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 1pt6_1_A DATA FIRST_RESID 142 DATA SEQUENCE QLDIVIVLDG SNSIYPWDSV TAFLNDLLKR MDIGPKQTQV GIVQYGENVT DATA SEQUENCE HEFNLNKYSS TEEVLVAAKK IVQRGGRQTM TALGTDTARK EAFTEARGAR DATA SEQUENCE RGVKKVMVIV TDGESHDNHR LKKVIQDCED ENIQRFSIAI LGSYNRGNLS DATA SEQUENCE TEKFVEEIKS IASEPTEKHF FNVSDELALV TIVKTLGERI FA 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 142 Q HA 0.000 nan 4.340 nan 0.000 0.214 142 Q C 0.000 176.075 176.000 0.124 0.000 1.003 142 Q CA 0.000 55.872 55.803 0.115 0.000 1.022 142 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 143 L N 1.500 122.816 121.223 0.154 0.000 2.410 143 L HA 0.492 4.825 4.340 -0.012 0.000 0.270 143 L C -1.300 175.664 176.870 0.157 0.000 0.983 143 L CA -0.357 54.565 54.840 0.135 0.000 0.822 143 L CB 2.012 44.133 42.059 0.104 0.000 1.285 143 L HN 0.519 nan 8.230 nan 0.000 0.409 144 D N 4.303 124.812 120.400 0.181 0.000 2.359 144 D HA 0.472 5.105 4.640 -0.012 0.000 0.230 144 D C -0.341 176.154 176.300 0.324 0.000 1.118 144 D CA 0.231 54.385 54.000 0.256 0.000 0.844 144 D CB 1.227 42.243 40.800 0.360 0.000 1.059 144 D HN 0.253 nan 8.370 nan 0.000 0.493 145 I N 2.129 122.823 120.570 0.208 0.000 2.378 145 I HA 0.273 4.436 4.170 -0.012 0.000 0.291 145 I C -0.366 175.797 176.117 0.076 0.000 0.992 145 I CA -0.957 60.449 61.300 0.176 0.000 1.154 145 I CB 2.017 40.070 38.000 0.089 0.000 1.315 145 I HN -0.102 nan 8.210 nan 0.000 0.448 146 V N 7.457 127.409 119.914 0.064 0.000 2.409 146 V HA 0.422 4.535 4.120 -0.012 0.000 0.291 146 V C 0.111 176.213 176.094 0.013 0.000 1.020 146 V CA -0.493 61.738 62.300 -0.115 0.000 0.848 146 V CB 1.823 33.372 31.823 -0.457 0.000 0.990 146 V HN 0.481 nan 8.190 nan 0.000 0.430 147 I N 5.145 125.708 120.570 -0.012 0.000 2.342 147 I HA 0.339 4.501 4.170 -0.012 0.000 0.291 147 I C -0.327 175.815 176.117 0.042 0.000 1.010 147 I CA -0.465 60.862 61.300 0.045 0.000 1.308 147 I CB 1.602 39.627 38.000 0.043 0.000 1.400 147 I HN 0.263 nan 8.210 nan 0.000 0.488 148 V N 7.806 127.788 119.914 0.114 0.000 2.293 148 V HA 0.273 4.386 4.120 -0.012 0.000 0.275 148 V C -0.304 175.955 176.094 0.275 0.000 1.021 148 V CA -0.511 61.892 62.300 0.172 0.000 0.815 148 V CB 1.314 33.225 31.823 0.146 0.000 1.025 148 V HN 0.370 nan 8.190 nan 0.000 0.448 149 L N 4.286 125.649 121.223 0.233 0.000 2.280 149 L HA 0.530 4.863 4.340 -0.012 0.000 0.287 149 L C 0.107 176.933 176.870 -0.074 0.000 1.023 149 L CA -0.059 54.865 54.840 0.139 0.000 0.819 149 L CB 1.350 43.496 42.059 0.145 0.000 1.212 149 L HN 0.570 nan 8.230 nan 0.000 0.420 150 D N 2.932 123.171 120.400 -0.267 0.000 2.417 150 D HA 0.157 4.790 4.640 -0.012 0.000 0.250 150 D C 0.829 177.032 176.300 -0.163 0.000 1.166 150 D CA 0.423 54.023 54.000 -0.666 0.000 0.881 150 D CB 1.544 42.158 40.800 -0.311 0.000 1.164 150 D HN 0.710 nan 8.370 nan 0.000 0.467 151 G N 2.178 110.837 108.800 -0.236 0.000 3.453 151 G HA2 0.077 4.030 3.960 -0.012 0.000 0.263 151 G HA3 0.077 4.030 3.960 -0.012 0.000 0.263 151 G C 0.505 175.305 174.900 -0.166 0.000 1.060 151 G CA 0.071 45.089 45.100 -0.137 0.000 0.793 151 G HN 0.529 nan 8.290 nan 0.000 0.532 152 S N 0.114 115.750 115.700 -0.106 0.000 2.576 152 S HA 0.049 4.511 4.470 -0.012 0.000 0.272 152 S C 1.299 175.880 174.600 -0.031 0.000 1.352 152 S CA -0.308 57.852 58.200 -0.067 0.000 1.021 152 S CB 1.044 64.221 63.200 -0.038 0.000 0.887 152 S HN 0.166 nan 8.310 nan 0.000 0.542 153 N N 1.792 120.472 118.700 -0.034 0.000 2.289 153 N HA -0.124 4.608 4.740 -0.012 0.000 0.184 153 N C 1.977 177.502 175.510 0.024 0.000 1.016 153 N CA 1.461 54.499 53.050 -0.020 0.000 0.872 153 N CB -0.833 37.633 38.487 -0.035 0.000 0.973 153 N HN 0.878 nan 8.380 nan 0.000 0.433 154 S N 0.548 116.266 115.700 0.031 0.000 2.442 154 S HA -0.046 4.417 4.470 -0.012 0.000 0.236 154 S C 1.037 175.709 174.600 0.120 0.000 1.007 154 S CA 0.331 58.564 58.200 0.055 0.000 0.965 154 S CB -0.401 62.831 63.200 0.052 0.000 0.773 154 S HN 0.199 nan 8.310 nan 0.000 0.504 155 I N 1.631 122.295 120.570 0.157 0.000 2.416 155 I HA 0.401 4.564 4.170 -0.012 0.000 0.288 155 I C -0.513 175.807 176.117 0.338 0.000 1.051 155 I CA -0.357 61.079 61.300 0.228 0.000 1.375 155 I CB 0.544 38.709 38.000 0.276 0.000 1.407 155 I HN 0.269 nan 8.210 nan 0.000 0.516 156 Y N 8.813 129.188 120.300 0.125 0.000 2.465 156 Y HA 0.363 4.906 4.550 -0.012 0.000 0.323 156 Y C -2.812 173.133 175.900 0.075 0.000 1.191 156 Y CA -1.706 56.462 58.100 0.113 0.000 1.082 156 Y CB 1.966 40.472 38.460 0.077 0.000 1.334 156 Y HN 0.330 nan 8.280 nan 0.000 0.449 157 P HA 0.026 nan 4.420 nan 0.000 0.281 157 P C 0.490 177.735 177.300 -0.091 0.000 1.249 157 P CA -0.188 62.537 63.100 -0.626 0.000 0.810 157 P CB 1.199 32.484 31.700 -0.692 0.000 1.008 158 W N 1.939 123.149 121.300 -0.150 0.000 2.402 158 W HA -0.140 4.512 4.660 -0.012 0.000 0.286 158 W C 0.627 177.115 176.519 -0.053 0.000 1.221 158 W CA 1.233 58.544 57.345 -0.057 0.000 1.257 158 W CB -0.170 29.281 29.460 -0.015 0.000 1.120 158 W HN 0.345 nan 8.180 nan 0.000 0.551 159 D N 0.143 120.541 120.400 -0.004 0.000 2.203 159 D HA -0.230 4.403 4.640 -0.012 0.000 0.199 159 D C 2.364 178.575 176.300 -0.148 0.000 0.997 159 D CA 2.310 56.264 54.000 -0.076 0.000 0.863 159 D CB -0.690 40.080 40.800 -0.050 0.000 0.928 159 D HN 0.230 nan 8.370 nan 0.000 0.458 160 S N -0.281 115.322 115.700 -0.162 0.000 2.402 160 S HA -0.098 4.365 4.470 -0.012 0.000 0.229 160 S C 2.208 176.692 174.600 -0.193 0.000 1.021 160 S CA 0.800 58.912 58.200 -0.148 0.000 0.974 160 S CB -0.530 62.594 63.200 -0.127 0.000 0.800 160 S HN 0.124 nan 8.310 nan 0.000 0.484 161 V N 3.069 122.758 119.914 -0.375 0.000 2.323 161 V HA -0.136 3.977 4.120 -0.012 0.000 0.244 161 V C 3.198 179.075 176.094 -0.362 0.000 1.041 161 V CA 2.058 64.059 62.300 -0.499 0.000 1.025 161 V CB -1.639 29.527 31.823 -1.096 0.000 0.656 161 V HN 0.840 nan 8.190 nan 0.000 0.451 162 T N -0.870 113.412 114.554 -0.453 0.000 2.867 162 T HA -0.095 4.248 4.350 -0.012 0.000 0.268 162 T C 1.933 176.563 174.700 -0.117 0.000 1.057 162 T CA 1.343 63.307 62.100 -0.227 0.000 1.136 162 T CB -0.447 68.329 68.868 -0.153 0.000 0.874 162 T HN 0.446 nan 8.240 nan 0.000 0.466 163 A N 1.319 124.077 122.820 -0.103 0.000 1.902 163 A HA 0.061 4.374 4.320 -0.012 0.000 0.217 163 A C 2.029 179.592 177.584 -0.035 0.000 1.181 163 A CA 1.560 53.560 52.037 -0.062 0.000 0.623 163 A CB -1.163 17.806 19.000 -0.052 0.000 0.818 163 A HN 0.566 nan 8.150 nan 0.000 0.443 164 F N 0.707 120.558 119.950 -0.165 0.000 2.102 164 F HA -0.164 4.356 4.527 -0.013 0.000 0.298 164 F C 1.880 177.600 175.800 -0.134 0.000 1.105 164 F CA 1.857 59.765 58.000 -0.154 0.000 1.239 164 F CB -0.359 38.533 39.000 -0.180 0.000 0.991 164 F HN 0.145 nan 8.300 nan 0.000 0.474 165 L N 0.395 121.500 121.223 -0.197 0.000 2.012 165 L HA -0.276 