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 3nfi_1_D DATA FIRST_RESID 184 DATA SEQUENCE NDRPTPLANI DATDVEQIYP IESIIPKKEL QFIRVSSILK EADKEKKLEL DATA SEQUENCE FPYQNNSKYV AKKLDSLTQP SQXTKLQXLY YLSLLLGVYE NRRVNNKTKL DATA SEQUENCE LERLNSPPEI LVDGILSRFT VIKPGQFGRS KDRSYFIDPQ NEDKILCYIL DATA SEQUENCE AIIXHLDNFI VEITPLAHEL NLKPSKVVSL FRVLGAIVKG ATVAQAEAFG DATA SEQUENCE IPKSTAASYK IATXKVPFKL 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 184 N HA 0.000 nan 4.740 nan 0.000 0.220 184 N C 0.000 175.492 175.510 -0.029 0.000 1.280 184 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 184 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 185 D N -0.530 119.862 120.400 -0.014 0.000 2.368 185 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 185 D C -0.375 175.922 176.300 -0.005 0.000 1.112 185 D CA -0.179 53.812 54.000 -0.016 0.000 0.834 185 D CB 0.308 41.106 40.800 -0.004 0.000 0.953 185 D HN 0.375 nan 8.370 nan 0.000 0.505 186 R N 0.796 121.299 120.500 0.007 0.000 2.484 186 R HA 0.043 4.383 4.340 -0.000 0.000 0.293 186 R C -1.475 174.852 176.300 0.045 0.000 1.023 186 R CA -0.807 55.314 56.100 0.034 0.000 1.037 186 R CB 0.809 31.141 30.300 0.053 0.000 0.951 186 R HN 0.081 nan 8.270 nan 0.000 0.418 187 P HA -0.034 nan 4.420 nan 0.000 0.231 187 P C 0.179 177.554 177.300 0.125 0.000 1.168 187 P CA 0.766 63.911 63.100 0.075 0.000 0.779 187 P CB 0.266 31.996 31.700 0.050 0.000 0.844 188 T N -3.684 110.924 114.554 0.090 0.000 2.952 188 T HA 0.603 4.953 4.350 -0.000 0.000 0.286 188 T C -2.964 171.694 174.700 -0.071 0.000 1.024 188 T CA -2.609 59.479 62.100 -0.019 0.000 1.029 188 T CB 1.441 70.310 68.868 0.001 0.000 1.094 188 T HN -0.247 nan 8.240 nan 0.000 0.515 189 P HA 0.252 nan 4.420 nan 0.000 0.272 189 P C -0.522 176.822 177.300 0.073 0.000 1.240 189 P CA -0.798 62.097 63.100 -0.341 0.000 0.791 189 P CB 0.236 31.559 31.700 -0.628 0.000 0.978 190 L N 1.440 122.731 121.223 0.113 0.000 2.500 190 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 190 L C 0.117 177.048 176.870 0.102 0.000 1.149 190 L CA 0.074 54.985 54.840 0.118 0.000 0.897 190 L CB -0.917 41.184 42.059 0.071 0.000 1.178 190 L HN 0.377 nan 8.230 nan 0.000 0.473 191 A N 4.237 127.071 122.820 0.023 0.000 2.371 191 A HA 0.319 4.639 4.320 -0.000 0.000 0.257 191 A C 0.058 177.482 177.584 -0.267 0.000 1.089 191 A CA -0.508 51.304 52.037 -0.375 0.000 0.794 191 A CB 0.111 18.754 19.000 -0.594 0.000 1.029 191 A HN 0.770 nan 8.150 nan 0.000 0.488 192 N N 2.387 120.876 118.700 -0.353 0.000 2.558 192 N HA 0.140 4.880 4.740 -0.000 0.000 0.233 192 N C 0.640 176.024 175.510 -0.210 0.000 1.038 192 N CA -0.662 52.267 53.050 -0.200 0.000 0.934 192 N CB 0.104 38.499 38.487 -0.153 0.000 1.175 192 N HN 0.423 nan 8.380 nan 0.000 0.512 193 I N 1.297 121.820 120.570 -0.079 0.000 2.530 193 I HA -0.156 4.014 4.170 -0.000 0.000 0.257 193 I C 0.637 176.771 176.117 0.029 0.000 1.179 193 I CA 0.970 62.305 61.300 0.059 0.000 1.440 193 I CB -0.541 37.526 38.000 0.111 0.000 1.087 193 I HN 0.463 nan 8.210 nan 0.000 0.440 194 D N 1.009 121.398 120.400 -0.018 0.000 2.328 194 D HA 0.185 4.825 4.640 -0.000 0.000 0.221 194 D C 0.950 177.227 176.300 -0.038 0.000 1.072 194 D CA 0.072 54.062 54.000 -0.017 0.000 0.850 194 D CB 0.144 40.936 40.800 -0.014 0.000 0.922 194 D HN 0.151 nan 8.370 nan 0.000 0.516 195 A N 0.674 123.451 122.820 -0.073 0.000 2.565 195 A HA 0.179 4.499 4.320 -0.000 0.000 0.237 195 A C 1.524 179.068 177.584 -0.068 0.000 1.053 195 A CA 0.469 52.451 52.037 -0.092 0.000 0.755 195 A CB 0.191 19.094 19.000 -0.162 0.000 0.980 195 A HN 0.218 nan 8.150 nan 0.000 0.506 196 T N -1.203 113.314 114.554 -0.062 0.000 3.040 196 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 196 T C -0.060 174.600 174.700 -0.067 0.000 1.058 196 T CA 0.340 62.410 62.100 -0.051 0.000 0.988 196 T CB 0.038 68.885 68.868 -0.036 0.000 0.993 196 T HN 0.551 nan 8.240 nan 0.000 0.519 197 D N 1.280 121.624 120.400 -0.093 0.000 2.780 197 D HA 0.302 4.942 4.640 -0.000 0.000 0.242 197 D C 1.551 177.724 176.300 -0.212 0.000 1.135 197 D CA -0.509 53.414 54.000 -0.127 0.000 0.859 197 D CB 2.657 43.403 40.800 -0.090 0.000 1.530 197 D HN 0.015 nan 8.370 nan 0.000 0.493 198 V N 0.559 120.271 119.914 -0.336 0.000 2.380 198 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 198 V C 1.447 177.124 176.094 -0.696 0.000 1.063 198 V CA 1.605 63.545 62.300 -0.600 0.000 1.055 198 V CB -0.651 30.625 31.823 -0.911 0.000 0.657 198 V HN 0.378 nan 8.190 nan 0.000 0.455 199 E N 0.256 120.174 120.200 -0.470 0.000 2.338 199 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 199 E C 2.144 178.800 176.600 0.093 0.000 1.007 199 E CA 0.997 57.372 56.400 -0.042 0.000 0.849 199 E CB -0.300 29.483 29.700 0.138 0.000 0.774 199 E HN 0.628 nan 8.360 nan 0.000 0.506 200 Q N -0.461 119.306 119.800 -0.055 0.000 2.319 200 Q HA 0.170 4.510 4.340 -0.000 0.000 0.202 200 Q C 1.804 177.721 176.000 -0.138 0.000 0.896 200 Q CA 0.124 55.900 55.803 -0.045 0.000 0.942 200 Q CB 0.416 29.121 28.738 -0.055 0.000 1.083 200 Q HN 0.408 nan 8.270 nan 0.000 0.510 201 I N -0.558 119.859 120.570 -0.255 0.000 2.142 201 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 201 I C 0.163 175.913 176.117 -0.613 0.000 1.078 201 I CA 1.314 62.280 61.300 -0.558 0.000 1.343 201 I CB 0.056 37.600 38.000 -0.760 0.000 1.046 201 I HN 0.039 nan 8.210 nan 0.000 0.405 202 Y N 1.823 122.085 120.300 -0.063 0.000 2.919 202 Y HA 0.349 4.899 4.550 -0.000 0.000 0.341 202 Y C -2.220 173.785 175.900 0.176 0.000 1.045 202 Y CA -3.398 54.718 58.100 0.027 0.000 1.218 202 Y CB -0.271 38.216 38.460 0.045 0.000 1.137 202 Y HN 0.004 nan 8.280 nan 0.000 0.577 203 P HA 0.053 nan 4.420 nan 0.000 0.272 203 P C 1.414 178.752 177.300 0.064 0.000 1.240 203 P CA -0.152 63.024 63.100 0.126 0.000 0.791 203 P CB 1.698 33.429 31.700 0.052 0.000 0.978 204 I N 0.945 121.505 120.570 -0.017 0.000 2.185 204 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 204 I C 2.182 178.281 176.117 -0.031 0.000 1.088 204 I CA 1.779 63.042 61.300 -0.062 0.000 1.347 204 I CB -0.251 37.700 38.000 -0.082 0.000 1.041 204 I HN 0.433 nan 8.210 nan 0.000 0.415 205 E N 0.580 120.774 120.200 -0.010 0.000 2.265 205 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 205 E C 1.936 178.551 176.600 0.026 0.000 0.996 205 E CA 1.537 57.937 56.400 -0.001 0.000 0.832 205 E CB -0.595 29.105 29.700 0.000 0.000 0.756 205 E HN 0.674 nan 8.360 nan 0.000 0.491 206 S N 0.542 116.269 115.700 0.044 0.000 2.446 206 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 206 S C 2.123 176.773 174.600 0.083 0.000 1.016 206 S CA 0.277 58.518 58.200 0.069 0.000 0.943 206 S CB -0.431 62.824 63.200 0.093 0.000 0.786 206 S HN 0.253 nan 8.310 nan 0.000 0.508 207 I N 0.710 121.313 120.570 0.055 0.000 2.400 207 I HA 0.249 4.419 4.170 -0.000 0.000 0.248 207 I C 0.155 176.364 176.117 0.153 0.000 1.109 207 I CA 0.806 62.171 61.300 0.109 0.000 1.425 207 I CB 0.035 38.056 38.000 0.035 0.000 1.094 207 I HN 0.218 nan 8.210 nan 0.000 0.425 208 I N 1.217 121.757 120.570 -0.051 0.000 2.439 208 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 208 I C -2.578 173.502 176.117 -0.061 0.000 1.021 208 I CA -2.089 59.091 61.300 -0.201 0.000 1.091 208 I CB 1.549 39.274 38.000 -0.460 0.000 1.242 208 I HN -0.271 nan 8.210 nan 0.000 0.439 209 P HA 0.099 nan 4.420 nan 0.000 0.266 209 P C 0.424 177.730 177.300 0.010 0.000 1.195 209 P CA -0.230 62.883 63.100 