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 2ntc_1_B DATA FIRST_RESID 133 DATA SEQUENCE EDPKDFPSEL LSFLSHAVFS NRTLACFAIY TTKEKAALLY KKIMEKYSVT DATA SEQUENCE FISRHNSYNH NILFFLTPHR HRVSAINNYA QKLCTFSFLI CKGVNKEYLM DATA SEQUENCE YSALTRDPFS VIEESLPGGL KEHDFN 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 133 E HA 0.000 nan 4.350 nan 0.000 0.291 133 E C 0.000 176.396 176.600 -0.340 0.000 1.382 133 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 133 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 134 D N 2.954 123.021 120.400 -0.555 0.000 2.251 134 D HA -0.065 4.652 4.640 0.127 0.000 0.215 134 D C -1.587 174.326 176.300 -0.645 0.000 1.047 134 D CA 1.270 54.945 54.000 -0.542 0.000 0.920 134 D CB -0.946 39.673 40.800 -0.302 0.000 1.186 134 D HN -0.016 nan 8.370 nan 0.000 0.482 135 P HA 0.044 nan 4.420 nan 0.000 0.267 135 P C -0.001 177.094 177.300 -0.342 0.000 1.201 135 P CA 0.315 63.091 63.100 -0.539 0.000 0.775 135 P CB 0.457 31.797 31.700 -0.601 0.000 0.854 136 K N 0.755 121.074 120.400 -0.136 0.000 2.355 136 K HA 0.232 4.628 4.320 0.127 0.000 0.198 136 K C 0.103 176.717 176.600 0.023 0.000 1.039 136 K CA 0.404 56.658 56.287 -0.055 0.000 1.075 136 K CB 0.449 32.922 32.500 -0.046 0.000 0.870 136 K HN 0.473 nan 8.250 nan 0.000 0.540 137 D N -1.348 119.099 120.400 0.078 0.000 2.865 137 D HA 0.212 4.928 4.640 0.127 0.000 0.343 137 D C -1.199 175.264 176.300 0.271 0.000 1.372 137 D CA -0.667 53.428 54.000 0.159 0.000 0.862 137 D CB 0.397 41.294 40.800 0.161 0.000 1.425 137 D HN -0.258 nan 8.370 nan 0.000 0.501 138 F N 0.724 120.855 119.950 0.302 0.000 2.444 138 F HA 0.362 4.966 4.527 0.129 0.000 0.331 138 F C -1.297 174.602 175.800 0.165 0.000 1.167 138 F CA -0.864 57.255 58.000 0.200 0.000 1.262 138 F CB 0.193 39.236 39.000 0.072 0.000 1.196 138 F HN 0.005 nan 8.300 nan 0.000 0.583 139 P HA -0.019 nan 4.420 nan 0.000 0.266 139 P C 0.380 177.810 177.300 0.217 0.000 1.195 139 P CA 0.286 63.560 63.100 0.290 0.000 0.768 139 P CB 0.593 32.605 31.700 0.520 0.000 0.838 140 S N 2.303 118.079 115.700 0.126 0.000 2.400 140 S HA -0.214 4.332 4.470 0.127 0.000 0.232 140 S C 1.379 176.002 174.600 0.039 0.000 1.025 140 S CA 1.153 59.392 58.200 0.066 0.000 0.993 140 S CB -0.799 62.415 63.200 0.024 0.000 0.808 140 S HN 0.638 nan 8.310 nan 0.000 0.478 141 E N 1.691 121.951 120.200 0.099 0.000 2.478 141 E HA -0.000 4.426 4.350 0.127 0.000 0.198 141 E C 1.569 178.154 176.600 -0.024 0.000 1.046 141 E CA 0.487 56.927 56.400 0.067 0.000 0.870 141 E CB -0.401 29.403 29.700 0.173 0.000 0.818 141 E HN 0.633 nan 8.360 nan 0.000 0.527 142 L N 0.042 121.256 121.223 -0.014 0.000 2.638 142 L HA 0.197 4.613 4.340 0.127 0.000 0.232 142 L C 2.345 179.051 176.870 -0.272 0.000 1.099 142 L CA -0.151 54.620 54.840 -0.114 0.000 