4.057 4.340 -0.012 0.000 0.210 165 L C 2.328 179.062 176.870 -0.227 0.000 1.073 165 L CA 1.980 56.667 54.840 -0.256 0.000 0.748 165 L CB -1.077 40.942 42.059 -0.068 0.000 0.891 165 L HN 0.316 nan 8.230 nan 0.000 0.431 166 N N 0.079 118.687 118.700 -0.154 0.000 2.069 166 N HA -0.222 4.511 4.740 -0.012 0.000 0.191 166 N C 1.451 176.869 175.510 -0.154 0.000 1.031 166 N CA 1.806 54.781 53.050 -0.124 0.000 0.852 166 N CB 0.016 38.449 38.487 -0.090 0.000 1.018 166 N HN 0.177 nan 8.380 nan 0.000 0.423 167 D N -0.463 119.828 120.400 -0.182 0.000 2.178 167 D HA -0.094 4.539 4.640 -0.012 0.000 0.202 167 D C 1.795 177.964 176.300 -0.217 0.000 0.974 167 D CA 0.422 54.319 54.000 -0.171 0.000 0.841 167 D CB -0.238 40.476 40.800 -0.143 0.000 0.953 167 D HN 0.278 nan 8.370 nan 0.000 0.478 168 L N 0.083 121.098 121.223 -0.347 0.000 2.023 168 L HA 0.008 4.341 4.340 -0.012 0.000 0.205 168 L C 1.981 178.735 176.870 -0.193 0.000 1.073 168 L CA 1.342 55.974 54.840 -0.346 0.000 0.745 168 L CB -0.438 41.246 42.059 -0.625 0.000 0.900 168 L HN -0.019 nan 8.230 nan 0.000 0.435 169 L N 0.030 121.148 121.223 -0.174 0.000 2.141 169 L HA -0.190 4.143 4.340 -0.012 0.000 0.209 169 L C 2.530 179.355 176.870 -0.075 0.000 1.094 169 L CA 1.610 56.401 54.840 -0.082 0.000 0.763 169 L CB -0.723 41.305 42.059 -0.052 0.000 0.908 169 L HN 0.394 nan 8.230 nan 0.000 0.437 170 K N 0.414 120.756 120.400 -0.097 0.000 2.362 170 K HA -0.137 4.176 4.320 -0.012 0.000 0.200 170 K C 1.861 178.406 176.600 -0.091 0.000 1.046 170 K CA 0.976 57.210 56.287 -0.088 0.000 0.952 170 K CB -0.132 32.315 32.500 -0.088 0.000 0.753 170 K HN 0.230 nan 8.250 nan 0.000 0.466 171 R N 0.257 120.697 120.500 -0.100 0.000 2.313 171 R HA 0.211 4.544 4.340 -0.012 0.000 0.199 171 R C 0.274 176.475 176.300 -0.166 0.000 0.958 171 R CA 0.230 56.260 56.100 -0.117 0.000 1.047 171 R CB -0.009 30.227 30.300 -0.106 0.000 0.955 171 R HN 0.248 nan 8.270 nan 0.000 0.481 172 M N 0.410 119.931 119.600 -0.132 0.000 2.472 172 M HA 0.207 4.680 4.480 -0.012 0.000 0.331 172 M C -0.741 175.488 176.300 -0.119 0.000 1.170 172 M CA -0.547 54.656 55.300 -0.162 0.000 1.009 172 M CB 1.812 34.410 32.600 -0.004 0.000 1.672 172 M HN -0.163 nan 8.290 nan 0.000 0.453 173 D N 3.624 123.943 120.400 -0.136 0.000 2.428 173 D HA 0.391 5.023 4.640 -0.012 0.000 0.221 173 D C -0.524 175.767 176.300 -0.015 0.000 1.123 173 D CA 0.084 54.041 54.000 -0.071 0.000 0.869 173 D CB 0.946 41.699 40.800 -0.078 0.000 1.032 173 D HN 0.421 nan 8.370 nan 0.000 0.506 174 I N 1.373 121.946 120.570 0.006 0.000 2.440 174 I HA 0.544 4.707 4.170 -0.012 0.000 0.294 174 I C 0.994 177.136 176.117 0.041 0.000 0.995 174 I CA -0.073 61.254 61.300 0.045 0.000 1.306 174 I CB 1.726 39.759 38.000 0.054 0.000 1.407 174 I HN 0.346 nan 8.210 nan 0.000 0.501 175 G N 5.619 114.454 108.800 0.059 0.000 2.361 175 G HA2 0.161 4.114 3.960 -0.012 0.000 0.299 175 G HA3 0.161 4.114 3.960 -0.012 0.000 0.299 175 G C -2.717 172.217 174.900 0.056 0.000 1.544 175 G CA -0.574 44.556 45.100 0.050 0.000 0.860 175 G HN 0.311 nan 8.290 nan 0.000 0.610 176 P HA -0.013 nan 4.420 nan 0.000 0.225 176 P C 0.759 178.087 177.300 0.047 0.000 1.148 176 P CA 1.028 64.156 63.100 0.046 0.000 0.779 176 P CB 0.327 32.048 31.700 0.034 0.000 0.780 177 K N -0.920 119.506 120.400 0.042 0.000 2.438 177 K HA 0.243 4.555 4.320 -0.012 0.000 0.205 177 K C 1.096 177.724 176.600 0.047 0.000 1.033 177 K CA 0.061 56.373 56.287 0.041 0.000 1.089 177 K CB 1.240 33.758 32.500 0.030 0.000 0.857 177 K HN 0.331 nan 8.250 nan 0.000 0.522 178 Q N -0.259 119.575 119.800 0.056 0.000 3.158 178 Q HA 0.286 4.618 4.340 -0.012 0.000 0.235 178 Q C -0.372 175.687 176.000 0.099 0.000 1.110 178 Q CA -0.605 55.234 55.803 0.061 0.000 0.546 178 Q CB 0.359 29.119 28.738 0.036 0.000 4.477 178 Q HN -0.157 nan 8.270 nan 0.000 0.307 179 T N 1.913 116.537 114.554 0.117 0.000 2.869 179 T HA 0.241 4.583 4.350 -0.012 0.000 0.295 179 T C -0.597 174.190 174.700 0.145 0.000 0.987 179 T CA -0.157 62.048 62.100 0.175 0.000 1.109 179 T CB 0.653 69.669 68.868 0.245 0.000 0.932 179 T HN 0.186 nan 8.240 nan 0.000 0.518 180 Q N 1.413 121.304 119.800 0.152 0.000 2.306 180 Q HA 0.675 5.008 4.340 -0.012 0.000 0.265 180 Q C -1.183 174.913 176.000 0.160 0.000 1.022 180 Q CA -0.909 54.983 55.803 0.148 0.000 0.853 180 Q CB 2.413 31.228 28.738 0.129 0.000 1.327 180 Q HN 0.369 nan 8.270 nan 0.000 0.449 181 V N 0.953 120.982 119.914 0.192 0.000 2.577 181 V HA 0.675 4.788 4.120 -0.012 0.000 0.303 181 V C -0.056 176.180 176.094 0.237 0.000 1.042 181 V CA -0.688 61.727 62.300 0.192 0.000 0.872 181 V CB 1.862 33.826 31.823 0.235 0.000 0.998 181 V HN 0.881 nan 8.190 nan 0.000 0.423 182 G N 3.985 112.798 108.800 0.020 0.000 2.454 182 G HA2 0.840 4.793 3.960 -0.012 0.000 0.329 182 G HA3 0.840 4.793 3.960 -0.012 0.000 0.329 182 G C -1.169 173.504 174.900 -0.377 0.000 1.177 182 G CA -0.639 44.361 45.100 -0.165 0.000 0.951 182 G HN 0.585 nan 8.290 nan 0.000 0.485 183 I N 0.701 120.867 120.570 -0.674 0.000 2.533 183 I HA 0.332 4.495 4.170 -0.012 0.000 0.290 183 I C -0.754 175.191 176.117 -0.287 0.000 1.056 183 I CA -0.972 60.050 61.300 -0.463 0.000 1.057 183 I CB 2.458 40.121 38.000 -0.561 0.000 1.240 183 I HN 0.059 nan 8.210 nan 0.000 0.423 184 V N 5.762 125.581 119.914 -0.157 0.000 2.417 184 V HA 0.345 4.458 4.120 -0.012 0.000 0.291 184 V C -0.243 175.853 176.094 0.003 0.000 1.024 184 V CA -0.530 61.693 62.300 -0.128 0.000 0.861 184 V CB 1.731 33.449 31.823 -0.175 0.000 0.985 184 V HN 0.729 nan 8.190 nan 0.000 0.436 185 Q N 4.042 123.855 119.800 0.022 0.000 2.293 185 Q HA 0.592 4.924 4.340 -0.012 0.000 0.261 185 Q C -1.603 174.465 176.000 0.114 0.000 0.960 185 Q CA -0.662 55.188 55.803 0.079 0.000 0.882 185 Q CB 1.785 30.562 28.738 0.065 0.000 1.275 185 Q HN 0.818 nan 8.270 nan 0.000 0.445 186 Y N 1.204 121.512 120.300 0.013 0.000 2.536 186 Y HA 0.882 5.426 4.550 -0.011 0.000 0.347 186 Y C -0.134 175.778 175.900 0.020 0.000 1.000 186 Y CA -0.381 57.721 58.100 0.003 0.000 1.051 186 Y CB 1.675 40.136 38.460 0.002 0.000 1.259 186 Y HN 0.584 nan 8.280 nan 0.000 0.468 187 G N 1.201 110.055 108.800 0.090 0.000 3.038 187 G HA2 0.115 4.068 3.960 -0.012 0.000 0.168 187 G HA3 0.115 4.068 3.960 -0.012 0.000 0.168 187 G C 0.158 175.141 174.900 0.139 0.000 1.559 187 G CA -0.219 44.894 45.100 0.022 0.000 0.990 187 G HN 0.596 nan 8.290 nan 0.000 0.765 188 E N 0.599 120.848 120.200 0.083 0.000 2.318 188 E HA 0.154 4.497 4.350 -0.012 0.000 0.193 188 E C 0.169 176.820 176.600 0.085 0.000 0.998 188 E CA 0.296 56.749 56.400 0.090 0.000 0.859 188 E CB 0.248 29.982 29.700 0.057 0.000 0.812 188 E HN 0.240 nan 8.360 nan 0.000 0.492 189 N N 0.075 118.822 118.700 0.078 0.000 3.167 189 N HA 0.366 5.099 4.740 -0.012 0.000 0.323 189 N C -0.820 174.740 175.510 0.083 0.000 1.478 189 N CA -0.527 52.562 53.050 0.065 