0.021 0.000 0.768 209 P CB 0.732 32.458 31.700 0.042 0.000 0.838 210 K N 2.323 122.728 120.400 0.009 0.000 2.089 210 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 210 K C 1.814 178.425 176.600 0.019 0.000 1.048 210 K CA 1.908 58.195 56.287 0.000 0.000 0.926 210 K CB -0.169 32.329 32.500 -0.004 0.000 0.714 210 K HN 0.426 nan 8.250 nan 0.000 0.448 211 K N 1.250 121.680 120.400 0.050 0.000 2.097 211 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 211 K C 1.634 178.363 176.600 0.216 0.000 1.049 211 K CA 1.672 58.023 56.287 0.106 0.000 0.933 211 K CB 0.149 32.708 32.500 0.099 0.000 0.717 211 K HN 0.201 nan 8.250 nan 0.000 0.442 212 E N 0.066 120.366 120.200 0.168 0.000 2.190 212 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 212 E C 1.833 178.548 176.600 0.193 0.000 0.978 212 E CA 0.308 56.845 56.400 0.228 0.000 0.839 212 E CB 0.021 29.792 29.700 0.118 0.000 0.787 212 E HN 0.138 nan 8.360 nan 0.000 0.473 213 L N 2.187 123.440 121.223 0.050 0.000 2.079 213 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 213 L C 2.430 179.274 176.870 -0.045 0.000 1.081 213 L CA 1.932 56.759 54.840 -0.022 0.000 0.752 213 L CB -0.515 41.511 42.059 -0.056 0.000 0.896 213 L HN 0.130 nan 8.230 nan 0.000 0.433 214 Q N -2.142 117.604 119.800 -0.089 0.000 2.291 214 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 214 Q C 1.639 177.411 176.000 -0.381 0.000 0.976 214 Q CA 1.835 57.485 55.803 -0.255 0.000 0.875 214 Q CB -0.661 27.866 28.738 -0.352 0.000 0.927 214 Q HN 0.508 nan 8.270 nan 0.000 0.450 215 F N 0.950 120.860 119.950 -0.066 0.000 2.789 215 F HA 0.292 4.818 4.527 -0.000 0.000 0.300 215 F C 0.653 176.366 175.800 -0.145 0.000 1.132 215 F CA -0.083 57.871 58.000 -0.077 0.000 1.404 215 F CB 0.448 39.425 39.000 -0.039 0.000 1.114 215 F HN -0.032 nan 8.300 nan 0.000 0.584 216 I N 1.707 122.240 120.570 -0.063 0.000 2.268 216 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 216 I C -0.168 175.800 176.117 -0.249 0.000 1.125 216 I CA -0.045 61.099 61.300 -0.259 0.000 1.236 216 I CB 0.014 37.899 38.000 -0.192 0.000 1.469 216 I HN -0.118 nan 8.210 nan 0.000 0.512 217 R N 4.448 124.795 120.500 -0.255 0.000 2.280 217 R HA 0.194 4.534 4.340 -0.000 0.000 0.326 217 R C 1.011 177.199 176.300 -0.186 0.000 1.080 217 R CA -0.268 55.724 56.100 -0.180 0.000 1.002 217 R CB 1.267 31.486 30.300 -0.134 0.000 1.136 217 R HN 0.592 nan 8.270 nan 0.000 0.509 218 V N -0.652 119.171 119.914 -0.151 0.000 3.649 218 V HA 0.019 4.139 4.120 -0.000 0.000 0.275 218 V C 1.429 177.490 176.094 -0.055 0.000 1.281 218 V CA 0.611 62.842 62.300 -0.115 0.000 1.143 218 V CB 0.693 32.468 31.823 -0.080 0.000 0.892 218 V HN 0.488 nan 8.190 nan 0.000 0.441 219 S N 2.524 118.193 115.700 -0.052 0.000 2.374 219 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 219 S C 2.260 176.850 174.600 -0.017 0.000 1.037 219 S CA 2.110 60.293 58.200 -0.028 0.000 1.024 219 S CB -0.527 62.654 63.200 -0.032 0.000 0.861 219 S HN 1.009 nan 8.310 nan 0.000 0.456 220 S N 1.822 117.506 115.700 -0.026 0.000 2.383 220 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 220 S C 1.783 176.388 174.600 0.008 0.000 1.030 220 S CA 1.151 59.344 58.200 -0.012 0.000 1.002 220 S CB -0.764 62.424 63.200 -0.020 0.000 0.829 220 S HN 0.492 nan 8.310 nan 0.000 0.467 221 I N 1.470 122.044 120.570 0.008 0.000 2.202 221 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 221 I C 2.517 178.675 176.117 0.068 0.000 1.091 221 I CA 1.197 62.531 61.300 0.057 0.000 1.368 221 I CB -0.437 37.605 38.000 0.071 0.000 1.058 221 I HN 0.259 nan 8.210 nan 0.000 0.410 222 L N 0.383 121.634 121.223 0.047 0.000 2.046 222 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 222 L C 2.447 179.336 176.870 0.033 0.000 1.077 222 L CA 1.591 56.457 54.840 0.042 0.000 0.747 222 L CB -0.513 41.563 42.059 0.029 0.000 0.896 222 L HN 0.173 nan 8.230 nan 0.000 0.432 223 K N -0.263 120.151 120.400 0.024 0.000 2.296 223 K HA -0.103 4.217 4.320 -0.000 0.000 0.200 223 K C 0.650 177.264 176.600 0.023 0.000 1.048 223 K CA 0.151 56.449 56.287 0.019 0.000 0.966 223 K CB 0.036 32.542 32.500 0.010 0.000 0.754 223 K HN 0.008 nan 8.250 nan 0.000 0.466 224 E N 0.942 121.162 120.200 0.032 0.000 2.159 224 E HA 0.036 4.386 4.350 -0.000 0.000 0.272 224 E C 0.455 177.077 176.600 0.037 0.000 1.138 224 E CA -0.088 56.334 56.400 0.036 0.000 0.915 224 E CB 0.897 30.626 29.700 0.049 0.000 1.028 224 E HN 0.197 nan 8.360 nan 0.000 0.423 225 A N 4.682 127.519 122.820 0.028 0.000 1.898 225 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 225 A C 1.122 178.721 177.584 0.025 0.000 1.181 225 A CA 1.106 53.157 52.037 0.024 0.000 0.620 225 A CB -0.313 18.698 19.000 0.018 0.000 0.819 225 A HN 0.701 nan 8.150 nan 0.000 0.442 226 D N -0.035 120.380 120.400 0.026 0.000 2.358 226 D HA 0.080 4.720 4.640 -0.000 0.000 0.258 226 D C 0.581 176.900 176.300 0.031 0.000 1.223 226 D CA 0.032 54.046 54.000 0.025 0.000 0.886 226 D CB 0.666 41.480 40.800 0.023 0.000 1.120 226 D HN 0.264 nan 8.370 nan 0.000 0.482 227 K N 2.893 123.308 120.400 0.025 0.000 2.063 227 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 227 K C 1.662 178.277 176.600 0.026 0.000 1.048 227 K CA 1.272 57.573 56.287 0.024 0.000 0.928 227 K CB 0.226 32.731 32.500 0.009 0.000 0.713 227 K HN 0.563 nan 8.250 nan 0.000 0.442 228 E N 0.749 120.962 120.200 0.021 0.000 2.047 228 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 228 E C 1.956 178.580 176.600 0.040 0.000 0.987 228 E CA 1.102 57.514 56.400 0.021 0.000 0.799 228 E CB 0.047 29.755 29.700 0.013 0.000 0.752 228 E HN 0.230 nan 8.360 nan 0.000 0.449 229 K N 0.962 121.388 120.400 0.043 0.000 2.147 229 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 229 K C 2.145 178.798 176.600 0.087 0.000 1.049 229 K CA 0.801 57.121 56.287 0.055 0.000 0.936 229 K CB -0.057 32.469 32.500 0.043 0.000 0.722 229 K HN -0.030 nan 8.250 nan 0.000 0.446 230 K N 0.967 121.425 120.400 0.097 0.000 2.032 230 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 230 K C 2.100 178.857 176.600 0.261 0.000 1.048 230 K CA 1.054 57.434 56.287 0.155 0.000 0.927 230 K CB -0.087 32.490 32.500 0.128 0.000 0.712 230 K HN -0.009 nan 8.250 nan 0.000 0.441 231 L N 1.488 122.816 121.223 0.175 0.000 2.141 231 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 231 L C 1.911 178.917 176.870 0.228 0.000 1.094 231 L CA 1.727 56.666 54.840 0.165 0.000 0.763 231 L CB -0.346 41.715 42.059 0.005 0.000 0.908 231 L HN 0.138 nan 8.230 nan 0.000 0.437 232 E N -0.537 119.754 120.200 0.152 0.000 2.338 232 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 232 E C 1.971 178.656 176.600 0.142 0.000 1.007 232 E CA 0.991 57.461 56.400 0.115 0.000 0.849 232 E CB -0.319 29.423 29.700 0.070 0.000 0.774 232 E HN 0.587 nan 8.360 nan 0.000 0.506 233 L N -0.338 120.996 121.223 0.185 0.000 2.478 233 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 233 L C 0.292 177.201 176.870 0.065 0.000 1.140 233 L CA -0.265 54.645 54.840 0.116 0.000 0.842 233 L CB -0.191 41.911 42.059 0.072 0.000 0.953 233 L HN 0.018 nan 8.230 nan 0.000 0.452 234 F N 1.386 121.365 119.950 0.048 0.000 2.506 234 F HA 0.108 4.635 4.527 -0.000 0.000 0.351 234 F C -0.955 174.756 175.800 -0.149 0.000 1.136 234 F CA -1.847 56.100 58.000 -0.087 0.000 1.298 234 F CB 0.046 39.001 39.000 -0.075 0.000 1.145 234 F HN -0.162 nan 8.300 nan 0.000 0.593 235 P HA -0.120 nan 4.420 nan 0.000 0.241 235 P C -0.756 176.579 177.300 0.058 