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 2nxx_1_C DATA FIRST_RESID 180 DATA SEQUENCE DMPLERIIEA EKRVECNDPL VALVVNENNT TVNNICQATH KQLFQLVQWA DATA SEQUENCE KLVPHFTSLP LTDQVQLLRA GWNELLIAAF SHRSMQAQDA IVLATGLTVN DATA SEQUENCE KSTAHAVGVG NIYDRVLSEL VNKMKEMKMD KTELGCLRAI ILYNPDVRGI DATA SEQUENCE KSVQEVEMLR EKIYGVLEEY TRTTHPNEPG RFAKLLLRLP ALRSIGLKCL DATA SEQUENCE EHLFFFKLIG DVPIDTFLME MLEGT 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 180 D HA 0.000 nan 4.640 nan 0.000 0.175 180 D C 0.000 176.346 176.300 0.077 0.000 2.045 180 D CA 0.000 54.003 54.000 0.005 0.000 0.868 180 D CB 0.000 40.838 40.800 0.063 0.000 0.688 181 M N 3.396 123.026 119.600 0.051 0.000 2.016 181 M HA 0.343 4.823 4.480 0.000 0.000 0.315 181 M C -2.540 173.791 176.300 0.053 0.000 0.930 181 M CA -1.821 53.518 55.300 0.065 0.000 0.899 181 M CB 0.775 33.394 32.600 0.032 0.000 1.401 181 M HN 0.006 nan 8.290 nan 0.000 0.386 182 P HA 0.077 nan 4.420 nan 0.000 0.270 182 P C 0.907 178.217 177.300 0.016 0.000 1.242 182 P CA -0.306 62.810 63.100 0.027 0.000 0.768 182 P CB 0.554 32.261 31.700 0.012 0.000 0.820 183 L N 4.440 125.676 121.223 0.021 0.000 2.353 183 L HA -0.157 4.183 4.340 0.000 0.000 0.220 183 L C 1.477 178.344 176.870 -0.005 0.000 1.133 183 L CA 1.849 56.694 54.840 0.009 0.000 0.798 183 L CB -0.788 41.292 42.059 0.036 0.000 0.922 183 L HN 0.317 nan 8.230 nan 0.000 0.445 184 E N -1.067 119.135 120.200 0.003 0.000 2.051 184 E HA -0.172 4.178 4.350 0.000 0.000 0.189 184 E C 2.201 178.789 176.600 -0.020 0.000 0.979 184 E CA 0.663 57.062 56.400 -0.003 0.000 0.803 184 E CB -0.180 29.522 29.700 0.003 0.000 0.761 184 E HN 0.208 nan 8.360 nan 0.000 0.451 185 R N 1.035 121.519 120.500 -0.026 0.000 2.091 185 R HA -0.095 4.245 4.340 0.000 0.000 0.238 185 R C 2.088 178.348 176.300 -0.067 0.000 1.136 185 R CA 1.227 57.297 56.100 -0.050 0.000 0.959 185 R CB -0.394 29.875 30.300 -0.052 0.000 0.856 185 R HN 0.228 nan 8.270 nan 0.000 0.437 186 I N 0.143 120.682 120.570 -0.052 0.000 2.233 186 I HA -0.228 3.942 4.170 0.000 0.000 0.243 186 I C 1.876 177.973 176.117 -0.034 0.000 1.093 186 I CA 1.073 62.340 61.300 -0.055 0.000 1.380 186 I CB -0.404 37.575 38.000 -0.034 0.000 1.067 186 I HN 0.164 nan 8.210 nan 0.000 0.413 187 I N -0.217 120.330 120.570 -0.038 0.000 2.454 187 I HA -0.206 3.964 4.170 0.000 0.000 0.254 187 I C 2.250 178.360 176.117 -0.012 0.000 1.156 187 I CA 1.577 62.858 61.300 -0.032 0.000 1.433 187 I CB -0.746 37.235 38.000 -0.032 0.000 1.082 187 I HN 0.119 nan 8.210 nan 0.000 0.432 188 E N 1.959 122.147 120.200 -0.020 0.000 2.028 188 E HA -0.095 4.255 4.350 0.000 0.000 0.191 188 E C 2.265 178.856 176.600 -0.016 0.000 0.988 188 E CA 1.818 58.206 56.400 -0.019 0.000 0.799 188 E CB -0.650 29.030 29.700 -0.032 0.000 0.755 188 E HN 0.499 nan 8.360 nan 0.000 0.447 189 A N 0.434 123.224 122.820 -0.050 0.000 1.948 189 A HA -0.245 4.075 4.320 0.000 0.000 0.220 189 A C 2.189 179.856 177.584 0.139 0.000 1.177 189 A CA 2.109 54.104 52.037 -0.070 0.000 0.636 189 A CB -0.771 18.040 19.000 -0.316 0.000 0.815 189 A HN 0.345 nan 8.150 nan 0.000 0.449 190 E N -0.459 119.842 120.200 0.169 0.000 2.285 190 E HA -0.054 4.296 4.350 0.000 0.000 0.194 190 E C 1.906 178.541 176.600 0.059 0.000 0.997 190 E CA 1.207 57.709 56.400 0.172 0.000 0.845 190 E CB -0.094 29.653 29.700 0.079 0.000 0.782 190 E HN 0.653 nan 8.360 nan 0.000 0.491 191 K N -0.184 120.240 120.400 0.041 0.000 2.067 191 K HA -0.070 4.250 4.320 0.000 0.000 0.203 191 K C 2.115 178.731 176.600 0.026 0.000 1.048 191 K CA 0.704 57.005 56.287 0.023 0.000 0.954 191 K CB -0.015 32.494 32.500 0.015 0.000 0.737 191 K HN -0.104 nan 8.250 nan 0.000 0.444 192 R N 0.486 121.001 120.500 0.025 0.000 2.211 192 R HA -0.082 4.258 4.340 0.000 0.000 0.240 192 R C 1.258 177.575 176.300 0.029 0.000 1.144 192 R CA 1.369 57.482 56.100 0.021 0.000 0.992 192 R CB -0.104 30.197 30.300 0.002 0.000 0.869 192 R HN 0.118 nan 8.270 nan 0.000 0.462 193 V N 0.094 120.031 119.914 0.037 0.000 3.643 193 V HA 0.089 4.209 4.120 0.000 0.000 0.280 193 V C 0.312 176.415 176.094 0.015 0.000 1.351 193 V CA -0.143 62.173 62.300 0.026 0.000 1.073 193 V CB -0.174 31.665 31.823 0.027 0.000 0.863 193 V HN 0.327 nan 8.190 nan 0.000 0.436 194 E N 1.158 121.368 120.200 0.017 0.000 2.877 194 E HA -0.143 4.207 4.350 0.000 0.000 0.230 194 E C -0.122 176.492 176.600 0.023 0.000 1.126 194 E CA -0.107 56.301 56.400 0.015 0.000 0.946 194 E CB -0.078 29.634 29.700 0.020 0.000 0.965 194 E HN 0.548 nan 8.360 nan 0.000 0.529 195 C N 5.731 125.044 119.300 0.022 0.000 2.463 195 C HA 0.447 4.907 4.460 0.000 0.000 0.380 195 C C -0.276 174.734 174.990 0.033 0.000 1.264 195 C CA -0.457 58.578 59.018 0.028 0.000 2.161 195 C CB 0.111 27.866 27.740 0.026 0.000 2.515 195 C HN 0.845 nan 8.230 nan 0.000 0.565 196 N N 3.642 122.360 118.700 0.030 0.000 3.547 196 N HA 0.144 4.884 4.740 0.000 0.000 0.203 196 N C -1.045 174.480 175.510 0.024 0.000 1.410 196 N CA -0.068 53.000 53.050 0.029 0.000 0.811 196 N CB 0.790 39.297 38.487 0.032 0.000 1.665 196 N HN 0.839 nan 8.380 nan 0.000 0.686 197 D N 0.610 121.022 120.400 0.020 0.000 3.041 197 D HA 0.335 4.975 4.640 0.000 0.000 0.201 197 D C -0.965 175.343 176.300 0.013 0.000 1.432 197 D CA 0.381 54.391 54.000 0.016 0.000 1.469 197 D CB -0.380 40.429 40.800 0.015 0.000 1.051 197 D HN 0.373 nan 8.370 nan 0.000 0.203 198 P HA 0.447 nan 4.420 nan 0.000 0.299 198 P C -0.354 176.951 177.300 0.008 0.000 1.363 198 P CA 0.069 63.174 63.100 0.007 0.000 0.837 198 P CB 1.571 33.273 31.700 0.003 0.000 2.115 199 L N -0.980 120.246 121.223 0.005 0.000 2.436 199 L HA 0.160 4.500 4.340 0.000 0.000 0.298 199 L C -1.373 175.498 176.870 0.001 0.000 1.267 199 L CA -0.004 54.840 54.840 0.006 0.000 0.646 199 L CB -0.480 41.585 42.059 0.009 0.000 0.954 199 L HN -0.158 nan 8.230 nan 0.000 0.516 200 V N 1.849 121.761 119.914 -0.004 0.000 2.405 200 V HA 0.635 4.755 4.120 0.000 0.000 0.264 200 V C 1.367 177.453 176.094 -0.013 0.000 1.048 200 V CA 0.264 62.559 62.300 -0.009 0.000 0.966 200 V CB 0.745 32.560 31.823 -0.012 0.000 1.015 200 V HN 0.589 nan 8.190 nan 0.000 0.477 201 A N 5.607 128.421 122.820 -0.011 0.000 2.498 201 A HA 0.436 4.756 4.320 0.000 0.000 0.239 201 A C -0.225 177.343 177.584 -0.025 0.000 1.068 201 A CA -0.233 51.795 52.037 -0.015 0.000 0.766 201 A CB 0.159 19.153 19.000 -0.010 0.000 1.003 201 A HN 0.812 nan 8.150 nan 0.000 0.497 202 L N 3.121 124.322 121.223 -0.036 0.000 2.426 202 L HA 0.399 4.739 4.340 0.000 0.000 0.271 202 L C -0.087 176.755 176.870 -0.046 0.000 1.169 202 L CA 0.430 55.241 54.840 -0.048 0.000 0.836 202 L CB 1.097 43.116 42.059 -0.067 0.000 1.112 202 L HN 0.417 nan 8.230 nan 0.000 0.465 203 V N 5.720 125.607 119.914 -0.046 0.000 2.364 203 V HA 0.182 4.302 4.120 0.000 0.000 0.272 203 V C 0.332 176.393 176.094 -0.054 0.000 1.036 203 V CA -0.567 61.709 62.300 -0.041 0.000 0.880 203 V CB 1.151 32.955 31.823 -0.032 0.000 0.991 203 V HN 0.627 nan 8.190 nan 0.000 0.460 204 V N 2.352 122.234 119.914 -0.053 0.000 1.984 204 V HA 0.469 4.589 4.120 0.000 0.000 0.272 204 V C 0.137 176.205 176.094 -0.042 0.000 1.706 204 V CA -0.035 62.224 62.300 -0.068 0.000 1.644 204 V CB -1.522 30.268 31.823 -0.055 0.000 1.509 204 V HN 0.807 nan 8.190 nan 0.000 0.511 205 N N 1.501 120.176 118.700 -0.040 0.000 2.416 205 N HA 0.357 5.097 4.740 0.000 0.000 0.276 205 N C -0.213 175.281 175.510 -0.027 0.000 1.261 205 N CA -0.645 52.389 53.050 -0.026 0.000 0.790 205 N CB 2.161 40.636 38.487 -0.019 0.000 1.554 205 N HN 0.473 nan 8.380 nan 0.000 0.481 206 E N 0.207 120.396 120.200 -0.019 0.000 2.296 206 E HA -0.014 4.336 4.350 0.000 0.000 0.196 206 E C 0.013 176.603 176.600 -0.016 0.000 1.143 206 E CA -0.075 56.315 56.400 -0.017 0.000 1.145 206 E CB -0.613 29.080 29.700 -0.012 0.000 1.215 206 E HN 0.420 nan 8.360 nan 0.000 0.447 207 N N 1.518 120.208 118.700 -0.018 0.000 2.523 207 N HA -0.166 4.574 4.740 0.000 0.000 0.208 207 N C 0.400 