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 2if9_1_B DATA FIRST_RESID 130 DATA SEQUENCE SKVEDPKDFP SELLSFLSHA VFSNRTLACF AIYTTKEKAA LLYKKIMEKY DATA SEQUENCE SVTFISRHNS YNHNILFFLT PHRHRVSAIN NYAQKLCTFS FLICKGVNKE DATA SEQUENCE YLMYSALTRD PFSVIEESLP GGLKEHDFNP E 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.602 174.600 0.003 0.000 1.055 130 S CA 0.000 58.209 58.200 0.016 0.000 1.107 130 S CB 0.000 63.220 63.200 0.033 0.000 0.593 131 K N 1.211 121.614 120.400 0.006 0.000 2.209 131 K HA 0.076 4.396 4.320 -0.001 0.000 0.204 131 K C 1.601 178.195 176.600 -0.010 0.000 1.048 131 K CA 1.636 57.923 56.287 0.001 0.000 0.940 131 K CB -0.038 32.466 32.500 0.006 0.000 0.729 131 K HN 0.331 nan 8.250 nan 0.000 0.451 132 V N 0.818 120.727 119.914 -0.010 0.000 2.599 132 V HA -0.108 4.012 4.120 -0.001 0.000 0.245 132 V C 1.565 177.644 176.094 -0.025 0.000 1.046 132 V CA 1.462 63.754 62.300 -0.014 0.000 1.065 132 V CB -0.025 31.794 31.823 -0.007 0.000 0.703 132 V HN 0.268 nan 8.190 nan 0.000 0.464 133 E N -0.794 119.389 120.200 -0.028 0.000 2.290 133 E HA 0.042 4.391 4.350 -0.001 0.000 0.197 133 E C -0.050 176.489 176.600 -0.101 0.000 0.948 133 E CA 0.059 56.436 56.400 -0.038 0.000 0.895 133 E CB 0.312 30.008 29.700 -0.007 0.000 0.865 133 E HN 0.468 nan 8.360 nan 0.000 0.486 134 D N 2.218 122.538 120.400 -0.133 0.000 2.225 134 D HA 0.184 4.823 4.640 -0.001 0.000 0.248 134 D C -2.415 173.679 176.300 -0.343 0.000 1.096 134 D CA -1.935 51.880 54.000 -0.308 0.000 0.863 134 D CB 1.045 41.751 40.800 -0.158 0.000 1.156 134 D HN -0.158 nan 8.370 nan 0.000 0.450 135 P HA -0.051 nan 4.420 nan 0.000 0.264 135 P C 0.596 177.817 177.300 -0.131 0.000 1.179 135 P CA 0.006 62.916 63.100 -0.316 0.000 0.763 135 P CB 0.692 32.164 31.700 -0.381 0.000 0.806 136 K N 1.252 121.645 120.400 -0.013 0.000 2.393 136 K HA 0.180 4.500 4.320 -0.001 0.000 0.193 136 K C 0.371 177.038 176.600 0.111 0.000 1.026 136 K CA 0.768 57.082 56.287 0.044 0.000 1.064 136 K CB -0.008 32.512 32.500 0.033 0.000 0.833 136 K HN 0.481 nan 8.250 nan 0.000 0.521 137 D N -1.878 118.609 120.400 0.146 0.000 2.792 137 D HA 0.188 4.827 4.640 -0.001 0.000 0.335 137 D C -0.966 175.435 176.300 0.168 0.000 1.353 137 D CA -0.692 53.438 54.000 0.216 0.000 0.839 137 D CB 0.388 41.297 40.800 0.182 0.000 1.396 137 D HN -0.219 nan 8.370 nan 0.000 0.479 138 F N 0.665 120.620 119.950 0.009 0.000 2.485 138 F HA 0.277 4.803 4.527 -0.001 0.000 0.327 138 F C -1.247 174.431 175.800 -0.203 0.000 1.203 138 F CA -0.699 57.136 58.000 -0.274 0.000 1.295 138 F CB 0.076 38.980 39.000 -0.159 0.000 1.191 138 F HN 0.029 nan 8.300 nan 0.000 0.588 139 P HA -0.020 nan 4.420 nan 0.000 0.264 139 P C 0.041 177.419 177.300 0.130 0.000 1.183 139 P CA 0.476 63.649 63.100 0.121 0.000 0.763 139 P CB 0.570 32.499 31.700 0.382 0.000 0.807 140 S N 1.832 117.582 115.700 0.083 0.000 2.419 140 S HA -0.159 4.311 4.470 -0.001 0.000 0.233 140 S C 1.298 175.900 174.600 0.003 0.000 1.016 140 S CA 1.274 59.492 58.200 0.031 0.000 0.974 140 S CB -0.600 62.602 63.200 0.004 0.000 0.786 140 S HN 0.574 nan 8.310 nan 0.000 0.492 141 E N 1.258 121.497 120.200 0.065 0.000 2.331 141 E HA -0.065 4.285 4.350 -0.001 0.000 0.199 141 E C 1.324 177.879 176.600 -0.075 0.000 1.008 141 E CA 0.758 57.188 56.400 0.050 0.000 0.843 141 E CB -0.253 29.568 29.700 0.201 0.000 0.761 141 E HN 0.497 nan 8.360 nan 0.000 0.507 142 L N -1.106 120.072 121.223 -0.075 0.000 2.781 142 L HA 0.157 4.497 4.340 -0.001 0.000 0.245 142 L C 1.239 177.935 176.870 -0.290 0.000 1.118 142 L CA -0.188 54.530 54.840 -0.204 0.000 0.918 142 L CB 0.135 42.164 42.059 -0.050 0.000 1.246 142 L HN 0.067 nan 8.230 nan 0.000 0.526 143 L N 0.602 121.734 121.223 -0.152 0.000 2.187 143 L HA -0.201 4.138 4.340 -0.001 0.000 0.213 143 L C 2.727 179.551 176.870 -0.076 0.000 1.100 143 L CA 2.016 56.850 54.840 -0.010 0.000 0.765 143 L CB -0.545 41.566 42.059 0.086 0.000 0.904 143 L HN 0.370 nan 8.230 nan 0.000 0.437 144 S N -1.636 113.876 115.700 -0.314 0.000 2.522 144 S HA -0.051 4.419 4.470 -0.001 0.000 0.227 144 S C 1.358 175.832 174.600 -0.211 0.000 0.986 144 S CA 0.348 58.390 58.200 -0.264 0.000 0.929 144 S CB -0.513 62.519 63.200 -0.281 0.000 0.769 144 S HN 0.301 nan 8.310 nan 0.000 0.529 145 F N 1.468 121.340 119.950 -0.131 0.000 2.693 145 F HA 0.560 5.086 4.527 -0.001 0.000 0.303 145 F C 0.503 176.149 175.800 -0.256 0.000 1.097 145 F CA -1.176 56.719 58.000 -0.176 0.000 1.330 145 F CB -0.416 38.475 39.000 -0.181 0.000 1.067 145 F HN 0.139 nan 8.300 nan 0.000 0.565 146 L N -0.845 120.243 121.223 -0.226 0.000 2.341 146 L HA 0.457 4.796 4.340 -0.001 0.000 