0.000 1.191 235 P CA 1.203 64.215 63.100 -0.146 0.000 0.771 235 P CB 0.133 31.620 31.700 -0.355 0.000 0.929 236 Y N 0.349 120.613 120.300 -0.059 0.000 2.396 236 Y HA 0.353 4.903 4.550 -0.000 0.000 0.332 236 Y C 0.693 176.591 175.900 -0.004 0.000 1.034 236 Y CA -0.693 57.385 58.100 -0.036 0.000 1.057 236 Y CB 1.578 40.003 38.460 -0.058 0.000 1.220 236 Y HN -0.345 nan 8.280 nan 0.000 0.440 237 Q N 3.186 122.737 119.800 -0.414 0.000 2.246 237 Q HA 0.161 4.501 4.340 -0.000 0.000 0.222 237 Q C 0.195 175.892 176.000 -0.505 0.000 0.851 237 Q CA 0.340 55.931 55.803 -0.353 0.000 0.945 237 Q CB 0.523 29.174 28.738 -0.145 0.000 1.122 237 Q HN 0.814 nan 8.270 nan 0.000 0.508 238 N N 1.085 119.207 118.700 -0.963 0.000 2.412 238 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 238 N C -0.207 175.034 175.510 -0.448 0.000 1.101 238 N CA 0.221 52.919 53.050 -0.587 0.000 0.881 238 N CB 0.319 38.617 38.487 -0.314 0.000 0.969 238 N HN -0.031 nan 8.380 nan 0.000 0.459 239 N N -0.359 118.008 118.700 -0.554 0.000 2.621 239 N HA 0.104 4.844 4.740 -0.000 0.000 0.271 239 N C -0.891 174.561 175.510 -0.095 0.000 1.181 239 N CA -0.210 52.753 53.050 -0.144 0.000 0.805 239 N CB 0.762 39.312 38.487 0.104 0.000 1.351 239 N HN -0.005 nan 8.380 nan 0.000 0.539 240 S N 1.561 117.205 115.700 -0.092 0.000 2.900 240 S HA 0.230 4.700 4.470 -0.000 0.000 0.253 240 S C 1.150 175.712 174.600 -0.063 0.000 1.029 240 S CA -0.383 57.765 58.200 -0.087 0.000 1.096 240 S CB 0.312 63.433 63.200 -0.132 0.000 1.067 240 S HN 0.342 nan 8.310 nan 0.000 0.610 241 K N 0.707 121.097 120.400 -0.017 0.000 2.026 241 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 241 K C 1.637 178.249 176.600 0.020 0.000 1.048 241 K CA 1.737 58.022 56.287 -0.003 0.000 0.929 241 K CB -0.343 32.169 32.500 0.021 0.000 0.713 241 K HN 0.535 nan 8.250 nan 0.000 0.439 242 Y N 1.345 121.611 120.300 -0.057 0.000 2.200 242 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 242 Y C 2.043 177.888 175.900 -0.091 0.000 1.137 242 Y CA 1.001 59.070 58.100 -0.052 0.000 1.163 242 Y CB -0.149 38.294 38.460 -0.028 0.000 0.988 242 Y HN -0.241 nan 8.280 nan 0.000 0.518 243 V N 0.411 120.311 119.914 -0.023 0.000 2.287 243 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 243 V C 2.660 178.552 176.094 -0.337 0.000 1.053 243 V CA 1.937 64.089 62.300 -0.245 0.000 1.027 243 V CB -1.547 30.039 31.823 -0.395 0.000 0.646 243 V HN 0.572 nan 8.190 nan 0.000 0.447 244 A N -0.291 122.378 122.820 -0.251 0.000 1.908 244 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 244 A C 2.341 179.823 177.584 -0.170 0.000 1.181 244 A CA 2.375 54.292 52.037 -0.199 0.000 0.627 244 A CB -0.508 18.413 19.000 -0.131 0.000 0.818 244 A HN 0.570 nan 8.150 nan 0.000 0.445 245 K N -0.624 119.667 120.400 -0.181 0.000 2.001 245 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 245 K C 1.914 178.388 176.600 -0.211 0.000 1.048 245 K CA 1.464 57.644 56.287 -0.177 0.000 0.932 245 K CB -0.115 32.276 32.500 -0.182 0.000 0.715 245 K HN 0.173 nan 8.250 nan 0.000 0.437 246 K N 0.929 121.138 120.400 -0.319 0.000 2.057 246 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 246 K C 2.101 178.617 176.600 -0.141 0.000 1.049 246 K CA 0.718 56.846 56.287 -0.266 0.000 0.931 246 K CB -0.583 31.709 32.500 -0.347 0.000 0.714 246 K HN 0.160 nan 8.250 nan 0.000 0.440 247 L N 2.373 123.508 121.223 -0.147 0.000 2.129 247 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 247 L C 1.458 178.306 176.870 -0.036 0.000 1.087 247 L CA 1.837 56.632 54.840 -0.076 0.000 0.757 247 L CB -0.627 41.353 42.059 -0.131 0.000 0.896 247 L HN 0.152 nan 8.230 nan 0.000 0.434 248 D N -1.387 118.980 120.400 -0.055 0.000 2.218 248 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 248 D C 2.157 178.446 176.300 -0.018 0.000 0.976 248 D CA 1.474 55.455 54.000 -0.032 0.000 0.853 248 D CB 0.089 40.865 40.800 -0.040 0.000 0.939 248 D HN 0.555 nan 8.370 nan 0.000 0.481 249 S N -0.683 115.003 115.700 -0.024 0.000 2.524 249 S HA 0.125 4.595 4.470 -0.000 0.000 0.215 249 S C 0.954 175.560 174.600 0.009 0.000 0.986 249 S CA -0.327 57.868 58.200 -0.007 0.000 0.911 249 S CB 0.066 63.259 63.200 -0.013 0.000 0.805 249 S HN 0.066 nan 8.310 nan 0.000 0.501 250 L N 3.132 124.365 121.223 0.016 0.000 2.417 250 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 250 L C 0.865 177.764 176.870 0.048 0.000 1.088 250 L CA -0.256 54.608 54.840 0.040 0.000 0.975 250 L CB 0.472 42.566 42.059 0.059 0.000 1.341 250 L HN 0.360 nan 8.230 nan 0.000 0.431 251 T N -3.570 111.006 114.554 0.038 0.000 2.975 251 T HA 0.204 4.554 4.350 -0.000 0.000 0.261 251 T C 0.710 175.429 174.700 0.032 0.000 0.984 251 T CA -0.299 61.823 62.100 0.036 0.000 0.911 251 T CB 0.511 69.395 68.868 0.026 0.000 1.127 251 T HN 0.186 nan 8.240 nan 0.000 0.514 252 Q N 1.442 121.260 119.800 0.030 0.000 2.226 252 Q HA 0.432 4.771 4.340 -0.000 0.000 0.256 252 Q C -2.102 173.913 176.000 0.025 0.000 0.962 252 Q CA -2.761 53.057 55.803 0.025 0.000 0.887 252 Q CB 1.651 30.403 28.738 0.023 0.000 1.282 252 Q HN 0.009 nan 8.270 nan 0.000 0.449 253 P HA -0.157 nan 4.420 nan 0.000 0.219 253 P C 1.051 178.360 177.300 0.016 0.000 1.146 253 P CA 1.461 64.569 63.100 0.014 0.000 0.808 253 P CB 0.273 31.978 31.700 0.008 0.000 0.779 254 S N -2.297 113.415 115.700 0.019 0.000 2.474 254 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 254 S C 1.010 175.628 174.600 0.031 0.000 0.997 254 S CA 0.491 58.705 58.200 0.023 0.000 0.949 254 S CB -0.744 62.471 63.200 0.024 0.000 0.766 254 S HN 0.234 nan 8.310 nan 0.000 0.517 258 K N 0.994 121.418 120.400 0.040 0.000 2.097 258 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 258 K C 2.034 178.695 176.600 0.102 0.000 1.049 258 K CA 1.145 57.470 56.287 0.063 0.000 0.933 258 K CB -0.176 32.371 32.500 0.080 0.000 0.717 258 K HN 0.086 nan 8.250 nan 0.000 0.442 259 L N 1.820 123.107 121.223 0.106 0.000 2.093 259 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 259 L C 0.946 177.922 176.870 0.177 0.000 1.085 259 L CA 1.401 56.338 54.840 0.161 0.000 0.755 259 L CB -0.308 41.829 42.059 0.130 0.000 0.904 259 L HN 0.143 nan 8.230 nan 0.000 0.435 263 Y N -0.358 120.164 120.300 0.370 0.000 2.128 263 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 263 Y C 2.463 178.500 175.900 0.229 0.000 1.154 263 Y CA 2.782 61.014 58.100 0.219 0.000 1.149 263 Y CB -0.255 38.170 38.460 -0.058 0.000 0.976 263 Y HN 0.393 nan 8.280 nan 0.000 0.505 264 Y N -0.186 120.291 120.300 0.295 0.000 2.293 264 Y HA -0.207 4.343 4.550 -0.000 0.000 0.291 264 Y C 2.227 178.165 175.900 0.065 0.000 1.137 264 Y CA 1.467 59.668 58.100 0.169 0.000 1.202 264 Y CB -0.520 38.032 38.460 0.154 0.000 0.990 264 Y HN 0.316 nan 8.280 nan 0.000 0.537 265 L N -0.732 120.600 121.223 0.182 0.000 2.017 265 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 265 L C 2.634 179.497 176.870 -0.011 0.000 1.073 265 L CA 2.304 57.183 54.840 0.064 0.000 0.745 265 L CB -1.344 40.795 42.059 0.133 0.000 0.894 265 L HN 0.237 nan 8.230 nan 0.000 0.432 266 S N -0.828 114.909 115.700 0.062 0.000 2.365 266 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 266 S C 2.044 176.614 174.600 -0.050 0.000 1.039 266 S CA 1.809 60.054 58.200 0.075 0.000 1.033 266 S CB -0.632 62.675 63.200 0.179 0.000 0.887 266 S HN 0.480 nan 8.310 nan 0.000 0.447 267 L N 1.567 122.672 121.223 -0.195 0.000 2.017 267 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 267 L C 2.193 