C -2.323 174.399 176.600 0.203 0.000 0.999 228 E CA -2.231 54.303 56.400 0.222 0.000 0.827 228 E CB 1.004 30.877 29.700 0.289 0.000 1.101 228 E HN 0.018 nan 8.360 nan 0.000 0.393 229 P HA 0.038 nan 4.420 nan 0.000 0.274 229 P C -0.314 177.022 177.300 0.059 0.000 1.246 229 P CA -0.302 62.859 63.100 0.102 0.000 0.795 229 P CB 0.793 32.537 31.700 0.073 0.000 1.006 233 E N 3.280 123.431 120.200 -0.081 0.000 2.165 233 E HA 0.721 5.070 4.350 -0.002 0.000 0.266 233 E C -1.584 174.937 176.600 -0.132 0.000 0.889 233 E CA -0.756 55.591 56.400 -0.088 0.000 0.756 233 E CB 2.367 32.040 29.700 -0.045 0.000 1.131 233 E HN 0.302 nan 8.360 nan 0.000 0.411 234 L N 2.869 124.004 121.223 -0.147 0.000 2.354 234 L HA 0.487 4.826 4.340 -0.002 0.000 0.269 234 L C -0.849 175.979 176.870 -0.070 0.000 1.005 234 L CA -0.793 53.948 54.840 -0.165 0.000 0.819 234 L CB 1.684 43.590 42.059 -0.255 0.000 1.311 234 L HN 0.611 nan 8.230 nan 0.000 0.423 235 E N 0.502 120.682 120.200 -0.035 0.000 2.352 235 E HA 0.474 4.823 4.350 -0.002 0.000 0.280 235 E C -0.823 175.789 176.600 0.021 0.000 0.930 235 E CA -0.702 55.696 56.400 -0.002 0.000 0.765 235 E CB 1.136 30.831 29.700 -0.008 0.000 1.219 235 E HN 0.377 nan 8.360 nan 0.000 0.434 236 N N 1.827 120.548 118.700 0.035 0.000 2.170 236 N HA 0.110 4.849 4.740 -0.002 0.000 0.222 236 N C -0.194 175.340 175.510 0.041 0.000 1.218 236 N CA -0.178 52.897 53.050 0.043 0.000 0.889 236 N CB -0.322 38.194 38.487 0.049 0.000 1.083 236 N HN 0.506 nan 8.380 nan 0.000 0.520 237 N N 0.791 119.510 118.700 0.032 0.000 2.069 237 N HA -0.206 4.533 4.740 -0.002 0.000 0.191 237 N C 1.516 177.039 175.510 0.022 0.000 1.031 237 N CA 2.228 55.292 53.050 0.024 0.000 0.852 237 N CB -0.065 38.427 38.487 0.009 0.000 1.018 237 N HN 0.436 nan 8.380 nan 0.000 0.423 238 S N -0.502 115.210 115.700 0.021 0.000 2.461 238 S HA -0.044 4.425 4.470 -0.002 0.000 0.228 238 S C 0.812 175.429 174.600 0.028 0.000 1.005 238 S CA 0.783 58.996 58.200 0.021 0.000 0.942 238 S CB -0.370 62.841 63.200 0.018 0.000 0.776 238 S HN 0.312 nan 8.310 nan 0.000 0.514 239 T N -0.201 114.374 114.554 0.034 0.000 3.154 239 T HA 0.494 4.843 4.350 -0.002 0.000 0.381 239 T C -1.909 172.816 174.700 0.042 0.000 1.368 239 T CA -1.926 60.197 62.100 0.039 0.000 1.155 239 T CB 1.535 70.430 68.868 0.045 0.000 1.120 239 T HN -0.017 nan 8.240 nan 0.000 0.570 240 P HA -0.165 nan 4.420 nan 0.000 0.214 240 P C 0.820 178.152 177.300 0.053 0.000 1.163 240 P CA 1.558 64.694 63.100 0.060 0.000 0.889 240 P CB -0.002 31.739 31.700 0.068 0.000 0.790 241 D N -0.637 119.780 120.400 0.029 0.000 2.352 241 D HA 0.058 4.697 4.640 -0.002 0.000 0.236 241 D C -0.002 176.294 176.300 -0.006 0.000 1.148 241 D CA -0.262 53.737 54.000 -0.002 0.000 0.844 241 D CB -0.886 39.908 40.800 -0.009 0.000 0.933 241 D HN -0.010 nan 8.370 nan 0.000 0.507 242 V N 0.654 120.576 119.914 0.012 0.000 2.364 242 V HA 0.163 4.282 4.120 -0.002 0.000 0.272 242 V C 0.444 176.527 176.094 -0.018 0.000 1.036 242 V CA -1.081 61.229 62.300 0.016 0.000 0.880 242 V CB 1.116 32.973 31.823 0.056 0.000 0.991 242 V HN 0.107 nan 8.190 nan 0.000 0.460 243 K N 5.468 125.809 120.400 -0.099 0.000 2.234 243 K HA 0.530 4.849 4.320 -0.002 0.000 0.282 243 K C -0.891 175.650 176.600 -0.098 0.000 1.039 243 K CA -0.469 55.711 56.287 -0.180 0.000 0.928 243 K CB 0.749 32.970 32.500 -0.465 0.000 1.039 243 K HN 0.627 nan 8.250 nan 0.000 0.470 244 I N 3.168 123.712 120.570 -0.043 0.000 2.339 244 I HA 0.124 4.293 4.170 -0.002 0.000 0.290 244 I C -0.369 175.692 176.117 -0.093 0.000 0.994 244 I CA -0.466 60.824 61.300 -0.016 0.000 1.191 244 I CB 1.930 39.941 38.000 0.019 0.000 1.343 244 I HN 0.535 nan 8.210 nan 0.000 0.458 245 S N 5.197 120.779 115.700 -0.196 0.000 2.475 245 S HA 0.575 5.043 4.470 -0.002 0.000 0.298 245 S C -0.328 174.061 174.600 -0.353 0.000 1.119 245 S CA -0.651 57.326 58.200 -0.372 0.000 1.085 245 S CB 2.046 64.872 63.200 -0.623 0.000 1.028 245 S HN 0.285 nan 8.310 nan 0.000 0.489 246 V N 2.540 122.230 119.914 -0.374 0.000 2.417 246 V HA 0.465 4.584 4.120 -0.002 0.000 0.291 246 V C -0.194 175.649 176.094 -0.419 0.000 1.024 246 V CA -0.580 61.524 62.300 -0.327 0.000 0.861 246 V CB 0.955 32.667 31.823 -0.185 0.000 0.985 246 V HN 1.020 nan 8.190 nan 0.000 0.436 247 C N 3.179 122.173 119.300 -0.509 0.000 2.719 247 C HA 0.951 5.410 4.460 -0.002 0.000 0.327 247 C C 1.062 175.886 174.990 -0.276 0.000 1.238 247 C CA -0.303 58.428 59.018 -0.479 0.000 1.727 247 C CB 1.615 28.847 27.740 -0.848 0.000 2.256 247 C HN 1.049 nan 8.230 nan 0.000 0.489 248 G N 0.106 108.833 108.800 -0.120 0.000 2.890 248 G HA2 0.504 4.463 3.960 -0.002 0.000 0.189 248 G HA3 0.504 4.463 3.960 -0.002 0.000 0.189 248 G C -1.137 173.746 174.900 -0.028 0.000 1.342 248 G CA -0.320 44.756 45.100 -0.040 0.000 1.026 248 G HN 0.736 nan 8.290 nan 0.000 0.579 249 D N -0.123 120.175 120.400 -0.171 0.000 2.548 249 D HA 0.256 4.895 4.640 -0.002 0.000 0.231 249 D C 1.284 177.397 176.300 -0.311 0.000 1.142 249 D CA 1.208 54.993 54.000 -0.359 0.000 0.866 249 D CB 1.030 41.487 40.800 -0.572 0.000 1.190 249 D HN 0.426 nan 8.370 nan 0.000 0.469 250 T N -2.602 111.873 114.554 -0.133 0.000 2.992 250 T HA -0.014 4.335 4.350 -0.002 0.000 0.255 250 T C 0.405 175.183 174.700 0.129 0.000 0.938 250 T CA -0.336 61.803 62.100 0.066 0.000 0.895 250 T CB -0.030 68.970 68.868 0.221 0.000 1.221 250 T HN 0.487 nan 8.240 nan 0.000 0.512 251 H N 2.307 121.424 119.070 0.077 0.000 2.415 251 H HA -0.152 4.403 4.556 -0.002 0.000 0.323 251 H C 1.530 176.933 175.328 0.125 0.000 1.035 251 H CA 1.123 57.220 56.048 0.082 0.000 1.098 251 H CB -1.831 28.030 29.762 0.167 0.000 1.575 251 H HN 0.982 nan 8.280 nan 0.000 0.387 252 G N 1.291 110.203 108.800 0.187 0.000 2.283 252 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.280 252 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.280 252 G C 0.324 175.419 174.900 0.326 0.000 1.029 252 G CA 0.581 45.806 45.100 0.208 0.000 0.840 252 G HN 0.643 nan 8.290 nan 0.000 0.505 253 Q N -0.755 119.215 119.800 0.282 0.000 2.771 253 Q HA 0.435 4.774 4.340 -0.002 0.000 0.239 253 Q C 1.150 177.293 176.000 0.239 0.000 1.231 253 Q CA -0.940 55.033 55.803 0.285 0.000 1.056 253 Q CB 0.140 29.028 28.738 0.250 0.000 1.284 253 Q HN 0.378 nan 8.270 nan 0.000 0.558 254 F N 0.683 120.671 119.950 0.064 0.000 2.126 254 F HA -0.277 4.249 4.527 -0.001 0.000 0.299 254 F C 1.008 176.713 175.800 -0.157 0.000 1.096 254 F CA 1.716 59.662 58.000 -0.091 0.000 1.255 254 F CB 0.059 38.950 39.000 -0.181 0.000 0.997 254 F HN 0.483 nan 8.300 nan 0.000 0.479 255 Y N 0.116 120.253 120.300 -0.270 0.000 2.352 255 Y HA -0.190 4.359 4.550 -0.002 0.000 0.292 255 Y C 2.322 178.132 175.900 -0.150 0.000 1.136 255 Y CA 1.282 59.208 58.100 -0.290 0.000 1.227 255 Y CB -0.370 37.952 38.460 -0.230 0.000 0.991 255 Y HN 0.062 nan 8.280 nan 0.000 0.545 256 D N -0.859 119.601 120.400 0.100 0.000 2.183 256 D HA -0.109 4.530 4.640 -0.002 0.000 0.205 256 D C 2.347 178.678 176.300 0.053 0.000 0.962 256 D CA 0.897 54.996 54.000 0.165 0.000 0.849 256 D CB -0.366 40.619 40.800 0.309 0.000 0.978 256 D HN 0.128 nan 8.370 nan 0.000 0.488 257 V N 1.790 121.703 119.914 -0.003 0.000 2.282 257 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 257 V C 2.702 178.692 176.094 -0.174 0.000 1.057 257 V CA 1.342 63.583 62.300 -0.099 0.000 1.032 257 V CB -0.543 31.255 31.823 -0.042 0.000 0.645 257 V HN 0.216 nan 8.190 nan 0.000 0.447 258 L N -0.097 120.985 121.223 -0.235 0.000 2.017 258 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 258 L C 2.468 179.273 176.870 -0.107 0.000 1.073 258 L CA 2.178 56.904 54.840 -0.189 0.000 0.745 258 L CB -0.764 41.001 42.059 -0.490 0.000 0.894 258 L HN 0.441 nan 8.230 nan 0.000 0.432 259 N N 0.665 119.283 118.700 -0.138 0.000 2.084 259 N HA -0.236 4.503 4.740 -0.002 0.000 0.190 259 N C 1.934 177.284 175.510 -0.268 0.000 1.030 259 N CA 1.143 54.116 53.050 -0.129 0.000 0.849 259 N CB -0.236 38.229 38.487 -0.037 0.000 1.012 259 N HN 0.236 nan 8.380 nan 0.000 0.423 260 L N -0.881 120.093 121.223 -0.415 0.000 2.051 260 L HA -0.211 4.128 4.340 -0.002 0.000 0.214 260 L C 1.540 178.211 176.870 -0.331 0.000 1.076 260 L CA 1.516 55.965 54.840 -0.652 0.000 0.758 260 L CB -0.345 41.304 42.059 -0.683 0.000 0.890 260 L HN 0.149 nan 8.230 nan 0.000 0.433 261 F N -0.151 119.721 119.950 -0.130 0.000 2.325 261 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 261 F C 2.725 178.472 175.800 -0.087 0.000 1.090 261 F CA 1.185 59.132 58.000 -0.089 0.000 1.392 261 F CB -0.559 38.359 39.000 -0.137 0.000 1.053 261 F HN 0.148 nan 8.300 nan 0.000 0.521 262 R N 1.143 121.657 120.500 0.024 0.000 2.062 262 R HA -0.070 4.269 4.340 -0.002 