175.900 175.510 -0.017 0.000 1.313 207 N CA 0.213 53.253 53.050 -0.016 0.000 0.853 207 N CB -0.576 37.902 38.487 -0.016 0.000 1.090 207 N HN 0.139 nan 8.380 nan 0.000 0.463 208 N N -2.058 116.632 118.700 -0.017 0.000 2.628 208 N HA -0.305 4.435 4.740 0.000 0.000 0.247 208 N C -0.528 174.970 175.510 -0.019 0.000 1.157 208 N CA 1.773 54.813 53.050 -0.018 0.000 0.729 208 N CB -1.871 36.607 38.487 -0.015 0.000 1.083 208 N HN 0.427 nan 8.380 nan 0.000 0.554 209 T N -1.059 113.482 114.554 -0.021 0.000 3.098 209 T HA 0.031 4.381 4.350 0.000 0.000 0.246 209 T C 1.912 176.596 174.700 -0.026 0.000 0.983 209 T CA 1.355 63.442 62.100 -0.022 0.000 1.094 209 T CB -0.257 68.599 68.868 -0.020 0.000 1.035 209 T HN 0.587 nan 8.240 nan 0.000 0.456 210 T N 1.512 116.048 114.554 -0.029 0.000 2.803 210 T HA -0.078 4.272 4.350 0.000 0.000 0.269 210 T C 1.977 176.654 174.700 -0.038 0.000 1.052 210 T CA 0.969 63.047 62.100 -0.037 0.000 1.136 210 T CB -1.007 67.835 68.868 -0.043 0.000 0.864 210 T HN 0.153 nan 8.240 nan 0.000 0.467 211 V N 2.641 122.536 119.914 -0.031 0.000 2.594 211 V HA -0.132 3.988 4.120 0.000 0.000 0.253 211 V C 2.492 178.570 176.094 -0.026 0.000 1.069 211 V CA 1.693 63.977 62.300 -0.027 0.000 1.082 211 V CB -0.715 31.095 31.823 -0.022 0.000 0.680 211 V HN 0.593 nan 8.190 nan 0.000 0.469 212 N N -0.125 118.559 118.700 -0.028 0.000 2.402 212 N HA -0.015 4.725 4.740 0.000 0.000 0.174 212 N C 1.617 177.110 175.510 -0.029 0.000 1.027 212 N CA 0.534 53.567 53.050 -0.028 0.000 0.891 212 N CB -0.239 38.232 38.487 -0.027 0.000 1.016 212 N HN 0.461 nan 8.380 nan 0.000 0.439 213 N N 1.545 120.226 118.700 -0.032 0.000 2.188 213 N HA 0.014 4.754 4.740 0.000 0.000 0.184 213 N C 1.875 177.356 175.510 -0.049 0.000 1.018 213 N CA 0.578 53.607 53.050 -0.036 0.000 0.858 213 N CB 0.085 38.549 38.487 -0.038 0.000 0.989 213 N HN 0.277 nan 8.380 nan 0.000 0.426 214 I N 0.214 120.753 120.570 -0.052 0.000 2.193 214 I HA -0.230 3.940 4.170 0.000 0.000 0.240 214 I C 2.689 178.772 176.117 -0.056 0.000 1.084 214 I CA 0.576 61.836 61.300 -0.068 0.000 1.365 214 I CB -0.307 37.661 38.000 -0.053 0.000 1.064 214 I HN 0.183 nan 8.210 nan 0.000 0.410 215 C N 0.829 120.112 119.300 -0.030 0.000 2.413 215 C HA -0.222 4.238 4.460 0.000 0.000 0.277 215 C C 2.925 177.920 174.990 0.009 0.000 1.265 215 C CA 1.621 60.633 59.018 -0.010 0.000 1.752 215 C CB -0.791 26.939 27.740 -0.017 0.000 1.998 215 C HN 0.507 nan 8.230 nan 0.000 0.489 216 Q N 1.110 120.908 119.800 -0.003 0.000 2.046 216 Q HA 0.044 4.384 4.340 0.000 0.000 0.200 216 Q C 2.294 178.310 176.000 0.026 0.000 0.975 216 Q CA 2.558 58.375 55.803 0.024 0.000 0.836 216 Q CB -0.677 28.062 28.738 0.003 0.000 0.896 216 Q HN 0.675 nan 8.270 nan 0.000 0.428 217 A N -0.540 122.259 122.820 -0.036 0.000 1.917 217 A HA -0.232 4.088 4.320 0.000 0.000 0.219 217 A C 2.309 179.821 177.584 -0.120 0.000 1.182 217 A CA 2.180 54.163 52.037 -0.090 0.000 0.633 217 A CB -1.226 17.681 19.000 -0.155 0.000 0.819 217 A HN 0.508 nan 8.150 nan 0.000 0.448 218 T N -1.408 113.076 114.554 -0.115 0.000 2.614 218 T HA -0.184 4.166 4.350 0.000 0.000 0.263 218 T C 1.887 176.627 174.700 0.067 0.000 1.055 218 T CA 1.910 63.964 62.100 -0.078 0.000 1.162 218 T CB -0.558 68.313 68.868 0.004 0.000 0.863 218 T HN 0.768 nan 8.240 nan 0.000 0.414 219 H N 1.256 120.346 119.070 0.033 0.000 2.321 219 H HA -0.083 4.473 4.556 0.000 0.000 0.295 219 H C 2.316 177.730 175.328 0.143 0.000 1.102 219 H CA 2.215 58.323 56.048 0.100 0.000 1.266 219 H CB -0.114 29.681 29.762 0.055 0.000 1.363 219 H HN 0.262 nan 8.280 nan 0.000 0.492 220 K N -0.428 120.012 120.400 0.065 0.000 2.057 220 K HA -0.224 4.096 4.320 0.000 0.000 0.206 220 K C 2.410 179.038 176.600 0.047 0.000 1.050 220 K CA 1.588 57.906 56.287 0.052 0.000 0.935 220 K CB -0.057 32.482 32.500 0.065 0.000 0.715 220 K HN 0.292 nan 8.250 nan 0.000 0.439 221 Q N 0.849 120.656 119.800 0.012 0.000 2.061 221 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 221 Q C 1.929 177.929 176.000 -0.001 0.000 0.984 221 Q CA 1.733 57.538 55.803 0.004 0.000 0.846 221 Q CB -0.101 28.626 28.738 -0.019 0.000 0.902 221 Q HN 0.369 nan 8.270 nan 0.000 0.421 222 L N -0.770 120.479 121.223 0.043 0.000 2.156 222 L HA -0.076 4.264 4.340 0.000 0.000 0.208 222 L C 2.124 179.030 176.870 0.060 0.000 1.095 222 L CA 0.652 55.514 54.840 0.037 0.000 0.770 222 L CB -0.447 41.754 42.059 0.236 0.000 0.914 222 L HN 0.290 nan 8.230 nan 0.000 0.439 223 F N 1.153 121.041 119.950 -0.103 0.000 2.163 223 F HA -0.178 4.349 4.527 0.000 0.000 0.297 223 F C 2.593 178.344 175.800 -0.082 0.000 1.094 223 F CA 1.431 59.348 58.000 -0.138 0.000 1.290 223 F CB -0.266 38.580 39.000 -0.258 0.000 1.017 223 F HN 0.032 nan 8.300 nan 0.000 0.483 224 Q N -0.150 119.565 119.800 -0.142 0.000 2.226 224 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 224 Q C 2.146 178.049 176.000 -0.163 0.000 0.975 224 Q CA 1.439 57.134 55.803 -0.181 0.000 0.866 224 Q CB -0.449 28.255 28.738 -0.057 0.000 0.915 224 Q HN 0.457 nan 8.270 nan 0.000 0.440 225 L N 0.151 121.272 121.223 -0.171 0.000 1.994 225 L HA -0.154 4.186 4.340 0.000 0.000 0.208 225 L C 2.081 178.896 176.870 -0.093 0.000 1.071 225 L CA 1.644 56.382 54.840 -0.170 0.000 0.745 225 L CB -0.570 41.303 42.059 -0.310 0.000 0.892 225 L HN -0.038 nan 8.230 nan 0.000 0.431 226 V N -0.307 119.501 119.914 -0.176 0.000 2.453 226 V HA -0.261 3.859 4.120 0.000 0.000 0.247 226 V C 2.558 178.520 176.094 -0.221 0.000 1.048 226 V CA 1.763 63.969 62.300 -0.157 0.000 1.049 226 V CB -0.850 30.875 31.823 -0.163 0.000 0.672 226 V HN 0.657 nan 8.190 nan 0.000 0.457 227 Q N -0.872 118.684 119.800 -0.407 0.000 2.096 227 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 227 Q C 2.107 177.985 176.000 -0.202 0.000 0.982 227 Q CA 2.558 58.104 55.803 -0.428 0.000 0.850 227 Q CB -0.254 28.085 28.738 -0.665 0.000 0.901 227 Q HN 0.773 nan 8.270 nan 0.000 0.422 228 W N 0.637 121.754 121.300 -0.305 0.000 2.354 228 W HA -0.133 4.527 4.660 0.000 0.000 0.315 228 W C 2.153 178.503 176.519 -0.281 0.000 1.206 228 W CA 2.237 59.428 57.345 -0.257 0.000 1.290 228 W CB -0.641 28.665 29.460 -0.256 0.000 1.152 228 W HN 0.219 nan 8.180 nan 0.000 0.489 229 A N 0.934 123.512 122.820 -0.403 0.000 1.917 229 A HA -0.266 4.054 4.320 0.000 0.000 0.219 229 A C 1.943 179.167 177.584 -0.600 0.000 1.182 229 A CA 2.288 53.786 52.037 -0.898 0.000 0.633 229 A CB -0.812 17.737 19.000 -0.751 0.000 0.819 229 A HN 0.456 nan 8.150 nan 0.000 0.448 230 K N -0.435 119.847 120.400 -0.197 0.000 2.211 230 K HA 0.054 4.374 4.320 0.000 0.000 0.203 230 K C 1.434 177.958 176.600 -0.128 0.000 1.050 230 K CA 0.989 57.272 56.287 -0.006 0.000 0.945 230 K CB -0.274 32.210 32.500 -0.026 0.000 0.732 230 K HN 0.471 nan 8.250 nan 0.000 0.451 231 L N 1.232 122.290 121.223 -0.274 0.000 2.554 231 L HA 0.031 4.371 4.340 0.000 0.000 0.226 231 L C 0.353 177.028 176.870 -0.325 0.000 1.137 231 L CA -0.114 54.569 54.840 -0.262 0.000 0.863 231 L CB 0.215 42.125 42.059 -0.249 0.000 0.985 231 L HN -0.108 nan 8.230 nan 0.000 0.451 232 V N 1.149 120.785 119.914 -0.462 0.000 2.488 232 V HA 0.157 4.277 4.120 0.000 0.000 0.277 232 V C -1.939 174.086 176.094 -0.114 0.000 1.046 232 V CA -1.559 60.492 62.300 -0.416 0.000 0.986 232 V CB 0.676 32.046 31.823 -0.755 0.000 0.989 232 V HN 0.017 nan 8.190 nan 0.000 0.475 233 P HA -0.081 nan 4.420 nan 0.000 0.255 233 P C 0.383 177.830 177.300 0.246 0.000 1.151 233 P CA 0.947 64.070 63.100 0.038 0.000 0.767 233 P CB -0.194 31.598 31.700 0.154 0.000 0.736 234 H N -0.374 118.733 119.070 0.063 0.000 3.415 234 H HA -0.238 4.318 4.556 0.000 0.000 0.213 234 H C 1.013 176.432 175.328 0.152 0.000 1.091 234 H CA 0.755 56.843 56.048 0.066 0.000 1.182 234 H CB -1.931 27.838 29.762 0.012 0.000 1.160 234 H HN 0.416 nan 8.280 nan 0.000 0.319 235 F N 2.854 122.882 119.950 0.130 0.000 2.102 235 F HA -0.165 4.362 4.527 0.000 0.000 0.298 235 F C 2.750 178.568 175.800 0.029 0.000 1.105 