0.883 142 L CB -0.074 41.978 42.059 -0.012 0.000 1.136 142 L HN -0.009 nan 8.230 nan 0.000 0.492 143 L N 0.369 121.504 121.223 -0.148 0.000 2.079 143 L HA -0.218 4.198 4.340 0.127 0.000 0.210 143 L C 2.697 179.511 176.870 -0.093 0.000 1.081 143 L CA 1.712 56.535 54.840 -0.028 0.000 0.752 143 L CB -0.528 41.547 42.059 0.026 0.000 0.896 143 L HN 0.415 nan 8.230 nan 0.000 0.433 144 S N -0.557 114.920 115.700 -0.372 0.000 2.465 144 S HA -0.135 4.412 4.470 0.127 0.000 0.241 144 S C 1.441 175.882 174.600 -0.265 0.000 1.000 144 S CA 0.969 58.960 58.200 -0.349 0.000 0.964 144 S CB -0.503 62.422 63.200 -0.458 0.000 0.763 144 S HN 0.323 nan 8.310 nan 0.000 0.512 145 F N 1.199 121.101 119.950 -0.080 0.000 2.714 145 F HA 0.493 5.096 4.527 0.126 0.000 0.294 145 F C 0.950 176.631 175.800 -0.198 0.000 1.120 145 F CA -1.055 56.858 58.000 -0.146 0.000 1.398 145 F CB -0.467 38.418 39.000 -0.191 0.000 1.120 145 F HN 0.107 nan 8.300 nan 0.000 0.589 146 L N -0.579 120.572 121.223 -0.120 0.000 2.416 146 L HA 0.435 4.851 4.340 0.127 0.000 0.262 146 L C 0.619 177.193 176.870 -0.493 0.000 1.093 146 L CA -0.868 53.790 54.840 -0.303 0.000 0.801 146 L CB 1.287 43.139 42.059 -0.345 0.000 1.191 146 L HN -0.123 nan 8.230 nan 0.000 0.459 147 S N -1.120 114.318 115.700 -0.437 0.000 2.525 147 S HA 0.354 4.900 4.470 0.127 0.000 0.290 147 S C 0.159 174.481 174.600 -0.463 0.000 1.152 147 S CA -0.585 57.373 58.200 -0.403 0.000 1.072 147 S CB 0.653 63.745 63.200 -0.179 0.000 1.027 147 S HN 0.637 nan 8.310 nan 0.000 0.500 148 H N 2.438 121.521 119.070 0.022 0.000 2.893 148 H HA 0.355 4.986 4.556 0.126 0.000 0.270 148 H C 1.109 176.456 175.328 0.032 0.000 1.095 148 H CA 0.308 56.377 56.048 0.034 0.000 1.186 148 H CB -0.236 29.545 29.762 0.033 0.000 1.562 148 H HN 0.794 nan 8.280 nan 0.000 0.536 149 A N 1.483 124.359 122.820 0.094 0.000 2.622 149 A HA 0.006 4.403 4.320 0.127 0.000 0.235 149 A C 1.422 179.026 177.584 0.033 0.000 1.013 149 A CA 0.959 53.042 52.037 0.078 0.000 0.765 149 A CB 0.184 19.216 19.000 0.053 0.000 0.921 149 A HN 0.271 nan 8.150 nan 0.000 0.506 150 V N 2.102 122.008 119.914 -0.014 0.000 3.539 150 V HA 0.308 4.504 4.120 0.127 0.000 0.262 150 V C 0.515 176.336 176.094 -0.456 0.000 1.381 150 V CA 0.725 62.867 62.300 -0.263 0.000 1.060 150 V CB -0.042 31.544 31.823 -0.395 0.000 0.842 150 V HN 0.791 nan 8.190 nan 0.000 0.445 151 F N 0.476 120.452 119.950 0.044 0.000 2.698 151 F HA 0.521 5.126 4.527 0.130 0.000 0.304 151 F C 0.846 176.667 175.800 0.034 0.000 1.108 151 F CA -0.041 57.980 58.000 0.036 0.000 1.263 151 F CB 0.747 39.766 39.000 0.031 0.000 1.013 151 F HN 0.035 nan 8.300 nan 0.000 0.532 152 S N 0.401 116.183 115.700 0.138 0.000 2.462 152 S HA 0.278 4.824 4.470 0.127 0.000 0.294 152 S C 0.911 175.557 174.600 0.077 0.000 