0.000 0.226 262 R C 1.988 178.238 176.300 -0.085 0.000 1.125 262 R CA 1.262 57.347 56.100 -0.025 0.000 0.966 262 R CB -0.549 29.721 30.300 -0.050 0.000 0.861 262 R HN 0.158 nan 8.270 nan 0.000 0.433 263 K N -0.080 120.174 120.400 -0.243 0.000 1.991 263 K HA -0.117 4.202 4.320 -0.002 0.000 0.212 263 K C 2.032 178.437 176.600 -0.326 0.000 1.049 263 K CA 2.043 58.075 56.287 -0.425 0.000 0.932 263 K CB -0.261 31.698 32.500 -0.903 0.000 0.717 263 K HN 0.204 nan 8.250 nan 0.000 0.441 264 F N 0.049 120.064 119.950 0.110 0.000 2.710 264 F HA 0.139 4.664 4.527 -0.002 0.000 0.298 264 F C 1.117 177.134 175.800 0.361 0.000 1.137 264 F CA 0.129 58.275 58.000 0.244 0.000 1.444 264 F CB 0.529 39.713 39.000 0.307 0.000 1.111 264 F HN 0.202 nan 8.300 nan 0.000 0.580 265 G N 0.789 109.828 108.800 0.398 0.000 2.587 265 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.686 265 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.686 265 G C -1.270 173.803 174.900 0.289 0.000 1.236 265 G CA -1.274 44.032 45.100 0.345 0.000 0.820 265 G HN -0.090 nan 8.290 nan 0.000 0.645 266 K N -0.101 120.385 120.400 0.143 0.000 2.154 266 K HA 0.580 4.899 4.320 -0.002 0.000 0.264 266 K C 0.903 177.473 176.600 -0.049 0.000 1.008 266 K CA -0.510 55.767 56.287 -0.016 0.000 0.937 266 K CB 1.393 33.844 32.500 -0.082 0.000 1.002 266 K HN 1.453 nan 8.250 nan 0.000 0.469 267 V N 2.402 122.209 119.914 -0.179 0.000 2.673 267 V HA 0.530 4.649 4.120 -0.002 0.000 0.303 267 V C 0.306 176.145 176.094 -0.425 0.000 1.046 267 V CA 1.184 63.392 62.300 -0.153 0.000 1.126 267 V CB 0.011 31.781 31.823 -0.089 0.000 0.934 267 V HN 0.852 nan 8.190 nan 0.000 0.487 268 G N 5.031 113.678 108.800 -0.256 0.000 2.548 268 G HA2 0.491 4.450 3.960 -0.002 0.000 0.301 268 G HA3 0.491 4.450 3.960 -0.002 0.000 0.301 268 G C -2.852 172.053 174.900 0.008 0.000 1.349 268 G CA -0.051 44.933 45.100 -0.194 0.000 0.792 268 G HN 0.419 nan 8.290 nan 0.000 0.481 269 P HA 0.046 nan 4.420 nan 0.000 0.223 269 P C 1.307 178.667 177.300 0.101 0.000 1.151 269 P CA 0.888 64.049 63.100 0.103 0.000 0.787 269 P CB 0.299 32.056 31.700 0.095 0.000 0.788 270 K N -1.790 118.670 120.400 0.101 0.000 2.444 270 K HA 0.038 4.357 4.320 -0.002 0.000 0.193 270 K C 0.146 176.823 176.600 0.128 0.000 1.024 270 K CA 0.427 56.768 56.287 0.091 0.000 1.077 270 K CB -0.110 32.430 32.500 0.066 0.000 0.833 270 K HN 0.232 nan 8.250 nan 0.000 0.517 271 H N 0.254 119.362 119.070 0.062 0.000 2.941 271 H HA 0.184 4.739 4.556 -0.002 0.000 0.291 271 H C -1.146 174.267 175.328 0.141 0.000 1.361 271 H CA -0.502 55.592 56.048 0.078 0.000 1.606 271 H CB 0.095 29.928 29.762 0.118 0.000 1.848 271 H HN -0.194 nan 8.280 nan 0.000 0.601 272 T N 3.398 118.168 114.554 0.361 0.000 2.913 272 T HA 0.312 4.661 4.350 -0.002 0.000 0.297 272 T C -0.426 174.449 174.700 0.292 0.000 1.029 272 T CA 0.197 62.506 62.100 0.349 0.000 1.104 272 T CB 0.632 69.696 68.868 0.326 0.000 0.964 272 T HN 0.284 nan 8.240 nan 0.000 0.532 273 Y N 0.841 121.263 120.300 0.203 0.000 2.536 273 Y HA 0.650 5.199 4.550 -0.002 0.000 0.347 273 Y C -0.496 175.327 175.900 -0.128 0.000 1.000 273 Y CA -1.227 56.899 58.100 0.043 0.000 1.051 273 Y CB 1.766 40.319 38.460 0.155 0.000 1.259 273 Y HN 0.424 nan 8.280 nan 0.000 0.468 274 L N 3.197 124.367 121.223 -0.089 0.000 2.406 274 L HA 0.629 4.968 4.340 -0.002 0.000 0.272 274 L C -2.055 174.575 176.870 -0.400 0.000 0.980 274 L CA -0.577 54.172 54.840 -0.152 0.000 0.831 274 L CB 0.562 42.592 42.059 -0.048 0.000 1.253 274 L HN 0.364 nan 8.230 nan 0.000 0.406 275 F N 3.887 123.670 119.950 -0.277 0.000 2.391 275 F HA 0.359 4.886 4.527 -0.001 0.000 0.359 275 F C 1.272 177.063 175.800 -0.015 0.000 1.122 275 F CA -0.195 57.720 58.000 -0.141 0.000 1.120 275 F CB 0.824 39.691 39.000 -0.221 0.000 1.142 275 F HN 0.611 nan 8.300 nan 0.000 0.483 276 N N 2.910 121.672 118.700 0.104 0.000 2.758 276 N HA 0.350 5.089 4.740 -0.002 0.000 0.293 276 N C 0.362 175.988 175.510 0.194 0.000 1.273 276 N CA 0.326 53.447 53.050 0.118 0.000 1.022 276 N CB -0.120 38.409 38.487 0.070 0.000 1.334 276 N HN 0.927 nan 8.380 nan 0.000 0.519 277 G N 0.996 109.904 108.800 0.181 0.000 2.685 277 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.387 277 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.387 277 G C -0.512 174.270 174.900 -0.198 0.000 1.324 277 G CA -0.404 44.676 45.100 -0.034 0.000 0.878 277 G HN 0.426 nan 8.290 nan 0.000 0.527 278 D N -1.531 118.517 120.400 -0.586 0.000 2.689 278 D HA -0.196 4.443 4.640 -0.002 0.000 0.237 278 D C 1.041 176.998 176.300 -0.572 0.000 1.148 278 D CA 2.069 55.640 54.000 -0.715 0.000 0.656 278 D CB -1.389 38.901 40.800 -0.851 0.000 1.050 278 D HN 1.215 nan 8.370 nan 0.000 0.426 279 F N -1.730 118.031 119.950 -0.315 0.000 2.754 279 F HA 0.219 4.745 4.527 -0.002 0.000 0.297 279 F C 0.950 176.607 175.800 -0.238 0.000 1.122 279 F CA -0.325 57.556 58.000 -0.199 0.000 1.400 279 F CB -0.156 38.825 39.000 -0.031 0.000 1.117 279 F HN 0.008 nan 8.300 nan 0.000 0.587 280 V N -2.089 117.483 119.914 -0.569 0.000 3.096 280 V HA 0.668 4.787 4.120 -0.002 0.000 0.319 280 V C -0.842 175.235 176.094 -0.030 0.000 1.103 280 V CA -1.059 60.971 62.300 -0.451 0.000 1.016 280 V CB 1.457 32.614 31.823 -1.110 0.000 1.090 280 V HN 0.245 nan 8.190 nan 0.000 0.449 281 D N 0.545 121.009 120.400 0.107 0.000 10.746 281 D HA -0.103 4.536 4.640 -0.002 0.000 0.347 281 D C 0.847 177.295 176.300 0.247 0.000 3.135 281 D CA 0.748 54.922 54.000 0.290 0.000 2.657 281 D CB -0.183 40.921 40.800 0.507 0.000 1.219 281 D HN 1.079 nan 8.370 nan 0.000 0.943 282 R N -1.206 119.411 120.500 0.196 0.000 1.200 282 R HA -0.230 4.109 4.340 -0.002 0.000 0.019 282 R C 1.170 177.522 176.300 0.087 0.000 0.961 282 R CA 2.193 58.349 56.100 0.093 0.000 1.980 282 R CB -1.918 28.356 30.300 -0.044 0.000 0.141 282 R HN 0.690 nan 8.270 nan 0.000 0.730 283 G N 0.099 108.987 108.800 0.147 0.000 2.544 283 G HA2 0.268 4.227 3.960 -0.002 0.000 0.242 283 G HA3 0.268 4.227 3.960 -0.002 0.000 0.242 283 G C 0.522 175.508 174.900 0.144 0.000 1.247 283 G CA 0.285 45.491 45.100 0.177 0.000 0.840 283 G HN 0.311 nan 8.290 nan 0.000 0.578 284 S N 0.503 116.236 115.700 0.055 0.000 2.575 284 S HA 0.091 4.560 4.470 -0.002 0.000 0.215 284 S C 0.310 174.715 174.600 -0.325 0.000 0.966 284 S CA -0.109 57.970 58.200 -0.201 0.000 0.911 284 S CB 0.058 62.887 63.200 -0.618 0.000 0.780 284 S HN 0.702 nan 8.310 nan 0.000 0.514 285 W N 1.576 122.932 121.300 0.093 0.000 2.159 285 W HA 0.376 5.034 4.660 -0.002 0.000 0.375 285 W C 0.826 177.315 176.519 -0.049 0.000 0.794 285 W CA -0.688 56.661 57.345 0.007 0.000 2.716 285 W CB -0.411 29.083 29.460 0.058 0.000 1.583 285 W HN 0.178 nan 8.180 nan 0.000 0.702 286 S N 0.305 116.091 115.700 0.144 0.000 2.370 286 S HA -0.189 4.280 4.470 -0.002 0.000 0.226 286 S C 1.825 176.431 174.600 0.010 0.000 1.033 286 S CA 1.458 59.701 58.200 0.072 0.000 1.011 286 S CB -0.203 63.080 63.200 0.138 0.000 0.852 286 S HN 0.385 nan 8.310 nan 0.000 0.457 287 C N 1.421 120.760 119.300 0.066 0.000 2.429 287 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 287 C C 2.646 177.550 174.990 -0.143 0.000 1.262 287 C CA 0.718 59.752 59.018 0.027 0.000 1.733 287 C CB -1.312 26.500 27.740 0.120 0.000 2.010 287 C HN 0.566 nan 8.230 nan 0.000 0.483 288 E N 1.039 120.998 120.200 -0.401 0.000 2.106 288 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 288 E C 2.131 178.472 176.600 -0.431 0.000 0.984 288 E CA 1.429 57.286 56.400 -0.904 0.000 0.806 288 E CB -0.393 28.319 29.700 -1.647 0.000 0.750 288 E HN 0.599 nan 8.360 nan 0.000 0.458 289 V N 0.561 120.352 119.914 -0.205 0.000 2.307 289 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 289 V C 2.337 178.164 176.094 -0.446 0.000 1.045 289 V CA 1.671 63.809 62.300 -0.270 0.000 1.024 289 V CB -1.346 30.295 31.823 -0.302 0.000 0.651 289 V HN 0.285 nan 8.190 nan 0.000 0.449 290 A N 0.585 123.280 122.820 -0.210 0.000 1.917 290 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 290 A C 2.297 179.785 177.584 -0.159 0.000 1.182 290 A CA 2.369 54.322 52.037 -0.138 0.000 0.633 290 A CB -0.682 18.223 19.000 -0.159 0.000 0.819 290 A HN 0.543 nan 8.150 nan 0.000 0.448 291 L N -1.538 119.707 121.223 0.036 0.000 2.044 291 L HA -0.114 4.225 4.340 -0.002 0.000 0.205 291 L C 2.520 179.537 176.870 0.246 0.000 1.075 291 L CA 0.937 55.908 54.840 0.220 0.000 0.747 291 L CB -0.543 41.734 42.059 0.364 0.000 0.903 291 L HN 0.428 nan 8.230 nan 0.000 0.435 292 L N -0.462 120.894 121.223 0.221 0.000 1.990 292 L HA -0.273 4.066 4.340 -0.002 0.000 0.213 292 L C 2.463 179.450 176.870 0.195 0.000 1.072 292 L CA 2.025 56.990 54.840 0.208 0.000 0.755 292 L CB -0.693 41.528 42.059 0.270 0.000 