235 F CA 2.353 60.410 58.000 0.094 0.000 1.239 235 F CB -0.269 38.675 39.000 -0.094 0.000 0.991 235 F HN 0.250 nan 8.300 nan 0.000 0.474 236 T N -2.942 111.566 114.554 -0.078 0.000 3.051 236 T HA -0.080 4.270 4.350 0.000 0.000 0.269 236 T C 1.823 176.437 174.700 -0.144 0.000 1.127 236 T CA 1.178 63.169 62.100 -0.181 0.000 1.107 236 T CB -0.706 68.115 68.868 -0.079 0.000 0.898 236 T HN 0.207 nan 8.240 nan 0.000 0.517 237 S N 0.700 116.355 115.700 -0.074 0.000 2.603 237 S HA 0.352 4.822 4.470 0.000 0.000 0.220 237 S C 0.551 175.116 174.600 -0.059 0.000 0.967 237 S CA -0.210 57.967 58.200 -0.038 0.000 0.920 237 S CB -0.323 62.899 63.200 0.037 0.000 0.773 237 S HN 0.475 nan 8.310 nan 0.000 0.529 238 L N 1.901 123.049 121.223 -0.125 0.000 2.399 238 L HA 0.370 4.710 4.340 0.000 0.000 0.265 238 L C -2.456 174.328 176.870 -0.144 0.000 1.089 238 L CA -2.638 52.128 54.840 -0.124 0.000 0.802 238 L CB 0.240 42.206 42.059 -0.155 0.000 1.180 238 L HN -0.154 nan 8.230 nan 0.000 0.454 239 P HA -0.073 nan 4.420 nan 0.000 0.264 239 P C 0.703 177.941 177.300 -0.103 0.000 1.193 239 P CA -0.196 62.857 63.100 -0.078 0.000 0.763 239 P CB 0.450 32.122 31.700 -0.047 0.000 0.810 240 L N 3.440 124.607 121.223 -0.093 0.000 2.010 240 L HA -0.235 4.105 4.340 0.000 0.000 0.219 240 L C 2.354 179.184 176.870 -0.066 0.000 1.077 240 L CA 3.176 57.960 54.840 -0.092 0.000 0.773 240 L CB -1.995 40.029 42.059 -0.059 0.000 0.892 240 L HN 0.482 nan 8.230 nan 0.000 0.436 241 T N -3.802 110.729 114.554 -0.038 0.000 2.759 241 T HA -0.207 4.143 4.350 0.000 0.000 0.269 241 T C 1.588 176.283 174.700 -0.007 0.000 1.042 241 T CA 1.573 63.665 62.100 -0.014 0.000 1.140 241 T CB -0.356 68.509 68.868 -0.006 0.000 0.864 241 T HN 0.194 nan 8.240 nan 0.000 0.455 242 D N 1.869 122.254 120.400 -0.024 0.000 2.144 242 D HA -0.066 4.574 4.640 0.000 0.000 0.200 242 D C 2.537 178.839 176.300 0.004 0.000 0.978 242 D CA 1.239 55.238 54.000 -0.002 0.000 0.833 242 D CB -0.321 40.473 40.800 -0.010 0.000 0.961 242 D HN 0.804 nan 8.370 nan 0.000 0.470 243 Q N 0.012 119.746 119.800 -0.110 0.000 2.378 243 Q HA -0.000 4.340 4.340 0.000 0.000 0.205 243 Q C 1.862 177.933 176.000 0.119 0.000 0.954 243 Q CA 0.658 56.368 55.803 -0.156 0.000 0.901 243 Q CB 0.068 28.338 28.738 -0.781 0.000 0.981 243 Q HN 0.129 nan 8.270 nan 0.000 0.483 244 V N 1.109 121.058 119.914 0.058 0.000 2.346 244 V HA -0.179 3.941 4.120 0.000 0.000 0.244 244 V C 2.357 178.518 176.094 0.111 0.000 1.037 244 V CA 1.399 63.754 62.300 0.091 0.000 1.029 244 V CB -0.333 31.520 31.823 0.049 0.000 0.663 244 V HN 0.293 nan 8.190 nan 0.000 0.454 245 Q N -0.447 119.406 119.800 0.089 0.000 2.084 245 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 245 Q C 2.234 178.309 176.000 0.125 0.000 0.978 245 Q CA 1.415 57.272 55.803 0.090 0.000 0.844 245 Q CB -0.560 28.220 28.738 0.070 0.000 0.898 245 Q HN 0.405 nan 8.270 nan 0.000 0.426 246 L N 0.186 121.507 121.223 0.163 0.000 2.083 246 L HA -0.134 4.206 4.340 0.000 0.000 0.209 246 L C 2.251 179.224 176.870 0.172 0.000 1.083 246 L CA 1.356 56.308 54.840 0.186 0.000 0.752 246 L CB -0.748 41.480 42.059 0.283 0.000 0.899 246 L HN 0.168 nan 8.230 nan 0.000 0.433 247 L N -1.282 120.066 121.223 0.208 0.000 2.131 247 L HA -0.127 4.213 4.340 0.000 0.000 0.206 247 L C 2.695 179.721 176.870 0.261 0.000 1.087 247 L CA 0.848 55.804 54.840 0.194 0.000 0.767 247 L CB -0.414 41.770 42.059 0.209 0.000 0.917 247 L HN 0.265 nan 8.230 nan 0.000 0.441 248 R N 0.755 121.379 120.500 0.208 0.000 2.081 248 R HA -0.171 4.169 4.340 0.000 0.000 0.235 248 R C 2.194 178.626 176.300 0.220 0.000 1.131 248 R CA 1.559 57.740 56.100 0.135 0.000 0.960 248 R CB -0.249 30.068 30.300 0.029 0.000 0.856 248 R HN 0.283 nan 8.270 nan 0.000 0.436 249 A N 0.332 123.258 122.820 0.176 0.000 1.872 249 A HA 0.027 4.347 4.320 0.000 0.000 0.214 249 A C 2.344 180.023 177.584 0.158 0.000 1.187 249 A CA 1.386 53.513 52.037 0.149 0.000 0.614 249 A CB -0.944 18.120 19.000 0.107 0.000 0.826 249 A HN 0.571 nan 8.150 nan 0.000 0.442 250 G N -2.071 106.820 108.800 0.152 0.000 2.712 250 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 250 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 250 G C 1.172 176.163 174.900 0.152 0.000 1.142 250 G CA 0.551 45.717 45.100 0.110 0.000 0.789 250 G HN 0.557 nan 8.290 nan 0.000 0.535 251 W N 2.277 123.589 121.300 0.021 0.000 2.300 251 W HA -0.314 4.346 4.660 0.000 0.000 0.346 251 W C 1.857 178.372 176.519 -0.006 0.000 1.405 251 W CA 2.277 59.638 57.345 0.026 0.000 1.281 251 W CB -0.844 28.674 29.460 0.098 0.000 1.097 251 W HN 0.232 nan 8.180 nan 0.000 0.470 252 N N 0.345 119.327 118.700 0.470 0.000 2.069 252 N HA -0.197 4.543 4.740 0.000 0.000 0.191 252 N C 1.673 177.199 175.510 0.027 0.000 1.031 252 N CA 2.287 55.478 53.050 0.236 0.000 0.852 252 N CB -0.954 37.616 38.487 0.139 0.000 1.018 252 N HN 0.437 nan 8.380 nan 0.000 0.423 253 E N 0.616 120.818 120.200 0.003 0.000 2.058 253 E HA -0.111 4.239 4.350 0.000 0.000 0.194 253 E C 2.160 178.660 176.600 -0.166 0.000 0.997 253 E CA 0.699 57.053 56.400 -0.077 0.000 0.801 253 E CB -0.161 29.511 29.700 -0.047 0.000 0.746 253 E HN 0.270 nan 8.360 nan 0.000 0.450 254 L N 0.586 121.708 121.223 -0.169 0.000 2.012 254 L HA -0.239 4.101 4.340 0.000 0.000 0.210 254 L C 2.471 179.124 176.870 -0.361 0.000 1.073 254 L CA 1.068 55.724 54.840 -0.308 0.000 0.748 254 L CB -0.410 41.459 42.059 -0.316 0.000 0.891 254 L HN 0.198 nan 8.230 nan 0.000 0.431 255 L N -0.607 120.450 121.223 -0.276 0.000 2.027 255 L HA -0.215 4.125 4.340 0.000 0.000 0.206 255 L C 2.510 179.048 176.870 -0.554 0.000 1.074 255 L CA 1.291 55.991 54.840 -0.234 0.000 0.745 255 L CB -0.444 41.609 42.059 -0.010 0.000 0.898 255 L HN 0.229 nan 8.230 nan 0.000 0.433 256 I N 0.134 120.320 120.570 -0.640 0.000 2.264 256 I HA -0.301 3.869 4.170 0.000 0.000 0.248 256 I C 2.832 178.392 176.117 -0.929 0.000 1.111 256 I CA 1.196 61.793 61.300 -1.172 0.000 1.382 256 I CB -0.512 37.212 38.000 -0.460 0.000 1.060 256 I HN 0.218 nan 8.210 nan 0.000 0.418 257 A N 0.879 123.392 122.820 -0.513 0.000 1.877 257 A HA -0.154 4.166 4.320 0.000 0.000 0.216 257 A C 2.582 179.972 177.584 -0.325 0.000 1.186 257 A CA 1.871 53.701 52.037 -0.345 0.000 0.620 257 A CB -0.864 17.965 19.000 -0.285 0.000 0.822 257 A HN 0.422 nan 8.150 nan 0.000 0.443 258 A N 0.223 122.815 122.820 -0.380 0.000 1.841 258 A HA -0.064 4.256 4.320 0.000 0.000 0.216 258 A C 1.956 179.496 177.584 -0.074 0.000 1.199 258 A CA 1.924 53.808 52.037 -0.255 0.000 0.621 258 A CB -1.124 17.719 19.000 -0.263 0.000 0.835 258 A HN 1.125 nan 8.150 nan 0.000 0.445 259 F N -0.200 119.752 119.950 0.004 0.000 2.604 259 F HA 0.137 4.664 4.527 0.000 0.000 0.298 259 F C 1.937 177.763 175.800 0.043 0.000 1.131 259 F CA 0.783 58.808 58.000 0.042 0.000 1.457 259 F CB -1.105 37.952 39.000 0.095 0.000 1.095 259 F HN 0.062 nan 8.300 nan 0.000 0.574 260 S N -0.373 115.360 115.700 0.056 0.000 2.377 260 S HA -0.153 4.317 4.470 0.000 0.000 0.223 260 S C 2.018 176.667 174.600 0.082 0.000 1.030 260 S CA 0.906 59.167 58.200 0.103 0.000 0.970 260 S CB -0.706 62.458 63.200 -0.060 0.000 0.830 260 S HN 0.620 nan 8.310 nan 0.000 0.473 261 H N 2.556 121.605 119.070 -0.034 0.000 2.357 261 H HA -0.007 4.549 4.556 0.000 0.000 0.301 261 H C 1.832 177.164 175.328 0.007 0.000 1.082 261 H CA 1.556 57.589 56.048 -0.026 0.000 1.342 261 H CB 0.008 29.733 29.762 -0.062 0.000 1.389 261 H HN 0.363 nan 8.280 nan 0.000 0.511 262 R N 0.056 120.665 120.500 0.181 0.000 2.346 262 R HA 0.143 4.483 4.340 0.000 0.000 0.225 262 R C 0.781 177.127 176.300 0.077 0.000 0.987 262 R CA 0.421 56.596 56.100 0.126 0.000 1.106 262 R CB 0.111 30.489 30.300 0.129 0.000 1.090 262 R HN -0.064 nan 8.270 nan 0.000 0.502 263 S N 0.256 115.994 115.700 0.063 0.000 2.578 263 S HA 0.237 4.707 4.470 0.000 0.000 0.231 263 S C 1.268 175.873 174.600 0.007 0.000 0.994 263 S CA -0.433 57.802 58.200 0.059 0.000 0.956 263 S CB 0.184 