0.000 0.753 189 N CB 1.840 40.352 38.487 0.041 0.000 1.721 189 N HN -0.137 nan 8.380 nan 0.000 0.618 190 V N -2.230 117.714 119.914 0.049 0.000 2.735 190 V HA 0.809 4.922 4.120 -0.012 0.000 0.310 190 V C -0.591 175.500 176.094 -0.005 0.000 1.061 190 V CA -0.421 61.896 62.300 0.028 0.000 0.913 190 V CB 1.411 33.219 31.823 -0.025 0.000 1.005 190 V HN 0.637 nan 8.190 nan 0.000 0.428 191 T N 3.131 117.668 114.554 -0.029 0.000 2.886 191 T HA 0.494 4.837 4.350 -0.012 0.000 0.292 191 T C -0.743 173.905 174.700 -0.087 0.000 1.012 191 T CA -0.321 61.771 62.100 -0.013 0.000 0.982 191 T CB 0.987 69.870 68.868 0.026 0.000 1.018 191 T HN 0.829 nan 8.240 nan 0.000 0.451 192 H N 3.449 122.526 119.070 0.012 0.000 2.934 192 H HA 0.150 4.699 4.556 -0.012 0.000 0.273 192 H C 0.841 176.173 175.328 0.007 0.000 1.121 192 H CA -0.211 55.829 56.048 -0.013 0.000 1.451 192 H CB 1.105 30.859 29.762 -0.014 0.000 1.469 192 H HN 0.655 nan 8.280 nan 0.000 0.476 193 E N 3.386 123.614 120.200 0.047 0.000 2.047 193 E HA -0.070 4.273 4.350 -0.012 0.000 0.191 193 E C 0.321 177.072 176.600 0.251 0.000 0.987 193 E CA 1.081 57.541 56.400 0.099 0.000 0.799 193 E CB 0.257 29.976 29.700 0.031 0.000 0.752 193 E HN 0.510 nan 8.360 nan 0.000 0.449 194 F N -1.371 118.662 119.950 0.138 0.000 2.693 194 F HA 0.508 5.028 4.527 -0.011 0.000 0.309 194 F C -0.568 175.272 175.800 0.067 0.000 1.129 194 F CA -1.566 56.495 58.000 0.102 0.000 0.948 194 F CB 0.540 39.646 39.000 0.177 0.000 1.315 194 F HN -0.395 nan 8.300 nan 0.000 0.447 195 N N 1.377 120.209 118.700 0.220 0.000 2.483 195 N HA 0.358 5.091 4.740 -0.012 0.000 0.269 195 N C 1.080 176.681 175.510 0.151 0.000 1.209 195 N CA -0.585 52.520 53.050 0.092 0.000 0.969 195 N CB 1.343 39.831 38.487 0.002 0.000 1.173 195 N HN 0.861 nan 8.380 nan 0.000 0.475 196 L N 0.665 121.926 121.223 0.064 0.000 2.089 196 L HA -0.244 4.089 4.340 -0.012 0.000 0.213 196 L C 1.414 178.343 176.870 0.097 0.000 1.079 196 L CA 1.324 56.214 54.840 0.083 0.000 0.758 196 L CB -0.277 41.800 42.059 0.031 0.000 0.891 196 L HN 0.631 nan 8.230 nan 0.000 0.433 197 N N -0.994 117.733 118.700 0.045 0.000 2.203 197 N HA -0.077 4.656 4.740 -0.012 0.000 0.207 197 N C 1.324 176.804 175.510 -0.051 0.000 1.130 197 N CA 0.094 53.154 53.050 0.016 0.000 0.861 197 N CB 0.158 38.650 38.487 0.008 0.000 1.005 197 N HN 0.050 nan 8.380 nan 0.000 0.507 198 K N 0.441 120.773 120.400 -0.113 0.000 2.057 198 K HA -0.039 4.274 4.320 -0.012 0.000 0.207 198 K C -0.473 175.792 176.600 -0.558 0.000 1.049 198 K CA 1.252 57.299 56.287 -0.400 0.000 0.931 198 K CB -0.176 31.983 32.500 -0.568 0.000 0.714 198 K HN 0.327 nan 8.250 nan 0.000 0.440 199 Y N -0.969 119.315 120.300 -0.025 0.000 2.446 199 Y HA 0.329 4.871 4.550 -0.012 0.000 0.345 199 Y C 0.636 176.521 175.900 -0.024 0.000 0.984 199 Y CA -0.936 57.124 58.100 -0.067 0.000 1.058 199 Y CB 2.591 40.950 38.460 -0.169 0.000 1.220 199 Y HN -0.189 nan 8.280 nan 0.000 0.455 200 S N 0.510 116.295 115.700 0.141 0.000 2.629 200 S HA 0.124 4.586 4.470 -0.012 0.000 0.236 200 S C -0.194 174.439 174.600 0.054 0.000 1.010 200 S CA -0.154 58.092 58.200 0.076 0.000 0.981 200 S CB 0.153 63.382 63.200 0.048 0.000 0.919 200 S HN 0.623 nan 8.310 nan 0.000 0.514 201 S N -0.655 115.074 115.700 0.048 0.000 2.579 201 S HA 0.424 4.887 4.470 -0.012 0.000 0.272 201 S C 0.653 175.238 174.600 -0.025 0.000 1.141 201 S CA -0.492 57.711 58.200 0.005 0.000 0.843 201 S CB 1.191 64.385 63.200 -0.012 0.000 1.122 201 S HN -0.069 nan 8.310 nan 0.000 0.468 202 T N 1.900 116.432 114.554 -0.036 0.000 2.746 202 T HA -0.076 4.267 4.350 -0.012 0.000 0.267 202 T C 1.350 175.991 174.700 -0.098 0.000 1.039 202 T CA 2.241 64.307 62.100 -0.056 0.000 1.142 202 T CB -0.595 68.241 68.868 -0.053 0.000 0.866 202 T HN 0.786 nan 8.240 nan 0.000 0.444 203 E N 1.227 121.371 120.200 -0.093 0.000 2.085 203 E HA -0.136 4.207 4.350 -0.012 0.000 0.194 203 E C 2.223 178.717 176.600 -0.178 0.000 0.994 203 E CA 1.135 57.468 56.400 -0.112 0.000 0.801 203 E CB -0.200 29.451 29.700 -0.082 0.000 0.743 203 E HN 0.568 nan 8.360 nan 0.000 0.453 204 E N -0.086 119.988 120.200 -0.210 0.000 2.077 204 E HA -0.157 4.186 4.350 -0.012 0.000 0.193 204 E C 2.022 178.181 176.600 -0.734 0.000 0.989 204 E CA 1.131 57.289 56.400 -0.403 0.000 0.800 204 E CB 0.039 29.565 29.700 -0.290 0.000 0.746 204 E HN 0.062 nan 8.360 nan 0.000 0.452 205 V N 1.140 120.732 119.914 -0.536 0.000 2.427 205 V HA -0.230 3.882 4.120 -0.012 0.000 0.248 205 V C 2.170 178.065 176.094 -0.331 0.000 1.051 205 V CA 1.302 63.289 62.300 -0.522 0.000 1.048 205 V CB -0.306 31.423 31.823 -0.157 0.000 0.666 205 V HN 0.279 nan 8.190 nan 0.000 0.456 206 L N -0.792 120.295 121.223 -0.226 0.000 2.056 206 L HA -0.116 4.217 4.340 -0.012 0.000 0.207 206 L C 2.451 179.231 176.870 -0.151 0.000 1.078 206 L CA 0.971 55.724 54.840 -0.144 0.000 0.749 206 L CB -0.638 41.352 42.059 -0.115 0.000 0.901 206 L HN 0.182 nan 8.230 nan 0.000 0.433 207 V N 0.204 119.994 119.914 -0.208 0.000 2.343 207 V HA -0.278 3.835 4.120 -0.012 0.000 0.247 207 V C 2.764 178.751 176.094 -0.178 0.000 1.051 207 V CA 1.841 64.036 62.300 -0.174 0.000 1.036 207 V CB -0.844 30.869 31.823 -0.185 0.000 0.654 207 V HN 0.474 nan 8.190 nan 0.000 0.451 208 A N -0.142 122.475 122.820 -0.339 0.000 1.933 208 A HA -0.081 4.231 4.320 -0.012 0.000 0.218 208 A C 2.398 179.991 177.584 0.014 0.000 1.175 208 A CA 1.996 53.876 52.037 -0.261 0.000 0.628 208 A CB -0.668 17.889 19.000 -0.739 0.000 0.814 208 A HN 0.561 nan 8.150 nan 0.000 0.444 209 A N -0.079 122.754 122.820 0.022 0.000 1.873 209 A HA -0.127 4.186 4.320 -0.012 0.000 0.215 209 A C 2.068 179.710 177.584 0.096 0.000 1.186 209 A CA 1.692 53.817 52.037 0.147 0.000 0.616 209 A CB -0.422 18.629 19.000 0.086 0.000 0.823 209 A HN 0.512 nan 8.150 nan 0.000 0.442 210 K N -0.217 120.202 120.400 0.031 0.000 2.209 210 K HA -0.101 4.212 4.320 -0.012 0.000 0.204 210 K C 1.445 178.092 176.600 0.078 0.000 1.048 210 K CA 1.417 57.723 56.287 0.032 0.000 0.940 210 K CB -0.087 32.410 32.500 -0.004 0.000 0.729 210 K HN 0.407 nan 8.250 nan 0.000 0.451 211 K N 0.445 120.898 120.400 0.087 0.000 2.404 211 K HA 0.152 4.464 4.320 -0.012 0.000 0.194 211 K C 0.119 176.816 176.600 0.162 0.000 1.023 211 K CA -0.063 56.288 56.287 0.105 0.000 1.094 211 K CB 0.320 32.863 32.500 0.072 0.000 0.841 211 K HN 0.071 nan 8.250 nan 0.000 0.523 212 I N 2.842 123.546 120.570 0.223 0.000 2.587 212 I HA -0.060 4.103 4.170 -0.012 0.000 0.284 212 I C 0.346 176.676 176.117 0.356 0.000 1.134 212 I CA -0.291 61.180 61.300 0.285 0.000 1.410 212 I CB 0.444 38.646 38.000 0.337 0.000 1.392 212 I HN -0.147 nan 8.210 nan 0.000 0.545 213 V N 4.586 124.596 119.914 0.160 0.000 2.612 213 V HA 0.364 4.477 4.120 -0.012 0.000 0.301 213 V C -0.061 175.810 176.094 -0.372 0.000 1.046 213 V CA -0.814 61.464 62.300 -0.037 