0.889 292 L HN 0.019 nan 8.230 nan 0.000 0.432 293 F N -0.759 119.155 119.950 -0.060 0.000 2.091 293 F HA -0.282 4.244 4.527 -0.002 0.000 0.299 293 F C 2.569 178.436 175.800 0.111 0.000 1.103 293 F CA 1.264 59.196 58.000 -0.113 0.000 1.228 293 F CB -1.584 37.368 39.000 -0.081 0.000 0.984 293 F HN 0.209 nan 8.300 nan 0.000 0.477 294 Y N -1.334 119.111 120.300 0.243 0.000 2.145 294 Y HA -0.299 4.250 4.550 -0.002 0.000 0.286 294 Y C 2.827 178.728 175.900 0.003 0.000 1.145 294 Y CA 0.878 59.099 58.100 0.201 0.000 1.148 294 Y CB -0.763 37.866 38.460 0.282 0.000 0.981 294 Y HN 0.037 nan 8.280 nan 0.000 0.507 295 C N 0.301 119.701 119.300 0.165 0.000 2.413 295 C HA -0.214 4.245 4.460 -0.002 0.000 0.276 295 C C 2.712 177.616 174.990 -0.143 0.000 1.236 295 C CA 0.962 59.990 59.018 0.018 0.000 1.735 295 C CB -1.285 26.507 27.740 0.087 0.000 2.031 295 C HN 0.498 nan 8.230 nan 0.000 0.474 296 L N 0.632 121.700 121.223 -0.258 0.000 2.012 296 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 296 L C 2.634 179.259 176.870 -0.410 0.000 1.073 296 L CA 1.577 56.136 54.840 -0.468 0.000 0.748 296 L CB -0.673 40.759 42.059 -1.044 0.000 0.891 296 L HN 0.252 nan 8.230 nan 0.000 0.431 297 K N 0.911 121.088 120.400 -0.371 0.000 2.074 297 K HA -0.181 4.137 4.320 -0.002 0.000 0.209 297 K C 1.803 178.211 176.600 -0.319 0.000 1.048 297 K CA 1.708 57.871 56.287 -0.207 0.000 0.926 297 K CB -0.382 31.988 32.500 -0.215 0.000 0.713 297 K HN 0.215 nan 8.250 nan 0.000 0.444 298 I N -0.131 120.229 120.570 -0.351 0.000 2.252 298 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 298 I C 2.079 177.976 176.117 -0.366 0.000 1.102 298 I CA 0.648 61.672 61.300 -0.461 0.000 1.385 298 I CB -0.214 37.493 38.000 -0.487 0.000 1.064 298 I HN 0.138 nan 8.210 nan 0.000 0.414 299 L N 0.070 121.084 121.223 -0.348 0.000 2.072 299 L HA -0.070 4.269 4.340 -0.002 0.000 0.205 299 L C 1.114 177.603 176.870 -0.635 0.000 1.079 299 L CA 1.888 56.443 54.840 -0.475 0.000 0.752 299 L CB -0.402 41.345 42.059 -0.520 0.000 0.906 299 L HN 0.272 nan 8.230 nan 0.000 0.436 300 H N -0.219 118.766 119.070 -0.143 0.000 2.317 300 H HA 0.307 4.863 4.556 -0.001 0.000 0.231 300 H C -1.812 173.437 175.328 -0.132 0.000 1.442 300 H CA -1.753 54.241 56.048 -0.090 0.000 1.336 300 H CB 0.286 30.027 29.762 -0.034 0.000 1.533 300 H HN 0.247 nan 8.280 nan 0.000 0.522 301 P HA -0.110 nan 4.420 nan 0.000 0.221 301 P C 0.519 177.709 177.300 -0.183 0.000 1.145 301 P CA 1.063 64.058 63.100 -0.176 0.000 0.795 301 P CB 0.366 31.973 31.700 -0.155 0.000 0.775 302 N N -1.117 117.562 118.700 -0.036 0.000 2.236 302 N HA 0.056 4.795 4.740 -0.002 0.000 0.196 302 N C 0.487 176.106 175.510 0.182 0.000 1.114 302 N CA 0.017 53.134 53.050 0.111 0.000 0.859 302 N CB -0.129 38.459 38.487 0.167 0.000 0.982 302 N HN 0.108 nan 8.380 nan 0.000 0.493 303 N N -0.411 118.320 118.700 0.052 0.000 2.197 303 N HA 0.200 4.939 4.740 -0.002 0.000 0.228 303 N C -1.445 174.152 175.510 0.145 0.000 1.212 303 N CA -0.166 52.995 53.050 0.186 0.000 0.883 303 N CB 0.768 39.361 38.487 0.176 0.000 1.107 303 N HN 0.037 nan 8.380 nan 0.000 0.519 304 F N 0.626 120.274 119.950 -0.503 0.000 2.588 304 F HA 0.536 5.062 4.527 -0.001 0.000 0.318 304 F C -1.790 173.592 175.800 -0.697 0.000 1.155 304 F CA -0.980 56.827 58.000 -0.322 0.000 0.967 304 F CB 0.980 39.900 39.000 -0.134 0.000 1.236 304 F HN -0.243 nan 8.300 nan 0.000 0.455 305 F N 5.630 125.362 119.950 -0.365 0.000 2.601 305 F HA 0.716 5.242 4.527 -0.001 0.000 0.309 305 F C -1.299 174.406 175.800 -0.158 0.000 1.089 305 F CA -0.917 57.050 58.000 -0.055 0.000 0.940 305 F CB 2.166 41.170 39.000 0.007 0.000 1.273 305 F HN 0.191 nan 8.300 nan 0.000 0.450 306 L N 2.192 123.562 121.223 0.245 0.000 2.410 306 L HA 0.490 4.829 4.340 -0.002 0.000 0.270 306 L C -0.957 175.965 176.870 0.086 0.000 0.983 306 L CA -0.686 54.215 54.840 0.100 0.000 0.822 306 L CB 2.338 44.425 42.059 0.047 0.000 1.285 306 L HN 0.632 nan 8.230 nan 0.000 0.409 307 N N 1.719 120.468 118.700 0.082 0.000 2.509 307 N HA 0.392 5.131 4.740 -0.002 0.000 0.287 307 N C -0.517 175.014 175.510 0.035 0.000 1.121 307 N CA -0.864 52.212 53.050 0.044 0.000 0.977 307 N CB 1.515 40.025 38.487 0.038 0.000 1.167 307 N HN 0.446 nan 8.380 nan 0.000 0.476 308 R N 0.518 121.009 120.500 -0.015 0.000 2.643 308 R HA 0.242 4.580 4.340 -0.002 0.000 0.270 308 R C 0.037 176.241 176.300 -0.159 0.000 1.061 308 R CA -0.100 55.959 56.100 -0.068 0.000 1.107 308 R CB 0.367 30.650 30.300 -0.028 0.000 0.999 308 R HN 0.702 nan 8.270 nan 0.000 0.460 309 G N 0.931 109.511 108.800 -0.366 0.000 2.600 309 G HA2 0.053 4.012 3.960 -0.002 0.000 0.303 309 G HA3 0.053 4.012 3.960 -0.002 0.000 0.303 309 G C 0.386 174.924 174.900 -0.603 0.000 1.253 309 G CA -0.707 43.943 45.100 -0.750 0.000 0.974 309 G HN 0.804 nan 8.290 nan 0.000 0.483 310 N N -0.505 117.781 118.700 -0.689 0.000 2.364 310 N HA -0.169 4.570 4.740 -0.002 0.000 0.183 310 N C 1.074 176.436 175.510 -0.246 0.000 1.022 310 N CA 1.294 54.021 53.050 -0.538 0.000 0.883 310 N CB -0.214 37.499 38.487 -1.290 0.000 0.965 310 N HN 0.522 nan 8.380 nan 0.000 0.438 311 H N 0.012 118.818 119.070 -0.439 0.000 2.551 311 H HA 0.207 4.762 4.556 -0.002 0.000 0.266 311 H C 0.134 175.220 175.328 -0.404 0.000 0.977 311 H CA 0.317 56.188 56.048 -0.296 0.000 1.163 311 H CB 0.136 29.765 29.762 -0.221 0.000 1.381 311 H HN 0.302 nan 8.280 nan 0.000 0.581 312 E N 0.522 120.419 120.200 -0.504 0.000 2.232 312 E HA 0.177 4.526 4.350 -0.002 0.000 0.296 312 E C -0.451 176.018 176.600 -0.218 0.000 1.372 312 E CA -0.422 55.464 56.400 -0.857 0.000 1.527 312 E CB 0.184 29.180 29.700 -1.174 0.000 1.424 312 E HN 0.293 nan 8.360 nan 0.000 0.485 313 S N -1.034 114.683 115.700 0.029 0.000 2.550 313 S HA 0.264 4.733 4.470 -0.002 0.000 0.270 313 S C 0.205 174.962 174.600 0.261 0.000 1.145 313 S CA -0.925 57.378 58.200 0.171 0.000 0.852 313 S CB 1.543 64.807 63.200 0.106 0.000 1.119 313 S HN -0.062 nan 8.310 nan 0.000 0.465 314 D N 1.785 122.343 120.400 0.264 0.000 2.092 314 D HA -0.063 4.576 4.640 -0.002 0.000 0.193 314 D C 0.687 177.127 176.300 0.234 0.000 0.994 314 D CA 1.590 55.763 54.000 0.288 0.000 0.828 314 D CB -0.633 40.298 40.800 0.218 0.000 0.963 314 D HN 0.557 nan 8.370 nan 0.000 0.450 318 K N 2.025 122.481 120.400 0.093 0.000 2.009 318 K HA 0.007 4.326 4.320 -0.002 0.000 0.210 318 K C 1.666 178.235 176.600 -0.052 0.000 1.049 318 K CA 1.634 57.918 56.287 -0.005 0.000 0.929 318 K CB -0.020 32.500 32.500 0.033 0.000 0.714 318 K HN 0.139 nan 8.250 nan 0.000 0.440 319 I N -0.594 119.936 120.570 -0.066 0.000 2.193 319 I HA -0.228 3.941 4.170 -0.002 0.000 0.240 319 I C 1.402 177.321 176.117 -0.330 0.000 1.084 319 I CA 1.211 62.356 61.300 -0.257 0.000 1.365 319 I CB -0.128 37.609 38.000 -0.439 0.000 1.064 319 I HN 0.179 nan 8.210 nan 0.000 0.410 320 Y N 0.323 120.627 120.300 0.008 0.000 2.468 320 Y HA 0.293 4.842 4.550 -0.002 0.000 0.268 320 Y C 1.580 177.521 175.900 0.069 0.000 1.177 320 Y CA 0.460 58.583 58.100 0.039 0.000 1.265 320 Y CB 0.661 39.152 38.460 0.052 0.000 1.103 320 Y HN 0.292 nan 8.280 nan 0.000 0.522 321 G N -0.719 108.163 108.800 0.138 0.000 2.909 321 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.198 321 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.198 321 G C 0.934 175.915 174.900 0.135 0.000 1.124 321 G CA 0.141 45.318 45.100 0.128 0.000 0.796 321 G HN 0.221 nan 8.290 nan 0.000 0.489 322 F N 2.261 122.220 119.950 0.015 0.000 2.102 322 F HA 0.124 4.650 4.527 -0.002 0.000 0.298 322 F C 2.351 178.068 175.800 -0.139 0.000 1.105 322 F CA 2.584 60.575 58.000 -0.014 0.000 1.239 322 F CB -0.347 38.710 39.000 0.096 0.000 0.991 322 F HN 0.404 nan 8.300 nan 0.000 0.474 323 E N -0.140 119.842 120.200 -0.364 0.000 2.070 323 E HA -0.255 4.094 4.350 -0.002 0.000 0.197 323 E C 1.904 178.150 176.600 -0.590 0.000 1.004 323 E CA 1.787 57.601 56.400 -0.976 0.000 0.805 323 E CB -0.192 28.913 29.700 -0.993 0.000 0.744 323 E HN 0.417 nan 8.360 nan 0.000 0.451 324 D N 0.096 120.313 120.400 -0.305 0.000 2.117 324 D HA -0.183 4.456 4.640 -0.002 0.000 0.198 324 D C 1.826 178.020 176.300 -0.177 0.000 0.982 324 D CA 0.927 54.824 54.000 -0.171 0.000 0.828 324 D CB -0.283 40.483 40.800 -0.057 0.000 0.967 324 D HN 0.363 nan 8.370 nan 0.000 0.464 325 E N 0.167 120.224 120.200 -0.239 0.000 2.077 325 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 325 E C 2.112 178.419 176.600 -0.488 0.000 0.989 325 E CA 0.737 56.824 56.400 -0.522 0.000 0.800 325 E CB -0.034 29.449 29.700 -0.362 0.000 0.746 325 E HN 0.144 nan 8.360 nan 0.000 0.452 326 C N 0.917 119.950 119.300 -0.444 0.000 2.462 326 C HA -0.049 4.410 4.460 -0.002 0.000 0.278 326 C C 2.568 177.461 