63.449 63.200 0.108 0.000 0.870 263 S HN 0.329 nan 8.310 nan 0.000 0.494 264 M N 1.554 121.128 119.600 -0.043 0.000 2.229 264 M HA -0.146 4.334 4.480 0.000 0.000 0.264 264 M C 2.517 178.796 176.300 -0.036 0.000 1.063 264 M CA 1.151 56.408 55.300 -0.070 0.000 1.114 264 M CB -0.362 32.146 32.600 -0.153 0.000 1.387 264 M HN 0.370 nan 8.290 nan 0.000 0.420 265 Q N 1.164 120.953 119.800 -0.018 0.000 2.049 265 Q HA 0.061 4.401 4.340 0.000 0.000 0.198 265 Q C 0.936 176.940 176.000 0.006 0.000 0.971 265 Q CA 1.049 56.851 55.803 -0.003 0.000 0.833 265 Q CB -0.950 27.792 28.738 0.007 0.000 0.896 265 Q HN 0.373 nan 8.270 nan 0.000 0.434 266 A N 2.355 125.184 122.820 0.015 0.000 2.584 266 A HA -0.116 4.204 4.320 0.000 0.000 0.239 266 A C 1.231 178.827 177.584 0.020 0.000 1.043 266 A CA 0.624 52.675 52.037 0.023 0.000 0.756 266 A CB 0.059 19.081 19.000 0.037 0.000 0.963 266 A HN 0.565 nan 8.150 nan 0.000 0.511 267 Q N 0.964 120.778 119.800 0.023 0.000 1.967 267 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 267 Q C 0.051 176.068 176.000 0.028 0.000 0.985 267 Q CA 1.859 57.675 55.803 0.022 0.000 0.839 267 Q CB 0.072 28.824 28.738 0.023 0.000 0.906 267 Q HN 0.821 nan 8.270 nan 0.000 0.423 268 D N -0.340 120.089 120.400 0.048 0.000 2.621 268 D HA 0.473 5.113 4.640 0.000 0.000 0.274 268 D C -1.606 174.774 176.300 0.133 0.000 1.215 268 D CA 0.224 54.266 54.000 0.071 0.000 0.810 268 D CB 0.706 41.550 40.800 0.075 0.000 1.248 268 D HN 0.382 nan 8.370 nan 0.000 0.517 269 A N 1.583 124.476 122.820 0.123 0.000 2.515 269 A HA 0.502 4.822 4.320 0.000 0.000 0.292 269 A C -1.622 176.046 177.584 0.140 0.000 1.065 269 A CA -0.666 51.492 52.037 0.201 0.000 0.641 269 A CB 0.607 19.689 19.000 0.137 0.000 1.306 269 A HN 0.242 nan 8.150 nan 0.000 0.441 270 I N 0.861 121.537 120.570 0.177 0.000 2.359 270 I HA 0.461 4.631 4.170 0.000 0.000 0.294 270 I C -0.663 175.475 176.117 0.035 0.000 0.987 270 I CA -0.955 60.400 61.300 0.092 0.000 1.225 270 I CB 1.812 39.833 38.000 0.034 0.000 1.366 270 I HN 0.322 nan 8.210 nan 0.000 0.466 271 V N 7.234 127.180 119.914 0.053 0.000 2.350 271 V HA 0.358 4.478 4.120 0.000 0.000 0.276 271 V C 0.445 176.560 176.094 0.034 0.000 1.028 271 V CA -0.421 61.901 62.300 0.037 0.000 0.860 271 V CB 1.115 32.971 31.823 0.056 0.000 0.990 271 V HN 0.525 nan 8.190 nan 0.000 0.453 272 L N 3.389 124.595 121.223 -0.028 0.000 2.642 272 L HA 0.505 4.845 4.340 0.000 0.000 0.229 272 L C 1.934 178.792 176.870 -0.020 0.000 1.179 272 L CA -0.103 54.703 54.840 -0.056 0.000 0.834 272 L CB 0.288 42.245 42.059 -0.169 0.000 1.515 272 L HN 0.646 nan 8.230 nan 0.000 0.512 273 A N -0.541 122.255 122.820 -0.040 0.000 1.872 273 A HA -0.125 4.195 4.320 0.000 0.000 0.214 273 A C 2.056 179.633 177.584 -0.011 0.000 1.187 273 A CA 1.955 53.984 52.037 -0.013 0.000 0.614 273 A CB -0.928 18.064 19.000 -0.013 0.000 0.826 273 A HN 0.797 nan 8.150 nan 0.000 0.442 274 T N -0.808 113.728 114.554 -0.030 0.000 2.996 274 T HA 0.152 4.502 4.350 0.000 0.000 0.271 274 T C 1.440 176.133 174.700 -0.013 0.000 1.126 274 T CA 1.789 63.877 62.100 -0.019 0.000 1.103 274 T CB -0.453 68.395 68.868 -0.034 0.000 0.870 274 T HN 1.483 nan 8.240 nan 0.000 0.528 275 G N 0.271 109.063 108.800 -0.012 0.000 2.195 275 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 275 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 275 G C 0.060 174.952 174.900 -0.013 0.000 0.984 275 G CA 0.127 45.225 45.100 -0.003 0.000 0.633 275 G HN 0.563 nan 8.290 nan 0.000 0.525 276 L N 2.719 123.924 121.223 -0.030 0.000 2.490 276 L HA 0.616 4.956 4.340 0.000 0.000 0.274 276 L C 0.936 177.781 176.870 -0.042 0.000 1.201 276 L CA 1.052 55.868 54.840 -0.040 0.000 0.869 276 L CB 0.769 42.792 42.059 -0.061 0.000 1.123 276 L HN 0.651 nan 8.230 nan 0.000 0.484 277 T N 2.643 117.179 114.554 -0.031 0.000 2.887 277 T HA 0.778 5.128 4.350 0.000 0.000 0.288 277 T C -0.514 174.170 174.700 -0.027 0.000 1.021 277 T CA -0.779 61.309 62.100 -0.020 0.000 1.000 277 T CB 1.505 70.376 68.868 0.005 0.000 1.034 277 T HN 0.430 nan 8.240 nan 0.000 0.467 278 V N 2.548 122.453 119.914 -0.015 0.000 2.919 278 V HA 0.763 4.883 4.120 0.000 0.000 0.316 278 V C -0.246 175.848 176.094 -0.000 0.000 1.077 278 V CA -0.939 61.343 62.300 -0.030 0.000 0.977 278 V CB 1.992 33.785 31.823 -0.049 0.000 1.039 278 V HN 1.167 nan 8.190 nan 0.000 0.441 279 N N 1.071 119.704 118.700 -0.112 0.000 2.455 279 N HA 0.330 5.070 4.740 0.000 0.000 0.278 279 N C 0.543 175.716 175.510 -0.561 0.000 1.291 279 N CA -0.694 52.238 53.050 -0.197 0.000 0.780 279 N CB 1.655 40.107 38.487 -0.057 0.000 1.520 279 N HN 0.387 nan 8.380 nan 0.000 0.486 280 K N 0.367 120.291 120.400 -0.793 0.000 2.148 280 K HA -0.245 4.075 4.320 0.000 0.000 0.213 280 K C 1.311 177.716 176.600 -0.325 0.000 1.050 280 K CA 2.829 58.690 56.287 -0.709 0.000 0.932 280 K CB -0.712 31.679 32.500 -0.183 0.000 0.717 280 K HN 0.642 nan 8.250 nan 0.000 0.462 281 S N -2.549 113.047 115.700 -0.172 0.000 2.421 281 S HA -0.026 4.444 4.470 0.000 0.000 0.224 281 S C 1.755 176.390 174.600 0.059 0.000 1.035 281 S CA 0.973 59.142 58.200 -0.052 0.000 0.953 281 S CB -0.255 62.931 63.200 -0.023 0.000 0.810 281 S HN 0.322 nan 8.310 nan 0.000 0.497 282 T N 0.773 115.312 114.554 -0.026 0.000 3.284 282 T HA 0.639 4.989 4.350 0.000 0.000 0.249 282 T C 1.013 175.668 174.700 -0.076 0.000 0.944 282 T CA 0.283 62.358 62.100 -0.042 0.000 0.919 282 T CB -0.565 68.259 68.868 -0.074 0.000 1.089 282 T HN 0.470 nan 8.240 nan 0.000 0.576 283 A N 0.351 123.179 122.820 0.014 0.000 2.014 283 A HA 0.167 4.487 4.320 0.000 0.000 0.210 283 A C 1.550 179.198 177.584 0.106 0.000 1.188 283 A CA 0.999 53.026 52.037 -0.017 0.000 0.731 283 A CB -0.562 18.340 19.000 -0.164 0.000 0.858 283 A HN 0.899 nan 8.150 nan 0.000 0.464 284 H N 0.812 119.858 119.070 -0.040 0.000 2.296 284 H HA 0.039 4.595 4.556 0.000 0.000 0.291 284 H C 1.414 176.758 175.328 0.028 0.000 1.074 284 H CA 0.239 56.286 56.048 -0.002 0.000 1.176 284 H CB -0.857 28.901 29.762 -0.008 0.000 1.357 284 H HN 0.440 nan 8.280 nan 0.000 0.520 285 A N 0.739 123.482 122.820 -0.128 0.000 2.555 285 A HA 0.270 4.590 4.320 0.000 0.000 0.233 285 A C 1.167 178.757 177.584 0.009 0.000 1.060 285 A CA 0.569 52.562 52.037 -0.073 0.000 0.759 285 A CB 0.054 18.950 19.000 -0.173 0.000 0.995 285 A HN 0.847 nan 8.150 nan 0.000 0.506 286 V N 1.284 121.256 119.914 0.097 0.000 5.292 286 V HA -0.191 3.929 4.120 0.000 0.000 0.298 286 V C 1.587 177.896 176.094 0.359 0.000 0.378 286 V CA 1.036 63.455 62.300 0.197 0.000 0.746 286 V CB -2.520 29.337 31.823 0.056 0.000 0.608 286 V HN 3.077 nan 8.190 nan 0.000 1.432 287 G N -0.951 108.006 108.800 0.262 0.000 2.594 287 G HA2 -0.017 3.943 3.960 0.000 0.000 0.297 287 G HA3 -0.017 3.943 3.960 0.000 0.000 0.297 287 G C 0.564 175.559 174.900 0.158 0.000 1.273 287 G CA 0.920 46.138 45.100 0.197 0.000 0.974 287 G HN 1.913 nan 8.290 nan 0.000 0.552 288 V N -1.196 118.788 119.914 0.116 0.000 0.732 288 V HA 0.150 4.270 4.120 0.000 0.000 0.098 288 V C 2.878 179.047 176.094 0.125 0.000 0.768 288 V CA 4.041 66.418 62.300 0.128 0.000 3.093 288 V CB -1.379 30.524 31.823 0.132 0.000 0.237 288 V HN 3.248 nan 8.190 nan 0.000 0.066 289 G N -0.316 108.569 108.800 0.141 0.000 3.700 289 G HA2 -0.221 3.739 3.960 0.000 0.000 0.211 289 G HA3 -0.221 3.739 3.960 0.000 0.000 0.211 289 G C 0.220 175.196 174.900 0.126 0.000 1.777 289 G CA 0.765 45.929 45.100 0.106 0.000 1.460 289 G HN 1.799 nan 8.290 nan 0.000 0.615 290 N N 2.039 120.802 118.700 0.104 0.000 2.314 290 N HA 0.191 4.931 4.740 0.000 0.000 0.200 290 N C 1.870 177.444 175.510 0.108 0.000 1.135 290 N CA 0.964 54.071 53.050 0.096 0.000 0.835 290 N CB 0.328 38.850 38.487 0.058 0.000 0.989 290 N HN 0.960 nan 8.380 nan 0.000 0.478 291 I N -4.850 115.804 120.570 0.140 0.000 4.139 291 I HA 0.249 4.419 4.170 0.000 0.000 0.335 291 I C 1.839 178.047 176.117 0.153 0.000 1.327 291 I CA -0.633 60.742 61.300 0.126 0.000 1.112 