0.267 146 L C 0.303 176.809 176.870 -0.606 0.000 1.009 146 L CA -0.960 53.618 54.840 -0.438 0.000 0.819 146 L CB 2.108 43.817 42.059 -0.583 0.000 1.323 146 L HN -0.210 nan 8.230 nan 0.000 0.425 147 S N -0.551 114.850 115.700 -0.499 0.000 2.537 147 S HA 0.273 4.742 4.470 -0.001 0.000 0.275 147 S C 0.214 174.525 174.600 -0.482 0.000 1.272 147 S CA -0.230 57.712 58.200 -0.430 0.000 1.050 147 S CB 0.315 63.359 63.200 -0.259 0.000 0.961 147 S HN 0.642 nan 8.310 nan 0.000 0.496 148 H N 2.461 121.480 119.070 -0.085 0.000 2.652 148 H HA 0.395 4.951 4.556 -0.001 0.000 0.274 148 H C 0.779 176.070 175.328 -0.062 0.000 1.021 148 H CA 0.228 56.236 56.048 -0.066 0.000 1.187 148 H CB 0.550 30.288 29.762 -0.041 0.000 1.505 148 H HN 0.591 nan 8.280 nan 0.000 0.530 149 A N 1.582 124.404 122.820 0.004 0.000 3.126 149 A HA 0.213 4.533 4.320 -0.001 0.000 0.268 149 A C 1.642 179.174 177.584 -0.087 0.000 1.605 149 A CA -0.240 51.795 52.037 -0.004 0.000 1.305 149 A CB -1.140 17.872 19.000 0.021 0.000 1.160 149 A HN 0.357 nan 8.150 nan 0.000 0.609 150 V N -2.622 117.150 119.914 -0.236 0.000 2.688 150 V HA -0.158 3.962 4.120 -0.001 0.000 0.256 150 V C 1.143 176.943 176.094 -0.491 0.000 1.084 150 V CA 1.489 63.537 62.300 -0.420 0.000 1.103 150 V CB -1.287 30.154 31.823 -0.635 0.000 0.688 150 V HN 0.591 nan 8.190 nan 0.000 0.480 151 F N 0.856 120.849 119.950 0.071 0.000 2.668 151 F HA 0.514 5.040 4.527 -0.001 0.000 0.297 151 F C 1.474 177.307 175.800 0.055 0.000 1.124 151 F CA -0.197 57.840 58.000 0.063 0.000 1.353 151 F CB -0.506 38.527 39.000 0.055 0.000 0.992 151 F HN 0.122 nan 8.300 nan 0.000 0.524 152 S N 0.225 116.008 115.700 0.138 0.000 2.625 152 S HA 0.186 4.655 4.470 -0.001 0.000 0.258 152 S C 1.280 175.941 174.600 0.101 0.000 1.256 152 S CA -0.159 58.103 58.200 0.103 0.000 0.983 152 S CB 0.567 63.799 63.200 0.053 0.000 1.032 152 S HN 0.326 nan 8.310 nan 0.000 0.572 153 N N -0.418 118.327 118.700 0.075 0.000 2.211 153 N HA 0.167 4.907 4.740 -0.001 0.000 0.216 153 N C -0.583 174.960 175.510 0.055 0.000 1.240 153 N CA -0.031 53.062 53.050 0.071 0.000 0.895 153 N CB 0.203 38.728 38.487 0.063 0.000 1.102 153 N HN 0.469 nan 8.380 nan 0.000 0.498 154 R N 2.149 122.672 120.500 0.038 0.000 2.473 154 R HA 0.048 4.387 4.340 -0.001 0.000 0.315 154 R C 0.465 176.778 176.300 0.021 0.000 0.972 154 R CA 0.372 56.484 56.100 0.019 0.000 1.047 154 R CB 0.036 30.337 30.300 0.001 0.000 0.932 154 R HN 0.119 nan 8.270 nan 0.000 0.411 155 T N 0.981 115.551 114.554 0.027 0.000 2.904 155 T HA 0.514 4.863 4.350 -0.001 0.000 0.290 155 T C 0.388 175.078 174.700 -0.017 0.000 1.018 155 T CA -0.748 61.382 62.100 0.051 0.000 1.075 155 T CB 1.068 69.975 68.868 0.064 0.000 0.986 155 T HN 0.307 nan 8.240 nan 0.000 0.523 156 L N 0.440 121.633 121.223 -0.051 0.000 2.277 156 L HA 0.738 5.077 4.340 -0.001 0.000 0.254 156 L C 0.528 177.267 176.870 -0.219 0.000 1.044 156 L CA -1.470 53.214 54.840 -0.259 0.000 0.842 156 L CB 1.987 43.706 42.059 -0.566 0.000 1.422 156 L HN 0.849 nan 8.230 nan 0.000 0.422 157 A N -0.314 122.338 122.820 -0.281 0.000 2.661 157 A HA 0.298 4.617 4.320 -0.001 0.000 0.278 157 A C -0.430 177.042 177.584 -0.185 0.000 1.090 157 A CA -0.116 51.866 52.037 -0.091 0.000 0.969 157 A CB 0.155 19.148 19.000 -0.011 0.000 1.240 157 A HN 0.523 nan 8.150 nan 0.000 0.578 158 C N 0.256 119.266 119.300 -0.484 0.000 2.397 158 C HA 0.836 5.296 4.460 -0.001 0.000 0.325 158 C C -1.468 173.019 174.990 -0.840 0.000 1.201 158 C CA -0.838 57.866 59.018 -0.524 0.000 1.377 158 C CB -0.435 27.092 27.740 -0.355 0.000 2.038 158 C HN 0.341 nan 8.230 nan 0.000 0.457 159 F N 3.403 122.902 119.950 -0.752 0.000 2.593 159 F HA 0.812 5.340 4.527 0.000 0.000 0.320 159 F C 0.386 175.654 175.800 -0.886 0.000 1.060 159 F CA -0.377 57.154 58.000 -0.782 0.000 0.940 159 F CB 1.950 40.434 39.000 -0.859 0.000 1.268 159 F HN 0.740 nan 8.300 nan 0.000 0.475 160 A N 2.302 124.991 122.820 -0.219 0.000 2.422 160 A HA 0.838 5.157 4.320 -0.001 0.000 0.302 160 A C -1.384 176.429 177.584 0.380 0.000 1.041 160 A CA -0.503 51.558 52.037 0.040 0.000 0.708 160 A CB 1.018 20.065 19.000 0.079 0.000 1.257 160 A HN 0.676 nan 8.150 nan 0.000 0.414 161 I N 2.096 122.934 120.570 0.446 0.000 2.406 161 I HA 0.318 4.487 4.170 -0.001 0.000 0.290 161 I C -1.323 174.971 176.117 0.294 0.000 0.999 161 I CA -0.625 60.906 61.300 0.385 0.000 1.124 161 I CB 1.776 39.977 38.000 0.336 0.000 1.289 161 I HN 0.728 nan 8.210 nan 0.000 0.441 162 Y N 6.139 126.336 120.300 -0.172 0.000 2.335 162 Y HA 0.659 5.208 4.550 -0.000 0.000 0.338 162 Y C -0.178 175.492 175.900 -0.383 0.000 0.977 162 Y CA -0.371 57.523 