1.144 152 S CA -0.544 57.718 58.200 0.104 0.000 1.088 152 S CB 0.509 63.757 63.200 0.080 0.000 1.009 152 S HN 0.186 nan 8.310 nan 0.000 0.484 153 N N 2.826 121.570 118.700 0.073 0.000 2.383 153 N HA 0.059 4.876 4.740 0.127 0.000 0.192 153 N C 0.393 175.937 175.510 0.056 0.000 1.141 153 N CA 0.048 53.136 53.050 0.062 0.000 0.851 153 N CB -0.028 38.495 38.487 0.059 0.000 0.976 153 N HN 0.544 nan 8.380 nan 0.000 0.465 154 R N 1.305 121.837 120.500 0.053 0.000 2.679 154 R HA 0.047 4.463 4.340 0.127 0.000 0.268 154 R C 0.096 176.430 176.300 0.056 0.000 1.044 154 R CA 0.420 56.546 56.100 0.043 0.000 1.105 154 R CB 0.416 30.734 30.300 0.030 0.000 0.989 154 R HN 0.082 nan 8.270 nan 0.000 0.447 155 T N 1.312 115.896 114.554 0.049 0.000 2.918 155 T HA 0.597 5.024 4.350 0.127 0.000 0.286 155 T C 0.032 174.752 174.700 0.033 0.000 1.026 155 T CA -0.951 61.196 62.100 0.078 0.000 1.031 155 T CB 1.358 70.268 68.868 0.070 0.000 1.046 155 T HN 0.347 nan 8.240 nan 0.000 0.479 156 L N 0.569 121.826 121.223 0.057 0.000 2.257 156 L HA 0.771 5.187 4.340 0.127 0.000 0.257 156 L C 0.631 177.386 176.870 -0.193 0.000 1.033 156 L CA -1.518 53.224 54.840 -0.163 0.000 0.835 156 L CB 1.992 43.805 42.059 -0.410 0.000 1.398 156 L HN 0.881 nan 8.230 nan 0.000 0.429 157 A N -0.342 122.261 122.820 -0.361 0.000 2.545 157 A HA 0.297 4.693 4.320 0.127 0.000 0.263 157 A C -0.210 177.085 177.584 -0.482 0.000 1.202 157 A CA -0.116 51.767 52.037 -0.257 0.000 0.959 157 A CB 0.075 19.011 19.000 -0.108 0.000 1.124 157 A HN 0.528 nan 8.150 nan 0.000 0.543 158 C N 0.034 118.762 119.300 -0.954 0.000 2.482 158 C HA 0.849 5.386 4.460 0.127 0.000 0.317 158 C C -1.622 172.599 174.990 -1.281 0.000 1.197 158 C CA -0.880 57.607 59.018 -0.884 0.000 1.432 158 C CB -0.046 27.414 27.740 -0.467 0.000 2.062 158 C HN 0.352 nan 8.230 nan 0.000 0.471 159 F N 3.498 122.966 119.950 -0.803 0.000 2.626 159 F HA 0.809 5.414 4.527 0.130 0.000 0.311 159 F C 0.255 175.638 175.800 -0.694 0.000 1.088 159 F CA -0.500 57.072 58.000 -0.712 0.000 0.949 159 F CB 1.673 40.233 39.000 -0.735 0.000 1.322 159 F HN 0.765 nan 8.300 nan 0.000 0.461 160 A N 1.712 124.480 122.820 -0.088 0.000 2.454 160 A HA 0.944 5.341 4.320 0.127 0.000 0.302 160 A C -1.458 176.401 177.584 0.459 0.000 1.079 160 A CA -0.677 51.436 52.037 0.126 0.000 0.731 160 A CB 1.485 20.480 19.000 -0.009 0.000 1.299 160 A HN 0.723 nan 8.150 nan 0.000 0.413 161 I N 1.091 122.005 120.570 0.572 0.000 2.619 161 I HA 0.309 4.555 4.170 0.127 0.000 0.292 161 I C -1.679 174.701 176.117 0.439 0.000 1.100 161 I CA -0.567 61.031 61.300 0.496 0.000 1.043 161 I CB 2.192 40.410 38.000 0.363 0.000 1.239 161 I HN 0.675 nan 8.210 nan 0.000 0.420 162 Y N 4.812 125.083 120.300 -0.048 0.000 2.335 162 Y HA 0.714 5.341 4.550 0.128 0.000 0.338 162 Y C -0.038 175.601 175.900 -0.436 0.000 0.977 162 Y CA -0.600 57.376 58.100 -0.207 0.000 1.114 162 Y CB 1.616 39.729 38.460 -0.579 0.000 1.182 162 Y HN 0.651 nan 8.280 nan 0.000 0.463 163 T N 2.149 116.557 114.554 -0.242 0.000 2.658 163 T HA 0.352 4.778 4.350 0.127 0.000 0.305 163 T C -0.786 173.706 174.700 -0.347 0.000 1.551 163 T CA -0.136 61.459 62.100 -0.842 0.000 0.985 163 T CB 0.464 69.032 68.868 -0.500 0.000 1.731 163 T HN 0.662 nan 8.240 nan 0.000 0.486 164 T N 0.505 114.888 114.554 -0.285 0.000 2.748 164 T HA 0.270 4.696 4.350 0.127 0.000 0.304 164 T C 1.442 176.224 174.700 0.136 0.000 1.041 164 T CA 0.065 62.225 62.100 0.100 0.000 1.033 164 T CB 0.574 69.515 68.868 0.121 0.000 0.995 164 T HN 0.821 nan 8.240 nan 0.000 0.536 165 K N 0.673 121.192 120.400 0.199 0.000 2.034 165 K HA -0.265 4.132 4.320 0.127 0.000 0.214 165 K C 1.833 178.483 176.600 0.084 0.000 1.051 165 K CA 2.248 58.617 56.287 0.137 0.000 0.931 165 K CB -0.398 32.176 32.500 0.124 0.000 0.715 165 K HN 0.687 nan 8.250 nan 0.000 0.446 166 E N 0.563 120.806 120.200 0.072 0.000 2.110 166 E HA -0.120 4.306 4.350 0.127 0.000 0.193 166 E C 2.008 178.627 176.600 0.032 0.000 0.988 166 E CA 1.232 57.659 56.400 0.045 0.000 0.804 166 E CB 0.049 29.774 29.700 0.041 0.000 0.745 166 E HN 0.257 nan 8.360 nan 0.000 0.458 167 K N 0.186 120.598 120.400 0.020 0.000 2.103 167 K HA 0.112 4.508 4.320 0.127 0.000 0.204 167 K C 2.031 178.645 176.600 0.023 0.000 1.052 167 K CA 1.120 57.405 56.287 -0.003 0.000 0.945 167 K CB -0.544 31.920 32.500 -0.060 0.000 0.722 167 K HN 0.147 nan 8.250 nan 0.000 0.443 168 A N 1.686 124.536 122.820 0.050 0.000 1.873 168 A HA -0.057 4.339 4.320 0.127 0.000 0.215 168 A C 2.444 180.097 177.584 0.114 0.000 1.186 168 A CA 2.062 54.161 52.037 0.104 0.000 0.616 168 A CB -0.725 18.358 19.000 0.138 0.000 0.823 168 A HN 0.267 nan 8.150 nan 0.000 0.442 169 A N -0.332 122.529 122.820 0.069 0.000 1.917 169 A HA -0.144 4.253 4.320 0.127 0.000 0.219 169 A C 2.240 179.880 177.584 0.092 0.000 1.182 169 A CA 1.678 53.740 52.037 0.042 0.000 0.633 169 A CB -0.609 18.397 19.000 0.010 0.000 0.819 169 A HN 0.609 nan 8.150 nan 0.000 0.448 170 L N -0.965 120.302 121.223 0.073 0.000 2.109 170 L HA -0.012 4.404 4.340 0.127 0.000 0.207 170 L C 2.264 179.180 176.870 0.076 0.000 1.086 170 L CA 1.103 55.980 54.840 0.063 0.000 0.760 170 L CB -0.169 41.906 42.059 0.027 0.000 0.910 170 L HN 0.407 nan 8.230 nan 0.000 0.437 171 L N -1.476 119.796 121.223 0.081 0.000 2.240 171 L HA -0.206 4.210 4.340 0.127 0.000 0.211 171 L C 2.366 179.279 176.870 0.071 0.000 1.106 171 L CA 0.636 55.519 54.840 0.071 0.000 0.793 171 L CB -0.528 41.571 42.059 0.066 0.000 0.927 171 L HN 0.288 nan 8.230 nan 0.000 0.446 172 Y N 1.741 122.037 120.300 -0.007 0.000 2.030 172 Y HA -0.438 4.188 