291 I CB -0.155 37.923 38.000 0.131 0.000 1.058 291 I HN -0.261 nan 8.210 nan 0.000 0.396 292 Y N 3.176 123.517 120.300 0.068 0.000 2.030 292 Y HA -0.304 4.246 4.550 0.000 0.000 0.274 292 Y C 2.187 178.121 175.900 0.057 0.000 1.153 292 Y CA 2.347 60.485 58.100 0.064 0.000 1.115 292 Y CB -0.311 38.177 38.460 0.046 0.000 0.969 292 Y HN 0.221 nan 8.280 nan 0.000 0.488 293 D N -0.282 120.168 120.400 0.083 0.000 2.116 293 D HA -0.229 4.411 4.640 0.000 0.000 0.193 293 D C 2.301 178.559 176.300 -0.070 0.000 0.998 293 D CA 1.815 55.804 54.000 -0.019 0.000 0.836 293 D CB -0.428 40.417 40.800 0.076 0.000 0.951 293 D HN 0.281 nan 8.370 nan 0.000 0.449 294 R N 0.629 121.119 120.500 -0.016 0.000 2.075 294 R HA -0.079 4.261 4.340 0.000 0.000 0.232 294 R C 2.397 178.678 176.300 -0.032 0.000 1.126 294 R CA 0.585 56.676 56.100 -0.014 0.000 0.963 294 R CB -0.411 29.896 30.300 0.012 0.000 0.858 294 R HN -0.026 nan 8.270 nan 0.000 0.435 295 V N 0.598 120.495 119.914 -0.028 0.000 2.287 295 V HA -0.264 3.856 4.120 0.000 0.000 0.248 295 V C 2.088 178.146 176.094 -0.061 0.000 1.053 295 V CA 1.673 63.971 62.300 -0.005 0.000 1.027 295 V CB -0.455 31.425 31.823 0.095 0.000 0.646 295 V HN 0.259 nan 8.190 nan 0.000 0.447 296 L N 0.671 121.791 121.223 -0.171 0.000 2.017 296 L HA -0.146 4.194 4.340 0.000 0.000 0.208 296 L C 2.754 179.564 176.870 -0.101 0.000 1.073 296 L CA 2.548 57.280 54.840 -0.180 0.000 0.745 296 L CB -0.870 40.992 42.059 -0.329 0.000 0.894 296 L HN 0.571 nan 8.230 nan 0.000 0.432 297 S N -1.725 113.923 115.700 -0.086 0.000 2.395 297 S HA -0.087 4.383 4.470 0.000 0.000 0.225 297 S C 1.610 176.189 174.600 -0.036 0.000 1.027 297 S CA 0.894 59.063 58.200 -0.051 0.000 0.965 297 S CB -0.369 62.809 63.200 -0.038 0.000 0.812 297 S HN 0.573 nan 8.310 nan 0.000 0.482 298 E N 0.429 120.609 120.200 -0.034 0.000 2.415 298 E HA 0.301 4.651 4.350 0.000 0.000 0.197 298 E C 1.497 178.080 176.600 -0.029 0.000 1.007 298 E CA 0.154 56.538 56.400 -0.027 0.000 0.890 298 E CB 0.139 29.826 29.700 -0.022 0.000 0.891 298 E HN 0.471 nan 8.360 nan 0.000 0.496 299 L N -0.458 120.746 121.223 -0.031 0.000 2.777 299 L HA 0.063 4.403 4.340 0.000 0.000 0.172 299 L C 2.233 179.084 176.870 -0.031 0.000 1.179 299 L CA 0.125 54.946 54.840 -0.031 0.000 0.859 299 L CB -0.407 41.632 42.059 -0.034 0.000 1.269 299 L HN -0.085 nan 8.230 nan 0.000 0.511 300 V N 1.225 121.121 119.914 -0.030 0.000 2.220 300 V HA -0.336 3.784 4.120 0.000 0.000 0.250 300 V C 2.280 178.349 176.094 -0.042 0.000 1.056 300 V CA 2.349 64.629 62.300 -0.034 0.000 1.016 300 V CB -0.815 30.989 31.823 -0.032 0.000 0.639 300 V HN 0.473 nan 8.190 nan 0.000 0.446 301 N N -0.100 118.576 118.700 -0.040 0.000 2.104 301 N HA -0.197 4.543 4.740 0.000 0.000 0.190 301 N C 1.817 177.310 175.510 -0.029 0.000 1.024 301 N CA 1.545 54.575 53.050 -0.033 0.000 0.853 301 N CB -0.429 38.041 38.487 -0.030 0.000 1.008 301 N HN 0.392 nan 8.380 nan 0.000 0.424 302 K N 0.916 121.299 120.400 -0.028 0.000 2.026 302 K HA 0.093 4.413 4.320 0.000 0.000 0.208 302 K C 2.064 178.650 176.600 -0.024 0.000 1.048 302 K CA 1.051 57.324 56.287 -0.023 0.000 0.929 302 K CB -0.201 32.285 32.500 -0.023 0.000 0.713 302 K HN 0.134 nan 8.250 nan 0.000 0.439 303 M N 0.009 119.590 119.600 -0.032 0.000 2.159 303 M HA -0.163 4.317 4.480 0.000 0.000 0.263 303 M C 2.175 178.442 176.300 -0.055 0.000 1.063 303 M CA 1.510 56.787 55.300 -0.038 0.000 1.110 303 M CB -0.182 32.384 32.600 -0.058 0.000 1.374 303 M HN 0.069 nan 8.290 nan 0.000 0.411 304 K N 1.017 121.382 120.400 -0.057 0.000 2.002 304 K HA -0.202 4.118 4.320 0.000 0.000 0.209 304 K C 1.702 178.287 176.600 -0.025 0.000 1.048 304 K CA 1.880 58.136 56.287 -0.051 0.000 0.930 304 K CB -0.076 32.398 32.500 -0.044 0.000 0.714 304 K HN 0.484 nan 8.250 nan 0.000 0.438 305 E N -0.016 120.174 120.200 -0.017 0.000 2.516 305 E HA -0.165 4.185 4.350 0.000 0.000 0.199 305 E C 1.662 178.263 176.600 0.002 0.000 1.069 305 E CA 0.685 57.082 56.400 -0.005 0.000 0.876 305 E CB -0.020 29.676 29.700 -0.006 0.000 0.843 305 E HN 0.314 nan 8.360 nan 0.000 0.530 306 M N 0.687 120.287 119.600 -0.001 0.000 2.337 306 M HA 0.109 4.589 4.480 0.000 0.000 0.256 306 M C -0.552 175.760 176.300 0.020 0.000 1.075 306 M CA 0.113 55.416 55.300 0.005 0.000 1.024 306 M CB 0.679 33.276 32.600 -0.005 0.000 1.429 306 M HN -0.171 nan 8.290 nan 0.000 0.497 307 K N 1.411 121.823 120.400 0.020 0.000 3.150 307 K HA -0.188 4.132 4.320 0.000 0.000 0.267 307 K C -0.271 176.370 176.600 0.068 0.000 1.028 307 K CA 0.733 57.046 56.287 0.043 0.000 0.753 307 K CB -2.529 30.021 32.500 0.084 0.000 1.288 307 K HN 0.610 nan 8.250 nan 0.000 0.473 308 M N 2.192 121.821 119.600 0.050 0.000 2.246 308 M HA -0.016 4.464 4.480 0.000 0.000 0.350 308 M C 0.422 176.860 176.300 0.230 0.000 1.406 308 M CA 0.324 55.693 55.300 0.115 0.000 1.089 308 M CB 0.339 33.009 32.600 0.117 0.000 1.782 308 M HN 0.275 nan 8.290 nan 0.000 0.457 309 D N 4.751 125.294 120.400 0.238 0.000 2.277 309 D HA 0.246 4.886 4.640 0.000 0.000 0.250 309 D C 0.365 176.757 176.300 0.153 0.000 1.032 309 D CA -0.616 53.536 54.000 0.254 0.000 0.947 309 D CB 0.851 41.783 40.800 0.220 0.000 1.159 309 D HN 0.437 nan 8.370 nan 0.000 0.460 310 K N 0.466 120.905 120.400 0.066 0.000 2.228 310 K HA -0.123 4.197 4.320 0.000 0.000 0.205 310 K C 1.670 178.186 176.600 -0.138 0.000 1.045 310 K CA 1.424 57.620 56.287 -0.150 0.000 0.931 310 K CB -0.687 31.770 32.500 -0.071 0.000 0.727 310 K HN 0.586 nan 8.250 nan 0.000 0.458 311 T N 1.025 115.513 114.554 -0.111 0.000 2.812 311 T HA -0.083 4.267 4.350 0.000 0.000 0.264 311 T C 1.777 176.321 174.700 -0.260 0.000 1.042 311 T CA 1.132 63.081 62.100 -0.252 0.000 1.140 311 T CB -0.012 68.539 68.868 -0.528 0.000 0.870 311 T HN 0.367 nan 8.240 nan 0.000 0.445 312 E N 0.638 120.747 120.200 -0.153 0.000 2.047 312 E HA -0.060 4.290 4.350 0.000 0.000 0.191 312 E C 2.106 178.678 176.600 -0.048 0.000 0.987 312 E CA 0.690 57.062 56.400 -0.046 0.000 0.799 312 E CB -0.245 29.498 29.700 0.073 0.000 0.752 312 E HN 0.182 nan 8.360 nan 0.000 0.449 313 L N 0.830 121.994 121.223 -0.098 0.000 2.012 313 L HA -0.118 4.222 4.340 0.000 0.000 0.210 313 L C 2.202 178.990 176.870 -0.138 0.000 1.073 313 L CA 2.370 57.110 54.840 -0.167 0.000 0.748 313 L CB -1.008 40.787 42.059 -0.440 0.000 0.891 313 L HN 0.149 nan 8.230 nan 0.000 0.431 314 G N -1.306 107.426 108.800 -0.114 0.000 2.469 314 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 314 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 314 G C 1.582 176.520 174.900 0.063 0.000 1.150 314 G CA 1.145 46.252 45.100 0.011 0.000 0.763 314 G HN 0.564 nan 8.290 nan 0.000 0.561 315 C N 0.147 119.449 119.300 0.005 0.000 2.446 315 C HA 0.121 4.581 4.460 0.000 0.000 0.277 315 C C 2.923 177.951 174.990 0.063 0.000 1.275 315 C CA 0.476 59.519 59.018 0.042 0.000 1.727 315 C CB -1.083 26.681 27.740 0.040 0.000 2.010 315 C HN 0.433 nan 8.230 nan 0.000 0.486 316 L N 0.413 121.656 121.223 0.034 0.000 2.017 316 L HA -0.172 4.168 4.340 0.000 0.000 0.208 316 L C 2.877 179.746 176.870 -0.001 0.000 1.073 316 L CA 1.617 56.471 54.840 0.023 0.000 0.745 316 L CB -0.715 41.339 42.059 -0.009 0.000 0.894 316 L HN 0.354 nan 8.230 nan 0.000 0.432 317 R N -0.010 120.463 120.500 -0.043 0.000 2.096 317 R HA -0.122 4.218 4.340 0.000 0.000 0.235 317 R C 2.424 178.803 176.300 0.132 0.000 1.127 317 R CA 1.263 57.298 56.100 -0.109 0.000 0.968 317 R CB -0.483 29.555 30.300 -0.437 0.000 0.861 317 R HN 0.360 nan 8.270 nan 0.000 0.440 318 A N 1.214 124.180 122.820 0.243 0.000 1.930 318 A HA -0.114 4.206 4.320 0.000 0.000 0.217 318 A C 2.128 179.739 177.584 0.044 0.000 1.175 318 A CA 1.077 53.201 52.037 0.144 0.000 0.627 318 A CB -0.396 18.653 19.000 0.081 0.000 0.815 318 A HN 0.167 nan 8.150 nan 0.000 0.443 319 I N -0.308 120.294 120.570 0.053 0.000 2.179 319 I HA -0.264 3.906 4.170 0.000 0.000 0.242 319 I C 2.267 178.405 176.117 0.034 0.000 1.088 319 I CA 1.327 