58.100 -0.344 0.000 1.114 162 Y CB 1.587 39.490 38.460 -0.928 0.000 1.182 162 Y HN 0.626 nan 8.280 nan 0.000 0.463 163 T N 2.632 116.769 114.554 -0.695 0.000 2.677 163 T HA 0.345 4.694 4.350 -0.001 0.000 0.305 163 T C -0.877 173.427 174.700 -0.660 0.000 1.569 163 T CA -0.161 61.207 62.100 -1.221 0.000 0.984 163 T CB 0.406 68.835 68.868 -0.732 0.000 1.629 163 T HN 0.751 nan 8.240 nan 0.000 0.494 164 T N 0.768 114.997 114.554 -0.542 0.000 2.855 164 T HA 0.235 4.584 4.350 -0.001 0.000 0.314 164 T C 1.430 176.152 174.700 0.037 0.000 1.077 164 T CA 0.382 62.486 62.100 0.007 0.000 1.095 164 T CB 0.404 69.296 68.868 0.041 0.000 0.987 164 T HN 0.834 nan 8.240 nan 0.000 0.546 165 K N 0.935 121.414 120.400 0.131 0.000 2.148 165 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 165 K C 1.866 178.500 176.600 0.056 0.000 1.050 165 K CA 1.365 57.707 56.287 0.091 0.000 0.942 165 K CB -0.210 32.347 32.500 0.094 0.000 0.724 165 K HN 0.655 nan 8.250 nan 0.000 0.446 166 E N 1.502 121.742 120.200 0.067 0.000 2.106 166 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 166 E C 1.738 178.361 176.600 0.038 0.000 0.984 166 E CA 1.246 57.688 56.400 0.069 0.000 0.806 166 E CB 0.050 29.820 29.700 0.116 0.000 0.750 166 E HN 0.304 nan 8.360 nan 0.000 0.458 167 K N -0.002 120.386 120.400 -0.021 0.000 2.167 167 K HA 0.082 4.402 4.320 -0.001 0.000 0.203 167 K C 2.022 178.585 176.600 -0.061 0.000 1.052 167 K CA 0.867 57.093 56.287 -0.101 0.000 0.956 167 K CB 0.069 32.412 32.500 -0.262 0.000 0.735 167 K HN 0.082 nan 8.250 nan 0.000 0.451 168 A N 1.190 123.992 122.820 -0.029 0.000 1.970 168 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 168 A C 2.269 179.889 177.584 0.061 0.000 1.170 168 A CA 1.363 53.413 52.037 0.022 0.000 0.645 168 A CB -0.367 18.658 19.000 0.042 0.000 0.816 168 A HN 0.279 nan 8.150 nan 0.000 0.447 169 A N -0.155 122.690 122.820 0.042 0.000 1.898 169 A HA 0.004 4.324 4.320 -0.001 0.000 0.216 169 A C 2.168 179.810 177.584 0.097 0.000 1.181 169 A CA 1.414 53.483 52.037 0.053 0.000 0.620 169 A CB -0.579 18.440 19.000 0.031 0.000 0.819 169 A HN 0.560 nan 8.150 nan 0.000 0.442 170 L N -0.452 120.805 121.223 0.058 0.000 1.973 170 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 170 L C 2.437 179.332 176.870 0.042 0.000 1.073 170 L CA 1.582 56.447 54.840 0.041 0.000 0.746 170 L CB -0.331 41.735 42.059 0.011 0.000 0.891 170 L HN 0.399 nan 8.230 nan 0.000 0.433 171 L N -1.127 120.111 121.223 0.025 0.000 2.129 171 L HA -0.297 4.043 4.340 -0.001 0.000 0.212 171 L C 2.501 179.401 176.870 0.049 0.000 1.087 171 L CA 1.273 56.125 54.840 0.020 0.000 0.757 171 L CB -0.856 41.208 42.059 0.008 0.000 0.896 171 L HN 0.377 nan 8.230 nan 0.000 0.434 172 Y N 1.112 121.395 120.300 -0.030 0.000 2.132 172 Y HA -0.364 4.186 4.550 -0.001 0.000 0.280 172 Y C 2.416 178.277 175.900 -0.065 0.000 1.193 172 Y CA 1.862 59.939 58.100 -0.038 0.000 1.157 172 Y CB -0.126 38.320 38.460 -0.023 0.000 0.966 172 Y HN 0.095 nan 8.280 nan 0.000 0.511 173 K N -1.002 119.333 120.400 -0.109 0.000 2.202 173 K HA -0.024 4.295 4.320 -0.001 0.000 0.201 173 K C 2.111 178.625 176.600 -0.144 0.000 1.051 173 K CA 0.476 56.651 56.287 -0.186 0.000 0.977 173 K CB 0.085 32.551 32.500 -0.057 0.000 0.792 173 K HN -0.002 nan 8.250 nan 0.000 0.469 174 K N 1.223 121.583 120.400 -0.066 0.000 2.026 174 K HA -0.066 4.254 4.320 -0.001 0.000 0.208 174 K C 2.092 178.660 176.600 -0.054 0.000 1.048 174 K CA 1.279 57.559 56.287 -0.012 0.000 0.929 174 K CB -0.331 32.209 32.500 0.067 0.000 0.713 174 K HN 0.129 nan 8.250 nan 0.000 0.439 175 I N 1.359 121.878 120.570 -0.085 0.000 2.208 175 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 175 I C 2.724 178.658 176.117 -0.305 0.000 1.097 175 I CA 1.098 62.262 61.300 -0.227 0.000 1.363 175 I CB -0.224 37.484 38.000 -0.487 0.000 1.051 175 I HN 0.191 nan 8.210 nan 0.000 0.413 176 M N 0.900 120.311 119.600 -0.315 0.000 2.065 176 M HA -0.290 4.190 4.480 -0.001 0.000 0.259 176 M C 2.182 178.353 176.300 -0.215 0.000 1.071 176 M CA 2.090 57.218 55.300 -0.287 0.000 1.109 176 M CB -0.265 32.109 32.600 -0.376 0.000 1.313 176 M HN 0.116 nan 8.290 nan 0.000 0.408 177 E N -0.051 120.027 120.200 -0.204 0.000 2.077 177 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 177 E C 2.131 178.587 176.600 -0.239 0.000 0.989 177 E CA 1.010 57.306 56.400 -0.174 0.000 0.800 177 E CB -0.201 29.420 29.700 -0.132 0.000 0.746 177 E HN 0.415 nan 8.360 nan 0.000 0.452 178 K N 0.270 120.445 120.400 -0.375 0.000 2.057 178 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 178 K C 1.162 177.326 176.600 -0.727 0.000 1.050 178 K CA 1.234 