174.990 -0.161 0.000 1.253 326 C CA 0.965 59.797 59.018 -0.310 0.000 1.713 326 C CB -0.669 26.787 27.740 -0.474 0.000 2.049 326 C HN 0.414 nan 8.230 nan 0.000 0.477 327 K N -0.910 119.369 120.400 -0.200 0.000 2.063 327 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 327 K C 1.931 178.453 176.600 -0.129 0.000 1.048 327 K CA 2.034 58.248 56.287 -0.123 0.000 0.928 327 K CB -0.527 31.892 32.500 -0.135 0.000 0.713 327 K HN 0.736 nan 8.250 nan 0.000 0.442 328 Y N 1.973 122.112 120.300 -0.268 0.000 2.145 328 Y HA -0.226 4.324 4.550 -0.001 0.000 0.286 328 Y C 1.929 177.596 175.900 -0.389 0.000 1.145 328 Y CA 1.642 59.585 58.100 -0.262 0.000 1.148 328 Y CB 0.189 38.507 38.460 -0.237 0.000 0.981 328 Y HN -0.093 nan 8.280 nan 0.000 0.507 329 K N -1.719 118.427 120.400 -0.423 0.000 2.137 329 K HA -0.036 4.283 4.320 -0.002 0.000 0.202 329 K C 0.688 176.601 176.600 -1.145 0.000 1.052 329 K CA 1.348 57.012 56.287 -1.039 0.000 0.961 329 K CB 0.012 31.674 32.500 -1.397 0.000 0.741 329 K HN 0.346 nan 8.250 nan 0.000 0.452 330 Y N -0.454 119.673 120.300 -0.289 0.000 3.057 330 Y HA 0.114 4.663 4.550 -0.002 0.000 0.148 330 Y C 0.820 176.660 175.900 -0.101 0.000 0.877 330 Y CA -0.323 57.688 58.100 -0.147 0.000 1.833 330 Y CB 0.448 38.872 38.460 -0.061 0.000 1.278 330 Y HN -0.072 nan 8.280 nan 0.000 0.357 331 S N -1.309 114.468 115.700 0.129 0.000 2.636 331 S HA 0.178 4.647 4.470 -0.002 0.000 0.266 331 S C 0.014 174.660 174.600 0.078 0.000 1.147 331 S CA -0.628 57.603 58.200 0.052 0.000 0.815 331 S CB 1.665 64.892 63.200 0.045 0.000 1.119 331 S HN 0.229 nan 8.310 nan 0.000 0.470 332 Q N 1.073 120.909 119.800 0.060 0.000 2.096 332 Q HA -0.059 4.280 4.340 -0.002 0.000 0.204 332 Q C 2.169 178.243 176.000 0.123 0.000 0.982 332 Q CA 2.435 58.302 55.803 0.107 0.000 0.850 332 Q CB -0.348 28.431 28.738 0.068 0.000 0.901 332 Q HN 0.726 nan 8.270 nan 0.000 0.422 333 R N -0.522 120.015 120.500 0.061 0.000 2.081 333 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 333 R C 1.908 178.205 176.300 -0.004 0.000 1.131 333 R CA 1.604 57.717 56.100 0.022 0.000 0.960 333 R CB -0.322 29.979 30.300 0.002 0.000 0.856 333 R HN 0.318 nan 8.270 nan 0.000 0.436 334 I N 0.624 121.203 120.570 0.014 0.000 2.286 334 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 334 I C 2.134 178.273 176.117 0.036 0.000 1.115 334 I CA 1.122 62.397 61.300 -0.042 0.000 1.392 334 I CB -1.100 36.897 38.000 -0.006 0.000 1.065 334 I HN 0.213 nan 8.210 nan 0.000 0.418 335 F N 2.262 122.223 119.950 0.018 0.000 2.102 335 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 335 F C 1.558 177.387 175.800 0.048 0.000 1.105 335 F CA 0.745 58.765 58.000 0.033 0.000 1.239 335 F CB -0.512 38.442 39.000 -0.076 0.000 0.991 335 F HN 0.087 nan 8.300 nan 0.000 0.474 339 A N 0.256 122.734 122.820 -0.571 0.000 1.933 339 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 339 A C 1.853 179.335 177.584 -0.170 0.000 1.175 339 A CA 2.254 54.018 52.037 -0.455 0.000 0.628 339 A CB -0.694 17.970 19.000 -0.560 0.000 0.814 339 A HN 0.569 nan 8.150 nan 0.000 0.444 340 Q N 0.125 119.841 119.800 -0.140 0.000 2.119 340 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 340 Q C 2.414 178.463 176.000 0.082 0.000 0.972 340 Q CA 1.870 57.672 55.803 -0.001 0.000 0.847 340 Q CB -0.280 28.448 28.738 -0.017 0.000 0.903 340 Q HN 0.857 nan 8.270 nan 0.000 0.433 341 S N -0.020 115.706 115.700 0.044 0.000 2.419 341 S HA -0.126 4.342 4.470 -0.002 0.000 0.233 341 S C 1.589 176.400 174.600 0.352 0.000 1.016 341 S CA 0.734 59.050 58.200 0.193 0.000 0.974 341 S CB -0.377 62.995 63.200 0.287 0.000 0.786 341 S HN 0.212 nan 8.310 nan 0.000 0.492 342 F N 2.415 122.521 119.950 0.260 0.000 2.234 342 F HA 0.130 4.657 4.527 -0.001 0.000 0.299 342 F C 2.419 178.314 175.800 0.158 0.000 1.087 342 F CA 0.237 58.354 58.000 0.194 0.000 1.340 342 F CB -0.991 38.095 39.000 0.142 0.000 1.031 342 F HN 0.367 nan 8.300 nan 0.000 0.500 343 E N -0.414 120.006 120.200 0.367 0.000 2.418 343 E HA -0.112 4.237 4.350 -0.002 0.000 0.197 343 E C 2.034 178.835 176.600 0.335 0.000 1.026 343 E CA 1.126 57.721 56.400 0.325 0.000 0.862 343 E CB -0.228 29.667 29.700 0.325 0.000 0.799 343 E HN 0.386 nan 8.360 nan 0.000 0.518 344 S N 0.222 116.141 115.700 0.364 0.000 2.503 344 S HA 0.074 4.543 4.470 -0.002 0.000 0.215 344 S C 0.952 175.689 174.600 0.228 0.000 1.003 344 S CA -0.341 58.128 58.200 0.448 0.000 0.910 344 S CB -0.132 63.338 63.200 0.450 0.000 0.790 344 S HN 0.044 nan 8.310 nan 0.000 0.514 345 L N 2.963 124.223 121.223 0.061 0.000 2.499 345 L HA 0.277 4.616 4.340 -0.002 0.000 0.273 345 L C -2.335 174.500 176.870 -0.060 0.000 1.195 345 L CA -1.804 52.952 54.840 -0.140 0.000 0.882 345 L CB -0.155 41.837 42.059 -0.112 0.000 1.133 345 L HN 0.077 nan 8.230 nan 0.000 0.483 346 P HA -0.026 nan 4.420 nan 0.000 0.268 346 P C 0.453 177.716 177.300 -0.063 0.000 1.208 346 P CA 0.090 63.174 63.100 -0.027 0.000 0.777 346 P CB 0.553 32.294 31.700 0.069 0.000 0.875 347 L N 0.107 121.264 121.223 -0.109 0.000 2.585 347 L HA 0.408 4.747 4.340 -0.002 0.000 0.226 347 L C 0.898 177.710 176.870 -0.096 0.000 1.113 347 L CA 0.339 55.109 54.840 -0.116 0.000 0.876 347 L CB -0.105 41.824 42.059 -0.217 0.000 1.072 347 L HN 0.420 nan 8.230 nan 0.000 0.468 348 A N -1.012 121.772 122.820 -0.060 0.000 2.583 348 A HA 0.708 5.027 4.320 -0.002 0.000 0.292 348 A C -0.936 176.647 177.584 -0.003 0.000 1.045 348 A CA -0.404 51.608 52.037 -0.042 0.000 0.672 348 A CB 1.230 20.186 19.000 -0.075 0.000 1.283 348 A HN -0.116 nan 8.150 nan 0.000 0.419 349 T N 0.970 115.524 114.554 0.001 0.000 2.971 349 T HA 0.560 4.909 4.350 -0.002 0.000 0.304 349 T C -1.357 173.336 174.700 -0.013 0.000 1.038 349 T CA -0.318 61.772 62.100 -0.016 0.000 1.007 349 T CB 1.341 70.189 68.868 -0.033 0.000 1.055 349 T HN 1.087 nan 8.240 nan 0.000 0.451 350 L N 3.789 124.995 121.223 -0.027 0.000 2.317 350 L HA 0.766 5.105 4.340 -0.002 0.000 0.281 350 L C -1.381 175.464 176.870 -0.041 0.000 1.024 350 L CA -0.593 54.233 54.840 -0.023 0.000 0.810 350 L CB 0.856 42.906 42.059 -0.016 0.000 1.240 350 L HN 0.656 nan 8.230 nan 0.000 0.427 351 I N 5.042 125.605 120.570 -0.011 0.000 2.436 351 I HA 0.396 4.565 4.170 -0.002 0.000 0.289 351 I C 0.074 176.198 176.117 0.011 0.000 1.010 351 I CA -0.747 60.573 61.300 0.033 0.000 1.098 351 I CB 1.540 39.627 38.000 0.145 0.000 1.266 351 I HN 0.629 nan 8.210 nan 0.000 0.434 352 N N 4.170 122.865 118.700 -0.008 0.000 2.661 352 N HA -0.287 4.452 4.740 -0.002 0.000 0.249 352 N C 0.108 175.546 175.510 -0.121 0.000 1.142 352 N CA 1.364 54.390 53.050 -0.040 0.000 0.727 352 N CB -1.472 37.022 38.487 0.011 0.000 1.099 352 N HN 0.903 nan 8.380 nan 0.000 0.558 353 N N -1.872 116.754 118.700 -0.123 0.000 2.714 353 N HA -0.241 4.498 4.740 -0.002 0.000 0.250 353 N C -0.407 174.958 175.510 -0.243 0.000 1.117 353 N CA 1.087 54.048 53.050 -0.148 0.000 0.719 353 N CB -0.256 38.161 38.487 -0.117 0.000 1.081 353 N HN 0.403 nan 8.380 nan 0.000 0.557 354 D N -1.647 118.516 120.400 -0.396 0.000 2.403 354 D HA 0.122 4.761 4.640 -0.002 0.000 0.280 354 D C -0.513 175.281 176.300 -0.843 0.000 1.091 354 D CA 0.798 54.358 54.000 -0.733 0.000 0.884 354 D CB 0.446 40.502 40.800 -1.240 0.000 1.427 354 D HN 0.237 nan 8.370 nan 0.000 0.504 355 Y N 0.586 120.749 120.300 -0.228 0.000 2.391 355 Y HA 0.539 5.087 4.550 -0.002 0.000 0.341 355 Y C -0.540 175.164 175.900 -0.327 0.000 0.965 355 Y CA -1.178 56.644 58.100 -0.463 0.000 1.067 355 Y CB 1.894 39.840 38.460 -0.857 0.000 1.199 355 Y HN -0.256 nan 8.280 nan 0.000 0.450 356 L N 4.181 125.314 121.223 -0.151 0.000 2.322 356 L HA 0.904 5.243 4.340 -0.002 0.000 0.281 356 L C -1.065 175.774 176.870 -0.052 0.000 1.014 356 L CA -0.592 54.228 54.840 -0.033 0.000 0.815 356 L CB 1.310 43.433 42.059 0.106 0.000 1.247 356 L HN 0.527 nan 8.230 nan 0.000 0.421 360 G N -0.253 108.422 108.800 -0.209 0.000 2.558 360 G HA2 0.489 4.448 3.960 -0.002 0.000 0.218 360 G HA3 0.489 4.448 3.960 -0.002 0.000 0.218 360 G C 0.698 175.604 174.900 0.010 0.000 1.567 360 G CA 0.538 45.532 45.100 -0.176 0.000 0.950 360 G HN 0.752 nan 8.290 nan 0.000 0.517 361 G N -1.480 107.293 108.800 -0.046 0.000 2.772 361 G HA2 0.502 4.461 3.960 -0.002 0.000 0.284 361 G HA3 0.502 4.461 3.960 -0.002 0.000 0.284 361 G C -1.525 173.044 174.900 -0.551 0.000 1.217 361 G CA -0.783 44.221 45.100 -0.159 0.000 0.831 361 G HN 0.388 nan 8.290 nan 0.000 0.523 362 L N 2.125 122.650 121.223 -1.163 0.000 2.344 362 L HA 0.472 4.811 4.340 -0.002 0.000 0.272 362 L C -1.868 174.619 176.870 -0.638 0.000 1.035 362 L CA -1.845 52.432 54.840 -0.938 0.000 0.807 362 L CB 2.204 43.637 42.059 -1.044 0.000 1.237 362 L HN 0.307 nan 8.230 nan 0.000 0.442 