62.639 61.300 0.020 0.000 1.357 319 I CB -0.317 37.711 38.000 0.045 0.000 1.051 319 I HN 0.302 nan 8.210 nan 0.000 0.409 320 I N 0.100 120.683 120.570 0.023 0.000 2.208 320 I HA -0.308 3.862 4.170 0.000 0.000 0.245 320 I C 2.508 178.630 176.117 0.008 0.000 1.097 320 I CA 1.177 62.483 61.300 0.009 0.000 1.363 320 I CB -0.303 37.676 38.000 -0.034 0.000 1.051 320 I HN 0.257 nan 8.210 nan 0.000 0.413 321 L N 0.389 121.598 121.223 -0.022 0.000 2.017 321 L HA -0.170 4.170 4.340 0.000 0.000 0.208 321 L C 1.098 177.911 176.870 -0.096 0.000 1.073 321 L CA 1.776 56.549 54.840 -0.112 0.000 0.745 321 L CB -0.744 41.148 42.059 -0.278 0.000 0.894 321 L HN 0.153 nan 8.230 nan 0.000 0.432 322 Y N 0.832 121.143 120.300 0.020 0.000 2.724 322 Y HA 0.132 4.682 4.550 0.000 0.000 0.354 322 Y C 0.402 176.305 175.900 0.004 0.000 1.270 322 Y CA -0.641 57.466 58.100 0.013 0.000 1.902 322 Y CB -0.636 37.804 38.460 -0.032 0.000 1.981 322 Y HN 0.189 nan 8.280 nan 0.000 0.428 323 N N 3.735 122.534 118.700 0.165 0.000 2.558 323 N HA 0.097 4.837 4.740 0.000 0.000 0.233 323 N C -1.781 173.794 175.510 0.109 0.000 1.038 323 N CA -2.344 50.773 53.050 0.113 0.000 0.934 323 N CB 1.095 39.634 38.487 0.087 0.000 1.175 323 N HN 0.189 nan 8.380 nan 0.000 0.512 324 P HA -0.053 nan 4.420 nan 0.000 0.228 324 P C -0.053 177.282 177.300 0.058 0.000 1.151 324 P CA 0.904 64.045 63.100 0.069 0.000 0.770 324 P CB 0.596 32.324 31.700 0.046 0.000 0.786 325 D N -0.481 119.955 120.400 0.060 0.000 2.339 325 D HA 0.052 4.692 4.640 0.000 0.000 0.217 325 D C 0.539 176.868 176.300 0.049 0.000 1.050 325 D CA 0.040 54.069 54.000 0.049 0.000 0.856 325 D CB 0.462 41.289 40.800 0.045 0.000 0.922 325 D HN 0.036 nan 8.370 nan 0.000 0.518 326 V N 2.170 122.121 119.914 0.060 0.000 2.694 326 V HA -0.058 4.062 4.120 0.000 0.000 0.306 326 V C 1.107 177.231 176.094 0.051 0.000 1.054 326 V CA 0.194 62.530 62.300 0.060 0.000 1.161 326 V CB 0.551 32.421 31.823 0.078 0.000 0.916 326 V HN -0.031 nan 8.190 nan 0.000 0.490 327 R N 3.111 123.637 120.500 0.043 0.000 2.539 327 R HA 0.439 4.779 4.340 0.000 0.000 0.275 327 R C 1.322 177.643 176.300 0.036 0.000 1.077 327 R CA 0.533 56.653 56.100 0.035 0.000 1.097 327 R CB 0.495 30.812 30.300 0.027 0.000 1.018 327 R HN 1.107 nan 8.270 nan 0.000 0.483 328 G N 1.650 110.467 108.800 0.029 0.000 2.176 328 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 328 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 328 G C 0.032 174.949 174.900 0.028 0.000 0.979 328 G CA -0.235 44.881 45.100 0.027 0.000 0.641 328 G HN 0.478 nan 8.290 nan 0.000 0.530 329 I N 0.883 121.474 120.570 0.035 0.000 2.529 329 I HA 0.411 4.581 4.170 0.000 0.000 0.284 329 I C 1.417 177.549 176.117 0.025 0.000 1.082 329 I CA -0.319 61.003 61.300 0.037 0.000 1.406 329 I CB 0.920 38.952 38.000 0.053 0.000 1.405 329 I HN -0.017 nan 8.210 nan 0.000 0.548 330 K N 3.175 123.585 120.400 0.018 0.000 2.063 330 K HA 0.167 4.487 4.320 0.000 0.000 0.204 330 K C 0.999 177.602 176.600 0.005 0.000 1.039 330 K CA 0.874 57.166 56.287 0.008 0.000 0.957 330 K CB -0.393 32.107 32.500 0.001 0.000 0.764 330 K HN 0.584 nan 8.250 nan 0.000 0.447 331 S N 2.574 118.276 115.700 0.003 0.000 3.593 331 S HA 0.032 4.502 4.470 0.000 0.000 0.224 331 S C 1.639 176.239 174.600 -0.001 0.000 1.333 331 S CA -0.260 57.937 58.200 -0.005 0.000 1.164 331 S CB -0.763 62.430 63.200 -0.012 0.000 1.281 331 S HN -0.023 nan 8.310 nan 0.000 0.457 332 V N 2.704 122.620 119.914 0.005 0.000 2.215 332 V HA -0.359 3.761 4.120 0.000 0.000 0.249 332 V C 2.835 178.924 176.094 -0.008 0.000 1.054 332 V CA 2.359 64.664 62.300 0.009 0.000 1.012 332 V CB -0.892 30.937 31.823 0.011 0.000 0.639 332 V HN 0.742 nan 8.190 nan 0.000 0.448 333 Q N 0.308 120.099 119.800 -0.015 0.000 2.152 333 Q HA -0.331 4.009 4.340 0.000 0.000 0.206 333 Q C 2.038 178.004 176.000 -0.056 0.000 0.985 333 Q CA 2.255 58.041 55.803 -0.028 0.000 0.863 333 Q CB -0.551 28.172 28.738 -0.024 0.000 0.904 333 Q HN 0.719 nan 8.270 nan 0.000 0.422 334 E N 1.426 121.588 120.200 -0.062 0.000 2.077 334 E HA -0.147 4.203 4.350 0.000 0.000 0.193 334 E C 1.946 178.451 176.600 -0.159 0.000 0.989 334 E CA 1.558 57.898 56.400 -0.102 0.000 0.800 334 E CB -0.125 29.528 29.700 -0.079 0.000 0.746 334 E HN 0.260 nan 8.360 nan 0.000 0.452 335 V N 0.767 120.614 119.914 -0.112 0.000 2.358 335 V HA -0.191 3.929 4.120 0.000 0.000 0.246 335 V C 2.413 178.416 176.094 -0.152 0.000 1.047 335 V CA 1.933 64.149 62.300 -0.139 0.000 1.035 335 V CB -0.732 31.115 31.823 0.039 0.000 0.658 335 V HN 0.328 nan 8.190 nan 0.000 0.452 336 E N 0.594 120.749 120.200 -0.076 0.000 2.070 336 E HA -0.277 4.073 4.350 0.000 0.000 0.197 336 E C 2.153 178.695 176.600 -0.096 0.000 1.004 336 E CA 2.059 58.428 56.400 -0.052 0.000 0.805 336 E CB -0.499 29.192 29.700 -0.015 0.000 0.744 336 E HN 0.465 nan 8.360 nan 0.000 0.451 337 M N -0.081 119.446 119.600 -0.123 0.000 2.117 337 M HA -0.132 4.348 4.480 0.000 0.000 0.262 337 M C 2.029 178.202 176.300 -0.211 0.000 1.065 337 M CA 1.431 56.649 55.300 -0.136 0.000 1.114 337 M CB -0.280 32.240 32.600 -0.134 0.000 1.361 337 M HN 0.263 nan 8.290 nan 0.000 0.408 338 L N -0.430 120.587 121.223 -0.343 0.000 2.083 338 L HA -0.214 4.126 4.340 0.000 0.000 0.209 338 L C 2.796 179.448 176.870 -0.364 0.000 1.083 338 L CA 1.299 55.846 54.840 -0.489 0.000 0.752 338 L CB -0.789 40.661 42.059 -1.014 0.000 0.899 338 L HN 0.389 nan 8.230 nan 0.000 0.433 339 R N 0.466 120.779 120.500 -0.311 0.000 2.066 339 R HA -0.155 4.185 4.340 0.000 0.000 0.232 339 R C 2.150 178.187 176.300 -0.439 0.000 1.131 339 R CA 1.449 57.374 56.100 -0.292 0.000 0.955 339 R CB -0.061 30.092 30.300 -0.244 0.000 0.851 339 R HN 0.409 nan 8.270 nan 0.000 0.432 340 E N 0.441 120.505 120.200 -0.226 0.000 2.118 340 E HA -0.221 4.130 4.350 0.000 0.000 0.195 340 E C 1.959 178.569 176.600 0.017 0.000 0.992 340 E CA 1.294 57.692 56.400 -0.004 0.000 0.804 340 E CB -0.007 29.737 29.700 0.074 0.000 0.741 340 E HN 0.382 nan 8.360 nan 0.000 0.458 341 K N 0.549 120.913 120.400 -0.059 0.000 2.097 341 K HA -0.091 4.229 4.320 0.000 0.000 0.206 341 K C 2.170 178.774 176.600 0.007 0.000 1.049 341 K CA 0.965 57.236 56.287 -0.026 0.000 0.933 341 K CB -0.096 32.361 32.500 -0.072 0.000 0.717 341 K HN 0.165 nan 8.250 nan 0.000 0.442 342 I N 0.064 120.610 120.570 -0.039 0.000 2.394 342 I HA -0.247 3.923 4.170 0.000 0.000 0.251 342 I C 1.848 178.036 176.117 0.120 0.000 1.136 342 I CA 1.013 62.320 61.300 0.010 0.000 1.425 342 I CB -0.328 37.658 38.000 -0.023 0.000 1.079 342 I HN 0.075 nan 8.210 nan 0.000 0.425 343 Y N 1.419 121.800 120.300 0.134 0.000 2.114 343 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 343 Y C 2.728 178.725 175.900 0.163 0.000 1.143 343 Y CA 1.096 59.331 58.100 0.225 0.000 1.135 343 Y CB -1.500 37.088 38.460 0.214 0.000 0.980 343 Y HN 0.104 nan 8.280 nan 0.000 0.499 344 G N -0.383 108.564 108.800 0.246 0.000 2.476 344 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 344 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 344 G C 1.893 176.823 174.900 0.049 0.000 1.164 344 G CA 1.622 46.779 45.100 0.095 0.000 0.768 344 G HN 0.296 nan 8.290 nan 0.000 0.560 345 V N 0.679 120.641 119.914 0.080 0.000 2.261 345 V HA -0.148 3.972 4.120 0.000 0.000 0.246 345 V C 2.686 178.844 176.094 0.106 0.000 1.047 345 V CA 1.758 64.103 62.300 0.076 0.000 1.015 345 V CB -0.524 31.338 31.823 0.065 0.000 0.642 345 V HN 0.358 nan 8.190 nan 0.000 0.446 346 L N 0.717 122.029 121.223 0.149 0.000 2.093 346 L HA -0.145 4.195 4.340 0.000 0.000 0.208 346 L C 2.448 179.364 176.870 0.076 0.000 1.085 346 L CA 2.469 57.439 54.840 0.217 0.000 0.755 346 L CB -0.735 41.538 42.059 0.356 0.000 0.904 346 L HN 0.561 nan 8.230 nan 0.000 0.435 347 E N -0.105 119.939 120.200 -0.260 0.000 2.051 347 E HA -0.309 4.041 4.350 0.000 0.000 0.192 347 E C 2.074 178.447 176.600 -0.379 0.000 0.991 347 E CA 1.769 57.595 56.400 -0.957 0.000 0.799 347 E CB -0.431 28.723 