57.111 56.287 -0.684 0.000 0.935 178 K CB 0.064 31.798 32.500 -1.277 0.000 0.715 178 K HN 0.203 nan 8.250 nan 0.000 0.439 179 Y N 0.340 120.454 120.300 -0.311 0.000 2.507 179 Y HA 0.187 4.738 4.550 0.001 0.000 0.254 179 Y C 0.516 176.357 175.900 -0.098 0.000 1.171 179 Y CA -0.311 57.649 58.100 -0.232 0.000 1.238 179 Y CB 0.349 38.596 38.460 -0.355 0.000 1.148 179 Y HN -0.098 nan 8.280 nan 0.000 0.525 180 S N 0.307 116.003 115.700 -0.007 0.000 3.549 180 S HA -0.169 4.301 4.470 -0.001 0.000 0.366 180 S C 0.369 175.002 174.600 0.055 0.000 1.012 180 S CA 0.372 58.582 58.200 0.016 0.000 1.141 180 S CB -2.369 60.862 63.200 0.053 0.000 0.910 180 S HN 0.420 nan 8.310 nan 0.000 0.471 181 V N 0.120 120.054 119.914 0.033 0.000 2.790 181 V HA 0.090 4.209 4.120 -0.001 0.000 0.304 181 V C 1.730 177.875 176.094 0.085 0.000 1.142 181 V CA 0.847 63.190 62.300 0.072 0.000 1.282 181 V CB 0.257 32.091 31.823 0.018 0.000 0.877 181 V HN 0.773 nan 8.190 nan 0.000 0.504 182 T N 1.283 115.917 114.554 0.133 0.000 2.904 182 T HA 0.102 4.452 4.350 -0.001 0.000 0.267 182 T C 0.205 175.038 174.700 0.221 0.000 1.059 182 T CA 1.222 63.405 62.100 0.138 0.000 1.137 182 T CB -0.237 68.701 68.868 0.116 0.000 0.879 182 T HN 0.970 nan 8.240 nan 0.000 0.467 183 F N -0.269 119.729 119.950 0.080 0.000 2.628 183 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 183 F C -1.905 174.025 175.800 0.216 0.000 1.108 183 F CA -1.853 56.218 58.000 0.118 0.000 0.971 183 F CB 1.969 41.031 39.000 0.104 0.000 1.279 183 F HN 0.114 nan 8.300 nan 0.000 0.441 184 I N 4.188 124.420 120.570 -0.562 0.000 2.722 184 I HA 0.666 4.835 4.170 -0.001 0.000 0.292 184 I C -1.663 174.304 176.117 -0.249 0.000 1.267 184 I CA -0.083 61.137 61.300 -0.134 0.000 1.036 184 I CB 2.018 39.973 38.000 -0.074 0.000 1.281 184 I HN 0.710 nan 8.210 nan 0.000 0.423 185 S N 6.265 122.117 115.700 0.253 0.000 2.564 185 S HA 0.693 5.163 4.470 -0.001 0.000 0.274 185 S C -0.963 173.682 174.600 0.075 0.000 1.124 185 S CA -0.941 57.375 58.200 0.192 0.000 0.869 185 S CB 2.224 65.652 63.200 0.380 0.000 1.105 185 S HN 0.804 nan 8.310 nan 0.000 0.472 186 R N 0.550 120.861 120.500 -0.315 0.000 2.562 186 R HA 0.609 4.948 4.340 -0.001 0.000 0.298 186 R C -1.634 174.391 176.300 -0.458 0.000 0.961 186 R CA -0.463 55.466 56.100 -0.285 0.000 0.881 186 R CB 1.013 31.102 30.300 -0.352 0.000 1.159 186 R HN 0.928 nan 8.270 nan 0.000 0.450 187 H N 1.319 120.459 119.070 0.117 0.000 2.679 187 H HA 0.276 4.831 4.556 -0.001 0.000 0.360 187 H C -0.634 174.789 175.328 0.158 0.000 1.105 187 H CA -0.953 55.166 56.048 0.118 0.000 1.196 187 H CB 1.438 31.266 29.762 0.109 0.000 1.636 187 H HN 0.482 nan 8.280 nan 0.000 0.531 188 N N 1.333 120.179 118.700 0.242 0.000 2.359 188 N HA -0.060 4.680 4.740 -0.001 0.000 0.261 188 N C -0.296 175.422 175.510 0.346 0.000 1.267 188 N CA 0.439 53.618 53.050 0.215 0.000 0.864 188 N CB 0.797 39.350 38.487 0.109 0.000 1.063 188 N HN 0.491 nan 8.380 nan 0.000 0.474 189 S N 3.648 119.581 115.700 0.389 0.000 2.252 189 S HA 0.314 4.783 4.470 -0.001 0.000 0.187 189 S C -0.140 174.728 174.600 0.448 0.000 1.587 189 S CA -0.526 57.982 58.200 0.513 0.000 1.215 189 S CB -0.362 63.313 63.200 0.792 0.000 1.085 189 S HN 0.558 nan 8.310 nan 0.000 0.466 190 Y N 2.449 122.827 120.300 0.130 0.000 2.817 190 Y HA -0.472 4.078 4.550 -0.001 0.000 0.471 190 Y C 1.962 177.850 175.900 -0.021 0.000 1.142 190 Y CA 1.987 60.103 58.100 0.027 0.000 2.725 190 Y CB -1.521 36.947 38.460 0.014 0.000 1.169 190 Y HN 0.597 nan 8.280 nan 0.000 0.619 191 N N -0.464 118.278 118.700 0.070 0.000 2.223 191 N HA -0.146 4.594 4.740 -0.001 0.000 0.185 191 N C 0.456 175.798 175.510 -0.279 0.000 1.016 191 N CA 1.134 54.018 53.050 -0.277 0.000 0.863 191 N CB -0.138 37.926 38.487 -0.705 0.000 0.983 191 N HN 0.361 nan 8.380 nan 0.000 0.429 192 H N -0.525 118.697 119.070 0.254 0.000 3.315 192 H HA 0.410 4.965 4.556 -0.001 0.000 0.280 192 H C -0.464 175.013 175.328 0.249 0.000 1.664 192 H CA -0.430 55.752 56.048 0.222 0.000 1.531 192 H CB 0.533 30.413 29.762 0.198 0.000 1.673 192 H HN -0.093 nan 8.280 nan 0.000 0.857 193 N N -0.514 118.417 118.700 0.386 0.000 2.229 193 N HA 0.440 5.180 4.740 -0.001 0.000 0.298 193 N C -1.045 174.702 175.510 0.395 0.000 1.114 193 N CA -0.502 52.738 53.050 0.318 0.000 0.776 193 N CB 2.223 40.816 38.487 0.178 0.000 1.501 193 N HN 0.332 nan 8.380 nan 0.000 0.474 194 I N 1.556 122.379 120.570 0.421 0.000 2.436 194 I HA 0.386 4.556 4.170 -0.001 0.000 0.289 194 I C -0.834 175.556 176.117 0.454 0.000 1.010 194 I CA -0.666 60.902 61.300 0.447 0.000 1.098 194 I CB 1.600 39.832 38.000 0.388 0.000 1.266 