178.823 176.870 -0.400 0.000 1.073 267 L CA 1.730 56.387 54.840 -0.304 0.000 0.745 267 L CB -0.759 41.090 42.059 -0.350 0.000 0.894 267 L HN 0.410 nan 8.230 nan 0.000 0.432 268 L N -1.297 119.646 121.223 -0.466 0.000 2.083 268 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 268 L C 2.496 179.183 176.870 -0.305 0.000 1.083 268 L CA 0.983 55.548 54.840 -0.458 0.000 0.752 268 L CB -0.669 41.124 42.059 -0.443 0.000 0.899 268 L HN 0.347 nan 8.230 nan 0.000 0.433 269 L N 0.201 121.285 121.223 -0.230 0.000 2.046 269 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 269 L C 2.392 179.032 176.870 -0.383 0.000 1.077 269 L CA 2.040 56.788 54.840 -0.154 0.000 0.747 269 L CB -1.056 40.991 42.059 -0.021 0.000 0.896 269 L HN 0.143 nan 8.230 nan 0.000 0.432 270 G N -1.218 107.132 108.800 -0.750 0.000 2.446 270 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 270 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 270 G C 1.533 176.001 174.900 -0.721 0.000 1.168 270 G CA 1.139 45.337 45.100 -1.503 0.000 0.771 270 G HN 0.326 nan 8.290 nan 0.000 0.551 271 V N -0.255 119.395 119.914 -0.439 0.000 2.307 271 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 271 V C 2.270 178.238 176.094 -0.209 0.000 1.045 271 V CA 1.768 63.894 62.300 -0.290 0.000 1.024 271 V CB -0.707 30.934 31.823 -0.304 0.000 0.651 271 V HN 0.460 nan 8.190 nan 0.000 0.449 272 Y N 1.385 121.508 120.300 -0.296 0.000 2.114 272 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 272 Y C 2.572 178.371 175.900 -0.167 0.000 1.143 272 Y CA 2.120 60.093 58.100 -0.212 0.000 1.135 272 Y CB -0.249 38.092 38.460 -0.198 0.000 0.980 272 Y HN 0.345 nan 8.280 nan 0.000 0.499 273 E N -0.476 119.593 120.200 -0.219 0.000 2.204 273 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 273 E C 0.680 177.160 176.600 -0.200 0.000 0.990 273 E CA 0.924 57.201 56.400 -0.205 0.000 0.821 273 E CB -0.141 29.544 29.700 -0.026 0.000 0.750 273 E HN 0.516 nan 8.360 nan 0.000 0.477 274 N N 1.077 119.653 118.700 -0.208 0.000 2.380 274 N HA 0.024 4.764 4.740 -0.000 0.000 0.255 274 N C 0.942 176.381 175.510 -0.119 0.000 1.158 274 N CA -0.019 52.951 53.050 -0.132 0.000 0.878 274 N CB 0.433 38.857 38.487 -0.105 0.000 1.138 274 N HN 0.250 nan 8.380 nan 0.000 0.509 275 R N 0.330 120.718 120.500 -0.186 0.000 2.293 275 R HA 0.015 4.355 4.340 -0.000 0.000 0.219 275 R C 1.168 177.410 176.300 -0.097 0.000 1.091 275 R CA 0.753 56.763 56.100 -0.151 0.000 1.004 275 R CB -0.144 30.002 30.300 -0.256 0.000 0.865 275 R HN 0.080 nan 8.270 nan 0.000 0.469 276 R N 0.892 121.340 120.500 -0.087 0.000 2.240 276 R HA 0.150 4.490 4.340 -0.000 0.000 0.203 276 R C 0.222 176.495 176.300 -0.045 0.000 1.011 276 R CA 0.087 56.159 56.100 -0.047 0.000 1.007 276 R CB 0.280 30.555 30.300 -0.040 0.000 0.911 276 R HN -0.025 nan 8.270 nan 0.000 0.468 277 V N 3.616 123.503 119.914 -0.045 0.000 2.655 277 V HA -0.075 4.045 4.120 -0.000 0.000 0.300 277 V C 0.670 176.636 176.094 -0.214 0.000 1.044 277 V CA 0.373 62.638 62.300 -0.059 0.000 1.095 277 V CB 0.959 32.786 31.823 0.008 0.000 0.952 277 V HN 0.480 nan 8.190 nan 0.000 0.485 278 N N 1.967 120.469 118.700 -0.330 0.000 2.197 278 N HA 0.114 4.854 4.740 -0.000 0.000 0.228 278 N C -0.367 174.708 175.510 -0.726 0.000 1.212 278 N CA -0.503 52.137 53.050 -0.684 0.000 0.883 278 N CB 0.067 38.364 38.487 -0.317 0.000 1.107 278 N HN 0.803 nan 8.380 nan 0.000 0.519 279 N N -1.677 116.818 118.700 -0.341 0.000 2.331 279 N HA 0.210 4.950 4.740 -0.000 0.000 0.280 279 N C 0.185 175.844 175.510 0.249 0.000 1.155 279 N CA -0.975 52.074 53.050 -0.002 0.000 0.822 279 N CB 2.259 40.738 38.487 -0.013 0.000 1.619 279 N HN -0.098 nan 8.380 nan 0.000 0.476 280 K N 0.545 121.123 120.400 0.297 0.000 2.044 280 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 280 K C 0.897 177.555 176.600 0.096 0.000 1.049 280 K CA 2.404 58.800 56.287 0.181 0.000 0.927 280 K CB -0.471 32.085 32.500 0.094 0.000 0.713 280 K HN 0.720 nan 8.250 nan 0.000 0.443 281 T N 1.546 116.140 114.554 0.067 0.000 2.684 281 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 281 T C 1.691 176.413 174.700 0.037 0.000 1.036 281 T CA 1.338 63.461 62.100 0.038 0.000 1.148 281 T CB -0.076 68.806 68.868 0.023 0.000 0.863 281 T HN 0.218 nan 8.240 nan 0.000 0.436 282 K N 0.810 121.234 120.400 0.041 0.000 2.148 282 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 282 K C 2.223 178.849 176.600 0.044 0.000 1.050 282 K CA 0.547 56.853 56.287 0.031 0.000 0.942 282 K CB -0.721 31.786 32.500 0.012 0.000 0.724 282 K HN 0.250 nan 8.250 nan 0.000 0.446 283 L N 1.358 122.627 121.223 0.077 0.000 2.017 283 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 283 L C 2.063 178.951 176.870 0.031 0.000 1.073 283 L CA 1.407 56.288 54.840 0.068 0.000 0.745 283 L CB -0.535 41.592 42.059 0.113 0.000 0.894 283 L HN 0.040 nan 8.230 nan 0.000 0.432 284 L N -0.621 120.618 121.223 0.028 0.000 2.127 284 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 284 L C 2.424 179.311 176.870 0.027 0.000 1.089 284 L CA 1.365 56.217 54.840 0.019 0.000 0.757 284 L CB -0.678 41.390 42.059 0.015 0.000 0.899 284 L HN 0.384 nan 8.230 nan 0.000 0.434 285 E N -0.228 119.990 120.200 0.029 0.000 2.265 285 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 285 E C 1.954 178.579 176.600 0.042 0.000 0.996 285 E CA 0.550 56.967 56.400 0.030 0.000 0.832 285 E CB 0.094 29.808 29.700 0.024 0.000 0.756 285 E HN 0.364 nan 8.360 nan 0.000 0.491 286 R N -0.045 120.486 120.500 0.052 0.000 2.280 286 R HA 0.192 4.532 4.340 -0.000 0.000 0.195 286 R C 0.852 177.239 176.300 0.145 0.000 0.935 286 R CA 0.264 56.417 56.100 0.089 0.000 1.033 286 R CB -0.055 30.291 30.300 0.076 0.000 0.964 286 R HN 0.149 nan 8.270 nan 0.000 0.489 287 L N 0.021 121.302 121.223 0.097 0.000 2.335 287 L HA 0.361 4.701 4.340 -0.000 0.000 0.268 287 L C 0.335 177.254 176.870 0.083 0.000 1.016 287 L CA -0.855 54.053 54.840 0.114 0.000 0.805 287 L CB 0.728 42.811 42.059 0.039 0.000 1.311 287 L HN -0.154 nan 8.230 nan 0.000 0.456 288 N N -0.254 118.491 118.700 0.076 0.000 3.040 288 N HA 0.145 4.885 4.740 -0.000 0.000 0.305 288 N C -0.713 174.828 175.510 0.051 0.000 1.611 288 N CA -0.097 52.986 53.050 0.055 0.000 1.049 288 N CB 0.110 38.628 38.487 0.053 0.000 1.342 288 N HN 0.578 nan 8.380 nan 0.000 0.497 289 S N 0.363 116.090 115.700 0.045 0.000 3.628 289 S HA -0.120 4.350 4.470 -0.000 0.000 0.373 289 S C -2.252 172.390 174.600 0.070 0.000 0.968 289 S CA 0.206 58.434 58.200 0.047 0.000 1.215 289 S CB -1.470 61.757 63.200 0.045 0.000 0.912 289 S HN 0.591 nan 8.310 nan 0.000 0.495 290 P HA 0.353 nan 4.420 nan 0.000 0.272 290 P C -2.598 174.759 177.300 0.095 0.000 1.230 290 P CA -1.340 61.838 63.100 0.129 0.000 0.788 290 P CB -0.317 31.432 31.700 0.081 0.000 0.949 291 P HA 0.041 nan 4.420 nan 0.000 0.263 291 P C 1.045 178.330 177.300 -0.025 0.000 1.195 291 P CA 0.316 63.432 63.100 0.028 0.000 0.762 291 P CB 0.242 31.968 31.700 0.044 0.000 0.799 292 E N 3.206 123.368 120.200 -0.064 0.000 2.130 292 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 292 E C 1.574 178.111 176.600 -0.105 0.000 0.998 292 E CA 0.863 57.218 56.400 -0.074 0.000 0.806 292 E CB -0.198 29.458 29.700 -0.073 0.000 0.738 292 E HN 0.481 nan 8.360 nan 0.000 0.459 293 I N 0.599 121.051 120.570 -0.196 0.000 2.248 293 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 293 I C 1.937 178.006 176.117 -0.080 0.000 1.107 293 I CA 1.071 62.243 61.300 -0.213 