4.550 0.126 0.000 0.274 172 Y C 2.804 178.672 175.900 -0.054 0.000 1.153 172 Y CA 2.985 61.067 58.100 -0.030 0.000 1.115 172 Y CB -0.478 37.975 38.460 -0.012 0.000 0.969 172 Y HN 0.068 nan 8.280 nan 0.000 0.488 173 K N 0.669 121.161 120.400 0.153 0.000 2.032 173 K HA -0.169 4.228 4.320 0.127 0.000 0.209 173 K C 2.017 178.588 176.600 -0.049 0.000 1.048 173 K CA 2.107 58.417 56.287 0.037 0.000 0.927 173 K CB -0.765 31.789 32.500 0.090 0.000 0.712 173 K HN 0.417 nan 8.250 nan 0.000 0.441 174 K N -0.428 119.968 120.400 -0.007 0.000 2.243 174 K HA 0.187 4.583 4.320 0.127 0.000 0.201 174 K C 2.078 178.663 176.600 -0.026 0.000 1.051 174 K CA 0.733 57.031 56.287 0.018 0.000 0.970 174 K CB 0.049 32.605 32.500 0.092 0.000 0.755 174 K HN 0.351 nan 8.250 nan 0.000 0.465 175 I N 1.176 121.696 120.570 -0.083 0.000 2.353 175 I HA -0.201 4.045 4.170 0.127 0.000 0.248 175 I C 2.520 178.463 176.117 -0.291 0.000 1.119 175 I CA 0.871 62.045 61.300 -0.209 0.000 1.417 175 I CB -0.415 37.333 38.000 -0.421 0.000 1.078 175 I HN 0.206 nan 8.210 nan 0.000 0.421 176 M N 1.156 120.573 119.600 -0.304 0.000 2.099 176 M HA -0.224 4.332 4.480 0.127 0.000 0.262 176 M C 2.068 178.246 176.300 -0.203 0.000 1.067 176 M CA 1.908 57.042 55.300 -0.277 0.000 1.124 176 M CB -0.108 32.280 32.600 -0.353 0.000 1.353 176 M HN 0.101 nan 8.290 nan 0.000 0.410 177 E N 0.314 120.405 120.200 -0.182 0.000 2.058 177 E HA -0.264 4.162 4.350 0.127 0.000 0.194 177 E C 1.978 178.441 176.600 -0.228 0.000 0.997 177 E CA 1.591 57.896 56.400 -0.158 0.000 0.801 177 E CB -0.130 29.500 29.700 -0.117 0.000 0.746 177 E HN 0.330 nan 8.360 nan 0.000 0.450 178 K N 0.345 120.536 120.400 -0.349 0.000 2.001 178 K HA -0.143 4.253 4.320 0.127 0.000 0.208 178 K C 1.306 177.482 176.600 -0.706 0.000 1.048 178 K CA 1.523 57.423 56.287 -0.645 0.000 0.932 178 K CB -0.280 31.559 32.500 -1.100 0.000 0.715 178 K HN 0.140 nan 8.250 nan 0.000 0.437 179 Y N 1.060 121.175 120.300 -0.308 0.000 2.458 179 Y HA 0.196 4.820 4.550 0.124 0.000 0.256 179 Y C 0.212 176.051 175.900 -0.101 0.000 1.159 179 Y CA 0.401 58.379 58.100 -0.204 0.000 1.261 179 Y CB -0.161 38.153 38.460 -0.243 0.000 1.119 179 Y HN 0.226 nan 8.280 nan 0.000 0.524 180 S N -0.341 115.326 115.700 -0.055 0.000 3.447 180 S HA -0.189 4.357 4.470 0.127 0.000 0.371 180 S C 0.009 174.595 174.600 -0.024 0.000 0.951 180 S CA -0.025 58.142 58.200 -0.055 0.000 1.269 180 S CB -2.922 60.248 63.200 -0.050 0.000 0.919 180 S HN 0.517 nan 8.310 nan 0.000 0.516 181 V N -0.745 119.156 119.914 -0.023 0.000 2.814 181 V HA 0.362 4.558 4.120 0.127 0.000 0.307 181 V C 1.778 177.877 176.094 0.009 0.000 1.089 181 V CA 0.681 62.995 62.300 0.024 0.000 1.212 181 V CB 0.599 32.416 31.823 -0.010 0.000 0.912 181 V HN 1.005 nan 8.190 nan 0.000 0.497 182 T N 3.021 