194 I HN 0.179 nan 8.210 nan 0.000 0.434 195 L N 6.114 127.604 121.223 0.445 0.000 2.307 195 L HA 0.480 4.820 4.340 -0.001 0.000 0.282 195 L C -0.855 176.389 176.870 0.624 0.000 1.051 195 L CA -0.464 54.685 54.840 0.515 0.000 0.804 195 L CB 1.403 43.752 42.059 0.483 0.000 1.197 195 L HN 0.441 nan 8.230 nan 0.000 0.431 196 F N 5.067 125.335 119.950 0.529 0.000 2.493 196 F HA 0.700 5.226 4.527 -0.001 0.000 0.329 196 F C -1.009 175.111 175.800 0.533 0.000 1.126 196 F CA -0.800 57.461 58.000 0.436 0.000 0.937 196 F CB 1.125 40.444 39.000 0.531 0.000 1.146 196 F HN 0.303 nan 8.300 nan 0.000 0.442 197 F N 4.814 124.665 119.950 -0.166 0.000 2.641 197 F HA 0.779 5.306 4.527 0.000 0.000 0.308 197 F C -2.445 173.248 175.800 -0.179 0.000 1.105 197 F CA -1.445 56.526 58.000 -0.050 0.000 0.964 197 F CB 1.234 40.260 39.000 0.044 0.000 1.294 197 F HN 0.306 nan 8.300 nan 0.000 0.442 198 L N 2.357 123.695 121.223 0.191 0.000 2.346 198 L HA 0.721 5.060 4.340 -0.001 0.000 0.276 198 L C 0.048 177.045 176.870 0.213 0.000 1.006 198 L CA -0.739 54.168 54.840 0.113 0.000 0.817 198 L CB 2.520 44.639 42.059 0.100 0.000 1.272 198 L HN 0.940 nan 8.230 nan 0.000 0.421 199 T N -1.647 113.018 114.554 0.185 0.000 2.928 199 T HA 0.408 4.758 4.350 -0.001 0.000 0.284 199 T C -1.787 172.987 174.700 0.124 0.000 1.008 199 T CA -1.869 60.331 62.100 0.166 0.000 1.057 199 T CB 1.614 70.588 68.868 0.176 0.000 1.018 199 T HN 0.414 nan 8.240 nan 0.000 0.493 200 P HA -0.066 nan 4.420 nan 0.000 0.220 200 P C 0.398 177.823 177.300 0.209 0.000 1.148 200 P CA 1.253 64.451 63.100 0.165 0.000 0.803 200 P CB -0.199 31.627 31.700 0.210 0.000 0.782 201 H N -2.613 116.513 119.070 0.094 0.000 2.985 201 H HA 0.494 5.049 4.556 -0.001 0.000 0.360 201 H C -0.417 174.904 175.328 -0.012 0.000 1.221 201 H CA -1.200 54.857 56.048 0.016 0.000 1.121 201 H CB 0.882 30.620 29.762 -0.040 0.000 1.854 201 H HN -0.254 nan 8.280 nan 0.000 0.551 202 R N 0.707 121.204 120.500 -0.004 0.000 2.694 202 R HA 0.286 4.625 4.340 -0.001 0.000 0.268 202 R C -0.300 175.882 176.300 -0.196 0.000 1.061 202 R CA -0.047 56.038 56.100 -0.024 0.000 1.133 202 R CB 0.354 30.664 30.300 0.017 0.000 1.020 202 R HN 0.595 nan 8.270 nan 0.000 0.475 203 H N 0.722 119.867 119.070 0.125 0.000 3.046 203 H HA 0.260 4.816 4.556 -0.001 0.000 0.361 203 H C -0.497 174.973 175.328 0.236 0.000 1.235 203 H CA -0.865 55.256 56.048 0.122 0.000 1.146 203 H CB 1.701 31.442 29.762 -0.036 0.000 1.859 203 H HN 0.381 nan 8.280 nan 0.000 0.548 204 R N 0.803 121.472 120.500 0.281 0.000 2.490 204 R HA 0.166 4.505 4.340 -0.001 0.000 0.278 204 R C 1.217 177.662 176.300 0.241 0.000 1.069 204 R CA -0.415 55.828 56.100 0.238 0.000 1.080 204 R CB 1.263 31.656 30.300 0.154 0.000 1.030 204 R HN 0.259 nan 8.270 nan 0.000 0.491 205 V N 1.602 121.697 119.914 0.301 0.000 2.231 205 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 205 V C 2.486 178.623 176.094 0.072 0.000 1.054 205 V CA 2.500 64.963 62.300 0.271 0.000 1.015 205 V CB -0.880 31.055 31.823 0.187 0.000 0.638 205 V HN 1.023 nan 8.190 nan 0.000 0.444 206 S N 1.458 117.214 115.700 0.093 0.000 2.392 206 S HA -0.297 4.172 4.470 -0.001 0.000 0.232 206 S C 2.035 176.685 174.600 0.084 0.000 1.041 206 S CA 1.879 60.145 58.200 0.110 0.000 1.026 206 S CB -0.777 62.525 63.200 0.169 0.000 0.845 206 S HN 0.716 nan 8.310 nan 0.000 0.465 207 A N 2.430 125.289 122.820 0.065 0.000 1.858 207 A HA 0.083 4.402 4.320 -0.001 0.000 0.216 207 A C 2.300 179.880 177.584 -0.007 0.000 1.190 207 A CA 1.576 53.647 52.037 0.057 0.000 0.617 207 A CB -0.716 18.339 19.000 0.093 0.000 0.827 207 A HN 0.563 nan 8.150 nan 0.000 0.443 208 I N 0.442 120.877 120.570 -0.224 0.000 2.614 208 I HA -0.149 4.020 4.170 -0.001 0.000 0.258 208 I C 2.078 178.171 176.117 -0.040 0.000 1.189 208 I CA 1.608 62.723 61.300 -0.308 0.000 1.462 208 I CB -1.652 35.816 38.000 -0.887 0.000 1.092 208 I HN 0.409 nan 8.210 nan 0.000 0.442 209 N N 1.693 120.383 118.700 -0.016 0.000 2.171 209 N HA -0.147 4.593 4.740 -0.001 0.000 0.184 209 N C 1.597 177.143 175.510 0.060 0.000 1.021 209 N CA 1.164 54.238 53.050 0.040 0.000 0.854 209 N CB -0.111 38.407 38.487 0.052 0.000 0.994 209 N HN 0.174 nan 8.380 nan 0.000 0.426 210 N N -0.119 118.629 118.700 0.081 0.000 2.005 210 N HA -0.246 4.494 4.740 -0.001 0.000 0.199 210 N C 1.610 177.173 175.510 0.088 0.000 1.054 210 N CA 1.533 54.636 53.050 0.088 0.000 0.864 210 N CB -0.828 37.724 38.487 0.109 0.000 1.063 210 N HN 0.356 nan 8.380 nan 0.000 0.428 211 Y N 1.497 121.808 120.300 0.019 0.000 2.081 211 Y HA -0.248 4.301 4.550 -0.002 0.000 0.280 211 Y C 2.360 178.249 175.900 -0.018 0.000 