0.000 1.373 293 I CB 0.043 37.756 38.000 -0.478 0.000 1.055 293 I HN 0.225 nan 8.210 nan 0.000 0.418 294 L N -0.510 120.703 121.223 -0.015 0.000 2.056 294 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 294 L C 2.503 179.392 176.870 0.032 0.000 1.078 294 L CA 0.868 55.768 54.840 0.099 0.000 0.749 294 L CB -0.746 41.433 42.059 0.199 0.000 0.901 294 L HN 0.104 nan 8.230 nan 0.000 0.433 295 V N -0.267 119.630 119.914 -0.029 0.000 2.358 295 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 295 V C 2.136 178.179 176.094 -0.086 0.000 1.047 295 V CA 1.764 64.015 62.300 -0.082 0.000 1.035 295 V CB -0.493 31.281 31.823 -0.081 0.000 0.658 295 V HN 0.414 nan 8.190 nan 0.000 0.452 296 D N 0.690 121.052 120.400 -0.063 0.000 2.144 296 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 296 D C 2.194 178.477 176.300 -0.029 0.000 0.984 296 D CA 1.677 55.643 54.000 -0.056 0.000 0.834 296 D CB -0.465 40.302 40.800 -0.054 0.000 0.955 296 D HN 0.487 nan 8.370 nan 0.000 0.465 297 G N 0.745 109.549 108.800 0.007 0.000 2.402 297 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 297 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 297 G C 1.833 176.801 174.900 0.115 0.000 1.162 297 G CA 0.225 45.362 45.100 0.063 0.000 0.777 297 G HN 0.254 nan 8.290 nan 0.000 0.539 298 I N 0.447 121.065 120.570 0.080 0.000 2.202 298 I HA -0.101 4.068 4.170 -0.000 0.000 0.242 298 I C 2.663 178.809 176.117 0.048 0.000 1.091 298 I CA 0.646 61.997 61.300 0.086 0.000 1.368 298 I CB -0.159 37.713 38.000 -0.214 0.000 1.058 298 I HN 0.114 nan 8.210 nan 0.000 0.410 299 L N -0.401 120.753 121.223 -0.115 0.000 2.083 299 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 299 L C 2.615 179.443 176.870 -0.070 0.000 1.083 299 L CA 1.136 55.856 54.840 -0.201 0.000 0.752 299 L CB -0.657 41.226 42.059 -0.294 0.000 0.899 299 L HN 0.178 nan 8.230 nan 0.000 0.433 300 S N -0.383 115.301 115.700 -0.027 0.000 2.383 300 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 300 S C 1.964 176.541 174.600 -0.038 0.000 1.026 300 S CA 1.140 59.329 58.200 -0.018 0.000 0.981 300 S CB -0.026 63.168 63.200 -0.011 0.000 0.818 300 S HN 0.423 nan 8.310 nan 0.000 0.472 301 R N -1.055 119.419 120.500 -0.044 0.000 2.307 301 R HA 0.262 4.602 4.340 -0.000 0.000 0.200 301 R C 0.213 176.249 176.300 -0.440 0.000 0.893 301 R CA 0.307 56.258 56.100 -0.248 0.000 1.042 301 R CB 0.218 30.296 30.300 -0.371 0.000 1.059 301 R HN 0.351 nan 8.270 nan 0.000 0.530 302 F N 0.393 120.258 119.950 -0.141 0.000 2.724 302 F HA 0.191 4.718 4.527 -0.000 0.000 0.310 302 F C 0.599 176.329 175.800 -0.117 0.000 1.107 302 F CA -0.467 57.444 58.000 -0.148 0.000 1.218 302 F CB 1.245 40.128 39.000 -0.194 0.000 1.042 302 F HN -0.161 nan 8.300 nan 0.000 0.540 303 T N -2.368 112.213 114.554 0.045 0.000 2.841 303 T HA 0.720 5.070 4.350 -0.000 0.000 0.296 303 T C -1.018 173.726 174.700 0.073 0.000 1.166 303 T CA -0.782 61.349 62.100 0.053 0.000 1.007 303 T CB 1.940 70.837 68.868 0.048 0.000 1.253 303 T HN -0.284 nan 8.240 nan 0.000 0.511 304 V N 2.455 122.451 119.914 0.136 0.000 2.370 304 V HA 0.415 4.535 4.120 -0.000 0.000 0.283 304 V C 0.611 176.818 176.094 0.189 0.000 1.023 304 V CA -1.050 61.341 62.300 0.151 0.000 0.857 304 V CB 1.079 33.021 31.823 0.198 0.000 0.985 304 V HN 0.922 nan 8.190 nan 0.000 0.443 305 I N 5.641 126.291 120.570 0.135 0.000 2.752 305 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 305 I C -0.043 176.146 176.117 0.120 0.000 1.188 305 I CA 0.345 61.726 61.300 0.135 0.000 1.427 305 I CB 0.322 38.376 38.000 0.090 0.000 1.365 305 I HN 0.550 nan 8.210 nan 0.000 0.585 306 K N 7.571 128.039 120.400 0.114 0.000 2.443 306 K HA 0.560 4.880 4.320 -0.000 0.000 0.251 306 K C -2.497 174.132 176.600 0.048 0.000 0.972 306 K CA -1.664 54.663 56.287 0.067 0.000 0.833 306 K CB 1.652 34.182 32.500 0.049 0.000 1.317 306 K HN 0.374 nan 8.250 nan 0.000 0.441 307 P HA 0.080 nan 4.420 nan 0.000 0.271 307 P C 0.092 177.408 177.300 0.026 0.000 1.216 307 P CA -0.228 62.889 63.100 0.029 0.000 0.776 307 P CB 0.388 32.102 31.700 0.024 0.000 0.881 308 G N 2.122 110.941 108.800 0.030 0.000 2.491 308 G HA2 0.061 4.021 3.960 -0.000 0.000 0.242 308 G HA3 0.061 4.021 3.960 -0.000 0.000 0.242 308 G C -0.192 174.726 174.900 0.030 0.000 1.266 308 G CA -0.371 44.743 45.100 0.023 0.000 0.844 308 G HN 0.599 nan 8.290 nan 0.000 0.571 309 Q N 0.422 120.234 119.800 0.020 0.000 2.361 309 Q HA 0.080 4.420 4.340 -0.000 0.000 0.276 309 Q C -0.076 175.963 176.000 0.064 0.000 1.022 309 Q CA -0.533 55.295 55.803 0.042 0.000 0.898 309 Q CB 0.379 29.128 28.738 0.018 0.000 1.246 309 Q HN 0.439 nan 8.270 nan 0.000 0.410 310 F N 3.040 122.982 119.950 -0.013 0.000 2.607 310 F HA 0.196 4.723 4.527 -0.000 0.000 0.374 310 F C 1.274 177.068 175.800 -0.009 0.000 1.104 310 F CA 1.726 59.720 58.000 -0.010 0.000 1.296 310 F CB 0.246 39.239 39.000 -0.011 0.000 1.085 310 F HN 0.797 nan 8.300 nan 0.000 0.584 311 G N 4.861 113.115 108.800 -0.910 0.000 2.162 311 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 311 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 311 G C 0.349 175.073 174.900 -0.293 0.000 0.976 311 G CA 0.067 44.758 45.100 -0.683 0.000 0.655 311 G HN 0.667 nan 8.290 nan 0.000 0.533 312 R N 0.770 121.155 120.500 -0.192 0.000 2.748 312 R HA 0.356 4.696 4.340 -0.000 0.000 0.283 312 R C 1.663 177.919 176.300 -0.074 0.000 1.507 312 R CA 0.447 56.486 56.100 -0.101 0.000 1.666 312 R CB 0.571 30.835 30.300 -0.059 0.000 1.237 312 R HN 0.500 nan 8.270 nan 0.000 0.633 313 S N 0.433 116.082 115.700 -0.085 0.000 2.400 313 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 313 S C 1.416 175.998 174.600 -0.029 0.000 1.025 313 S CA 0.951 59.119 58.200 -0.054 0.000 0.993 313 S CB 0.062 63.228 63.200 -0.057 0.000 0.808 313 S HN 0.353 nan 8.310 nan 0.000 0.478 314 K N 1.072 121.456 120.400 -0.028 0.000 2.487 314 K HA 0.134 4.454 4.320 -0.000 0.000 0.192 314 K C -0.733 175.866 176.600 -0.003 0.000 1.027 314 K CA 0.126 56.405 56.287 -0.013 0.000 1.054 314 K CB -0.067 32.425 32.500 -0.014 0.000 0.824 314 K HN 0.406 nan 8.250 nan 0.000 0.510 315 D N 1.449 121.847 120.400 -0.004 0.000 2.343 315 D HA 0.021 4.661 4.640 -0.000 0.000 0.255 315 D C -0.134 176.183 176.300 0.029 0.000 1.187 315 D CA 0.071 54.077 54.000 0.010 0.000 0.875 315 D CB 0.873 41.673 40.800 -0.000 0.000 1.136 315 D HN -0.136 nan 8.370 nan 0.000 0.469 316 R N 1.548 122.079 120.500 0.052 0.000 2.233 316 R HA 0.395 4.735 4.340 -0.000 0.000 0.334 316 R C -1.069 175.319 176.300 0.147 0.000 1.037 316 R CA -0.341 55.810 56.100 0.084 0.000 0.920 316 R CB 0.209 30.553 30.300 0.074 0.000 1.137 316 R HN 0.150 nan 8.270 nan 0.000 0.492 317 S N 4.048 119.824 115.700 0.127 0.000 2.593 317 S HA 0.680 5.150 4.470 -0.000 0.000 0.297 317 S C -1.261 173.456 174.600 0.195 0.000 1.112 317 S CA -0.495 57.762 58.200 0.094 0.000 1.043 317 S CB 0.891 64.097 63.200 0.011 0.000 1.054 317 S HN 0.596 nan 8.310 nan 0.000 0.516 318 Y N -0.356 119.981 120.300 0.062 0.000 2.725 318 Y HA 0.814 5.364 4.550 -0.000 0.000 0.333 318 Y C -1.862 174.143 175.900 0.176 0.000 1.242 318 Y CA -1.689 56.466 58.100 0.091 0.000 1.059 318 Y CB 0.835 39.325 38.460 0.051 0.000 1.306 318 Y HN 0.515 nan 8.280 nan 0.000 0.454 319 F N 1.982 122.019 119.950 0.145 0.000 2.581 319 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 319 F C -1.816 174.079 175.800 0.157 0.000 1.113 319 F CA -1.871 56.164 58.000 0.059 0.000 0.935 