363 P HA 0.074 nan 4.420 nan 0.000 0.272 363 P C -0.201 177.018 177.300 -0.135 0.000 1.223 363 P CA -0.228 62.775 63.100 -0.161 0.000 0.784 363 P CB 0.905 32.594 31.700 -0.019 0.000 0.923 364 S N -0.840 114.815 115.700 -0.074 0.000 2.593 364 S HA -0.023 4.446 4.470 -0.002 0.000 0.217 364 S C 0.595 175.197 174.600 0.003 0.000 0.966 364 S CA 0.228 58.415 58.200 -0.021 0.000 0.914 364 S CB -0.632 62.553 63.200 -0.026 0.000 0.776 364 S HN 0.565 nan 8.310 nan 0.000 0.523 365 D N 2.614 123.019 120.400 0.007 0.000 2.412 365 D HA 0.093 4.732 4.640 -0.002 0.000 0.257 365 D C -1.776 174.566 176.300 0.070 0.000 1.217 365 D CA -1.759 52.261 54.000 0.034 0.000 0.897 365 D CB 1.116 41.941 40.800 0.042 0.000 1.132 365 D HN 0.054 nan 8.370 nan 0.000 0.493 366 P HA -0.011 nan 4.420 nan 0.000 0.233 366 P C 0.976 178.309 177.300 0.055 0.000 1.167 366 P CA 0.397 63.540 63.100 0.072 0.000 0.770 366 P CB 0.362 32.088 31.700 0.044 0.000 0.837 367 S N 0.024 115.747 115.700 0.038 0.000 2.387 367 S HA 0.044 4.513 4.470 -0.002 0.000 0.226 367 S C 1.253 175.860 174.600 0.012 0.000 1.026 367 S CA 0.469 58.676 58.200 0.013 0.000 0.972 367 S CB -0.924 62.280 63.200 0.007 0.000 0.814 367 S HN 0.240 nan 8.310 nan 0.000 0.477 368 A N 2.351 125.212 122.820 0.069 0.000 2.598 368 A HA 0.320 4.639 4.320 -0.002 0.000 0.239 368 A C 0.704 178.297 177.584 0.015 0.000 1.032 368 A CA 0.780 52.855 52.037 0.062 0.000 0.760 368 A CB -0.247 18.877 19.000 0.206 0.000 0.946 368 A HN 0.423 nan 8.150 nan 0.000 0.512 369 T N 0.736 115.135 114.554 -0.258 0.000 2.864 369 T HA 0.535 4.884 4.350 -0.002 0.000 0.289 369 T C 1.123 175.475 174.700 -0.580 0.000 1.082 369 T CA -0.371 61.519 62.100 -0.351 0.000 1.009 369 T CB 0.429 69.139 68.868 -0.263 0.000 1.234 369 T HN 0.393 nan 8.240 nan 0.000 0.526 370 L N 1.383 122.385 121.223 -0.368 0.000 1.990 370 L HA -0.091 4.248 4.340 -0.002 0.000 0.213 370 L C 3.179 179.934 176.870 -0.191 0.000 1.072 370 L CA 2.165 56.867 54.840 -0.229 0.000 0.755 370 L CB -0.936 41.065 42.059 -0.097 0.000 0.889 370 L HN 0.924 nan 8.230 nan 0.000 0.432 371 S N -1.047 114.557 115.700 -0.161 0.000 2.399 371 S HA -0.200 4.269 4.470 -0.002 0.000 0.231 371 S C 1.531 176.074 174.600 -0.094 0.000 1.022 371 S CA 1.308 59.450 58.200 -0.097 0.000 0.983 371 S CB -0.501 62.650 63.200 -0.082 0.000 0.803 371 S HN 0.384 nan 8.310 nan 0.000 0.480 372 D N 1.596 121.891 120.400 -0.175 0.000 2.104 372 D HA -0.065 4.573 4.640 -0.002 0.000 0.194 372 D C 1.672 177.988 176.300 0.026 0.000 0.994 372 D CA 1.315 55.243 54.000 -0.120 0.000 0.830 372 D CB -0.558 40.128 40.800 -0.190 0.000 0.959 372 D HN 0.583 nan 8.370 nan 0.000 0.452 373 F N 0.978 120.929 119.950 0.002 0.000 2.113 373 F HA -0.095 4.431 4.527 -0.002 0.000 0.297 373 F C 2.506 178.269 175.800 -0.062 0.000 1.103 373 F CA 0.218 58.196 58.000 -0.036 0.000 1.248 373 F CB -0.123 38.863 39.000 -0.023 0.000 0.999 373 F HN -0.196 nan 8.300 nan 0.000 0.475 374 K N 0.664 121.135 120.400 0.118 0.000 2.107 374 K HA -0.210 4.109 4.320 -0.002 0.000 0.211 374 K C 1.085 177.697 176.600 0.020 0.000 1.049 374 K CA 1.463 57.777 56.287 0.046 0.000 0.927 374 K CB -0.578 31.933 32.500 0.019 0.000 0.714 374 K HN 0.248 nan 8.250 nan 0.000 0.452 375 N N 0.540 119.251 118.700 0.018 0.000 2.314 375 N HA 0.079 4.818 4.740 -0.002 0.000 0.200 375 N C 0.253 175.761 175.510 -0.004 0.000 1.135 375 N CA 0.086 53.144 53.050 0.012 0.000 0.835 375 N CB 0.205 38.700 38.487 0.013 0.000 0.989 375 N HN 0.198 nan 8.380 nan 0.000 0.478 376 I N 1.007 121.551 120.570 -0.043 0.000 2.556 376 I HA -0.061 4.108 4.170 -0.002 0.000 0.284 376 I C 0.615 176.623 176.117 -0.182 0.000 1.114 376 I CA -0.125 61.101 61.300 -0.123 0.000 1.418 376 I CB 0.468 38.329 38.000 -0.232 0.000 1.394 376 I HN -0.171 nan 8.210 nan 0.000 0.552 377 D N 6.816 127.153 120.400 -0.105 0.000 2.470 377 D HA 0.027 4.666 4.640 -0.002 0.000 0.226 377 D C 1.341 177.540 176.300 -0.169 0.000 1.196 377 D CA -0.194 53.781 54.000 -0.042 0.000 0.979 377 D CB 0.447 41.304 40.800 0.096 0.000 1.059 377 D HN 0.485 nan 8.370 nan 0.000 0.515 378 R N 2.125 122.321 120.500 -0.507 0.000 2.275 378 R HA 0.035 4.374 4.340 -0.002 0.000 0.199 378 R C 0.119 176.263 176.300 -0.259 0.000 0.989 378 R CA 0.221 55.912 56.100 -0.682 0.000 1.016 378 R CB -0.203 29.592 30.300 -0.842 0.000 0.918 378 R HN 0.119 nan 8.270 nan 0.000 0.473 379 F N 2.233 122.260 119.950 0.129 0.000 2.567 379 F HA 0.570 5.096 4.527 -0.001 0.000 0.352 379 F C 0.527 176.436 175.800 0.183 0.000 1.229 379 F CA -0.145 57.948 58.000 0.155 0.000 1.228 379 F CB 0.597 39.662 39.000 0.109 0.000 1.568 379 F HN 0.235 nan 8.300 nan 0.000 0.634 380 A N 0.798 123.822 122.820 0.342 0.000 2.415 380 A HA 0.514 4.833 4.320 -0.002 0.000 0.294 380 A C -1.331 176.385 177.584 0.222 0.000 1.019 380 A CA -1.115 51.084 52.037 0.269 0.000 0.603 380 A CB 0.847 20.013 19.000 0.276 0.000 1.382 380 A HN 0.176 nan 8.150 nan 0.000 0.483 381 Q N 0.231 120.098 119.800 0.112 0.000 2.260 381 Q HA 0.469 4.808 4.340 -0.002 0.000 0.242 381 Q C -2.386 173.481 176.000 -0.221 0.000 0.932 381 Q CA -1.645 54.170 55.803 0.019 0.000 0.891 381 Q CB 0.239 29.002 28.738 0.042 0.000 1.222 381 Q HN 0.432 nan 8.270 nan 0.000 0.453 382 P HA 0.051 nan 4.420 nan 0.000 0.264 382 P C -2.163 174.871 177.300 -0.443 0.000 1.193 382 P CA -0.558 62.071 63.100 -0.785 0.000 0.763 382 P CB -0.120 31.379 31.700 -0.336 0.000 0.810 383 P HA 0.154 nan 4.420 nan 0.000 0.275 383 P C 0.833 178.052 177.300 -0.134 0.000 1.266 383 P CA -0.387 62.604 63.100 -0.182 0.000 0.793 383 P CB 1.034 32.684 31.700 -0.084 0.000 1.074 384 R N 0.560 121.009 120.500 -0.085 0.000 2.070 384 R HA -0.084 4.255 4.340 -0.002 0.000 0.227 384 R C 0.407 176.672 176.300 -0.058 0.000 1.147 384 R CA 1.829 57.876 56.100 -0.088 0.000 0.924 384 R CB -0.900 29.364 30.300 -0.060 0.000 0.827 384 R HN 0.730 nan 8.270 nan 0.000 0.431 385 D N -1.296 119.099 120.400 -0.009 0.000 2.268 385 D HA 0.505 5.144 4.640 -0.002 0.000 0.249 385 D C 0.091 176.423 176.300 0.052 0.000 1.008 385 D CA 0.029 54.050 54.000 0.034 0.000 0.939 385 D CB 1.582 42.413 40.800 0.052 0.000 1.170 385 D HN 0.497 nan 8.370 nan 0.000 0.468 386 G N -1.240 107.606 108.800 0.077 0.000 2.381 386 G HA2 0.402 4.361 3.960 -0.002 0.000 0.672 386 G HA3 0.402 4.361 3.960 -0.002 0.000 0.672 386 G C 0.463 175.433 174.900 0.117 0.000 1.324 386 G CA 0.112 45.269 45.100 0.095 0.000 0.975 386 G HN 0.930 nan 8.290 nan 0.000 0.593 387 A N -0.398 122.498 122.820 0.127 0.000 2.024 387 A HA 0.327 4.646 4.320 -0.002 0.000 0.220 387 A C 1.459 179.114 177.584 0.119 0.000 1.164 387 A CA 2.060 54.159 52.037 0.103 0.000 0.643 387 A CB -0.342 18.767 19.000 0.182 0.000 0.806 387 A HN 1.789 nan 8.150 nan 0.000 0.451 391 L N 1.231 122.402 121.223 -0.086 0.000 2.191 391 L HA 0.014 4.353 4.340 -0.002 0.000 0.212 391 L C 2.215 179.024 176.870 -0.103 0.000 1.103 391 L CA 1.240 55.963 54.840 -0.196 0.000 0.769 391 L CB -0.142 41.760 42.059 -0.261 0.000 0.908 391 L HN 0.055 nan 8.230 nan 0.000 0.438 392 L N -3.652 117.554 121.223 -0.029 0.000 2.537 392 L HA 0.013 4.352 4.340 -0.002 0.000 0.224 392 L C 1.751 178.377 176.870 -0.407 0.000 1.065 392 L CA 0.287 55.045 54.840 -0.137 0.000 0.860 392 L CB -0.070 41.939 42.059 -0.084 0.000 1.086 392 L HN 0.261 nan 8.230 nan 0.000 0.482 393 W N 0.377 121.609 121.300 -0.112 0.000 2.777 393 W HA 0.370 5.029 4.660 -0.002 0.000 0.260 393 W C 1.385 177.990 176.519 0.142 0.000 1.194 393 W CA -0.053 57.274 57.345 -0.031 0.000 1.447 393 W CB 0.226 29.712 29.460 0.044 0.000 1.009 393 W HN -0.160 nan 8.180 nan 0.000 0.613 394 A N 1.805 124.813 122.820 0.313 0.000 2.561 394 A HA 0.130 4.449 4.320 -0.002 0.000 0.234 394 A C -0.193 177.641 177.584 0.416 0.000 1.055 394 A CA 0.539 52.779 52.037 0.339 0.000 0.756 394 A CB -0.139 18.992 19.000 0.219 0.000 0.986 394 A HN 0.119 nan 8.150 nan 0.000 0.505 395 D N 2.866 123.495 120.400 0.382 0.000 2.342 395 D HA 0.509 5.148 4.640 -0.002 0.000 0.243 395 D C -2.698 173.577 176.300 -0.043 0.000 1.019 395 D CA -0.983 53.145 54.000 0.213 0.000 0.864 395 D CB 1.765 42.602 40.800 0.061 0.000 1.315 395 D HN 0.356 nan 8.370 nan 0.000 0.468 396 P HA 0.094 nan 4.420 nan 0.000 0.274 396 P C -0.900 176.129 177.300 -0.452 0.000 1.237 396 P CA -0.233 62.265 63.100 -1.002 0.000 0.793 396 P CB 1.165 32.425 31.700 -0.734 0.000 0.977 397 Q N -0.030 119.527 119.800 -0.404 0.000 2.484 397 Q HA 0.376 4.715 4.340 -0.002 0.000 0.285 397 Q C 0.136 176.025 176.000 -0.185 0.000 1.097 397 Q CA -0.817 54.859 55.803 -0.212 0.000 0.802 397 Q CB 1.400 30.061 28.738 -0.129 0.000 1.444 397 Q HN 0.212 nan 8.270 nan 0.000 0.429 398 E N 0.059 120.188 120.200 -0.119 0.000 2.318 398 E HA 0.130 