0.000 0.946 213 V CB 1.642 33.435 31.823 -0.049 0.000 1.003 213 V HN 0.856 nan 8.190 nan 0.000 0.459 214 Q N 2.928 122.154 119.800 -0.956 0.000 2.286 214 Q HA 0.298 4.631 4.340 -0.012 0.000 0.267 214 Q C 0.670 176.316 176.000 -0.590 0.000 1.028 214 Q CA 0.041 55.043 55.803 -1.336 0.000 0.901 214 Q CB 0.831 28.665 28.738 -1.508 0.000 1.183 214 Q HN 0.831 nan 8.270 nan 0.000 0.392 215 R N 2.887 123.122 120.500 -0.442 0.000 2.280 215 R HA 0.193 4.526 4.340 -0.012 0.000 0.195 215 R C 0.784 176.971 176.300 -0.187 0.000 0.935 215 R CA 0.427 56.388 56.100 -0.231 0.000 1.033 215 R CB 0.392 30.605 30.300 -0.145 0.000 0.964 215 R HN 1.006 nan 8.270 nan 0.000 0.489 216 G N 0.132 108.794 108.800 -0.229 0.000 2.693 216 G HA2 0.070 4.023 3.960 -0.012 0.000 0.226 216 G HA3 0.070 4.023 3.960 -0.012 0.000 0.226 216 G C -0.139 174.701 174.900 -0.099 0.000 1.354 216 G CA -0.704 44.307 45.100 -0.149 0.000 0.873 216 G HN 0.646 nan 8.290 nan 0.000 0.562 217 G N -2.032 106.730 108.800 -0.063 0.000 2.397 217 G HA2 0.486 4.438 3.960 -0.012 0.000 0.453 217 G HA3 0.486 4.438 3.960 -0.012 0.000 0.453 217 G C 0.157 175.043 174.900 -0.024 0.000 1.579 217 G CA 0.529 45.609 45.100 -0.033 0.000 0.906 217 G HN 0.982 nan 8.290 nan 0.000 0.675 218 R N -0.301 120.191 120.500 -0.015 0.000 2.127 218 R HA 0.103 4.436 4.340 -0.012 0.000 0.217 218 R C 1.095 177.389 176.300 -0.009 0.000 1.074 218 R CA 0.870 56.959 56.100 -0.019 0.000 0.991 218 R CB 0.159 30.444 30.300 -0.024 0.000 0.895 218 R HN 0.483 nan 8.270 nan 0.000 0.450 219 Q N -0.218 119.590 119.800 0.014 0.000 2.495 219 Q HA 0.313 4.646 4.340 -0.012 0.000 0.283 219 Q C -1.346 174.708 176.000 0.091 0.000 1.097 219 Q CA -0.365 55.463 55.803 0.042 0.000 0.836 219 Q CB 2.336 31.102 28.738 0.046 0.000 1.426 219 Q HN -0.133 nan 8.270 nan 0.000 0.459 220 T N 2.362 117.001 114.554 0.143 0.000 2.864 220 T HA 0.402 4.744 4.350 -0.012 0.000 0.310 220 T C -0.464 174.406 174.700 0.282 0.000 1.040 220 T CA -0.475 61.761 62.100 0.226 0.000 0.977 220 T CB 0.288 69.270 68.868 0.190 0.000 0.976 220 T HN 0.398 nan 8.240 nan 0.000 0.459 221 M N 3.135 122.944 119.600 0.348 0.000 3.371 221 M HA 0.198 4.671 4.480 -0.012 0.000 0.212 221 M C 1.332 177.574 176.300 -0.097 0.000 1.200 221 M CA -0.258 55.137 55.300 0.157 0.000 1.211 221 M CB -0.446 32.233 32.600 0.131 0.000 1.210 221 M HN 0.475 nan 8.290 nan 0.000 0.601 222 T N 0.804 115.302 114.554 -0.094 0.000 2.788 222 T HA -0.094 4.249 4.350 -0.012 0.000 0.268 222 T C 1.942 176.431 174.700 -0.352 0.000 1.044 222 T CA 1.802 63.645 62.100 -0.429 0.000 1.139 222 T CB 0.249 69.110 68.868 -0.013 0.000 0.867 222 T HN 0.645 nan 8.240 nan 0.000 0.454 223 A N 1.286 124.002 122.820 -0.173 0.000 1.902 223 A HA -0.013 4.300 4.320 -0.012 0.000 0.217 223 A C 2.230 179.714 177.584 -0.166 0.000 1.181 223 A CA 1.260 53.211 52.037 -0.143 0.000 0.623 223 A CB -0.789 18.144 19.000 -0.112 0.000 0.818 223 A HN 0.413 nan 8.150 nan 0.000 0.443 224 L N 0.045 121.165 121.223 -0.171 0.000 2.046 224 L HA -0.014 4.319 4.340 -0.012 0.000 0.208 224 L C 2.392 179.149 176.870 -0.187 0.000 1.077 224 L CA 2.326 57.082 54.840 -0.139 0.000 0.747 224 L CB -1.024 40.986 42.059 -0.081 0.000 0.896 224 L HN 0.300 nan 8.230 nan 0.000 0.432 225 G N -1.885 106.688 108.800 -0.379 0.000 2.433 225 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.216 225 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.216 225 G C 1.444 176.195 174.900 -0.247 0.000 1.186 225 G CA 1.160 46.012 45.100 -0.414 0.000 0.779 225 G HN 0.415 nan 8.290 nan 0.000 0.543 226 T N 0.483 114.883 114.554 -0.257 0.000 2.720 226 T HA -0.126 4.216 4.350 -0.012 0.000 0.268 226 T C 2.024 176.696 174.700 -0.047 0.000 1.037 226 T CA 1.712 63.749 62.100 -0.105 0.000 1.144 226 T CB -0.297 68.516 68.868 -0.092 0.000 0.864 226 T HN 0.334 nan 8.240 nan 0.000 0.444 227 D N 0.388 120.747 120.400 -0.069 0.000 2.144 227 D HA -0.064 4.569 4.640 -0.012 0.000 0.200 227 D C 2.200 178.497 176.300 -0.005 0.000 0.978 227 D CA 1.070 55.051 54.000 -0.031 0.000 0.833 227 D CB -0.231 40.540 40.800 -0.048 0.000 0.961 227 D HN 0.248 nan 8.370 nan 0.000 0.470 228 T N -0.416 114.119 114.554 -0.030 0.000 2.788 228 T HA -0.091 4.252 4.350 -0.012 0.000 0.268 228 T C 1.899 176.608 174.700 0.015 0.000 1.044 228 T CA 1.292 63.385 62.100 -0.011 0.000 1.139 228 T CB -0.398 68.427 68.868 -0.071 0.000 0.867 228 T HN 0.245 nan 8.240 nan 0.000 0.454 229 A N 1.768 124.586 122.820 -0.003 0.000 1.902 229 A HA -0.111 4.202 4.320 -0.012 0.000 0.217 229 A C 2.296 179.988 177.584 0.181 0.000 1.181 229 A CA 1.746 53.799 52.037 0.027 0.000 0.623 229 A CB -0.571 18.453 19.000 0.039 0.000 0.818 229 A HN 0.431 nan 8.150 nan 0.000 0.443 230 R N 0.524 121.141 120.500 0.196 0.000 2.070 230 R HA -0.170 4.163 4.340 -0.012 0.000 0.233 230 R C 2.049 178.467 176.300 0.196 0.000 1.137 230 R CA 2.034 58.277 56.100 0.237 0.000 0.945 230 R CB -0.254 30.109 30.300 0.106 0.000 0.845 230 R HN 0.639 nan 8.270 nan 0.000 0.430 231 K N -1.193 119.279 120.400 0.121 0.000 2.361 231 K HA 0.086 4.399 4.320 -0.012 0.000 0.194 231 K C 1.092 177.751 176.600 0.098 0.000 1.032 231 K CA 0.560 56.904 56.287 0.094 0.000 1.048 231 K CB 0.542 33.075 32.500 0.056 0.000 0.842 231 K HN 0.248 nan 8.250 nan 0.000 0.526 232 E N 0.786 121.061 120.200 0.125 0.000 2.279 232 E HA 0.144 4.487 4.350 -0.012 0.000 0.199 232 E C 2.017 178.688 176.600 0.117 0.000 0.893 232 E CA 0.455 56.931 56.400 0.128 0.000 0.978 232 E CB 0.095 29.934 29.700 0.232 0.000 0.964 232 E HN 0.289 nan 8.360 nan 0.000 0.486 233 A N 1.173 124.092 122.820 0.163 0.000 1.902 233 A HA -0.076 4.237 4.320 -0.012 0.000 0.217 233 A C 1.274 178.783 177.584 -0.125 0.000 1.181 233 A CA 0.985 53.027 52.037 0.008 0.000 0.623 233 A CB -0.621 18.301 19.000 -0.129 0.000 0.818 233 A HN 0.179 nan 8.150 nan 0.000 0.443 234 F N 1.576 121.565 119.950 0.065 0.000 2.913 234 F HA 0.172 4.693 4.527 -0.010 0.000 0.306 234 F C 0.923 176.741 175.800 0.031 0.000 1.205 234 F CA 0.128 58.154 58.000 0.043 0.000 1.359 234 F CB 0.003 39.024 39.000 0.036 0.000 1.260 234 F HN 0.156 nan 8.300 nan 0.000 0.545 235 T N -4.703 109.938 114.554 0.145 0.000 2.912 235 T HA 0.280 4.623 4.350 -0.012 0.000 0.288 235 T C 0.966 175.705 174.700 0.065 0.000 1.030 235 T CA -0.775 61.380 62.100 0.092 0.000 1.020 235 T CB 1.890 70.788 68.868 0.050 0.000 1.056 235 T HN 0.250 nan 8.240 nan 0.000 0.480 236 E N 0.764 120.996 120.200 0.053 0.000 2.160 236 E HA -0.132 4.211 4.350 -0.012 0.000 0.195 236 E C 2.322 178.932 176.600 0.017 0.000 0.991 236 E CA 1.131 57.554 56.400 0.038 0.000 0.810 236 E CB -0.318 29.401 29.700 0.032 0.000 0.742 236 E HN 0.815 nan 8.360 nan 0.000 0.466 237 A N 1.140 123.964 122.820 0.006 0.000 1.978 237 A HA -0.171 4.142 4.320 -0.012 0.000 0.220 237 A C 1.872 179.437 177.584 -0.033 0.000 1.170 237 A CA 1.217 53.245 