319 F CB 1.630 40.634 39.000 0.007 0.000 1.232 319 F HN 0.537 nan 8.300 nan 0.000 0.445 320 I N 6.295 126.475 120.570 -0.651 0.000 2.307 320 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 320 I C -0.602 174.896 176.117 -1.031 0.000 1.054 320 I CA -0.638 60.336 61.300 -0.543 0.000 1.218 320 I CB 0.398 38.268 38.000 -0.216 0.000 1.398 320 I HN 0.527 nan 8.210 nan 0.000 0.475 321 D N 7.166 127.146 120.400 -0.699 0.000 2.423 321 D HA 0.244 4.884 4.640 -0.000 0.000 0.255 321 D C -2.099 174.111 176.300 -0.151 0.000 1.174 321 D CA -2.245 51.525 54.000 -0.385 0.000 1.008 321 D CB 0.467 41.280 40.800 0.022 0.000 1.101 321 D HN 0.085 nan 8.370 nan 0.000 0.516 322 P HA -0.150 nan 4.420 nan 0.000 0.216 322 P C 1.304 178.607 177.300 0.005 0.000 1.150 322 P CA 1.728 64.826 63.100 -0.004 0.000 0.837 322 P CB 0.108 31.823 31.700 0.026 0.000 0.786 323 Q N -1.028 118.778 119.800 0.009 0.000 2.084 323 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 323 Q C 1.921 177.929 176.000 0.015 0.000 0.978 323 Q CA 1.140 56.951 55.803 0.015 0.000 0.844 323 Q CB -0.493 28.256 28.738 0.017 0.000 0.898 323 Q HN 0.311 nan 8.270 nan 0.000 0.426 324 N N 0.721 119.421 118.700 0.000 0.000 2.188 324 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 324 N C 1.439 176.984 175.510 0.060 0.000 1.018 324 N CA 1.047 54.110 53.050 0.023 0.000 0.858 324 N CB -0.049 38.429 38.487 -0.014 0.000 0.989 324 N HN 0.357 nan 8.380 nan 0.000 0.426 325 E N 0.648 120.869 120.200 0.034 0.000 2.077 325 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 325 E C 0.986 177.631 176.600 0.076 0.000 0.989 325 E CA 0.950 57.412 56.400 0.103 0.000 0.800 325 E CB -0.008 29.757 29.700 0.108 0.000 0.746 325 E HN 0.303 nan 8.360 nan 0.000 0.452 326 D N 0.530 120.955 120.400 0.042 0.000 2.117 326 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 326 D C 1.786 178.110 176.300 0.039 0.000 0.987 326 D CA 0.978 54.986 54.000 0.013 0.000 0.829 326 D CB -0.126 40.681 40.800 0.012 0.000 0.961 326 D HN 0.061 nan 8.370 nan 0.000 0.460 327 K N 0.484 120.939 120.400 0.091 0.000 2.026 327 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 327 K C 2.238 179.026 176.600 0.313 0.000 1.048 327 K CA 0.809 57.204 56.287 0.181 0.000 0.929 327 K CB -0.160 32.399 32.500 0.098 0.000 0.713 327 K HN 0.055 nan 8.250 nan 0.000 0.439 328 I N 1.282 121.995 120.570 0.239 0.000 2.163 328 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 328 I C 2.221 178.297 176.117 -0.068 0.000 1.085 328 I CA 1.254 62.563 61.300 0.014 0.000 1.347 328 I CB -0.250 37.694 38.000 -0.093 0.000 1.044 328 I HN 0.188 nan 8.210 nan 0.000 0.408 329 L N -0.396 120.736 121.223 -0.152 0.000 2.083 329 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 329 L C 2.692 179.445 176.870 -0.195 0.000 1.083 329 L CA 1.161 55.829 54.840 -0.286 0.000 0.752 329 L CB -0.654 41.195 42.059 -0.350 0.000 0.899 329 L HN 0.404 nan 8.230 nan 0.000 0.433 330 C N -1.374 117.882 119.300 -0.073 0.000 2.425 330 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 330 C C 2.676 177.613 174.990 -0.089 0.000 1.280 330 C CA 0.326 59.282 59.018 -0.103 0.000 1.744 330 C CB -0.835 26.881 27.740 -0.039 0.000 1.989 330 C HN 0.441 nan 8.230 nan 0.000 0.491 331 Y N 0.765 121.025 120.300 -0.067 0.000 2.242 331 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 331 Y C 2.319 178.181 175.900 -0.063 0.000 1.137 331 Y CA 1.238 59.333 58.100 -0.009 0.000 1.181 331 Y CB -0.515 38.044 38.460 0.166 0.000 0.989 331 Y HN 0.272 nan 8.280 nan 0.000 0.527 332 I N -0.562 120.009 120.570 0.003 0.000 2.179 332 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 332 I C 2.090 178.124 176.117 -0.139 0.000 1.088 332 I CA 1.394 62.633 61.300 -0.103 0.000 1.357 332 I CB -0.486 37.380 38.000 -0.223 0.000 1.051 332 I HN 0.184 nan 8.210 nan 0.000 0.409 333 L N 0.313 121.393 121.223 -0.238 0.000 2.083 333 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 333 L C 2.839 179.644 176.870 -0.109 0.000 1.083 333 L CA 1.194 55.846 54.840 -0.314 0.000 0.752 333 L CB -0.840 40.748 42.059 -0.785 0.000 0.899 333 L HN 0.252 nan 8.230 nan 0.000 0.433 334 A N 0.550 123.289 122.820 -0.135 0.000 1.902 334 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 334 A C 2.213 179.870 177.584 0.121 0.000 1.181 334 A CA 1.518 53.508 52.037 -0.079 0.000 0.623 334 A CB -0.584 18.217 19.000 -0.331 0.000 0.818 334 A HN 0.346 nan 8.150 nan 0.000 0.443 335 I N -0.222 120.403 120.570 0.091 0.000 2.202 335 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 335 I C 1.219 177.416 176.117 0.133 0.000 1.091 335 I CA 0.463 61.850 61.300 0.146 0.000 1.368 335 I CB -0.362 37.714 38.000 0.127 0.000 1.058 335 I HN 0.264 nan 8.210 nan 0.000 0.410 339 L N 1.254 122.500 121.223 0.040 0.000 2.217 339 L HA -0.054 4.286 4.340 -0.000 0.000 0.211 339 L C 0.759 177.653 176.870 0.038 0.000 1.107 339 L CA 1.298 56.185 54.840 0.080 0.000 0.783 339 L CB -0.126 42.044 42.059 0.184 0.000 0.919 339 L HN 0.080 nan 8.230 nan 0.000 0.442 340 D N 0.035 120.436 120.400 0.002 0.000 2.325 340 D HA 0.043 4.683 4.640 -0.000 0.000 0.225 340 D C -0.039 176.243 176.300 -0.030 0.000 1.096 340 D CA -0.005 54.003 54.000 0.013 0.000 0.844 340 D CB -0.257 40.570 40.800 0.046 0.000 0.925 340 D HN 0.199 nan 8.370 nan 0.000 0.513 341 N N -0.167 118.479 118.700 -0.090 0.000 2.727 341 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 341 N C -0.514 175.079 175.510 0.138 0.000 1.048 341 N CA 0.212 53.285 53.050 0.039 0.000 0.714 341 N CB -1.680 36.881 38.487 0.122 0.000 0.959 341 N HN 0.156 nan 8.380 nan 0.000 0.544 342 F N -3.546 116.421 119.950 0.029 0.000 2.988 342 F HA -0.261 4.266 4.527 -0.000 0.000 0.287 342 F C -0.068 175.727 175.800 -0.009 0.000 0.781 342 F CA 0.599 58.598 58.000 -0.002 0.000 1.221 342 F CB -1.684 37.305 39.000 -0.018 0.000 1.392 342 F HN 0.229 nan 8.300 nan 0.000 0.425 343 I N 0.370 120.974 120.570 0.057 0.000 2.493 343 I HA 0.447 4.617 4.170 -0.000 0.000 0.279 343 I C -0.581 175.524 176.117 -0.019 0.000 1.045 343 I CA -0.772 60.559 61.300 0.052 0.000 1.106 343 I CB 1.535 39.623 38.000 0.147 0.000 1.216 343 I HN -0.239 nan 8.210 nan 0.000 0.459 344 V N 5.279 125.115 119.914 -0.129 0.000 2.448 344 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 344 V C 0.015 175.968 176.094 -0.236 0.000 1.025 344 V CA -0.716 61.483 62.300 -0.168 0.000 0.859 344 V CB 1.885 33.580 31.823 -0.214 0.000 0.988 344 V HN 0.624 nan 8.190 nan 0.000 0.431 345 E N 4.245 124.293 120.200 -0.252 0.000 2.152 345 E HA 0.266 4.616 4.350 -0.000 0.000 0.285 345 E C 0.505 176.932 176.600 -0.289 0.000 1.043 345 E CA -0.494 55.680 56.400 -0.377 0.000 0.839 345 E CB 1.255 30.710 29.700 -0.408 0.000 1.069 345 E HN 0.465 nan 8.360 nan 0.000 0.399 346 I N 2.315 122.683 120.570 -0.337 0.000 2.142 346 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 346 I C 2.024 178.025 176.117 -0.193 0.000 1.078 346 I CA 1.423 62.605 61.300 -0.197 0.000 1.343 346 I CB -1.326 36.569 38.000 -0.174 0.000 1.046 346 I HN 0.545 nan 8.210 nan 0.000 0.405 347 T N 2.267 116.638 114.554 -0.305 0.000 2.570 347 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 347 T C -0.197 174.525 174.700 0.036 0.000 1.071 347 T CA 2.181 64.194 62.100 -0.146 0.000 1.172 347 T CB -1.611 67.219 68.868 -0.062 0.000 0.864 347 T HN 0.226 nan 8.240 nan 0.000 0.421 348 P HA -0.061 nan 4.420 nan 0.000 0.216 348 P C 1.653 179.009 177.300 0.093 0.000 1.153 348 P CA 0.655 63.847 63.100 