117.600 114.554 0.041 0.000 2.995 182 T HA 0.087 4.513 4.350 0.127 0.000 0.269 182 T C 0.033 174.814 174.700 0.136 0.000 1.091 182 T CA 1.221 63.345 62.100 0.041 0.000 1.128 182 T CB -0.552 68.318 68.868 0.003 0.000 0.891 182 T HN 0.946 nan 8.240 nan 0.000 0.492 183 F N -0.357 119.585 119.950 -0.012 0.000 2.708 183 F HA 0.597 5.201 4.527 0.127 0.000 0.309 183 F C -2.129 173.727 175.800 0.094 0.000 1.120 183 F CA -1.620 56.392 58.000 0.020 0.000 0.978 183 F CB 1.352 40.350 39.000 -0.004 0.000 1.283 183 F HN 0.000 nan 8.300 nan 0.000 0.439 184 I N 4.476 124.605 120.570 -0.736 0.000 2.680 184 I HA 0.627 4.873 4.170 0.127 0.000 0.291 184 I C -1.630 174.213 176.117 -0.457 0.000 1.244 184 I CA -0.028 61.049 61.300 -0.372 0.000 1.042 184 I CB 1.858 39.647 38.000 -0.353 0.000 1.277 184 I HN 0.741 nan 8.210 nan 0.000 0.423 185 S N 6.618 122.381 115.700 0.105 0.000 2.599 185 S HA 0.736 5.282 4.470 0.127 0.000 0.294 185 S C -0.873 173.897 174.600 0.283 0.000 1.094 185 S CA -0.875 57.460 58.200 0.224 0.000 0.931 185 S CB 2.268 65.716 63.200 0.413 0.000 1.093 185 S HN 0.813 nan 8.310 nan 0.000 0.488 186 R N 1.176 121.676 120.500 0.001 0.000 2.561 186 R HA 0.525 4.941 4.340 0.127 0.000 0.297 186 R C -1.308 174.863 176.300 -0.215 0.000 0.969 186 R CA -0.457 55.660 56.100 0.027 0.000 0.879 186 R CB 0.940 31.249 30.300 0.015 0.000 1.178 186 R HN 0.924 nan 8.270 nan 0.000 0.445 187 H N 2.111 121.282 119.070 0.170 0.000 2.821 187 H HA 0.249 4.881 4.556 0.126 0.000 0.373 187 H C -0.661 174.772 175.328 0.176 0.000 1.165 187 H CA -1.161 54.972 56.048 0.141 0.000 1.154 187 H CB 1.824 31.649 29.762 0.105 0.000 1.765 187 H HN 0.477 nan 8.280 nan 0.000 0.549 188 N N 1.215 120.084 118.700 0.282 0.000 2.468 188 N HA -0.004 4.813 4.740 0.127 0.000 0.265 188 N C -0.384 175.324 175.510 0.330 0.000 1.199 188 N CA 0.364 53.561 53.050 0.244 0.000 0.928 188 N CB 0.882 39.451 38.487 0.137 0.000 1.059 188 N HN 0.465 nan 8.380 nan 0.000 0.467 189 S N 3.822 119.738 115.700 0.359 0.000 2.620 189 S HA 0.237 4.783 4.470 0.127 0.000 0.244 189 S C -1.333 173.544 174.600 0.461 0.000 1.192 189 S CA -0.519 57.952 58.200 0.451 0.000 1.148 189 S CB -0.348 63.195 63.200 0.572 0.000 1.106 189 S HN 0.478 nan 8.310 nan 0.000 0.474 190 Y N 4.253 124.668 120.300 0.191 0.000 2.951 190 Y HA -0.284 4.342 4.550 0.127 0.000 0.173 190 Y C 1.115 177.049 175.900 0.057 0.000 1.593 190 Y CA 1.032 59.203 58.100 0.118 0.000 0.902 190 Y CB -1.802 36.767 38.460 0.182 0.000 1.452 190 Y HN 0.939 nan 8.280 nan 0.000 0.358 191 N N -1.687 117.054 118.700 0.067 0.000 2.927 191 N HA -0.271 4.546 4.740 0.127 0.000 0.215 191 N C 0.306 175.640 175.510 -0.293 0.000 0.868 191 N CA 2.168 55.106 53.050 -0.187 0.000 1.075 191 N CB -0.730 37.506 38.487 -0.418 0.000 0.989 191 N HN 0.855 nan 8.380 