29.700 -0.911 0.000 0.748 347 E HN 0.552 nan 8.360 nan 0.000 0.449 348 E N -0.570 119.537 120.200 -0.154 0.000 2.051 348 E HA -0.227 4.123 4.350 0.000 0.000 0.192 348 E C 2.010 178.616 176.600 0.009 0.000 0.991 348 E CA 1.528 57.894 56.400 -0.058 0.000 0.799 348 E CB -0.777 28.919 29.700 -0.005 0.000 0.748 348 E HN 0.539 nan 8.360 nan 0.000 0.449 349 Y N 1.035 121.313 120.300 -0.036 0.000 2.165 349 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 349 Y C 2.400 178.321 175.900 0.036 0.000 1.155 349 Y CA 2.812 60.920 58.100 0.013 0.000 1.164 349 Y CB -0.766 37.718 38.460 0.040 0.000 0.978 349 Y HN 0.278 nan 8.280 nan 0.000 0.513 350 T N -0.712 113.891 114.554 0.081 0.000 2.857 350 T HA -0.199 4.151 4.350 0.000 0.000 0.266 350 T C 1.872 176.560 174.700 -0.021 0.000 1.048 350 T CA 1.275 63.395 62.100 0.032 0.000 1.139 350 T CB -0.592 68.350 68.868 0.124 0.000 0.874 350 T HN 0.601 nan 8.240 nan 0.000 0.455 351 R N 1.875 122.339 120.500 -0.059 0.000 2.096 351 R HA -0.076 4.264 4.340 0.000 0.000 0.235 351 R C 2.533 178.801 176.300 -0.054 0.000 1.127 351 R CA 1.944 58.015 56.100 -0.049 0.000 0.968 351 R CB -1.521 28.736 30.300 -0.071 0.000 0.861 351 R HN 0.581 nan 8.270 nan 0.000 0.440 352 T N -1.728 112.769 114.554 -0.094 0.000 3.014 352 T HA -0.038 4.312 4.350 0.000 0.000 0.263 352 T C 2.012 176.620 174.700 -0.154 0.000 1.078 352 T CA 1.034 63.069 62.100 -0.109 0.000 1.135 352 T CB -0.120 68.686 68.868 -0.104 0.000 0.895 352 T HN 0.501 nan 8.240 nan 0.000 0.480 353 T N -1.327 113.098 114.554 -0.216 0.000 3.054 353 T HA 0.108 4.458 4.350 0.000 0.000 0.259 353 T C 0.347 174.943 174.700 -0.174 0.000 1.092 353 T CA 0.303 62.267 62.100 -0.226 0.000 1.121 353 T CB -0.293 68.345 68.868 -0.383 0.000 0.912 353 T HN 0.550 nan 8.240 nan 0.000 0.489 354 H N 0.805 119.807 119.070 -0.113 0.000 2.514 354 H HA 0.379 4.935 4.556 0.000 0.000 0.226 354 H C -2.496 172.808 175.328 -0.039 0.000 1.421 354 H CA -1.726 54.291 56.048 -0.052 0.000 1.394 354 H CB 1.253 31.004 29.762 -0.018 0.000 1.701 354 H HN 0.174 nan 8.280 nan 0.000 0.515 355 P HA -0.113 nan 4.420 nan 0.000 0.230 355 P C 1.499 178.813 177.300 0.023 0.000 1.158 355 P CA 0.792 63.899 63.100 0.010 0.000 0.769 355 P CB 0.487 32.176 31.700 -0.018 0.000 0.807 356 N N 0.178 118.898 118.700 0.034 0.000 2.424 356 N HA -0.081 4.659 4.740 0.000 0.000 0.178 356 N C 0.181 175.728 175.510 0.061 0.000 1.060 356 N CA 0.585 53.656 53.050 0.036 0.000 0.901 356 N CB 0.251 38.749 38.487 0.019 0.000 0.979 356 N HN 0.144 nan 8.380 nan 0.000 0.451 357 E N 0.682 120.942 120.200 0.099 0.000 2.489 357 E HA 0.249 4.599 4.350 0.000 0.000 0.232 357 E C -2.003 174.639 176.600 0.070 0.000 0.990 357 E CA -2.097 54.356 56.400 0.088 0.000 0.768 357 E CB 1.339 31.110 29.700 0.117 0.000 1.270 357 E HN 0.127 nan 8.360 nan 0.000 0.423 358 P HA -0.116 nan 4.420 nan 0.000 0.215 358 P C 1.225 178.566 177.300 0.069 0.000 1.153 358 P CA 1.050 64.182 63.100 0.054 0.000 0.853 358 P CB 0.273 31.997 31.700 0.039 0.000 0.788 359 G N -0.475 108.358 108.800 0.054 0.000 2.559 359 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 359 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 359 G C 1.652 176.587 174.900 0.057 0.000 1.126 359 G CA 0.354 45.484 45.100 0.050 0.000 0.778 359 G HN 0.128 nan 8.290 nan 0.000 0.543 360 R N 0.095 120.628 120.500 0.054 0.000 2.159 360 R HA -0.239 4.101 4.340 0.000 0.000 0.249 360 R C 2.033 178.401 176.300 0.113 0.000 1.136 360 R CA 1.877 57.995 56.100 0.031 0.000 0.951 360 R CB -0.969 29.315 30.300 -0.027 0.000 0.876 360 R HN 0.301 nan 8.270 nan 0.000 0.440 361 F N 0.421 120.364 119.950 -0.012 0.000 2.046 361 F HA -0.149 4.378 4.527 0.000 0.000 0.297 361 F C 2.155 177.952 175.800 -0.005 0.000 1.123 361 F CA 1.783 59.786 58.000 0.005 0.000 1.199 361 F CB -1.190 37.817 39.000 0.011 0.000 0.972 361 F HN 0.175 nan 8.300 nan 0.000 0.474 362 A N -0.170 122.606 122.820 -0.073 0.000 1.902 362 A HA -0.261 4.059 4.320 0.000 0.000 0.217 362 A C 2.314 179.817 177.584 -0.134 0.000 1.181 362 A CA 1.951 53.873 52.037 -0.192 0.000 0.623 362 A CB -0.930 18.021 19.000 -0.082 0.000 0.818 362 A HN 0.474 nan 8.150 nan 0.000 0.443 363 K N -1.034 119.331 120.400 -0.058 0.000 2.103 363 K HA -0.145 4.175 4.320 0.000 0.000 0.207 363 K C 1.730 178.298 176.600 -0.052 0.000 1.048 363 K CA 1.279 57.540 56.287 -0.045 0.000 0.930 363 K CB -0.217 32.270 32.500 -0.021 0.000 0.716 363 K HN 0.295 nan 8.250 nan 0.000 0.444 364 L N 1.017 122.209 121.223 -0.052 0.000 2.005 364 L HA -0.093 4.247 4.340 0.000 0.000 0.207 364 L C 2.068 178.893 176.870 -0.076 0.000 1.072 364 L CA 1.516 56.335 54.840 -0.035 0.000 0.744 364 L CB -0.749 41.325 42.059 0.024 0.000 0.895 364 L HN 0.226 nan 8.230 nan 0.000 0.433 365 L N -1.241 119.880 121.223 -0.170 0.000 2.131 365 L HA -0.216 4.124 4.340 0.000 0.000 0.210 365 L C 2.135 178.934 176.870 -0.118 0.000 1.092 365 L CA 0.775 55.508 54.840 -0.179 0.000 0.759 365 L CB -0.466 41.381 42.059 -0.354 0.000 0.903 365 L HN 0.228 nan 8.230 nan 0.000 0.435 366 L N -0.401 120.757 121.223 -0.109 0.000 2.622 366 L HA -0.060 4.280 4.340 0.000 0.000 0.233 366 L C 2.199 179.038 176.870 -0.053 0.000 1.156 366 L CA 0.046 54.841 54.840 -0.076 0.000 0.866 366 L CB -0.377 41.641 42.059 -0.068 0.000 0.980 366 L HN 0.245 nan 8.230 nan 0.000 0.448 367 R N -0.186 120.284 120.500 -0.049 0.000 2.246 367 R HA 0.093 4.433 4.340 0.000 0.000 0.199 367 R C 2.025 178.302 176.300 -0.038 0.000 0.984 367 R CA 0.542 56.619 56.100 -0.039 0.000 1.015 367 R CB -0.248 30.032 30.300 -0.033 0.000 0.930 367 R HN 0.391 nan 8.270 nan 0.000 0.475 368 L N 0.720 121.921 121.223 -0.037 0.000 2.093 368 L HA -0.086 4.254 4.340 0.000 0.000 0.208 368 L C -0.620 176.235 176.870 -0.025 0.000 1.085 368 L CA 1.321 56.145 54.840 -0.028 0.000 0.755 368 L CB -1.524 40.528 42.059 -0.013 0.000 0.904 368 L HN 0.068 nan 8.230 nan 0.000 0.435 369 P HA -0.105 nan 4.420 nan 0.000 0.216 369 P C 1.588 178.875 177.300 -0.021 0.000 1.153 369 P CA 1.561 64.648 63.100 -0.021 0.000 0.844 369 P CB 0.044 31.729 31.700 -0.024 0.000 0.787 370 A N -0.503 122.302 122.820 -0.025 0.000 1.902 370 A HA -0.189 4.131 4.320 0.000 0.000 0.217 370 A C 2.128 179.696 177.584 -0.026 0.000 1.181 370 A CA 1.457 53.480 52.037 -0.023 0.000 0.623 370 A CB -1.692 17.293 19.000 -0.026 0.000 0.818 370 A HN 0.121 nan 8.150 nan 0.000 0.443 371 L N -0.363 120.839 121.223 -0.034 0.000 2.046 371 L HA -0.107 4.233 4.340 0.000 0.000 0.208 371 L C 2.423 179.273 176.870 -0.034 0.000 1.077 371 L CA 2.363 57.176 54.840 -0.045 0.000 0.747 371 L CB -0.708 41.314 42.059 -0.061 0.000 0.896 371 L HN 0.444 nan 8.230 nan 0.000 0.432 372 R N -0.741 119.746 120.500 -0.023 0.000 2.073 372 R HA -0.093 4.247 4.340 0.000 0.000 0.234 372 R C 2.310 178.604 176.300 -0.011 0.000 1.134 372 R CA 1.960 58.052 56.100 -0.014 0.000 0.952 372 R CB -0.876 29.420 30.300 -0.007 0.000 0.850 372 R HN 0.382 nan 8.270 nan 0.000 0.433 373 S N 0.286 115.980 115.700 -0.011 0.000 2.359 373 S HA -0.121 4.349 4.470 0.000 0.000 0.224 373 S C 1.904 176.502 174.600 -0.003 0.000 1.035 373 S CA 1.650 59.846 58.200 -0.007 0.000 1.018 373 S CB -0.339 62.857 63.200 -0.007 0.000 0.876 373 S HN 0.328 nan 8.310 nan 0.000 0.448 374 I N 1.205 121.773 120.570 -0.003 0.000 2.226 374 I HA -0.153 4.017 4.170 0.000 0.000 0.245 374 I C 2.680 178.803 176.117 0.009 0.000 1.100 374 I CA 1.184 62.488 61.300 0.007 0.000 1.374 374 I CB -0.888 37.117 38.000 0.008 0.000 1.057 374 I HN 0.378 nan 8.210 nan 0.000 0.413 375 G N 1.032 109.830 108.800 -0.003 0.000 2.422 375 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 375 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 375 G C 1.712 176.608 174.900 -0.007 0.000 1.146 375 G CA 0.387 45.486 45.100 -0.002 0.000 0.769 375 G HN 0.282 nan 8.290 nan 0.000 0.547 376 L N -0.040 121.178 121.223 -0.008 0.000 2.191 376 L HA -0.022 4.318 4.340 0.000 0.000 0.212 376 L C 2.534 179.397 176.870 -0.011 