0.153 0.000 0.858 348 P CB -0.209 31.547 31.700 0.094 0.000 0.789 349 L N -0.185 121.044 121.223 0.010 0.000 2.012 349 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 349 L C 2.311 179.158 176.870 -0.039 0.000 1.073 349 L CA 2.147 56.974 54.840 -0.021 0.000 0.748 349 L CB -1.670 40.378 42.059 -0.019 0.000 0.891 349 L HN -0.103 nan 8.230 nan 0.000 0.431 350 A N -1.479 121.295 122.820 -0.076 0.000 1.908 350 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 350 A C 2.225 179.744 177.584 -0.108 0.000 1.181 350 A CA 1.889 53.850 52.037 -0.127 0.000 0.627 350 A CB -0.949 17.927 19.000 -0.207 0.000 0.818 350 A HN 0.673 nan 8.150 nan 0.000 0.445 351 H N -0.266 118.800 119.070 -0.007 0.000 2.357 351 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 351 H C 2.103 177.435 175.328 0.007 0.000 1.082 351 H CA 1.608 57.660 56.048 0.006 0.000 1.342 351 H CB -0.115 29.655 29.762 0.013 0.000 1.389 351 H HN 0.498 nan 8.280 nan 0.000 0.511 352 E N 0.906 121.176 120.200 0.117 0.000 2.077 352 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 352 E C 2.451 179.079 176.600 0.047 0.000 0.989 352 E CA 0.446 56.884 56.400 0.064 0.000 0.800 352 E CB -0.401 29.314 29.700 0.026 0.000 0.746 352 E HN 0.425 nan 8.360 nan 0.000 0.452 353 L N 0.733 121.965 121.223 0.016 0.000 2.599 353 L HA 0.024 4.364 4.340 -0.000 0.000 0.230 353 L C 0.426 177.353 176.870 0.094 0.000 1.141 353 L CA -0.046 54.812 54.840 0.030 0.000 0.877 353 L CB -0.494 41.515 42.059 -0.084 0.000 1.009 353 L HN 0.112 nan 8.230 nan 0.000 0.447 354 N N 0.848 119.589 118.700 0.067 0.000 2.738 354 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 354 N C -0.894 174.643 175.510 0.044 0.000 1.047 354 N CA 0.628 53.716 53.050 0.064 0.000 0.707 354 N CB -1.202 37.326 38.487 0.068 0.000 0.937 354 N HN 0.274 nan 8.380 nan 0.000 0.545 355 L N -0.126 121.098 121.223 0.001 0.000 2.341 355 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 355 L C 0.791 177.623 176.870 -0.063 0.000 1.009 355 L CA -1.038 53.790 54.840 -0.019 0.000 0.819 355 L CB 1.495 43.531 42.059 -0.038 0.000 1.323 355 L HN -0.039 nan 8.230 nan 0.000 0.425 356 K N 1.861 122.231 120.400 -0.050 0.000 2.401 356 K HA 0.109 4.428 4.320 -0.000 0.000 0.278 356 K C -1.668 174.881 176.600 -0.085 0.000 1.018 356 K CA -1.410 54.837 56.287 -0.066 0.000 0.981 356 K CB 1.011 33.490 32.500 -0.036 0.000 0.933 356 K HN 0.241 nan 8.250 nan 0.000 0.477 357 P HA -0.258 nan 4.420 nan 0.000 0.217 357 P C 1.279 178.545 177.300 -0.055 0.000 1.151 357 P CA 1.458 64.495 63.100 -0.104 0.000 0.849 357 P CB 0.138 31.769 31.700 -0.116 0.000 0.787 358 S N -0.722 114.954 115.700 -0.040 0.000 2.399 358 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 358 S C 2.012 176.603 174.600 -0.015 0.000 1.022 358 S CA 1.483 59.671 58.200 -0.019 0.000 0.983 358 S CB -0.803 62.389 63.200 -0.013 0.000 0.803 358 S HN 0.012 nan 8.310 nan 0.000 0.480 359 K N 1.513 121.897 120.400 -0.027 0.000 2.062 359 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 359 K C 1.901 178.473 176.600 -0.047 0.000 1.051 359 K CA 1.470 57.738 56.287 -0.031 0.000 0.941 359 K CB -0.936 31.544 32.500 -0.033 0.000 0.719 359 K HN 0.288 nan 8.250 nan 0.000 0.440 360 V N 0.183 120.066 119.914 -0.051 0.000 2.343 360 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 360 V C 2.275 178.407 176.094 0.063 0.000 1.051 360 V CA 1.614 63.883 62.300 -0.053 0.000 1.036 360 V CB -0.360 31.446 31.823 -0.030 0.000 0.654 360 V HN 0.116 nan 8.190 nan 0.000 0.451 361 V N -0.351 119.611 119.914 0.079 0.000 2.287 361 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 361 V C 2.688 178.842 176.094 0.099 0.000 1.053 361 V CA 2.499 64.865 62.300 0.111 0.000 1.027 361 V CB -0.750 31.098 31.823 0.041 0.000 0.646 361 V HN 0.613 nan 8.190 nan 0.000 0.447 362 S N -0.477 115.248 115.700 0.041 0.000 2.359 362 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 362 S C 1.908 176.520 174.600 0.021 0.000 1.035 362 S CA 1.909 60.126 58.200 0.027 0.000 1.018 362 S CB -0.351 62.853 63.200 0.006 0.000 0.876 362 S HN 0.493 nan 8.310 nan 0.000 0.448 363 L N -0.339 120.865 121.223 -0.031 0.000 2.093 363 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 363 L C 2.261 179.082 176.870 -0.081 0.000 1.085 363 L CA 1.102 55.884 54.840 -0.097 0.000 0.755 363 L CB -0.569 41.365 42.059 -0.209 0.000 0.904 363 L HN 0.280 nan 8.230 nan 0.000 0.435 364 F N 0.389 120.330 119.950 -0.015 0.000 2.171 364 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 364 F C 2.679 178.504 175.800 0.042 0.000 1.090 364 F CA 1.269 59.274 58.000 0.008 0.000 1.293 364 F CB -0.388 38.609 39.000 -0.004 0.000 1.013 364 F HN -0.088 nan 8.300 nan 0.000 0.486 365 R N -0.620 120.003 120.500 0.206 0.000 2.115 365 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 365 R C 2.167 178.535 176.300 0.112 0.000 1.111 365 R CA 1.122 57.301 56.100 0.132 0.000 0.976 365 R CB -0.632 29.716 30.300 0.081 0.000 0.870 365 R HN 0.131 nan 8.270 nan 0.000 0.445 366 V N 1.351 121.319 119.914 0.091 0.000 2.407 366 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 366 V C 2.059 178.236 176.094 0.139 0.000 1.055 366 V CA 1.567 63.916 62.300 0.081 0.000 1.049 366 V CB -0.313 31.535 31.823 0.040 0.000 0.662 366 V HN 0.309 nan 8.190 nan 0.000 0.455 367 L N 0.203 121.526 121.223 0.166 0.000 2.465 367 L HA 0.146 4.486 4.340 -0.000 0.000 0.224 367 L C 1.800 178.981 176.870 0.519 0.000 1.145 367 L CA 0.994 56.004 54.840 0.283 0.000 0.834 367 L CB -0.541 41.623 42.059 0.176 0.000 0.944 367 L HN 0.572 nan 8.230 nan 0.000 0.451 368 G N -0.416 108.589 108.800 0.342 0.000 2.143 368 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 368 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 368 G C 0.374 175.439 174.900 0.274 0.000 0.981 368 G CA 0.024 45.264 45.100 0.234 0.000 0.665 368 G HN 0.518 nan 8.290 nan 0.000 0.528 369 A N -0.566 122.443 122.820 0.315 0.000 2.332 369 A HA 0.729 5.049 4.320 -0.000 0.000 0.258 369 A C 0.367 178.014 177.584 0.105 0.000 1.087 369 A CA 0.000 52.176 52.037 0.232 0.000 0.802 369 A CB 0.387 19.530 19.000 0.238 0.000 1.042 369 A HN 0.815 nan 8.150 nan 0.000 0.489 370 I N 1.219 121.817 120.570 0.045 0.000 2.325 370 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 370 I C -0.489 175.611 176.117 -0.028 0.000 1.019 370 I CA 0.087 61.392 61.300 0.009 0.000 1.302 370 I CB 1.503 39.507 38.000 0.006 0.000 1.401 370 I HN 0.227 nan 8.210 nan 0.000 0.485 371 V N 7.037 126.941 119.914 -0.018 0.000 2.409 371 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 371 V C -0.014 176.069 176.094 -0.019 0.000 1.020 371 V CA -0.710 61.566 62.300 -0.040 0.000 0.848 371 V CB 1.324 33.136 31.823 -0.018 0.000 0.990 371 V HN 0.669 nan 8.190 nan 0.000 0.430 372 K N 2.034 122.422 120.400 -0.020 0.000 2.509 372 K HA 0.671 4.991 4.320 -0.000 0.000 0.266 372 K C 0.142 176.749 176.600 0.012 0.000 0.987 372 K CA -0.751 55.537 56.287 0.002 0.000 0.868 372 K CB 2.311 34.819 32.500 0.012 0.000 1.421 372 K HN 0.819 nan 8.250 nan 0.000 0.444 373 G N 0.298 109.116 108.800 0.031 0.000 2.491 373 G HA2 0.383 4.343 3.960 -0.000 0.000 0.242 373 G HA3 0.383 4.343 3.960 -0.000 0.000 0.242 373 G C -0.206 174.750 174.900 0.094 0.000 1.266 373 G CA -0.270 44.867 45.100 0.061 0.000 0.844 373 G HN 0.603 nan 8.290 nan 0.000 0.571 374 A N 1.505 124.422 122.820 0.162 0.000 2.498 374 A HA 0.512 4.832 4.320 -0.000 0.000 0.239 374 A C 1.254 178.916 177.584 0.129 0.000 1.068 