1.163 211 Y CA 2.294 60.396 58.100 0.004 0.000 1.135 211 Y CB -0.681 37.800 38.460 0.036 0.000 0.970 211 Y HN 0.160 nan 8.280 nan 0.000 0.498 212 A N -0.201 122.634 122.820 0.025 0.000 1.972 212 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 212 A C 2.067 179.551 177.584 -0.166 0.000 1.169 212 A CA 1.687 53.672 52.037 -0.086 0.000 0.635 212 A CB -0.534 18.491 19.000 0.041 0.000 0.810 212 A HN 0.568 nan 8.150 nan 0.000 0.446 213 Q N -0.268 119.466 119.800 -0.110 0.000 2.230 213 Q HA -0.021 4.319 4.340 -0.001 0.000 0.202 213 Q C 1.547 177.463 176.000 -0.140 0.000 0.963 213 Q CA 1.135 56.872 55.803 -0.110 0.000 0.866 213 Q CB -0.092 28.621 28.738 -0.042 0.000 0.931 213 Q HN 0.683 nan 8.270 nan 0.000 0.452 214 K N -0.134 120.168 120.400 -0.162 0.000 2.356 214 K HA 0.161 4.481 4.320 -0.001 0.000 0.195 214 K C 2.081 178.560 176.600 -0.202 0.000 1.037 214 K CA -0.096 56.102 56.287 -0.149 0.000 1.014 214 K CB 0.435 32.869 32.500 -0.110 0.000 0.815 214 K HN 0.129 nan 8.250 nan 0.000 0.507 215 L N 0.652 121.687 121.223 -0.314 0.000 1.976 215 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 215 L C 0.861 177.621 176.870 -0.182 0.000 1.071 215 L CA 0.956 55.615 54.840 -0.302 0.000 0.746 215 L CB -0.161 41.660 42.059 -0.397 0.000 0.890 215 L HN 0.147 nan 8.230 nan 0.000 0.432 216 C N -0.636 118.529 119.300 -0.225 0.000 2.441 216 C HA 0.321 4.780 4.460 -0.001 0.000 0.318 216 C C 1.291 176.091 174.990 -0.316 0.000 1.222 216 C CA -0.702 58.185 59.018 -0.218 0.000 1.474 216 C CB 1.345 28.876 27.740 -0.348 0.000 2.125 216 C HN 0.459 nan 8.230 nan 0.000 0.479 217 T N -1.704 112.810 114.554 -0.066 0.000 3.186 217 T HA 0.309 4.659 4.350 -0.001 0.000 0.257 217 T C -0.016 174.727 174.700 0.071 0.000 1.029 217 T CA -0.054 62.039 62.100 -0.012 0.000 0.916 217 T CB -0.408 68.494 68.868 0.057 0.000 1.041 217 T HN 0.581 nan 8.240 nan 0.000 0.562 218 F N 0.062 119.989 119.950 -0.038 0.000 2.671 218 F HA 0.861 5.386 4.527 -0.002 0.000 0.373 218 F C 0.314 176.097 175.800 -0.030 0.000 1.122 218 F CA -1.640 56.346 58.000 -0.023 0.000 1.082 218 F CB 0.255 39.245 39.000 -0.016 0.000 1.399 218 F HN 0.048 nan 8.300 nan 0.000 0.509 219 S N -0.776 115.029 115.700 0.175 0.000 3.678 219 S HA -0.164 4.305 4.470 -0.001 0.000 0.657 219 S C -0.705 173.893 174.600 -0.003 0.000 2.117 219 S CA 0.245 58.498 58.200 0.089 0.000 2.262 219 S CB -1.337 61.863 63.200 0.000 0.000 0.326 219 S HN 1.241 nan 8.310 nan 0.000 1.652 220 F N 0.412 120.276 119.950 -0.144 0.000 2.371 220 F HA 0.843 5.370 4.527 -0.000 0.000 0.329 220 F C -0.356 175.317 175.800 -0.212 0.000 1.107 220 F CA -1.178 56.721 58.000 -0.168 0.000 1.137 220 F CB 0.687 39.565 39.000 -0.203 0.000 1.214 220 F HN 0.522 nan 8.300 nan 0.000 0.536 221 L N 4.365 125.419 121.223 -0.283 0.000 2.505 221 L HA 0.589 4.929 4.340 -0.001 0.000 0.266 221 L C -1.648 175.179 176.870 -0.072 0.000 0.954 221 L CA -0.297 54.325 54.840 -0.363 0.000 0.852 221 L CB 1.768 43.662 42.059 -0.274 0.000 1.282 221 L HN 0.731 nan 8.230 nan 0.000 0.403 222 I N 4.675 125.219 120.570 -0.043 0.000 2.410 222 I HA 0.410 4.579 4.170 -0.001 0.000 0.286 222 I C -0.912 175.321 176.117 0.193 0.000 1.009 222 I CA -0.593 60.770 61.300 0.106 0.000 1.111 222 I CB 1.740 39.824 38.000 0.139 0.000 1.262 222 I HN 0.648 nan 8.210 nan 0.000 0.443 223 C N 7.397 126.843 119.300 0.243 0.000 2.316 223 C HA 0.579 5.038 4.460 -0.001 0.000 0.324 223 C C -0.415 174.732 174.990 0.261 0.000 1.226 223 C CA -0.408 58.782 59.018 0.287 0.000 1.450 223 C CB -0.003 27.838 27.740 0.168 0.000 2.123 223 C HN 0.835 nan 8.230 nan 0.000 0.454 224 K N 3.479 124.047 120.400 0.279 0.000 2.340 224 K HA 0.670 4.989 4.320 -0.001 0.000 0.244 224 K C 0.384 176.974 176.600 -0.018 0.000 0.973 224 K CA -0.441 55.886 56.287 0.067 0.000 0.828 224 K CB 1.962 34.403 32.500 -0.100 0.000 1.226 224 K HN 0.846 nan 8.250 nan 0.000 0.437 225 G N 0.379 109.109 108.800 -0.116 0.000 2.491 225 G HA2 0.300 4.260 3.960 -0.001 0.000 0.242 225 G HA3 0.300 4.260 3.960 -0.001 0.000 0.242 225 G C -0.558 174.113 174.900 -0.382 0.000 1.266 225 G CA -0.406 44.486 45.100 -0.346 0.000 0.844 225 G HN 0.243 nan 8.290 nan 0.000 0.571 226 V N 2.755 122.405 119.914 -0.440 0.000 2.370 226 V HA 0.175 4.295 4.120 -0.001 0.000 0.283 226 V C 0.415 176.353 176.094 -0.259 0.000 1.023 226 V CA -0.817 61.294 62.300 -0.316 0.000 0.857 226 V CB 1.447 33.111 31.823 -0.265 0.000 0.985 226 V HN 0.727 nan 8.190 nan 0.000 0.443 227 N N 2.754 121.338 118.700 -0.194 0.000 2.336 227 N HA 0.042 4.782 4.740 -0.001 0.000 0.177 227 N C 0.608 176.059 175.510 -0.097 0.000 1.018 227 N CA 0.764 53.728 53.050 -0.143 0.000 0.878 227 N CB 0.239 38.651 38.487 -0.125 0.000 0.997 227 N HN 0.498 nan 8.380 nan 0.000 0.433 228 K N 2.276 122.630 120.400 -0.077 0.000 2.457 228 K HA 0.206 4.526 4.320 -0.001 0.000 0.226 228 K C 0.394 176.877 176.600 -0.197 0.000 1.114 228 K CA -0.091 56.129 56.287 -0.111 0.000 1.089 228 K CB 0.556 33.015 32.500 -0.069 0.000 1.739 228 K HN 0.281 nan 8.250 nan 0.000 0.473 229 E N 0.541 120.659 120.200 -0.137 0.000 2.072 229 E HA -0.318 4.032 4.350 -0.001 0.000 0.218 229 E C 1.404 177.685 176.600 -0.531 0.000 1.051 229 E CA 1.911 58.258 56.400 -0.088 0.000 0.880 229 E CB -0.522 29.265 29.700 0.145 0.000 0.783 229 E HN 0.462 nan 8.360 nan 0.000 0.473 230 Y N 1.672 121.211 120.300 -1.269 0.000 2.014 230 Y HA -0.278 4.271 4.550 -0.001 0.000 0.272 230 Y C 2.219 177.677 175.900 -0.736 0.000 1.164 230 Y CA 1.767 59.039 58.100 -1.380 0.000 1.114 230 Y CB -0.662 37.231 38.460 -0.944 0.000 0.961 230 Y HN -0.013 nan 8.280 nan 0.000 0.489 231 L N -0.862 119.878 121.223 -0.804 0.000 2.042 231 L HA -0.289 4.051 4.340 -0.001 0.000 0.210 231 L C 2.555 178.637 176.870 -1.313 0.000 1.076 231 L CA 1.674 55.826 54.840 -1.147 0.000 0.749 231 L CB -0.631 40.734 42.059 -1.156 0.000 0.893 231 L HN 0.399 nan 8.230 nan 0.000 0.432 232 M N -0.242 118.788 119.600 -0.951 0.000 2.115 232 M HA -0.330 4.149 4.480 -0.001 0.000 0.258 232 M C 2.275 178.238 176.300 -0.562 0.000 1.071 232 M CA 2.103 57.106 55.300 -0.496 0.000 1.100 232 M CB -0.993 31.580 32.600 -0.044 0.000 1.292 232 M HN 0.217 nan 8.290 nan 0.000 0.415 233 Y N -0.259 119.538 120.300 -0.837 0.000 2.207 233 Y HA -0.193 4.356 4.550 -0.001 0.000 0.287 233 Y C 2.585 178.062 175.900 -0.705 0.000 1.156 233 Y CA 2.273 59.719 58.100 -1.091 0.000 1.182 233 Y CB -0.763 36.908 38.460 -1.315 0.000 0.979 233 Y HN 0.446 nan 8.280 nan 0.000 0.521 234 S N -0.196 115.036 115.700 -0.780 0.000 2.402 234 S HA -0.147 4.322 4.470 -0.001 0.000 0.229 234 S C 2.176 176.453 174.600 -0.539 0.000 1.021 234 S CA 1.048 58.820 58.200 -0.713 0.000 0.974 234 S CB -0.697 61.945 63.200 -0.931 0.000 0.800 234 S HN 0.635 nan 8.310 nan 0.000 0.484 235 A N 1.133 123.657 122.820 -0.492 0.000 1.968 235 A HA 0.196 4.516 4.320 -0.001 0.000 0.217 235 A C 2.034 179.496 177.584 -0.203 0.000 1.169 235 A CA 0.844 52.754 52.037 -0.212 0.000 0.638 235 A CB -0.589 18.411 19.000 -0.001 0.000 0.812 235 A HN 0.567 nan 8.150 nan 0.000 0.446 236 L N 0.270 121.165 121.223 -0.546 0.000 2.362 236 L HA -0.117 4.222 4.340 -0.001 0.000 0.219 236 L C 2.496 179.119 176.870 -0.411 0.000 1.134 236 L CA 1.546 55.958 54.840 -0.713 0.000 0.807 236 L CB -0.575 40.641 42.059 -1.404 0.000 0.927 236 L HN 0.626 nan 8.230 nan 0.000 0.447 237 T N -3.791 110.517 114.554 -0.409 0.000 3.065 237 T HA 0.119 4.468 4.350 -0.001 0.000 0.252 237 T C 0.955 175.599 174.700 -0.092 0.000 1.099 237 T CA -0.095 61.866 62.100 -0.232 0.000 1.063 237 T CB 0.158 68.835 68.868 -0.318 0.000 0.948 237 T HN 0.168 nan 8.240 nan 0.000 0.506 238 R N 1.269 121.730 120.500 -0.065 0.000 2.740 238 R HA 0.419 4.758 4.340 -0.001 0.000 0.282 238 R C -1.185 175.116 176.300 0.002 0.000 0.969 238 R CA -0.973 55.112 56.100 -0.025 0.000 0.918 238 R CB 1.055 31.332 30.300 -0.039 0.000 1.175 238 R HN 0.120 nan 8.270 nan 0.000 0.464 239 D N 2.617 122.983 120.400 -0.058 0.000 3.046 239 D HA -0.100 4.540 4.640 -0.001 0.000 0.213 239 D C -1.321 174.857 176.300 -0.204 0.000 1.074 239 D CA -0.026 53.889 54.000 -0.140 0.000 0.785 239 D CB 0.760 41.500 40.800 -0.100 0.000 1.160 239 D HN 0.232 nan 8.370 nan 0.000 0.524 240 P HA 0.115 nan 4.420 nan 0.000 0.257 240 P C -0.532 176.317 177.300 -0.751 0.000 1.281 240 P CA -0.035 62.672 63.100 -0.655 0.000 0.826 240 P CB 0.067 31.229 31.700 -0.897 0.000 1.237 241 F N -0.276 119.559 119.950 -0.191 0.000 2.408 241 F HA 0.631 5.157 4.527 -0.001 0.000 0.325 241 F C 1.115 176.861 175.800 -0.091 0.000 1.082 241 F CA -0.649 57.265 58.000 -0.143 0.000 1.032 241 F CB 0.942 39.858 39.000 -0.140 0.000 1.259 241 F HN -0.293 nan 8.300 nan 0.000 0.503 242 S N -0.291 115.528 115.700 0.199 0.000 2.547 242 S HA 0.597 5.067 4.470 -0.001 0.000 0.270 242 S C -1.624 173.104 174.600 0.214 0.000 1.150 242 S CA -0.714 57.564 58.200 0.129 0.000 0.850 242 S CB 1.454 64.688 63.200 0.057 0.000 1.118 242 S HN 0.304 nan 8.310 nan 0.000 0.461 243 V N 4.972 124.980 119.914 0.157 0.000 2.461 243 V HA 0.345 4.464 4.120 -0.001 0.000 0.275 243 V C 0.907 176.993 176.094 -0.013 0.000 1.047 243 V CA 0.099 62.453 62.300 0.089 0.000 0.955 243 V CB 0.878 32.753 31.823 0.085 0.000 0.988 243 V HN 0.870 nan 8.190 nan 0.000 0.471 244 I N 3.077 123.586 120.570 -0.102 