0.000 1.103 376 L CA 0.755 55.587 54.840 -0.013 0.000 0.769 376 L CB -0.124 41.930 42.059 -0.009 0.000 0.908 376 L HN 0.072 nan 8.230 nan 0.000 0.438 377 K N -0.821 119.578 120.400 -0.001 0.000 2.525 377 K HA -0.005 4.315 4.320 0.000 0.000 0.192 377 K C 1.920 178.522 176.600 0.004 0.000 1.029 377 K CA 0.379 56.669 56.287 0.005 0.000 1.029 377 K CB -0.259 32.252 32.500 0.018 0.000 0.814 377 K HN 0.387 nan 8.250 nan 0.000 0.503 378 C N -0.102 119.194 119.300 -0.006 0.000 2.541 378 C HA 0.065 4.525 4.460 0.000 0.000 0.282 378 C C 1.966 176.938 174.990 -0.030 0.000 1.263 378 C CA 0.428 59.438 59.018 -0.013 0.000 1.709 378 C CB -0.594 27.132 27.740 -0.023 0.000 2.097 378 C HN 0.603 nan 8.230 nan 0.000 0.480 379 L N -0.816 120.368 121.223 -0.064 0.000 3.803 379 L HA -0.175 4.165 4.340 0.000 0.000 0.407 379 L C 0.088 176.894 176.870 -0.107 0.000 0.735 379 L CA 1.438 56.234 54.840 -0.072 0.000 2.621 379 L CB -1.840 40.199 42.059 -0.033 0.000 1.075 379 L HN 0.698 nan 8.230 nan 0.000 0.644 380 E N -1.188 118.937 120.200 -0.126 0.000 2.430 380 E HA 0.505 4.855 4.350 0.000 0.000 0.279 380 E C -0.841 175.582 176.600 -0.294 0.000 1.003 380 E CA -0.976 55.328 56.400 -0.160 0.000 0.801 380 E CB 0.873 30.650 29.700 0.129 0.000 1.313 380 E HN 0.169 nan 8.360 nan 0.000 0.459 381 H N 1.155 120.022 119.070 -0.339 0.000 2.955 381 H HA 0.172 4.728 4.556 0.000 0.000 0.290 381 H C -0.088 175.071 175.328 -0.282 0.000 1.047 381 H CA -0.180 55.479 56.048 -0.649 0.000 1.484 381 H CB 0.266 29.092 29.762 -1.560 0.000 1.501 381 H HN 0.206 nan 8.280 nan 0.000 0.521 382 L N 4.201 125.449 121.223 0.041 0.000 2.573 382 L HA -0.199 4.141 4.340 0.000 0.000 0.290 382 L C 0.320 177.213 176.870 0.038 0.000 1.247 382 L CA 0.273 55.025 54.840 -0.146 0.000 0.876 382 L CB -0.102 41.645 42.059 -0.518 0.000 1.123 382 L HN 0.850 nan 8.230 nan 0.000 0.505 383 F N 0.482 120.607 119.950 0.292 0.000 2.987 383 F HA -0.328 4.199 4.527 0.000 0.000 0.309 383 F C 1.132 177.029 175.800 0.161 0.000 0.724 383 F CA 0.833 58.967 58.000 0.223 0.000 1.079 383 F CB -2.603 36.528 39.000 0.218 0.000 1.432 383 F HN 0.380 nan 8.300 nan 0.000 0.351 384 F N -0.345 119.580 119.950 -0.041 0.000 2.502 384 F HA 0.060 4.587 4.527 0.000 0.000 0.298 384 F C 1.699 177.158 175.800 -0.567 0.000 1.111 384 F CA 1.119 58.877 58.000 -0.403 0.000 1.445 384 F CB -0.350 38.162 39.000 -0.813 0.000 1.081 384 F HN -0.049 nan 8.300 nan 0.000 0.558 385 F N -0.627 119.344 119.950 0.035 0.000 2.749 385 F HA 0.190 4.717 4.527 0.000 0.000 0.300 385 F C 1.699 177.462 175.800 -0.061 0.000 1.103 385 F CA 0.066 58.019 58.000 -0.079 0.000 1.342 385 F CB -0.384 38.626 39.000 0.017 0.000 1.098 385 F HN -0.271 nan 8.300 nan 0.000 0.586 386 K N 0.662 121.126 120.400 0.106 0.000 2.444 386 K HA 0.222 4.542 4.320 0.000 0.000 0.193 386 K C 0.574 177.172 176.600 -0.003 0.000 1.024 386 K CA 0.195 56.526 56.287 0.072 0.000 1.077 386 K CB 0.002 32.561 32.500 0.098 0.000 0.833 386 K HN 0.285 nan 8.250 nan 0.000 0.517 387 L N 1.924 123.089 121.223 -0.097 0.000 2.436 387 L HA 0.245 4.585 4.340 0.000 0.000 0.265 387 L C 0.828 177.625 176.870 -0.122 0.000 1.168 387 L CA -0.626 54.125 54.840 -0.147 0.000 0.815 387 L CB 0.429 42.260 42.059 -0.379 0.000 1.109 387 L HN 0.040 nan 8.230 nan 0.000 0.462 388 I N -0.216 120.308 120.570 -0.075 0.000 2.575 388 I HA 0.514 4.684 4.170 0.000 0.000 0.285 388 I C 0.907 176.992 176.117 -0.053 0.000 1.085 388 I CA -0.300 60.968 61.300 -0.053 0.000 1.403 388 I CB 0.166 38.140 38.000 -0.043 0.000 1.409 388 I HN 0.762 nan 8.210 nan 0.000 0.557 389 G N 4.562 113.340 108.800 -0.036 0.000 2.740 389 G HA2 -0.262 3.698 3.960 0.000 0.000 0.250 389 G HA3 -0.262 3.698 3.960 0.000 0.000 0.250 389 G C -0.698 174.181 174.900 -0.035 0.000 1.358 389 G CA 0.184 45.272 45.100 -0.020 0.000 0.897 389 G HN 1.092 nan 8.290 nan 0.000 0.567 390 D N -1.127 119.273 120.400 0.000 0.000 2.198 390 D HA 0.610 5.250 4.640 0.000 0.000 0.247 390 D C -0.561 175.771 176.300 0.055 0.000 1.010 390 D CA 0.343 54.354 54.000 0.017 0.000 0.880 390 D CB 1.681 42.509 40.800 0.047 0.000 1.209 390 D HN 1.289 nan 8.370 nan 0.000 0.451 391 V N 4.194 124.165 119.914 0.096 0.000 2.850 391 V HA 0.231 4.351 4.120 0.000 0.000 0.276 391 V C -2.757 173.519 176.094 0.304 0.000 1.467 391 V CA -1.171 61.235 62.300 0.177 0.000 0.926 391 V CB 2.060 34.005 31.823 0.204 0.000 1.131 391 V HN 0.501 nan 8.190 nan 0.000 0.453 392 P HA 0.133 nan 4.420 nan 0.000 0.266 392 P C 1.273 178.716 177.300 0.237 0.000 1.193 392 P CA -0.010 63.230 63.100 0.234 0.000 0.770 392 P CB 0.861 32.642 31.700 0.135 0.000 0.836 393 I N 2.168 122.734 120.570 -0.008 0.000 2.087 393 I HA -0.263 3.907 4.170 0.000 0.000 0.240 393 I C 1.746 177.866 176.117 0.004 0.000 1.054 393 I CA 1.941 63.074 61.300 -0.278 0.000 1.311 393 I CB -1.036 36.527 38.000 -0.728 0.000 1.024 393 I HN 0.426 nan 8.210 nan 0.000 0.402 394 D N -0.164 120.233 120.400 -0.004 0.000 2.221 394 D HA -0.148 4.492 4.640 0.000 0.000 0.204 394 D C 2.010 178.367 176.300 0.095 0.000 0.982 394 D CA 1.509 55.535 54.000 0.043 0.000 0.857 394 D CB -0.001 40.816 40.800 0.027 0.000 0.934 394 D HN 0.388 nan 8.370 nan 0.000 0.475 395 T N 0.319 114.955 114.554 0.137 0.000 2.852 395 T HA -0.075 4.275 4.350 0.000 0.000 0.256 395 T C 1.638 176.459 174.700 0.202 0.000 1.038 395 T CA 0.173 62.362 62.100 0.149 0.000 1.141 395 T CB -0.345 68.615 68.868 0.154 0.000 0.869 395 T HN 0.097 nan 8.240 nan 0.000 0.439 396 F N 2.047 122.096 119.950 0.166 0.000 2.120 396 F HA -0.097 4.430 4.527 0.000 0.000 0.300 396 F C 1.832 177.749 175.800 0.194 0.000 1.095 396 F CA 1.248 59.381 58.000 0.221 0.000 1.249 396 F CB -0.554 38.673 39.000 0.378 0.000 0.995 396 F HN 0.055 nan 8.300 nan 0.000 0.480 397 L N -0.796 120.517 121.223 0.151 0.000 2.005 397 L HA -0.251 4.089 4.340 0.000 0.000 0.207 397 L C 2.655 179.513 176.870 -0.020 0.000 1.072 397 L CA 1.136 55.997 54.840 0.034 0.000 0.744 397 L CB -0.722 41.433 42.059 0.161 0.000 0.895 397 L HN 0.183 nan 8.230 nan 0.000 0.433 398 M N 0.265 119.881 119.600 0.026 0.000 2.108 398 M HA -0.266 4.215 4.480 0.000 0.000 0.257 398 M C 2.280 178.574 176.300 -0.011 0.000 1.071 398 M CA 2.214 57.522 55.300 0.012 0.000 1.093 398 M CB -0.791 31.827 32.600 0.030 0.000 1.345 398 M HN 0.438 nan 8.290 nan 0.000 0.403 399 E N -1.574 118.613 120.200 -0.022 0.000 2.158 399 E HA -0.129 4.221 4.350 0.000 0.000 0.191 399 E C 1.965 178.529 176.600 -0.060 0.000 0.982 399 E CA 0.685 57.070 56.400 -0.026 0.000 0.823 399 E CB -0.337 29.365 29.700 0.002 0.000 0.766 399 E HN 0.382 nan 8.360 nan 0.000 0.468 400 M N 0.802 120.310 119.600 -0.154 0.000 2.229 400 M HA -0.027 4.453 4.480 0.000 0.000 0.264 400 M C 2.154 178.417 176.300 -0.061 0.000 1.063 400 M CA 1.042 56.250 55.300 -0.153 0.000 1.114 400 M CB -0.331 32.045 32.600 -0.373 0.000 1.387 400 M HN 0.218 nan 8.290 nan 0.000 0.420 401 L N -0.584 120.609 121.223 -0.051 0.000 2.610 401 L HA -0.108 4.232 4.340 0.000 0.000 0.232 401 L C 1.593 178.452 176.870 -0.018 0.000 1.149 401 L CA 0.159 54.988 54.840 -0.019 0.000 0.872 401 L CB -0.204 41.849 42.059 -0.009 0.000 0.992 401 L HN 0.336 nan 8.230 nan 0.000 0.447 402 E N -0.376 119.817 120.200 -0.012 0.000 3.145 402 E HA 0.158 4.508 4.350 0.000 0.000 0.412 402 E C 0.960 177.567 176.600 0.011 0.000 0.371 402 E CA 0.157 56.555 56.400 -0.004 0.000 2.392 402 E CB -0.200 29.500 29.700 -0.000 0.000 2.126 402 E HN 0.252 nan 8.360 nan 0.000 0.483 403 G N -0.444 108.369 108.800 0.022 0.000 2.535 403 G HA2 0.434 4.394 3.960 0.000 0.000 0.282 403 G HA3 0.434 4.394 3.960 0.000 0.000 0.282 403 G C 0.062 175.005 174.900 0.072 0.000 1.350 403 G CA 0.220 45.341 45.100 0.035 0.000 1.039 403 G HN 0.457 nan 8.290 nan 0.000 0.509 404 T N 0.000 114.603 114.554 0.082 0.000 3.816 404 T HA 0.000 4.350 4.350 0.000 0.000 0.228 404 T CA 0.000 62.184 62.100 0.140 0.000 1.349 404 T CB 0.000 68.933 68.868 0.109 0.000 0.612 404 T HN 0.000 nan 8.240 nan 0.000 0.658