374 A CA 0.524 52.685 52.037 0.207 0.000 0.766 374 A CB -0.164 19.042 19.000 0.344 0.000 1.003 374 A HN 1.394 nan 8.150 nan 0.000 0.497 375 T N -0.366 114.248 114.554 0.100 0.000 2.788 375 T HA 0.341 4.691 4.350 -0.000 0.000 0.287 375 T C 1.474 176.199 174.700 0.042 0.000 1.007 375 T CA -0.130 62.003 62.100 0.055 0.000 1.005 375 T CB 0.482 69.371 68.868 0.035 0.000 1.012 375 T HN 1.406 nan 8.240 nan 0.000 0.530 376 V N -0.118 119.809 119.914 0.021 0.000 2.282 376 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 376 V C 3.032 179.118 176.094 -0.015 0.000 1.057 376 V CA 1.863 64.167 62.300 0.006 0.000 1.032 376 V CB -2.158 29.666 31.823 0.002 0.000 0.645 376 V HN 1.059 nan 8.190 nan 0.000 0.447 377 A N -0.151 122.653 122.820 -0.026 0.000 1.908 377 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 377 A C 2.266 179.784 177.584 -0.110 0.000 1.181 377 A CA 2.193 54.195 52.037 -0.058 0.000 0.627 377 A CB -0.682 18.287 19.000 -0.052 0.000 0.818 377 A HN 0.682 nan 8.150 nan 0.000 0.445 378 Q N -0.793 118.951 119.800 -0.093 0.000 2.084 378 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 378 Q C 2.418 178.336 176.000 -0.136 0.000 0.978 378 Q CA 1.343 57.036 55.803 -0.183 0.000 0.844 378 Q CB -0.386 28.382 28.738 0.050 0.000 0.898 378 Q HN 0.693 nan 8.270 nan 0.000 0.426 379 A N 1.168 123.995 122.820 0.013 0.000 1.933 379 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 379 A C 1.846 179.408 177.584 -0.037 0.000 1.175 379 A CA 1.382 53.434 52.037 0.024 0.000 0.628 379 A CB -0.337 18.674 19.000 0.019 0.000 0.814 379 A HN 0.302 nan 8.150 nan 0.000 0.444 380 E N -0.390 119.770 120.200 -0.067 0.000 2.072 380 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 380 E C 2.382 178.920 176.600 -0.104 0.000 0.985 380 E CA 0.957 57.314 56.400 -0.072 0.000 0.801 380 E CB -0.263 29.398 29.700 -0.066 0.000 0.750 380 E HN 0.607 nan 8.360 nan 0.000 0.452 381 A N 0.777 123.473 122.820 -0.207 0.000 1.898 381 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 381 A C 1.712 179.159 177.584 -0.227 0.000 1.181 381 A CA 1.140 53.001 52.037 -0.294 0.000 0.620 381 A CB -0.534 18.158 19.000 -0.514 0.000 0.819 381 A HN 0.146 nan 8.150 nan 0.000 0.442 382 F N -0.485 119.455 119.950 -0.017 0.000 2.743 382 F HA 0.331 4.858 4.527 -0.000 0.000 0.297 382 F C 1.788 177.540 175.800 -0.079 0.000 1.131 382 F CA 0.012 57.995 58.000 -0.029 0.000 1.426 382 F CB -0.641 38.355 39.000 -0.008 0.000 1.116 382 F HN 0.333 nan 8.300 nan 0.000 0.583 383 G N 1.867 110.696 108.800 0.050 0.000 2.298 383 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 383 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 383 G C -0.148 174.719 174.900 -0.055 0.000 1.075 383 G CA 0.298 45.395 45.100 -0.004 0.000 0.960 383 G HN 0.488 nan 8.290 nan 0.000 0.502 384 I N -2.737 117.771 120.570 -0.103 0.000 2.603 384 I HA 0.829 4.999 4.170 -0.000 0.000 0.300 384 I C -2.300 173.757 176.117 -0.100 0.000 1.017 384 I CA -3.573 57.619 61.300 -0.181 0.000 1.098 384 I CB 1.524 39.237 38.000 -0.478 0.000 1.279 384 I HN -0.097 nan 8.210 nan 0.000 0.437 385 P HA 0.113 nan 4.420 nan 0.000 0.262 385 P C 0.082 177.370 177.300 -0.021 0.000 1.182 385 P CA -0.144 62.936 63.100 -0.033 0.000 0.761 385 P CB 0.543 32.233 31.700 -0.017 0.000 0.795 386 K N 1.529 121.922 120.400 -0.012 0.000 2.113 386 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 386 K C 1.935 178.541 176.600 0.010 0.000 1.047 386 K CA 2.091 58.377 56.287 -0.001 0.000 0.928 386 K CB -0.263 32.235 32.500 -0.002 0.000 0.716 386 K HN 0.586 nan 8.250 nan 0.000 0.446 387 S N 0.130 115.836 115.700 0.010 0.000 2.402 387 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 387 S C 1.876 176.492 174.600 0.027 0.000 1.021 387 S CA 1.492 59.702 58.200 0.017 0.000 0.974 387 S CB -0.471 62.737 63.200 0.013 0.000 0.800 387 S HN 0.367 nan 8.310 nan 0.000 0.484 388 T N -1.575 112.996 114.554 0.029 0.000 3.163 388 T HA 0.654 5.004 4.350 -0.000 0.000 0.252 388 T C 1.592 176.337 174.700 0.077 0.000 1.056 388 T CA 0.255 62.385 62.100 0.049 0.000 0.947 388 T CB 0.117 69.014 68.868 0.048 0.000 1.016 388 T HN 0.438 nan 8.240 nan 0.000 0.554 389 A N 2.073 124.932 122.820 0.065 0.000 1.873 389 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 389 A C 2.767 180.430 177.584 0.132 0.000 1.193 389 A CA 1.832 53.927 52.037 0.098 0.000 0.629 389 A CB -1.459 17.582 19.000 0.069 0.000 0.826 389 A HN 0.806 nan 8.150 nan 0.000 0.447 390 A N 0.005 122.879 122.820 0.090 0.000 2.024 390 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 390 A C 2.348 179.981 177.584 0.081 0.000 1.164 390 A CA 2.241 54.324 52.037 0.076 0.000 0.643 390 A CB -0.781 18.250 19.000 0.052 0.000 0.806 390 A HN 1.061 nan 8.150 nan 0.000 0.451 391 S N -2.757 113.002 115.700 0.098 0.000 2.528 391 S HA 0.083 4.553 4.470 -0.000 0.000 0.219 391 S C 0.438 175.114 174.600 0.126 0.000 0.985 391 S CA -0.115 58.139 58.200 0.091 0.000 0.914 391 S CB -0.408 62.842 63.200 0.083 0.000 0.776 391 S HN 0.441 nan 8.310 nan 0.000 0.526 392 Y N 4.066 124.382 120.300 0.027 0.000 2.595 392 Y HA 0.386 4.936 4.550 -0.000 0.000 0.347 392 Y C -0.108 175.800 175.900 0.012 0.000 1.025 392 Y CA -1.150 56.963 58.100 0.022 0.000 1.295 392 Y CB 0.208 38.693 38.460 0.042 0.000 1.147 392 Y HN -0.053 nan 8.280 nan 0.000 0.515 393 K N 6.369 126.630 120.400 -0.232 0.000 2.298 393 K HA 0.303 4.623 4.320 -0.000 0.000 0.280 393 K C -0.731 175.712 176.600 -0.261 0.000 1.032 393 K CA -0.277 55.904 56.287 -0.176 0.000 0.958 393 K CB 1.303 33.729 32.500 -0.122 0.000 0.978 393 K HN 0.535 nan 8.250 nan 0.000 0.472 394 I N 1.611 122.098 120.570 -0.138 0.000 2.436 394 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 394 I C 0.010 176.021 176.117 -0.176 0.000 1.010 394 I CA -1.064 60.151 61.300 -0.142 0.000 1.098 394 I CB 1.328 39.339 38.000 0.018 0.000 1.266 394 I HN 0.524 nan 8.210 nan 0.000 0.434 395 A N 4.457 127.086 122.820 -0.318 0.000 2.292 395 A HA 0.795 5.115 4.320 -0.000 0.000 0.319 395 A C -0.000 177.406 177.584 -0.296 0.000 1.206 395 A CA -0.318 51.445 52.037 -0.458 0.000 0.835 395 A CB 1.297 19.572 19.000 -1.209 0.000 1.164 395 A HN 0.737 nan 8.150 nan 0.000 0.505 399 V N -0.489 119.412 119.914 -0.022 0.000 2.547 399 V HA 0.665 4.785 4.120 -0.000 0.000 0.299 399 V C -1.977 174.115 176.094 -0.004 0.000 1.040 399 V CA -1.515 60.782 62.300 -0.005 0.000 0.913 399 V CB 0.700 32.496 31.823 -0.045 0.000 0.992 399 V HN 0.666 nan 8.190 nan 0.000 0.449 400 P HA 0.254 nan 4.420 nan 0.000 0.271 400 P C -0.573 176.770 177.300 0.071 0.000 1.216 400 P CA -0.190 62.928 63.100 0.030 0.000 0.771 400 P CB 0.564 32.271 31.700 0.011 0.000 0.864 401 F N 2.905 122.814 119.950 -0.069 0.000 2.496 401 F HA 0.080 4.607 4.527 -0.000 0.000 0.344 401 F C 1.417 177.189 175.800 -0.045 0.000 1.155 401 F CA -0.722 57.236 58.000 -0.069 0.000 1.302 401 F CB 0.833 39.769 39.000 -0.106 0.000 1.159 401 F HN 0.323 nan 8.300 nan 0.000 0.595 402 K N 4.549 124.504 120.400 -0.742 0.000 2.440 402 K HA 0.264 4.583 4.320 -0.000 0.000 0.270 402 K C -1.106 175.258 176.600 -0.392 0.000 0.980 402 K CA -0.279 55.693 56.287 -0.526 0.000 0.953 402 K CB 0.535 32.708 32.500 -0.544 0.000 0.925 402 K HN 0.673 nan 8.250 nan 0.000 0.497 403 L N 0.000 121.112 121.223 -0.186 0.000 2.949 403 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 403 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 403 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502