52.037 -0.015 0.000 0.636 237 A CB -0.197 18.790 19.000 -0.021 0.000 0.810 237 A HN 0.078 nan 8.150 nan 0.000 0.448 238 R N -1.830 118.649 120.500 -0.035 0.000 2.427 238 R HA 0.283 4.616 4.340 -0.012 0.000 0.262 238 R C 0.982 177.270 176.300 -0.020 0.000 0.943 238 R CA 0.514 56.581 56.100 -0.054 0.000 1.081 238 R CB 0.210 30.450 30.300 -0.101 0.000 1.166 238 R HN 0.662 nan 8.270 nan 0.000 0.534 239 G N 0.355 109.157 108.800 0.004 0.000 2.184 239 G HA2 -0.257 3.695 3.960 -0.012 0.000 0.206 239 G HA3 -0.257 3.695 3.960 -0.012 0.000 0.206 239 G C 0.233 175.165 174.900 0.053 0.000 0.995 239 G CA -0.172 44.942 45.100 0.023 0.000 0.651 239 G HN 0.440 nan 8.290 nan 0.000 0.511 240 A N 0.525 123.389 122.820 0.074 0.000 2.511 240 A HA 0.637 4.949 4.320 -0.012 0.000 0.242 240 A C 0.760 178.405 177.584 0.101 0.000 1.069 240 A CA 0.397 52.513 52.037 0.132 0.000 0.763 240 A CB 0.156 19.278 19.000 0.205 0.000 1.001 240 A HN 0.521 nan 8.150 nan 0.000 0.498 241 R N 1.933 122.495 120.500 0.104 0.000 2.312 241 R HA 0.286 4.619 4.340 -0.012 0.000 0.311 241 R C -0.242 176.097 176.300 0.064 0.000 1.004 241 R CA -0.550 55.594 56.100 0.074 0.000 0.902 241 R CB 1.171 31.515 30.300 0.072 0.000 1.073 241 R HN 0.760 nan 8.270 nan 0.000 0.457 242 R N 1.046 121.575 120.500 0.047 0.000 2.537 242 R HA -0.031 4.302 4.340 -0.012 0.000 0.281 242 R C 1.008 177.327 176.300 0.032 0.000 0.988 242 R CA 1.263 57.385 56.100 0.035 0.000 1.077 242 R CB 0.152 30.469 30.300 0.027 0.000 0.932 242 R HN 1.033 nan 8.270 nan 0.000 0.409 243 G N 1.437 110.251 108.800 0.024 0.000 2.189 243 G HA2 -0.280 3.672 3.960 -0.012 0.000 0.267 243 G HA3 -0.280 3.672 3.960 -0.012 0.000 0.267 243 G C 0.185 175.100 174.900 0.024 0.000 0.975 243 G CA 0.209 45.321 45.100 0.019 0.000 0.644 243 G HN 0.439 nan 8.290 nan 0.000 0.537 244 V N 0.871 120.806 119.914 0.035 0.000 2.567 244 V HA 0.437 4.549 4.120 -0.012 0.000 0.289 244 V C 1.022 177.135 176.094 0.032 0.000 1.049 244 V CA -0.561 61.767 62.300 0.047 0.000 0.969 244 V CB 1.766 33.633 31.823 0.073 0.000 0.995 244 V HN 0.420 nan 8.190 nan 0.000 0.471 245 K N 3.586 124.006 120.400 0.032 0.000 2.382 245 K HA 0.192 4.504 4.320 -0.012 0.000 0.275 245 K C -0.343 176.257 176.600 0.001 0.000 1.009 245 K CA -0.055 56.235 56.287 0.006 0.000 0.970 245 K CB 0.385 32.898 32.500 0.023 0.000 0.934 245 K HN 0.570 nan 8.250 nan 0.000 0.479 246 K N 2.957 123.296 120.400 -0.101 0.000 2.265 246 K HA 0.337 4.650 4.320 -0.012 0.000 0.267 246 K C -1.306 175.220 176.600 -0.122 0.000 0.994 246 K CA -0.839 55.300 56.287 -0.246 0.000 0.860 246 K CB 1.988 34.021 32.500 -0.779 0.000 1.099 246 K HN 0.240 nan 8.250 nan 0.000 0.448 247 V N 4.286 124.269 119.914 0.116 0.000 2.531 247 V HA 0.401 4.514 4.120 -0.012 0.000 0.301 247 V C -0.481 175.824 176.094 0.352 0.000 1.034 247 V CA -0.799 61.621 62.300 0.200 0.000 0.865 247 V CB 1.792 33.725 31.823 0.183 0.000 0.995 247 V HN 0.791 nan 8.190 nan 0.000 0.424 248 M N 4.436 124.222 119.600 0.310 0.000 2.336 248 M HA 0.648 5.121 4.480 -0.012 0.000 0.342 248 M C -1.414 175.068 176.300 0.304 0.000 1.128 248 M CA -0.659 54.832 55.300 0.317 0.000 1.016 248 M CB 1.933 34.696 32.600 0.272 0.000 1.665 248 M HN 0.463 nan 8.290 nan 0.000 0.445 249 V N 6.160 126.221 119.914 0.245 0.000 2.376 249 V HA 0.432 4.544 4.120 -0.012 0.000 0.287 249 V C -0.494 175.726 176.094 0.209 0.000 1.015 249 V CA -0.552 61.896 62.300 0.247 0.000 0.834 249 V CB 1.285 33.209 31.823 0.168 0.000 1.001 249 V HN 0.706 nan 8.190 nan 0.000 0.428 250 I N 5.323 126.025 120.570 0.220 0.000 2.321 250 I HA 0.497 4.660 4.170 -0.012 0.000 0.291 250 I C -0.433 175.797 176.117 0.189 0.000 0.998 250 I CA -0.548 60.875 61.300 0.205 0.000 1.227 250 I CB 1.781 39.894 38.000 0.188 0.000 1.368 250 I HN 0.279 nan 8.210 nan 0.000 0.466 251 V N 4.928 124.948 119.914 0.176 0.000 2.444 251 V HA 0.634 4.747 4.120 -0.012 0.000 0.294 251 V C -0.140 176.030 176.094 0.126 0.000 1.022 251 V CA -0.347 62.001 62.300 0.080 0.000 0.850 251 V CB 1.681 33.478 31.823 -0.043 0.000 0.992 251 V HN 0.809 nan 8.190 nan 0.000 0.426 252 T N 1.827 116.469 114.554 0.147 0.000 2.889 252 T HA 0.421 4.763 4.350 -0.012 0.000 0.315 252 T C -0.831 174.018 174.700 0.248 0.000 1.291 252 T CA -0.283 61.938 62.100 0.202 0.000 1.028 252 T CB 1.967 71.035 68.868 0.333 0.000 1.235 252 T HN 0.869 nan 8.240 nan 0.000 0.491 253 D N 1.011 121.510 120.400 0.164 0.000 2.535 253 D HA 0.359 4.992 4.640 -0.012 0.000 0.229 253 D C 0.423 176.488 176.300 -0.391 0.000 1.238 253 D CA -0.225 53.837 54.000 0.105 0.000 0.824 253 D CB 0.290 41.136 40.800 0.077 0.000 1.045 253 D HN 0.775 nan 8.370 nan 0.000 0.500 254 G N -0.372 108.132 108.800 -0.492 0.000 2.698 254 G HA2 0.390 4.343 3.960 -0.012 0.000 0.293 254 G HA3 0.390 4.343 3.960 -0.012 0.000 0.293 254 G C -1.224 173.464 174.900 -0.353 0.000 1.437 254 G CA -0.834 43.850 45.100 -0.694 0.000 0.852 254 G HN 0.016 nan 8.290 nan 0.000 0.499 255 E N 0.327 120.404 120.200 -0.206 0.000 2.383 255 E HA 0.370 4.713 4.350 -0.012 0.000 0.264 255 E C 0.722 177.403 176.600 0.135 0.000 1.050 255 E CA -0.041 56.423 56.400 0.107 0.000 0.896 255 E CB 0.926 30.727 29.700 0.169 0.000 0.982 255 E HN 0.545 nan 8.360 nan 0.000 0.424 256 S N 1.004 116.804 115.700 0.167 0.000 2.601 256 S HA 0.059 4.521 4.470 -0.012 0.000 0.271 256 S C 0.809 175.533 174.600 0.207 0.000 1.305 256 S CA -0.575 57.730 58.200 0.174 0.000 1.022 256 S CB 1.244 64.527 63.200 0.138 0.000 0.940 256 S HN 0.711 nan 8.310 nan 0.000 0.525 257 H N 1.220 120.344 119.070 0.090 0.000 2.333 257 H HA -0.075 4.474 4.556 -0.012 0.000 0.302 257 H C 0.106 175.501 175.328 0.112 0.000 1.075 257 H CA 1.245 57.346 56.048 0.088 0.000 1.348 257 H CB -0.191 29.616 29.762 0.076 0.000 1.393 257 H HN 0.847 nan 8.280 nan 0.000 0.509 258 D N 0.556 120.995 120.400 0.065 0.000 2.767 258 D HA -0.087 4.546 4.640 -0.012 0.000 0.231 258 D C 0.818 177.129 176.300 0.017 0.000 1.105 258 D CA -0.141 53.831 54.000 -0.047 0.000 1.024 258 D CB -0.690 40.026 40.800 -0.139 0.000 1.123 258 D HN 0.321 nan 8.370 nan 0.000 0.470 259 N N 1.238 120.010 118.700 0.120 0.000 2.244 259 N HA -0.232 4.501 4.740 -0.012 0.000 0.183 259 N C 1.612 177.177 175.510 0.091 0.000 1.016 259 N CA 0.788 53.900 53.050 0.104 0.000 0.866 259 N CB -0.162 38.398 38.487 0.121 0.000 0.980 259 N HN 0.675 nan 8.380 nan 0.000 0.430 260 H N 1.579 120.649 119.070 -0.001 0.000 2.254 260 H HA -0.095 4.453 4.556 -0.013 0.000 0.294 260 H C 1.266 176.582 175.328 -0.020 0.000 1.071 260 H CA 1.511 57.552 56.048 -0.013 0.000 1.228 260 H CB -0.523 29.227 29.762 -0.021 0.000 1.358 260 H HN 0.158 nan 8.280 nan 0.000 0.495 261 R N 0.668 121.010 120.500 -0.263 0.000 2.328 261 R HA 0.036 4.369 4.340 -0.012 0.000 0.207 261 R C 2.771 179.011 176.300 -0.101 0.000 1.056 261 R CA 0.466 56.439 56.100 -0.211 0.000 1.016 261 R CB -0.085 