4.479 4.350 -0.002 0.000 0.193 398 E C 0.255 176.818 176.600 -0.060 0.000 0.998 398 E CA 0.510 56.857 56.400 -0.089 0.000 0.859 398 E CB 0.388 30.049 29.700 -0.066 0.000 0.812 398 E HN 0.651 nan 8.360 nan 0.000 0.492 399 A N 2.097 124.886 122.820 -0.052 0.000 2.407 399 A HA 0.136 4.455 4.320 -0.002 0.000 0.248 399 A C 0.532 178.103 177.584 -0.023 0.000 1.082 399 A CA -0.405 51.615 52.037 -0.029 0.000 0.785 399 A CB 0.245 19.233 19.000 -0.020 0.000 1.020 399 A HN 0.018 nan 8.150 nan 0.000 0.489 400 N N 0.193 118.889 118.700 -0.006 0.000 2.399 400 N HA 0.451 5.190 4.740 -0.002 0.000 0.250 400 N C 0.660 176.181 175.510 0.019 0.000 1.272 400 N CA 1.367 54.422 53.050 0.008 0.000 0.928 400 N CB 0.731 39.226 38.487 0.013 0.000 1.158 400 N HN 1.368 nan 8.380 nan 0.000 0.463 404 P HA 0.256 nan 4.420 nan 0.000 0.269 404 P C 0.468 177.776 177.300 0.014 0.000 1.209 404 P CA -0.037 63.068 63.100 0.009 0.000 0.776 404 P CB 0.951 32.642 31.700 -0.015 0.000 0.876 405 S N 1.497 117.192 115.700 -0.008 0.000 2.686 405 S HA 0.162 4.631 4.470 -0.002 0.000 0.270 405 S C 1.284 175.890 174.600 0.010 0.000 1.194 405 S CA -0.424 57.791 58.200 0.025 0.000 0.990 405 S CB 0.389 63.628 63.200 0.066 0.000 1.029 405 S HN 0.444 nan 8.310 nan 0.000 0.560 406 Q N 0.386 120.192 119.800 0.011 0.000 2.096 406 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 406 Q C 1.117 177.128 176.000 0.019 0.000 0.982 406 Q CA 1.381 57.188 55.803 0.006 0.000 0.850 406 Q CB -0.117 28.618 28.738 -0.004 0.000 0.901 406 Q HN 0.717 nan 8.270 nan 0.000 0.422 411 H N -0.233 118.924 119.070 0.145 0.000 2.834 411 H HA 0.790 5.345 4.556 -0.002 0.000 0.369 411 H C 0.141 175.585 175.328 0.193 0.000 1.174 411 H CA 0.182 56.312 56.048 0.137 0.000 1.165 411 H CB 1.985 31.816 29.762 0.114 0.000 1.820 411 H HN 0.708 nan 8.280 nan 0.000 0.558 412 A N 1.436 124.421 122.820 0.275 0.000 2.306 412 A HA 0.597 4.916 4.320 -0.002 0.000 0.314 412 A C -1.074 176.662 177.584 0.254 0.000 1.164 412 A CA -0.570 51.578 52.037 0.185 0.000 0.822 412 A CB -0.215 18.822 19.000 0.061 0.000 1.130 412 A HN 0.595 nan 8.150 nan 0.000 0.496 413 F N 0.710 120.691 119.950 0.052 0.000 2.539 413 F HA 0.734 5.260 4.527 -0.002 0.000 0.318 413 F C 0.398 176.209 175.800 0.019 0.000 1.135 413 F CA -0.758 57.261 58.000 0.033 0.000 0.915 413 F CB 0.922 39.934 39.000 0.020 0.000 1.176 413 F HN 0.711 nan 8.300 nan 0.000 0.440 414 G N 2.301 111.117 108.800 0.026 0.000 2.588 414 G HA2 0.473 4.432 3.960 -0.002 0.000 0.281 414 G HA3 0.473 4.432 3.960 -0.002 0.000 0.281 414 G C -2.276 172.624 174.900 -0.000 0.000 1.236 414 G CA -1.749 43.325 45.100 -0.042 0.000 0.969 414 G HN 0.482 nan 8.290 nan 0.000 0.504 415 P HA -0.010 nan 4.420 nan 0.000 0.225 415 P C 1.268 178.600 177.300 0.054 0.000 1.156 415 P CA 1.132 64.237 63.100 0.008 0.000 0.787 415 P CB 0.147 31.835 31.700 -0.020 0.000 0.802 416 D N 0.189 120.620 120.400 0.053 0.000 2.144 416 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 416 D C 1.873 178.231 176.300 0.097 0.000 0.984 416 D CA 1.043 55.081 54.000 0.063 0.000 0.834 416 D CB -1.102 39.726 40.800 0.047 0.000 0.955 416 D HN 0.203 nan 8.370 nan 0.000 0.465 417 I N 0.814 121.465 120.570 0.135 0.000 2.202 417 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 417 I C 2.391 178.639 176.117 0.218 0.000 1.091 417 I CA 1.418 62.824 61.300 0.177 0.000 1.368 417 I CB -0.519 37.614 38.000 0.222 0.000 1.058 417 I HN 0.011 nan 8.210 nan 0.000 0.410 418 T N -0.039 114.673 114.554 0.263 0.000 2.622 418 T HA -0.273 4.076 4.350 -0.002 0.000 0.266 418 T C 1.567 176.391 174.700 0.206 0.000 1.047 418 T CA 2.097 64.353 62.100 0.260 0.000 1.159 418 T CB -0.456 68.564 68.868 0.253 0.000 0.863 418 T HN 0.373 nan 8.240 nan 0.000 0.422 419 D N 0.756 121.237 120.400 0.135 0.000 2.106 419 D HA -0.157 4.482 4.640 -0.002 0.000 0.191 419 D C 2.299 178.650 176.300 0.085 0.000 0.997 419 D CA 1.453 55.507 54.000 0.090 0.000 0.834 419 D CB -0.240 40.595 40.800 0.058 0.000 0.956 419 D HN 0.311 nan 8.370 nan 0.000 0.448 420 R N -1.091 119.465 120.500 0.093 0.000 2.113 420 R HA -0.209 4.130 4.340 -0.002 0.000 0.244 420 R C 2.388 178.735 176.300 0.078 0.000 1.142 420 R CA 1.703 57.847 56.100 0.072 0.000 0.953 420 R CB -0.836 29.513 30.300 0.081 0.000 0.860 420 R HN 0.329 nan 8.270 nan 0.000 0.438 421 F N 0.854 120.810 119.950 0.011 0.000 2.102 421 F HA -0.118 4.407 4.527 -0.002 0.000 0.298 421 F C 1.833 177.623 175.800 -0.017 0.000 1.105 421 F CA 1.478 59.476 58.000 -0.003 0.000 1.239 421 F CB -0.122 38.887 39.000 0.015 0.000 0.991 421 F HN 0.004 nan 8.300 nan 0.000 0.474 422 L N 0.529 121.806 121.223 0.091 0.000 2.012 422 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 422 L C 2.672 179.467 176.870 -0.126 0.000 1.073 422 L CA 1.983 56.814 54.840 -0.015 0.000 0.748 422 L CB -0.788 41.306 42.059 0.058 0.000 0.891 422 L HN 0.182 nan 8.230 nan 0.000 0.431 423 R N -0.505 119.944 120.500 -0.086 0.000 2.090 423 R HA -0.070 4.269 4.340 -0.002 0.000 0.228 423 R C 1.940 178.156 176.300 -0.141 0.000 1.110 423 R CA 1.273 57.317 56.100 -0.094 0.000 0.973 423 R CB -0.719 29.550 30.300 -0.051 0.000 0.869 423 R HN 0.296 nan 8.270 nan 0.000 0.440 424 N N 1.086 119.680 118.700 -0.177 0.000 2.205 424 N HA -0.118 4.621 4.740 -0.002 0.000 0.186 424 N C 0.747 176.078 175.510 -0.299 0.000 1.015 424 N CA 1.164 54.082 53.050 -0.220 0.000 0.862 424 N CB -0.226 38.122 38.487 -0.232 0.000 0.986 424 N HN 0.374 nan 8.380 nan 0.000 0.429 425 N N 0.475 118.928 118.700 -0.412 0.000 2.214 425 N HA 0.087 4.826 4.740 -0.002 0.000 0.214 425 N C -0.575 174.771 175.510 -0.272 0.000 1.132 425 N CA 0.018 52.813 53.050 -0.425 0.000 0.856 425 N CB 0.721 38.769 38.487 -0.732 0.000 1.020 425 N HN 0.137 nan 8.380 nan 0.000 0.509 426 K N 0.679 120.954 120.400 -0.209 0.000 3.096 426 K HA -0.158 4.161 4.320 -0.002 0.000 0.266 426 K C -0.540 175.963 176.600 -0.162 0.000 1.043 426 K CA 0.534 56.727 56.287 -0.157 0.000 0.758 426 K CB -1.480 30.937 32.500 -0.138 0.000 1.260 426 K HN 0.267 nan 8.250 nan 0.000 0.481 427 L N -0.632 120.494 121.223 -0.162 0.000 2.331 427 L HA 0.400 4.739 4.340 -0.002 0.000 0.268 427 L C 1.776 178.558 176.870 -0.146 0.000 1.015 427 L CA -1.060 53.681 54.840 -0.166 0.000 0.807 427 L CB 1.117 43.108 42.059 -0.113 0.000 1.293 427 L HN 0.063 nan 8.230 nan 0.000 0.451 428 R N 0.130 120.505 120.500 -0.207 0.000 2.074 428 R HA 0.227 4.566 4.340 -0.002 0.000 0.218 428 R C -0.167 176.143 176.300 0.016 0.000 1.137 428 R CA 0.651 56.690 56.100 -0.101 0.000 0.998 428 R CB 0.370 30.588 30.300 -0.137 0.000 0.895 428 R HN 0.525 nan 8.270 nan 0.000 0.442 429 K N 0.130 120.547 120.400 0.029 0.000 2.533 429 K HA 0.390 4.709 4.320 -0.002 0.000 0.272 429 K C -1.153 175.423 176.600 -0.039 0.000 0.985 429 K CA -0.826 55.507 56.287 0.076 0.000 0.876 429 K CB 2.292 34.928 32.500 0.226 0.000 1.452 429 K HN -0.169 nan 8.250 nan 0.000 0.439 430 I N 2.043 122.632 120.570 0.032 0.000 2.385 430 I HA 0.335 4.504 4.170 -0.002 0.000 0.294 430 I C -0.606 175.613 176.117 0.170 0.000 0.988 430 I CA -0.373 60.942 61.300 0.026 0.000 1.265 430 I CB 0.181 38.248 38.000 0.112 0.000 1.388 430 I HN 0.397 nan 8.210 nan 0.000 0.480 431 F N 5.740 125.723 119.950 0.055 0.000 2.458 431 F HA 0.686 5.212 4.527 -0.002 0.000 0.336 431 F C 0.450 176.247 175.800 -0.005 0.000 1.114 431 F CA -1.159 56.843 58.000 0.003 0.000 0.987 431 F CB 1.303 40.282 39.000 -0.035 0.000 1.130 431 F HN 0.472 nan 8.300 nan 0.000 0.458 432 R N -0.143 120.468 120.500 0.186 0.000 2.870 432 R HA 0.923 5.262 4.340 -0.002 0.000 0.262 432 R C -0.960 175.358 176.300 0.030 0.000 1.112 432 R CA -0.788 55.361 56.100 0.081 0.000 0.976 432 R CB 1.108 31.451 30.300 0.071 0.000 1.261 432 R HN 0.389 nan 8.270 nan 0.000 0.453 433 S N -2.399 113.275 115.700 -0.044 0.000 4.228 433 S HA 0.257 4.726 4.470 -0.002 0.000 0.207 433 S C -0.405 174.125 174.600 -0.116 0.000 1.152 433 S CA 0.273 58.450 58.200 -0.040 0.000 1.645 433 S CB -0.274 62.932 63.200 0.011 0.000 1.307 433 S HN 0.971 nan 8.310 nan 0.000 0.761 434 H N 1.056 119.866 119.070 -0.433 0.000 4.188 434 H HA -0.151 4.404 4.556 -0.002 0.000 0.157 434 H C -0.444 174.806 175.328 -0.131 0.000 0.845 434 H CA 1.840 57.584 56.048 -0.505 0.000 1.246 434 H CB -0.946 28.338 29.762 -0.796 0.000 0.933 434 H HN 0.490 nan 8.280 nan 0.000 0.413 435 E N -0.001 120.122 120.200 -0.128 0.000 2.272 435 E HA 0.372 4.720 4.350 -0.002 0.000 0.269 435 E C -0.476 175.831 176.600 -0.488 0.000 0.877 435 E CA -0.784 55.450 56.400 -0.276 0.000 0.755 435 E CB 2.502 32.055 29.700 -0.245 0.000 1.192 435 E HN 0.223 nan 8.360 nan 0.000 0.422 436 L N 3.216 123.882 121.223 -0.928 0.000 2.525 436 L HA 0.101 4.440 4.340 -0.002 0.000 0.278 