0.000 2.429 244 I HA 0.109 4.278 4.170 -0.001 0.000 0.247 244 I C 0.946 176.974 176.117 -0.149 0.000 1.099 244 I CA 0.775 62.013 61.300 -0.104 0.000 1.422 244 I CB 0.336 38.270 38.000 -0.110 0.000 1.112 244 I HN 0.845 nan 8.210 nan 0.000 0.430 245 E N 1.115 121.167 120.200 -0.246 0.000 2.388 245 E HA 0.415 4.764 4.350 -0.001 0.000 0.280 245 E C -1.516 174.970 176.600 -0.190 0.000 1.019 245 E CA -0.920 55.342 56.400 -0.230 0.000 0.806 245 E CB 1.708 31.197 29.700 -0.351 0.000 1.246 245 E HN 0.191 nan 8.360 nan 0.000 0.443 246 E N 0.516 120.717 120.200 0.001 0.000 2.343 246 E HA 0.293 4.642 4.350 -0.001 0.000 0.278 246 E C -0.113 176.522 176.600 0.058 0.000 0.910 246 E CA -0.720 55.708 56.400 0.045 0.000 0.757 246 E CB 1.757 31.559 29.700 0.170 0.000 1.218 246 E HN 0.520 nan 8.360 nan 0.000 0.435 247 S N 1.945 117.580 115.700 -0.108 0.000 2.474 247 S HA -0.088 4.382 4.470 -0.001 0.000 0.235 247 S C 0.652 175.260 174.600 0.014 0.000 0.997 247 S CA 0.395 58.551 58.200 -0.073 0.000 0.949 247 S CB -0.139 62.934 63.200 -0.212 0.000 0.766 247 S HN 0.432 nan 8.310 nan 0.000 0.517 248 L N 2.337 123.619 121.223 0.098 0.000 2.372 248 L HA 0.580 4.920 4.340 -0.001 0.000 0.273 248 L C -2.953 174.052 176.870 0.225 0.000 0.989 248 L CA -2.354 52.615 54.840 0.216 0.000 0.841 248 L CB 1.519 43.818 42.059 0.399 0.000 1.225 248 L HN -0.176 nan 8.230 nan 0.000 0.414 249 P HA 0.250 nan 4.420 nan 0.000 0.263 249 P C 0.636 178.020 177.300 0.140 0.000 1.195 249 P CA 0.800 63.977 63.100 0.129 0.000 0.762 249 P CB 0.613 32.368 31.700 0.091 0.000 0.799 250 G N 2.823 111.715 108.800 0.153 0.000 2.143 250 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.248 250 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.248 250 G C 0.871 175.878 174.900 0.177 0.000 0.991 250 G CA 0.442 45.630 45.100 0.147 0.000 0.689 250 G HN 0.904 nan 8.290 nan 0.000 0.522 251 G N -0.495 108.468 108.800 0.271 0.000 2.667 251 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.379 251 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.379 251 G C 0.556 175.393 174.900 -0.105 0.000 1.236 251 G CA 1.087 46.352 45.100 0.275 0.000 0.946 251 G HN 1.471 nan 8.290 nan 0.000 0.573 252 L N -0.988 120.058 121.223 -0.294 0.000 2.256 252 L HA 0.846 5.185 4.340 -0.001 0.000 0.261 252 L C 0.226 177.053 176.870 -0.073 0.000 1.022 252 L CA -0.948 53.649 54.840 -0.406 0.000 0.828 252 L CB 2.250 43.794 42.059 -0.859 0.000 1.374 252 L HN 0.611 nan 8.230 nan 0.000 0.436 253 K N -0.566 119.762 120.400 -0.120 0.000 2.533 253 K HA 0.169 4.489 4.320 -0.001 0.000 0.284 253 K C 0.207 176.739 176.600 -0.113 0.000 1.025 253 K CA -0.734 55.506 56.287 -0.077 0.000 0.900 253 K CB 2.506 34.786 32.500 -0.366 0.000 1.519 253 K HN 0.597 nan 8.250 nan 0.000 0.432 254 E N 1.018 121.036 120.200 -0.302 0.000 2.070 254 E HA -0.290 4.059 4.350 -0.001 0.000 0.197 254 E C 1.521 177.943 176.600 -0.297 0.000 1.004 254 E CA 2.030 57.990 56.400 -0.733 0.000 0.805 254 E CB -0.084 29.145 29.700 -0.785 0.000 0.744 254 E HN 0.704 nan 8.360 nan 0.000 0.451 255 H N -0.594 118.404 119.070 -0.120 0.000 2.457 255 H HA -0.109 4.447 4.556 -0.001 0.000 0.297 255 H C 1.186 176.464 175.328 -0.082 0.000 1.092 255 H CA 1.140 57.136 56.048 -0.086 0.000 1.309 255 H CB -0.245 29.476 29.762 -0.068 0.000 1.382 255 H HN 0.208 nan 8.280 nan 0.000 0.535 256 D N 0.862 121.159 120.400 -0.171 0.000 2.263 256 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 256 D C 1.028 177.114 176.300 -0.356 0.000 0.971 256 D CA 0.710 54.565 54.000 -0.241 0.000 0.867 256 D CB -0.302 40.214 40.800 -0.474 0.000 0.929 256 D HN 0.448 nan 8.370 nan 0.000 0.492 257 F N 0.258 120.134 119.950 -0.123 0.000 2.693 257 F HA 0.150 4.677 4.527 -0.001 0.000 0.303 257 F C 1.285 177.043 175.800 -0.071 0.000 1.097 257 F CA -0.377 57.572 58.000 -0.085 0.000 1.330 257 F CB 0.157 39.112 39.000 -0.074 0.000 1.067 257 F HN -0.259 nan 8.300 nan 0.000 0.565 258 N N 1.236 119.971 118.700 0.058 0.000 2.495 258 N HA 0.167 4.907 4.740 -0.001 0.000 0.294 258 N C -1.089 174.427 175.510 0.010 0.000 1.276 258 N CA -0.824 52.244 53.050 0.030 0.000 0.973 258 N CB -0.103 38.398 38.487 0.023 0.000 1.143 258 N HN -0.113 nan 8.380 nan 0.000 0.589 259 P HA -0.220 nan 4.420 nan 0.000 0.223 259 P C -0.383 176.911 177.300 -0.010 0.000 0.816 259 P CA 1.902 65.000 63.100 -0.004 0.000 1.074 259 P CB 0.157 31.852 31.700 -0.008 0.000 0.700 260 E N 0.000 120.191 120.200 -0.015 0.000 2.725 260 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 260 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 260 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440