30.043 30.300 -0.286 0.000 0.872 261 R HN 0.395 nan 8.270 nan 0.000 0.471 262 L N 1.272 122.459 121.223 -0.059 0.000 1.994 262 L HA -0.237 4.096 4.340 -0.012 0.000 0.208 262 L C 2.655 179.507 176.870 -0.030 0.000 1.071 262 L CA 1.629 56.447 54.840 -0.037 0.000 0.745 262 L CB -0.399 41.655 42.059 -0.008 0.000 0.892 262 L HN 0.195 nan 8.230 nan 0.000 0.431 263 K N 0.421 120.810 120.400 -0.018 0.000 2.089 263 K HA -0.309 4.003 4.320 -0.012 0.000 0.210 263 K C 2.183 178.767 176.600 -0.026 0.000 1.048 263 K CA 2.212 58.489 56.287 -0.018 0.000 0.926 263 K CB -0.013 32.483 32.500 -0.006 0.000 0.714 263 K HN -0.009 nan 8.250 nan 0.000 0.448 264 K N 0.412 120.794 120.400 -0.030 0.000 2.062 264 K HA -0.043 4.269 4.320 -0.012 0.000 0.205 264 K C 1.776 178.353 176.600 -0.037 0.000 1.051 264 K CA 1.357 57.624 56.287 -0.033 0.000 0.941 264 K CB -0.250 32.229 32.500 -0.035 0.000 0.719 264 K HN 0.051 nan 8.250 nan 0.000 0.440 265 V N 1.363 121.251 119.914 -0.045 0.000 2.295 265 V HA -0.225 3.888 4.120 -0.012 0.000 0.246 265 V C 2.257 178.330 176.094 -0.036 0.000 1.049 265 V CA 1.584 63.858 62.300 -0.042 0.000 1.024 265 V CB -0.458 31.332 31.823 -0.054 0.000 0.648 265 V HN 0.291 nan 8.190 nan 0.000 0.447 266 I N 0.048 120.596 120.570 -0.037 0.000 2.286 266 I HA -0.231 3.932 4.170 -0.012 0.000 0.248 266 I C 2.508 178.598 176.117 -0.044 0.000 1.115 266 I CA 1.636 62.912 61.300 -0.040 0.000 1.392 266 I CB -1.246 36.730 38.000 -0.040 0.000 1.065 266 I HN 0.407 nan 8.210 nan 0.000 0.418 267 Q N 1.452 121.228 119.800 -0.040 0.000 2.084 267 Q HA -0.200 4.133 4.340 -0.012 0.000 0.202 267 Q C 1.689 177.666 176.000 -0.039 0.000 0.978 267 Q CA 1.784 57.564 55.803 -0.039 0.000 0.844 267 Q CB -0.167 28.551 28.738 -0.032 0.000 0.898 267 Q HN 0.396 nan 8.270 nan 0.000 0.426 268 D N -0.896 119.484 120.400 -0.034 0.000 2.144 268 D HA -0.139 4.494 4.640 -0.012 0.000 0.199 268 D C 1.834 178.111 176.300 -0.039 0.000 0.984 268 D CA 1.205 55.186 54.000 -0.031 0.000 0.834 268 D CB -0.470 40.316 40.800 -0.023 0.000 0.955 268 D HN 0.328 nan 8.370 nan 0.000 0.465 269 C N 1.075 120.350 119.300 -0.042 0.000 2.432 269 C HA -0.062 4.391 4.460 -0.012 0.000 0.277 269 C C 2.543 177.488 174.990 -0.076 0.000 1.249 269 C CA 0.258 59.242 59.018 -0.057 0.000 1.725 269 C CB -0.519 27.193 27.740 -0.047 0.000 2.028 269 C HN 0.351 nan 8.230 nan 0.000 0.477 270 E N 1.220 121.377 120.200 -0.072 0.000 2.070 270 E HA -0.203 4.140 4.350 -0.012 0.000 0.197 270 E C 1.608 178.168 176.600 -0.067 0.000 1.004 270 E CA 1.549 57.903 56.400 -0.076 0.000 0.805 270 E CB -0.591 29.068 29.700 -0.068 0.000 0.744 270 E HN 0.611 nan 8.360 nan 0.000 0.451 271 D N 0.664 121.031 120.400 -0.055 0.000 2.149 271 D HA -0.135 4.498 4.640 -0.012 0.000 0.198 271 D C 1.038 177.306 176.300 -0.052 0.000 0.990 271 D CA 0.952 54.924 54.000 -0.047 0.000 0.839 271 D CB -0.164 40.614 40.800 -0.037 0.000 0.948 271 D HN 0.324 nan 8.370 nan 0.000 0.460 272 E N 0.520 120.682 120.200 -0.064 0.000 2.419 272 E HA 0.062 4.405 4.350 -0.012 0.000 0.190 272 E C -0.521 176.016 176.600 -0.106 0.000 1.040 272 E CA -0.311 56.043 56.400 -0.077 0.000 0.900 272 E CB -0.101 29.553 29.700 -0.077 0.000 1.054 272 E HN 0.153 nan 8.360 nan 0.000 0.462 273 N N 1.409 120.051 118.700 -0.096 0.000 2.637 273 N HA -0.209 4.524 4.740 -0.012 0.000 0.287 273 N C -0.951 174.465 175.510 -0.156 0.000 1.130 273 N CA 0.990 53.975 53.050 -0.107 0.000 0.764 273 N CB -0.647 37.789 38.487 -0.085 0.000 0.935 273 N HN 0.302 nan 8.380 nan 0.000 0.558 274 I N 1.257 121.728 120.570 -0.166 0.000 2.411 274 I HA 0.116 4.278 4.170 -0.012 0.000 0.284 274 I C 0.655 176.689 176.117 -0.139 0.000 1.012 274 I CA -0.460 60.716 61.300 -0.207 0.000 1.119 274 I CB 1.798 39.654 38.000 -0.240 0.000 1.261 274 I HN 0.174 nan 8.210 nan 0.000 0.448 275 Q N 6.698 126.433 119.800 -0.109 0.000 2.313 275 Q HA 0.295 4.628 4.340 -0.012 0.000 0.266 275 Q C -0.736 175.226 176.000 -0.063 0.000 0.989 275 Q CA -0.065 55.666 55.803 -0.119 0.000 0.890 275 Q CB 0.769 29.488 28.738 -0.031 0.000 1.200 275 Q HN 0.539 nan 8.270 nan 0.000 0.396 276 R N 3.644 124.041 120.500 -0.172 0.000 2.393 276 R HA 0.364 4.697 4.340 -0.012 0.000 0.315 276 R C -1.247 175.003 176.300 -0.084 0.000 0.952 276 R CA -0.457 55.623 56.100 -0.032 0.000 0.842 276 R CB 1.161 31.445 30.300 -0.027 0.000 1.163 276 R HN 0.432 nan 8.270 nan 0.000 0.450 277 F N 1.278 121.352 119.950 0.207 0.000 2.404 277 F HA 0.363 4.885 4.527 -0.007 0.000 0.339 277 F C 0.789 176.733 175.800 0.240 0.000 1.105 277 F CA -0.391 57.777 58.000 0.280 0.000 1.087 277 F CB 1.876 41.035 39.000 0.265 0.000 1.143 277 F HN 0.416 nan 8.300 nan 0.000 0.491 278 S N 3.367 119.333 115.700 0.443 0.000 2.526 278 S HA 0.871 5.334 4.470 -0.012 0.000 0.293 278 S C -1.038 173.761 174.600 0.332 0.000 1.092 278 S CA -0.734 57.679 58.200 0.355 0.000 0.980 278 S CB 1.557 64.949 63.200 0.321 0.000 1.048 278 S HN 0.505 nan 8.310 nan 0.000 0.483 279 I N 1.952 122.635 120.570 0.189 0.000 2.468 279 I HA 0.551 4.714 4.170 -0.012 0.000 0.285 279 I C -0.178 175.953 176.117 0.022 0.000 1.039 279 I CA -0.810 60.504 61.300 0.023 0.000 1.074 279 I CB 1.838 39.783 38.000 -0.091 0.000 1.228 279 I HN 0.904 nan 8.210 nan 0.000 0.436 280 A N 7.827 130.619 122.820 -0.047 0.000 2.260 280 A HA 0.747 5.060 4.320 -0.012 0.000 0.308 280 A C -0.399 177.158 177.584 -0.044 0.000 1.254 280 A CA -0.326 51.668 52.037 -0.071 0.000 0.874 280 A CB 0.199 19.020 19.000 -0.299 0.000 1.153 280 A HN 0.693 nan 8.150 nan 0.000 0.527 281 I N 3.403 124.043 120.570 0.116 0.000 2.312 281 I HA 0.129 4.292 4.170 -0.012 0.000 0.290 281 I C 0.151 176.406 176.117 0.231 0.000 1.008 281 I CA -0.339 61.017 61.300 0.094 0.000 1.226 281 I CB 1.540 39.566 38.000 0.043 0.000 1.371 281 I HN 0.557 nan 8.210 nan 0.000 0.468 282 L N 5.872 127.199 121.223 0.173 0.000 2.592 282 L HA 0.197 4.530 4.340 -0.012 0.000 0.227 282 L C 2.126 179.115 176.870 0.199 0.000 1.127 282 L CA 0.678 55.661 54.840 0.238 0.000 0.884 282 L CB -0.492 41.666 42.059 0.164 0.000 1.065 282 L HN 0.756 nan 8.230 nan 0.000 0.457 283 G N -1.014 107.875 108.800 0.147 0.000 2.545 283 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.217 283 G HA3 -0.364 3.589 3.960 -0.012 0.000 0.217 283 G C 1.809 176.801 174.900 0.152 0.000 1.218 283 G CA 1.131 46.308 45.100 0.128 0.000 0.787 283 G HN 0.393 nan 8.290 nan 0.000 0.571 284 S N -0.844 114.956 115.700 0.166 0.000 2.383 284 S HA -0.127 4.336 4.470 -0.012 0.000 0.229 284 S C 2.212 176.933 174.600 0.202 0.000 1.030 284 S CA 1.522 59.819 58.200 0.162 0.000 1.002 284 S CB -0.413 62.878 63.200 0.151 0.000 0.829 284 S HN 0.398 nan 8.310 nan 0.000 0.467 285 Y N 2.202 122.514 120.300 0.021 0.000 2.133 285 Y HA 0.002 4.545 4.550 -0.012 0.000 0.287 285 Y C 2.344 178.272 175.900 0.046 0.000 1.134 285 Y CA 1.417 59.529 58.100 0.020 