436 L C -0.329 176.097 176.870 -0.739 0.000 1.218 436 L CA 0.495 54.419 54.840 -1.528 0.000 0.878 436 L CB 0.086 41.462 42.059 -1.138 0.000 1.127 436 L HN 0.439 nan 8.230 nan 0.000 0.492 440 G N -0.698 108.085 108.800 -0.028 0.000 3.078 440 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.227 440 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.227 440 G C 0.788 175.690 174.900 0.003 0.000 1.306 440 G CA 1.248 46.344 45.100 -0.007 0.000 0.841 440 G HN 2.007 nan 8.290 nan 0.000 0.530 441 V N 0.634 120.532 119.914 -0.027 0.000 2.735 441 V HA 0.858 4.977 4.120 -0.002 0.000 0.310 441 V C -0.833 175.248 176.094 -0.021 0.000 1.061 441 V CA 0.241 62.517 62.300 -0.042 0.000 0.913 441 V CB 1.930 33.691 31.823 -0.102 0.000 1.005 441 V HN 1.013 nan 8.190 nan 0.000 0.428 442 Q N 4.220 124.014 119.800 -0.010 0.000 2.356 442 Q HA 0.523 4.862 4.340 -0.002 0.000 0.270 442 Q C -1.677 174.375 176.000 0.086 0.000 1.058 442 Q CA -0.536 55.284 55.803 0.029 0.000 0.802 442 Q CB 1.921 30.653 28.738 -0.010 0.000 1.303 442 Q HN 0.854 nan 8.270 nan 0.000 0.444 443 F N 3.080 123.006 119.950 -0.040 0.000 2.424 443 F HA 0.447 4.973 4.527 -0.002 0.000 0.356 443 F C -0.428 175.364 175.800 -0.013 0.000 1.110 443 F CA 0.199 58.187 58.000 -0.019 0.000 1.161 443 F CB 0.650 39.640 39.000 -0.016 0.000 1.115 443 F HN 0.638 nan 8.300 nan 0.000 0.507 444 E N 3.110 123.104 120.200 -0.343 0.000 2.410 444 E HA 0.251 4.600 4.350 -0.002 0.000 0.269 444 E C -1.060 175.348 176.600 -0.320 0.000 0.937 444 E CA -1.055 55.202 56.400 -0.239 0.000 0.793 444 E CB 1.598 31.212 29.700 -0.143 0.000 1.314 444 E HN 0.541 nan 8.360 nan 0.000 0.447 445 Q N 1.495 121.180 119.800 -0.191 0.000 2.435 445 Q HA -0.243 4.096 4.340 -0.002 0.000 0.312 445 Q C -0.836 175.063 176.000 -0.167 0.000 1.333 445 Q CA 0.479 56.192 55.803 -0.150 0.000 0.883 445 Q CB -1.077 27.586 28.738 -0.126 0.000 1.170 445 Q HN 0.453 nan 8.270 nan 0.000 0.443 446 K N -2.686 117.620 120.400 -0.157 0.000 3.071 446 K HA -0.282 4.037 4.320 -0.002 0.000 0.265 446 K C 0.840 177.336 176.600 -0.174 0.000 1.060 446 K CA 1.296 57.542 56.287 -0.070 0.000 0.767 446 K CB -2.220 30.278 32.500 -0.004 0.000 1.241 446 K HN 1.095 nan 8.250 nan 0.000 0.486 447 G N -0.171 108.183 108.800 -0.744 0.000 2.225 447 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.254 447 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.254 447 G C 0.884 175.566 174.900 -0.364 0.000 0.988 447 G CA 0.542 45.084 45.100 -0.929 0.000 0.625 447 G HN 0.277 nan 8.290 nan 0.000 0.527 448 K N -0.391 119.887 120.400 -0.203 0.000 2.362 448 K HA 0.312 4.631 4.320 -0.002 0.000 0.200 448 K C 1.216 177.810 176.600 -0.010 0.000 1.046 448 K CA 0.939 57.197 56.287 -0.047 0.000 0.952 448 K CB 0.168 32.667 32.500 -0.002 0.000 0.753 448 K HN 0.643 nan 8.250 nan 0.000 0.466 452 V N 4.917 124.809 119.914 -0.035 0.000 2.417 452 V HA 0.904 5.023 4.120 -0.002 0.000 0.291 452 V C -1.570 174.561 176.094 0.061 0.000 1.024 452 V CA -0.730 61.546 62.300 -0.041 0.000 0.861 452 V CB 1.212 32.940 31.823 -0.159 0.000 0.985 452 V HN 0.814 nan 8.190 nan 0.000 0.436 453 F N 4.987 124.882 119.950 -0.091 0.000 2.536 453 F HA 0.629 5.155 4.527 -0.002 0.000 0.322 453 F C 0.332 176.109 175.800 -0.039 0.000 1.144 453 F CA -0.122 57.832 58.000 -0.076 0.000 0.924 453 F CB 2.489 41.413 39.000 -0.127 0.000 1.181 453 F HN 0.438 nan 8.300 nan 0.000 0.438 454 S N 4.689 120.170 115.700 -0.366 0.000 2.661 454 S HA 0.515 4.984 4.470 -0.002 0.000 0.245 454 S C -0.156 174.404 174.600 -0.065 0.000 1.117 454 S CA -0.102 58.088 58.200 -0.017 0.000 1.091 454 S CB 0.668 64.016 63.200 0.246 0.000 0.887 454 S HN 0.719 nan 8.310 nan 0.000 0.491 455 A N 3.501 126.061 122.820 -0.434 0.000 2.664 455 A HA 0.628 4.947 4.320 -0.002 0.000 0.338 455 A C -2.855 174.793 177.584 0.107 0.000 1.280 455 A CA -1.769 50.191 52.037 -0.128 0.000 0.809 455 A CB 0.478 19.360 19.000 -0.197 0.000 1.114 455 A HN 0.179 nan 8.150 nan 0.000 0.479 456 P HA 0.079 nan 4.420 nan 0.000 0.274 456 P C 0.098 177.497 177.300 0.165 0.000 1.231 456 P CA -0.002 63.115 63.100 0.029 0.000 0.790 456 P CB 0.481 32.091 31.700 -0.150 0.000 0.951 457 N N 0.579 119.369 118.700 0.151 0.000 2.699 457 N HA -0.275 4.464 4.740 -0.002 0.000 0.256 457 N C -0.768 174.896 175.510 0.256 0.000 0.993 457 N CA 0.413 53.566 53.050 0.172 0.000 0.759 457 N CB -2.022 36.541 38.487 0.125 0.000 0.906 457 N HN 0.383 nan 8.380 nan 0.000 0.541 458 Y N 0.634 121.034 120.300 0.166 0.000 2.987 458 Y HA -0.082 4.466 4.550 -0.002 0.000 0.339 458 Y C 1.556 177.538 175.900 0.137 0.000 1.272 458 Y CA 0.688 58.905 58.100 0.196 0.000 1.562 458 Y CB 0.015 38.630 38.460 0.259 0.000 1.253 458 Y HN 0.484 nan 8.280 nan 0.000 0.604 459 C N 5.309 124.481 119.300 -0.213 0.000 4.274 459 C HA -0.262 4.197 4.460 -0.002 0.000 0.297 459 C C 0.594 175.574 174.990 -0.017 0.000 1.446 459 C CA 0.771 59.662 59.018 -0.212 0.000 2.016 459 C CB -2.660 24.847 27.740 -0.387 0.000 1.273 459 C HN 1.020 nan 8.230 nan 0.000 0.782 460 D N -1.290 119.165 120.400 0.091 0.000 2.882 460 D HA -0.196 4.443 4.640 -0.002 0.000 0.229 460 D C 0.898 177.239 176.300 0.068 0.000 1.167 460 D CA 1.723 55.796 54.000 0.122 0.000 0.759 460 D CB -1.230 39.655 40.800 0.142 0.000 1.088 460 D HN 0.849 nan 8.370 nan 0.000 0.425 461 S N -1.653 114.085 115.700 0.064 0.000 3.265 461 S HA -0.014 4.454 4.470 -0.002 0.000 0.259 461 S C 1.373 176.010 174.600 0.060 0.000 1.089 461 S CA -0.071 58.155 58.200 0.044 0.000 0.811 461 S CB 0.355 63.563 63.200 0.014 0.000 0.858 461 S HN -0.007 nan 8.310 nan 0.000 0.452 462 Q N 1.165 121.026 119.800 0.102 0.000 2.369 462 Q HA 0.224 4.563 4.340 -0.002 0.000 0.206 462 Q C 1.591 177.631 176.000 0.067 0.000 0.963 462 Q CA 0.954 56.815 55.803 0.096 0.000 0.894 462 Q CB -0.915 27.916 28.738 0.155 0.000 0.965 462 Q HN 0.815 nan 8.270 nan 0.000 0.475 463 G N 3.135 111.979 108.800 0.073 0.000 2.244 463 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.274 463 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.274 463 G C 0.213 175.135 174.900 0.036 0.000 1.002 463 G CA 0.637 45.766 45.100 0.049 0.000 0.740 463 G HN 0.540 nan 8.290 nan 0.000 0.516 464 N N -0.118 118.612 118.700 0.049 0.000 2.467 464 N HA 0.407 5.146 4.740 -0.002 0.000 0.262 464 N C 0.501 176.009 175.510 -0.004 0.000 1.234 464 N CA -0.446 52.615 53.050 0.018 0.000 0.952 464 N CB 1.060 39.556 38.487 0.014 0.000 1.158 464 N HN 0.271 nan 8.380 nan 0.000 0.463 465 L N -0.285 120.912 121.223 -0.045 0.000 2.439 465 L HA 0.415 4.754 4.340 -0.002 0.000 0.261 465 L C 1.374 178.120 176.870 -0.207 0.000 1.153 465 L CA -0.815 53.947 54.840 -0.130 0.000 0.808 465 L CB 0.663 42.669 42.059 -0.089 0.000 1.126 465 L HN 0.694 nan 8.230 nan 0.000 0.460 466 G N -0.274 108.162 108.800 -0.606 0.000 2.461 466 G HA2 0.635 4.594 3.960 -0.002 0.000 0.329 466 G HA3 0.635 4.594 3.960 -0.002 0.000 0.329 466 G C -0.595 174.055 174.900 -0.417 0.000 1.170 466 G CA -0.336 44.324 45.100 -0.734 0.000 0.935 466 G HN 0.775 nan 8.290 nan 0.000 0.492 467 G N -2.024 106.773 108.800 -0.004 0.000 2.569 467 G HA2 0.697 4.656 3.960 -0.002 0.000 0.300 467 G HA3 0.697 4.656 3.960 -0.002 0.000 0.300 467 G C -1.660 173.256 174.900 0.027 0.000 1.269 467 G CA -0.579 44.559 45.100 0.063 0.000 0.959 467 G HN 1.255 nan 8.290 nan 0.000 0.478 468 V N 0.068 119.843 119.914 -0.232 0.000 3.120 468 V HA 0.677 4.796 4.120 -0.002 0.000 0.303 468 V C -1.415 174.304 176.094 -0.624 0.000 1.238 468 V CA -0.894 61.092 62.300 -0.523 0.000 1.008 468 V CB 2.171 33.456 31.823 -0.897 0.000 1.064 468 V HN 0.657 nan 8.190 nan 0.000 0.434 469 I N 4.930 125.095 120.570 -0.675 0.000 2.466 469 I HA 0.420 4.589 4.170 -0.002 0.000 0.279 469 I C -0.969 174.788 176.117 -0.601 0.000 1.033 469 I CA -0.472 60.455 61.300 -0.622 0.000 1.123 469 I CB 1.280 38.832 38.000 -0.747 0.000 1.237 469 I HN 0.697 nan 8.210 nan 0.000 0.460 470 H N 4.542 123.429 119.070 -0.305 0.000 2.819 470 H HA 0.216 4.770 4.556 -0.002 0.000 0.303 470 H C 0.082 175.297 175.328 -0.189 0.000 1.058 470 H CA -0.243 55.656 56.048 -0.247 0.000 1.471 470 H CB 1.108 30.739 29.762 -0.218 0.000 1.480 470 H HN 0.355 nan 8.280 nan 0.000 0.517 471 V N 4.759 124.640 119.914 -0.056 0.000 2.432 471 V HA 0.395 4.514 4.120 -0.002 0.000 0.271 471 V C -0.602 175.512 176.094 0.034 0.000 1.046 471 V CA -0.353 61.943 62.300 -0.006 0.000 0.945 471 V CB 0.353 32.195 31.823 0.031 0.000 0.992 471 V HN 0.544 nan 8.190 nan 0.000 0.471 472 V N 7.632 127.579 119.914 0.055 0.000 2.501 472 V HA 0.376 4.494 4.120 -0.002 0.000 0.277 472 V C -2.548 173.609 176.094 0.106 0.000 1.004 472 V CA -1.404 60.940 62.300 0.074 0.000 0.862 472 V CB 1.668 33.525 31.823 0.057 0.000 1.035 