0.000 1.133 285 Y CB -1.084 37.410 38.460 0.057 0.000 0.987 285 Y HN 0.423 nan 8.280 nan 0.000 0.502 286 N N -0.457 118.388 118.700 0.241 0.000 2.205 286 N HA -0.192 4.541 4.740 -0.012 0.000 0.186 286 N C 1.802 177.367 175.510 0.092 0.000 1.015 286 N CA 0.846 53.983 53.050 0.146 0.000 0.862 286 N CB -0.156 38.410 38.487 0.131 0.000 0.986 286 N HN 0.313 nan 8.380 nan 0.000 0.429 287 R N -0.073 120.480 120.500 0.089 0.000 2.148 287 R HA 0.001 4.333 4.340 -0.012 0.000 0.223 287 R C 1.831 178.144 176.300 0.022 0.000 1.088 287 R CA 0.893 57.025 56.100 0.054 0.000 0.985 287 R CB 0.015 30.350 30.300 0.059 0.000 0.880 287 R HN 0.180 nan 8.270 nan 0.000 0.451 288 G N 0.424 109.228 108.800 0.007 0.000 3.284 288 G HA2 -0.111 3.841 3.960 -0.012 0.000 0.236 288 G HA3 -0.111 3.841 3.960 -0.012 0.000 0.236 288 G C 0.189 175.063 174.900 -0.043 0.000 1.158 288 G CA -0.363 44.713 45.100 -0.040 0.000 0.774 288 G HN 0.258 nan 8.290 nan 0.000 0.545 289 N N -1.139 117.558 118.700 -0.005 0.000 2.740 289 N HA -0.160 4.573 4.740 -0.012 0.000 0.248 289 N C -0.531 174.971 175.510 -0.013 0.000 1.062 289 N CA 0.257 53.309 53.050 0.004 0.000 0.704 289 N CB -1.373 37.112 38.487 -0.003 0.000 0.968 289 N HN 0.205 nan 8.380 nan 0.000 0.547 290 L N 0.374 121.584 121.223 -0.021 0.000 2.360 290 L HA 0.443 4.776 4.340 -0.012 0.000 0.271 290 L C 0.836 177.752 176.870 0.077 0.000 1.057 290 L CA -0.193 54.599 54.840 -0.080 0.000 0.803 290 L CB 1.506 43.319 42.059 -0.410 0.000 1.207 290 L HN 0.195 nan 8.230 nan 0.000 0.445 291 S N -0.190 115.558 115.700 0.081 0.000 2.516 291 S HA 0.127 4.590 4.470 -0.012 0.000 0.282 291 S C 0.969 175.763 174.600 0.323 0.000 1.286 291 S CA 0.119 58.413 58.200 0.156 0.000 1.066 291 S CB 0.201 63.466 63.200 0.108 0.000 0.884 291 S HN 0.774 nan 8.310 nan 0.000 0.491 292 T N 1.501 116.240 114.554 0.309 0.000 3.069 292 T HA 0.269 4.612 4.350 -0.012 0.000 0.252 292 T C 1.068 175.904 174.700 0.228 0.000 1.053 292 T CA -0.143 62.177 62.100 0.367 0.000 0.964 292 T CB 0.041 69.086 68.868 0.295 0.000 1.005 292 T HN 0.549 nan 8.240 nan 0.000 0.532 293 E N 2.209 122.510 120.200 0.169 0.000 2.015 293 E HA 0.004 4.347 4.350 -0.012 0.000 0.191 293 E C 2.170 178.822 176.600 0.086 0.000 0.991 293 E CA 1.236 57.694 56.400 0.096 0.000 0.802 293 E CB -0.062 29.682 29.700 0.074 0.000 0.759 293 E HN 0.486 nan 8.360 nan 0.000 0.447 294 K N -0.309 120.168 120.400 0.129 0.000 2.097 294 K HA -0.132 4.181 4.320 -0.012 0.000 0.206 294 K C 2.030 178.733 176.600 0.170 0.000 1.049 294 K CA 0.956 57.317 56.287 0.124 0.000 0.933 294 K CB -0.250 32.336 32.500 0.143 0.000 0.717 294 K HN 0.085 nan 8.250 nan 0.000 0.442 295 F N 1.938 121.915 119.950 0.044 0.000 2.046 295 F HA -0.218 4.303 4.527 -0.011 0.000 0.297 295 F C 1.937 177.715 175.800 -0.036 0.000 1.123 295 F CA 1.197 59.182 58.000 -0.024 0.000 1.199 295 F CB -0.820 38.068 39.000 -0.186 0.000 0.972 295 F HN -0.290 nan 8.300 nan 0.000 0.474 296 V N 0.822 120.588 119.914 -0.247 0.000 2.332 296 V HA -0.269 3.844 4.120 -0.012 0.000 0.248 296 V C 2.564 178.451 176.094 -0.345 0.000 1.055 296 V CA 2.172 64.259 62.300 -0.355 0.000 1.038 296 V CB -0.686 31.034 31.823 -0.171 0.000 0.651 296 V HN 0.283 nan 8.190 nan 0.000 0.450 297 E N -0.132 119.955 120.200 -0.187 0.000 2.077 297 E HA -0.244 4.099 4.350 -0.012 0.000 0.193 297 E C 2.218 178.724 176.600 -0.158 0.000 0.989 297 E CA 1.510 57.806 56.400 -0.175 0.000 0.800 297 E CB -0.264 29.390 29.700 -0.077 0.000 0.746 297 E HN 0.762 nan 8.360 nan 0.000 0.452 298 E N 0.159 120.318 120.200 -0.067 0.000 2.051 298 E HA -0.175 4.168 4.350 -0.012 0.000 0.192 298 E C 1.932 178.500 176.600 -0.053 0.000 0.991 298 E CA 0.978 57.371 56.400 -0.013 0.000 0.799 298 E CB 0.070 29.829 29.700 0.098 0.000 0.748 298 E HN 0.091 nan 8.360 nan 0.000 0.449 299 I N 1.254 121.761 120.570 -0.104 0.000 2.286 299 I HA -0.182 3.981 4.170 -0.012 0.000 0.245 299 I C 2.304 178.314 176.117 -0.179 0.000 1.104 299 I CA 1.173 62.445 61.300 -0.046 0.000 1.397 299 I CB -1.125 36.894 38.000 0.032 0.000 1.072 299 I HN 0.097 nan 8.210 nan 0.000 0.417 300 K N 1.109 121.139 120.400 -0.617 0.000 2.074 300 K HA -0.191 4.121 4.320 -0.012 0.000 0.209 300 K C 2.283 178.714 176.600 -0.281 0.000 1.048 300 K CA 2.053 57.910 56.287 -0.717 0.000 0.926 300 K CB -0.138 31.884 32.500 -0.797 0.000 0.713 300 K HN 0.418 nan 8.250 nan 0.000 0.444 301 S N 0.589 116.168 115.700 -0.201 0.000 2.447 301 S HA -0.086 4.377 4.470 -0.012 0.000 0.233 301 S C 1.887 176.442 174.600 -0.075 0.000 1.006 301 S CA 0.781 58.911 58.200 -0.116 0.000 0.957 301 S CB -0.346 62.803 63.200 -0.084 0.000 0.773 301 S HN 0.226 nan 8.310 nan 0.000 0.507 302 I N 1.877 122.418 120.570 -0.048 0.000 2.500 302 I HA 0.095 4.258 4.170 -0.012 0.000 0.252 302 I C 1.703 177.811 176.117 -0.015 0.000 1.142 302 I CA 0.387 61.680 61.300 -0.012 0.000 1.451 302 I CB -0.598 37.425 38.000 0.038 0.000 1.093 302 I HN 0.361 nan 8.210 nan 0.000 0.430 303 A N 0.614 123.435 122.820 0.001 0.000 2.425 303 A HA 0.246 4.559 4.320 -0.012 0.000 0.242 303 A C 0.593 178.088 177.584 -0.148 0.000 1.077 303 A CA -0.075 51.957 52.037 -0.008 0.000 0.781 303 A CB 0.106 19.178 19.000 0.120 0.000 1.020 303 A HN 0.220 nan 8.150 nan 0.000 0.494 304 S N 0.608 116.097 115.700 -0.352 0.000 2.579 304 S HA 0.145 4.608 4.470 -0.012 0.000 0.275 304 S C 0.245 174.580 174.600 -0.443 0.000 1.345 304 S CA -0.190 57.680 58.200 -0.550 0.000 1.031 304 S CB 0.323 62.910 63.200 -1.022 0.000 0.892 304 S HN 0.698 nan 8.310 nan 0.000 0.529 305 E N 2.392 122.426 120.200 -0.278 0.000 2.301 305 E HA 0.253 4.595 4.350 -0.012 0.000 0.275 305 E C -2.212 174.372 176.600 -0.028 0.000 1.030 305 E CA -1.840 54.499 56.400 -0.101 0.000 0.852 305 E CB 0.363 30.017 29.700 -0.076 0.000 1.060 305 E HN 0.340 nan 8.360 nan 0.000 0.401 306 P HA 0.027 nan 4.420 nan 0.000 0.276 306 P C 0.207 177.595 177.300 0.147 0.000 1.235 306 P CA -0.109 63.045 63.100 0.090 0.000 0.772 306 P CB 1.087 32.822 31.700 0.057 0.000 0.871 307 T N 1.405 115.993 114.554 0.056 0.000 2.759 307 T HA -0.175 4.167 4.350 -0.012 0.000 0.269 307 T C 1.515 176.260 174.700 0.075 0.000 1.042 307 T CA 1.733 63.867 62.100 0.057 0.000 1.140 307 T CB -0.264 68.592 68.868 -0.019 0.000 0.864 307 T HN 0.621 nan 8.240 nan 0.000 0.455 308 E N 1.788 122.003 120.200 0.024 0.000 2.268 308 E HA -0.150 4.193 4.350 -0.012 0.000 0.195 308 E C 1.970 178.507 176.600 -0.106 0.000 0.995 308 E CA 1.084 57.470 56.400 -0.025 0.000 0.836 308 E CB -0.204 29.479 29.700 -0.029 0.000 0.763 308 E HN 0.505 nan 8.360 nan 0.000 0.491 309 K N 0.152 120.496 120.400 -0.093 0.000 2.137 309 K HA -0.071 4.242 4.320 -0.012 0.000 0.202 309 K C 1.274 177.732 176.600 -0.238 0.000 1.052 309 K CA 0.915 57.081 56.287 -0.202 0.000 0.961 309 K CB -0.028 32.303 32.500 -0.281 0.000 0.741 309 K HN 0.178 nan 8.250 nan 0.000 0.452 310 H N -1.704 117.334 119.070 -0.054 0.000 2.592 310 H HA 0.154 4.703 4.556 -0.012 0.000 0.265 310 H C -0.649 174.795 175.328 0.194 0.000 0.955 310 H CA -0.049 55.962 56.048 -0.062 0.000 1.175 310 H CB 0.364 29.921 29.762 -0.342 0.000 1.433 310 H HN 0.048 nan 8.280 nan 0.000 0.537 311 F N 0.836 120.780 119.950 -0.011 0.000 2.443 311 F HA 0.445 4.966 4.527 -0.010 0.000 0.335 311 F C -1.547 174.108 175.800 -0.242 0.000 1.104 311 F CA -1.687 56.310 58.000 -0.005 0.000 1.013 311 F CB 0.667 39.642 39.000 -0.043 0.000 1.136 311 F HN -0.214 nan 8.300 nan 0.000 0.470 312 F N 4.721 124.100 119.950 -0.953 0.000 2.518 312 F HA 0.312 4.832 4.527 -0.010 0.000 0.323 312 F C -0.231 174.877 175.800 -1.152 0.000 1.129 312 F CA -0.914 56.615 58.000 -0.785 0.000 0.920 312 F CB 1.371 40.170 39.000 -0.336 0.000 1.160 312 F HN 0.415 nan 8.300 nan 0.000 0.440 313 N N 3.184 121.476 118.700 -0.680 0.000 2.457 313 N HA 0.406 5.139 4.740 -0.012 0.000 0.250 313 N C -1.560 173.862 175.510 -0.146 0.000 0.982 313 N CA -0.082 52.748 53.050 -0.366 0.000 0.941 313 N CB 1.292 39.703 38.487 -0.127 0.000 1.120 313 N HN 0.338 nan 8.380 nan 0.000 0.505 314 V N 3.114 122.960 119.914 -0.112 0.000 2.417 314 V HA 0.174 4.287 4.120 -0.012 0.000 0.291 314 V C 1.557 177.638 176.094 -0.023 0.000 1.024 314 V CA -0.521 61.742 62.300 -0.063 0.000 0.861 314 V CB 1.337 33.099 31.823 -0.102 0.000 0.985 314 V HN 0.813 nan 8.190 nan 0.000 0.436 315 S N 2.664 118.363 115.700 -0.002 0.000 2.382 315 S HA -0.053 4.410 4.470 -0.012 0.000 0.228 315 S C 0.469 175.094 174.600 0.041 0.000 1.027 315 S CA 1.072 59.289 58.200 0.027 0.000 0.991 315 S CB -0.184 63.032 63.200 0.027 0.000 0.823 315 S HN 0.936 nan 8.310 nan 0.000 0.469 316 D N -0.883 119.529 120.400 0.020 0.000 2.671 316 D HA 0.226 4.859 4.640 -0.012 0.000 0.273 316 D C -0.334 175.962 176.300 -0.006 0.000 1.264 316 D CA -0.572 53.445 54.000 0.028 0.000 0.788 316 D CB 0.930 41.755 40.800 0.041 0.000 1.324 316 D HN -0.071 nan 8.370 nan 0.000 0.424 317 E N 0.212 120.411 120.200 -0.002 0.000 2.085 317 E HA -0.074 4.269 4.350 -0.012 0.000 0.194 317 E C 1.914 178.478 176.600 -0.062 0.000 0.994 317 E CA 1.335 57.708 56.400 -0.045 0.000 0.801 317 E CB -0.151 29.536 29.700 -0.022 0.000 0.743 317 E HN 0.400 nan 8.360 nan 0.000 0.453 318 L N -0.011 121.191 121.223 -0.036 0.000 2.191 318 L HA -0.130 4.203 4.340 -0.012 0.000 0.212 318 L C 2.132 178.985 176.870 -0.028 0.000 1.103 318 L CA 0.898 55.718 54.840 -0.034 0.000 0.769 318 L CB -0.326 41.721 42.059 -0.020 0.000 0.908 318 L HN 0.149 nan 8.230 nan 0.000 0.438 319 A N -0.648 122.156 122.820 -0.027 0.000 2.206 319 A HA -0.001 4.311 4.320 -0.012 0.000 0.211 319 A C 2.203 179.764 177.584 -0.039 0.000 1.158 319 A CA 0.390 52.414 52.037 -0.023 0.000 0.761 319 A CB -0.360 18.632 19.000 -0.013 0.000 0.801 319 A HN 0.333 nan 8.150 nan 0.000 0.473 320 L N 0.088 121.265 121.223 -0.077 0.000 2.042 320 L HA -0.202 4.131 4.340 -0.012 0.000 0.210 320 L C 2.618 179.515 176.870 0.045 0.000 1.076 320 L CA 1.877 56.638 54.840 -0.133 0.000 0.749 320 L CB -0.485 41.398 42.059 -0.293 0.000 0.893 320 L HN 0.477 nan 8.230 nan 0.000 0.432 321 V N -3.508 116.447 119.914 0.069 0.000 2.867 321 V HA -0.205 3.908 4.120 -0.012 0.000 0.260 321 V C 2.380 178.501 176.094 0.044 0.000 1.099 321 V CA 1.865 64.217 62.300 0.087 0.000 1.122 321 V CB -1.718 30.121 31.823 0.027 0.000 0.708 321 V HN 0.639 nan 8.190 nan 0.000 0.490 322 T N -0.021 114.548 114.554 0.025 0.000 3.055 322 T HA 0.035 4.378 4.350 -0.012 0.000 0.265 322 T C 1.683 176.397 174.700 0.023 0.000 1.111 322 T CA 1.325 63.435 62.100 0.017 0.000 1.118 322 T CB -0.638 68.239 68.868 0.014 0.000 0.909 322 T HN 0.788 nan 8.240 nan 0.000 0.501 323 I N -1.215 119.366 120.570 0.018 0.000 3.793 323 I HA 0.276 4.438 4.170 -0.012 0.000 0.315 323 I C 1.841 177.917 176.117 -0.067 0.000 1.275 323 I CA -0.166 61.126 61.300 -0.014 0.000 1.214 323 I CB -0.272 37.648 38.000 -0.132 0.000 1.018 323 I HN -0.047 nan 8.210 nan 0.000 0.439 324 V N 1.734 121.628 119.914 -0.032 0.000 2.343 324 V HA -0.249 3.864 4.120 -0.012 0.000 0.247 324 V C 2.731 178.770 176.094 -0.093 0.000 1.051 324 V CA 2.113 64.352 62.300 -0.101 0.000 1.036 324 V CB -0.738 31.005 31.823 -0.134 0.000 0.654 324 V HN 0.508 nan 8.190 nan 0.000 0.451 325 K N -0.285 120.088 120.400 -0.044 0.000 2.026 325 K HA -0.186 4.126 4.320 -0.012 0.000 0.208 325 K C 2.212 178.815 176.600 0.005 0.000 1.048 325 K CA 2.045 58.319 56.287 -0.021 0.000 0.929 325 K CB -0.289 32.208 32.500 -0.005 0.000 0.713 325 K HN 0.488 nan 8.250 nan 0.000 0.439 326 T N 2.361 116.939 114.554 0.040 0.000 2.777 326 T HA -0.125 4.218 4.350 -0.012 0.000 0.266 326 T C 1.735 176.503 174.700 0.115 0.000 1.040 326 T CA 0.937 63.105 62.100 0.114 0.000 1.141 326 T CB -0.154 68.847 68.868 0.222 0.000 0.868 326 T HN 0.190 nan 8.240 nan 0.000 0.444 327 L N 0.740 121.942 121.223 -0.034 0.000 1.989 327 L HA -0.113 4.220 4.340 -0.012 0.000 0.211 327 L C 2.749 179.495 176.870 -0.208 0.000 1.071 327 L CA 2.007 56.706 54.840 -0.234 0.000 0.749 327 L CB -1.064 40.694 42.059 -0.501 0.000 0.890 327 L HN 0.410 nan 8.230 nan 0.000 0.431 328 G N -0.879 107.856 108.800 -0.109 0.000 2.440 328 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.218 328 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.218 328 G C 1.337 176.314 174.900 0.129 0.000 1.154 328 G CA 0.746 45.863 45.100 0.027 0.000 0.767 328 G HN 0.482 nan 8.290 nan 0.000 0.552 329 E N 0.060 120.305 120.200 0.075 0.000 2.077 329 E HA -0.103 4.240 4.350 -0.012 0.000 0.193 329 E C 2.788 179.444 176.600 0.094 0.000 0.989 329 E CA 0.668 57.126 56.400 0.096 0.000 0.800 329 E CB -0.089 29.651 29.700 0.067 0.000 0.746 329 E HN 0.360 nan 8.360 nan 0.000 0.452 330 R N 0.271 120.804 120.500 0.055 0.000 2.073 330 R HA -0.045 4.287 4.340 -0.012 0.000 0.229 330 R C 2.426 178.747 176.300 0.036 0.000 1.120 330 R CA 0.889 57.040 56.100 0.085 0.000 0.967 330 R CB -0.239 30.175 30.300 0.190 0.000 0.862 330 R HN 0.187 nan 8.270 nan 0.000 0.436 331 I N -0.128 120.280 120.570 -0.270 0.000 2.226 331 I HA -0.245 3.918 4.170 -0.012 0.000 0.245 331 I C 0.936 176.830 176.117 -0.371 0.000 1.100 331 I CA 1.457 62.480 61.300 -0.462 0.000 1.374 331 I CB 0.011 37.527 38.000 -0.807 0.000 1.057 331 I HN 0.058 nan 8.210 nan 0.000 0.413 332 F N 0.927 120.878 119.950 0.001 0.000 2.730 332 F HA 0.411 4.932 4.527 -0.011 0.000 0.295 332 F C 1.238 177.059 175.800 0.035 0.000 1.143 332 F CA -0.634 57.379 58.000 0.022 0.000 1.367 332 F CB -0.435 38.563 39.000 -0.004 0.000 0.970 332 F HN -0.102 nan 8.300 nan 0.000 0.514 333 A N 0.000 122.913 122.820 0.156 0.000 2.254 333 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 333 A CA 0.000 52.109 52.037 0.121 0.000 0.836 333 A CB 0.000 19.060 19.000 0.101 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486