472 V HN 0.812 nan 8.190 nan 0.000 0.448 473 P HA 0.230 nan 4.420 nan 0.000 0.262 473 P C 1.132 178.405 177.300 -0.045 0.000 1.199 473 P CA 1.402 64.535 63.100 0.054 0.000 0.763 473 P CB 0.740 32.470 31.700 0.051 0.000 0.790 474 G N 2.926 111.676 108.800 -0.084 0.000 2.189 474 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.267 474 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.267 474 G C 0.586 175.263 174.900 -0.371 0.000 0.975 474 G CA -0.090 44.877 45.100 -0.222 0.000 0.644 474 G HN 0.702 nan 8.290 nan 0.000 0.537 475 H N 0.463 119.537 119.070 0.007 0.000 2.475 475 H HA 0.425 4.980 4.556 -0.002 0.000 0.276 475 H C 1.577 176.901 175.328 -0.007 0.000 1.126 475 H CA 0.133 56.178 56.048 -0.006 0.000 1.023 475 H CB 0.182 29.932 29.762 -0.020 0.000 1.669 475 H HN 0.474 nan 8.280 nan 0.000 0.573 476 G N 0.901 109.740 108.800 0.066 0.000 2.636 476 G HA2 0.353 4.312 3.960 -0.002 0.000 0.246 476 G HA3 0.353 4.312 3.960 -0.002 0.000 0.246 476 G C -0.016 174.904 174.900 0.034 0.000 1.216 476 G CA -0.388 44.739 45.100 0.046 0.000 0.854 476 G HN 0.282 nan 8.290 nan 0.000 0.572 477 I N 1.090 121.672 120.570 0.020 0.000 2.420 477 I HA 0.154 4.322 4.170 -0.002 0.000 0.282 477 I C -0.683 175.428 176.117 -0.009 0.000 1.019 477 I CA -0.727 60.578 61.300 0.008 0.000 1.130 477 I CB 1.616 39.621 38.000 0.009 0.000 1.262 477 I HN 0.093 nan 8.210 nan 0.000 0.454 478 L N 5.913 127.128 121.223 -0.013 0.000 2.426 478 L HA 0.307 4.646 4.340 -0.002 0.000 0.271 478 L C 0.049 176.888 176.870 -0.052 0.000 1.169 478 L CA 0.578 55.398 54.840 -0.033 0.000 0.836 478 L CB 0.654 42.698 42.059 -0.025 0.000 1.112 478 L HN 0.599 nan 8.230 nan 0.000 0.465 479 Q N 1.930 121.676 119.800 -0.090 0.000 2.289 479 Q HA 0.689 5.028 4.340 -0.002 0.000 0.270 479 Q C -1.008 174.898 176.000 -0.156 0.000 1.038 479 Q CA -0.858 54.884 55.803 -0.102 0.000 0.812 479 Q CB 1.842 30.522 28.738 -0.097 0.000 1.300 479 Q HN 0.778 nan 8.270 nan 0.000 0.427 480 A N 1.903 124.649 122.820 -0.122 0.000 2.548 480 A HA 0.436 4.755 4.320 -0.002 0.000 0.247 480 A C 1.208 178.677 177.584 -0.191 0.000 1.067 480 A CA 1.120 53.072 52.037 -0.141 0.000 0.757 480 A CB -0.692 18.258 19.000 -0.084 0.000 0.996 480 A HN 1.480 nan 8.150 nan 0.000 0.504 481 G N 2.293 110.917 108.800 -0.293 0.000 2.212 481 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.266 481 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.266 481 G C 0.982 175.599 174.900 -0.471 0.000 0.978 481 G CA 0.941 45.847 45.100 -0.324 0.000 0.632 481 G HN 0.855 nan 8.290 nan 0.000 0.537 482 R N -0.959 119.227 120.500 -0.523 0.000 2.350 482 R HA 0.212 4.551 4.340 -0.002 0.000 0.199 482 R C 0.324 176.376 176.300 -0.413 0.000 0.876 482 R CA 0.569 56.441 56.100 -0.380 0.000 1.062 482 R CB 0.480 30.682 30.300 -0.163 0.000 1.263 482 R HN 0.335 nan 8.270 nan 0.000 0.641 483 N N 1.168 119.621 118.700 -0.412 0.000 2.503 483 N HA 0.006 4.745 4.740 -0.002 0.000 0.287 483 N C -1.337 174.083 175.510 -0.150 0.000 1.096 483 N CA -0.357 52.585 53.050 -0.181 0.000 0.936 483 N CB 1.612 40.059 38.487 -0.067 0.000 1.570 483 N HN -0.017 nan 8.380 nan 0.000 0.504 484 D N 0.553 120.951 120.400 -0.003 0.000 2.431 484 D HA 0.138 4.777 4.640 -0.002 0.000 0.213 484 D C -0.686 175.672 176.300 0.098 0.000 1.130 484 D CA 0.016 54.043 54.000 0.046 0.000 0.834 484 D CB 0.167 41.043 40.800 0.128 0.000 0.985 484 D HN 0.399 nan 8.370 nan 0.000 0.504 485 D N 0.991 121.458 120.400 0.112 0.000 2.308 485 D HA 0.090 4.729 4.640 -0.002 0.000 0.242 485 D C 0.785 177.136 176.300 0.085 0.000 1.059 485 D CA -0.284 53.794 54.000 0.130 0.000 0.830 485 D CB 1.694 42.617 40.800 0.205 0.000 1.161 485 D HN -0.139 nan 8.370 nan 0.000 0.494 486 Q N 2.254 122.097 119.800 0.072 0.000 2.515 486 Q HA 0.007 4.346 4.340 -0.002 0.000 0.212 486 Q C 0.161 176.191 176.000 0.049 0.000 0.970 486 Q CA 0.502 56.331 55.803 0.043 0.000 0.941 486 Q CB 0.303 29.053 28.738 0.021 0.000 0.998 486 Q HN 0.406 nan 8.270 nan 0.000 0.518 487 N N -0.125 118.630 118.700 0.092 0.000 2.205 487 N HA 0.081 4.820 4.740 -0.002 0.000 0.201 487 N C -0.420 175.129 175.510 0.065 0.000 1.128 487 N CA 0.108 53.220 53.050 0.104 0.000 0.867 487 N CB 0.816 39.425 38.487 0.203 0.000 0.996 487 N HN 0.081 nan 8.380 nan 0.000 0.503 488 L N 1.351 122.595 121.223 0.034 0.000 2.341 488 L HA 0.535 4.874 4.340 -0.002 0.000 0.278 488 L C -0.196 176.665 176.870 -0.015 0.000 1.005 488 L CA -0.681 54.140 54.840 -0.031 0.000 0.818 488 L CB 1.831 43.852 42.059 -0.064 0.000 1.259 488 L HN -0.099 nan 8.230 nan 0.000 0.418 489 I N 4.551 125.115 120.570 -0.010 0.000 2.362 489 I HA 0.383 4.552 4.170 -0.002 0.000 0.289 489 I C -0.581 175.515 176.117 -0.036 0.000 0.994 489 I CA -0.609 60.705 61.300 0.023 0.000 1.158 489 I CB 1.659 39.717 38.000 0.098 0.000 1.315 489 I HN 0.255 nan 8.210 nan 0.000 0.451 490 I N 6.409 126.941 120.570 -0.063 0.000 2.304 490 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 490 I C 0.339 176.423 176.117 -0.056 0.000 1.018 490 I CA -0.393 60.834 61.300 -0.122 0.000 1.260 490 I CB 0.432 38.374 38.000 -0.098 0.000 1.390 490 I HN 0.637 nan 8.210 nan 0.000 0.475 491 E N 4.381 124.520 120.200 -0.102 0.000 2.299 491 E HA 0.758 5.107 4.350 -0.002 0.000 0.260 491 E C -0.425 176.222 176.600 0.079 0.000 0.944 491 E CA -0.805 55.619 56.400 0.041 0.000 0.815 491 E CB 2.421 32.239 29.700 0.197 0.000 1.252 491 E HN 0.609 nan 8.360 nan 0.000 0.418 492 T N -1.540 113.173 114.554 0.264 0.000 2.883 492 T HA 0.740 5.089 4.350 -0.002 0.000 0.296 492 T C -0.850 174.163 174.700 0.522 0.000 1.117 492 T CA -0.966 61.309 62.100 0.291 0.000 1.006 492 T CB 0.891 69.823 68.868 0.105 0.000 1.191 492 T HN 0.509 nan 8.240 nan 0.000 0.508 493 F N -1.390 118.705 119.950 0.243 0.000 2.619 493 F HA 0.790 5.316 4.527 -0.002 0.000 0.308 493 F C -0.745 175.123 175.800 0.114 0.000 1.097 493 F CA -1.147 56.959 58.000 0.177 0.000 0.953 493 F CB 1.359 40.472 39.000 0.189 0.000 1.287 493 F HN 0.640 nan 8.300 nan 0.000 0.446 494 E N 1.887 122.171 120.200 0.141 0.000 2.283 494 E HA 0.597 4.946 4.350 -0.002 0.000 0.267 494 E C -0.285 176.379 176.600 0.106 0.000 1.045 494 E CA -1.106 55.325 56.400 0.051 0.000 0.884 494 E CB 1.692 31.429 29.700 0.061 0.000 1.106 494 E HN 0.890 nan 8.360 nan 0.000 0.408 495 A N 1.577 124.437 122.820 0.066 0.000 2.406 495 A HA 0.291 4.610 4.320 -0.002 0.000 0.243 495 A C -0.121 177.530 177.584 0.112 0.000 1.082 495 A CA -0.261 51.845 52.037 0.115 0.000 0.786 495 A CB 0.565 19.627 19.000 0.103 0.000 1.029 495 A HN 0.339 nan 8.150 nan 0.000 0.495 496 V N 0.686 120.677 119.914 0.129 0.000 3.074 496 V HA 0.286 4.404 4.120 -0.002 0.000 0.314 496 V C 0.094 176.220 176.094 0.053 0.000 1.117 496 V CA -0.797 61.559 62.300 0.093 0.000 1.014 496 V CB 1.993 33.885 31.823 0.114 0.000 1.057 496 V HN 1.029 nan 8.190 nan 0.000 0.438 497 E N 1.874 122.072 120.200 -0.003 0.000 2.398 497 E HA 0.329 4.678 4.350 -0.002 0.000 0.263 497 E C -1.201 175.296 176.600 -0.172 0.000 1.046 497 E CA 0.067 56.402 56.400 -0.108 0.000 0.908 497 E CB 0.680 30.324 29.700 -0.093 0.000 0.963 497 E HN 0.812 nan 8.360 nan 0.000 0.431 498 H N -0.647 118.254 119.070 -0.281 0.000 2.980 498 H HA 0.472 5.027 4.556 -0.002 0.000 0.367 498 H C -2.868 172.243 175.328 -0.362 0.000 1.206 498 H CA -2.493 53.151 56.048 -0.673 0.000 1.126 498 H CB 0.054 29.365 29.762 -0.752 0.000 1.838 498 H HN 0.166 nan 8.280 nan 0.000 0.552 499 P HA 0.014 nan 4.420 nan 0.000 0.269 499 P C -0.451 177.015 177.300 0.277 0.000 1.211 499 P CA -0.063 63.112 63.100 0.125 0.000 0.781 499 P CB 0.494 32.355 31.700 0.267 0.000 0.877 500 D N 1.777 122.263 120.400 0.143 0.000 2.669 500 D HA 0.086 4.725 4.640 -0.002 0.000 0.229 500 D C 0.093 176.458 176.300 0.108 0.000 1.092 500 D CA 0.951 55.011 54.000 0.099 0.000 1.175 500 D CB -0.858 39.968 40.800 0.042 0.000 1.133 500 D HN 0.225 nan 8.370 nan 0.000 0.471 501 I N 0.945 121.628 120.570 0.189 0.000 2.533 501 I HA 0.140 4.308 4.170 -0.002 0.000 0.290 501 I C 0.454 176.590 176.117 0.032 0.000 1.056 501 I CA -1.101 60.211 61.300 0.021 0.000 1.057 501 I CB 2.421 40.340 38.000 -0.135 0.000 1.240 501 I HN -0.089 nan 8.210 nan 0.000 0.423 502 K N 7.460 127.804 120.400 -0.093 0.000 2.187 502 K HA 0.370 4.689 4.320 -0.002 0.000 0.247 502 K C -2.452 174.085 176.600 -0.104 0.000 1.019 502 K CA -0.629 55.617 56.287 -0.070 0.000 0.893 502 K CB 0.434 32.865 32.500 -0.116 0.000 1.025 502 K HN 0.140 nan 8.250 nan 0.000 0.500 506 Y N 0.000 120.159 120.300 -0.235 0.000 2.660 506 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 506 Y CA 0.000 57.955 58.100 -0.243 0.000 1.940 506 Y CB 0.000 38.293 38.460 -0.279 0.000 1.050 506 Y HN 0.000 nan 8.280 nan 0.000 0.758