nan 0.000 0.609 192 H N -0.669 118.570 119.070 0.281 0.000 3.690 192 H HA 0.589 5.223 4.556 0.130 0.000 0.330 192 H C -0.251 175.297 175.328 0.368 0.000 1.693 192 H CA -0.666 55.572 56.048 0.317 0.000 1.349 192 H CB 0.994 30.972 29.762 0.360 0.000 1.539 192 H HN -0.020 nan 8.280 nan 0.000 0.757 193 N N -0.028 119.014 118.700 0.571 0.000 2.229 193 N HA 0.447 5.263 4.740 0.127 0.000 0.298 193 N C -1.485 174.336 175.510 0.520 0.000 1.114 193 N CA -0.435 52.880 53.050 0.443 0.000 0.776 193 N CB 2.438 41.100 38.487 0.291 0.000 1.501 193 N HN 0.183 nan 8.380 nan 0.000 0.474 194 I N 2.088 122.915 120.570 0.428 0.000 2.530 194 I HA 0.387 4.633 4.170 0.127 0.000 0.297 194 I C -0.711 175.675 176.117 0.449 0.000 1.011 194 I CA -0.654 60.886 61.300 0.400 0.000 1.107 194 I CB 1.989 40.131 38.000 0.237 0.000 1.285 194 I HN 0.266 nan 8.210 nan 0.000 0.436 195 L N 5.933 127.434 121.223 0.462 0.000 2.305 195 L HA 0.469 4.885 4.340 0.127 0.000 0.284 195 L C -1.090 176.132 176.870 0.585 0.000 1.013 195 L CA -0.550 54.599 54.840 0.516 0.000 0.819 195 L CB 1.622 43.950 42.059 0.448 0.000 1.227 195 L HN 0.443 nan 8.230 nan 0.000 0.417 196 F N 5.900 126.132 119.950 0.471 0.000 2.495 196 F HA 0.758 5.361 4.527 0.127 0.000 0.327 196 F C -0.936 175.144 175.800 0.467 0.000 1.103 196 F CA -0.805 57.407 58.000 0.353 0.000 0.949 196 F CB 1.337 40.544 39.000 0.344 0.000 1.142 196 F HN 0.295 nan 8.300 nan 0.000 0.457 197 F N 4.245 123.893 119.950 -0.502 0.000 2.703 197 F HA 0.711 5.313 4.527 0.125 0.000 0.308 197 F C -2.601 173.010 175.800 -0.315 0.000 1.126 197 F CA -1.498 56.338 58.000 -0.274 0.000 0.959 197 F CB 1.049 40.008 39.000 -0.068 0.000 1.297 197 F HN 0.385 nan 8.300 nan 0.000 0.441 198 L N 2.259 123.520 121.223 0.063 0.000 2.365 198 L HA 0.787 5.203 4.340 0.127 0.000 0.273 198 L C -0.328 176.653 176.870 0.184 0.000 1.000 198 L CA -0.768 54.080 54.840 0.013 0.000 0.819 198 L CB 2.585 44.643 42.059 -0.003 0.000 1.284 198 L HN 0.931 nan 8.230 nan 0.000 0.418 199 T N -1.691 112.977 114.554 0.190 0.000 2.855 199 T HA 0.468 4.895 4.350 0.127 0.000 0.281 199 T C -2.018 172.714 174.700 0.054 0.000 1.007 199 T CA -1.913 60.320 62.100 0.222 0.000 1.009 199 T CB 1.995 71.125 68.868 0.436 0.000 0.983 199 T HN 0.368 nan 8.240 nan 0.000 0.455 200 P HA 0.017 nan 4.420 nan 0.000 0.222 200 P C 0.097 177.215 177.300 -0.303 0.000 1.153 200 P CA 0.938 63.908 63.100 -0.217 0.000 0.798 200 P CB 0.090 31.580 31.700 -0.351 0.000 0.796 201 H N -0.522 118.538 119.070 -0.017 0.000 2.693 201 H HA 0.459 5.091 4.556 0.126 0.000 0.348 201 H C 0.374 175.503 175.328 -0.332 0.000 1.222 201 H CA -0.837 55.126 56.048 -0.142 0.000 1.270 201 H CB 0.981 30.664 29.762 -0.132 0.000 1.798 201 H HN -0.160 nan 8.280 nan 0.000 0.592 202 R N 1.043 121.431 120.500 -0.186 0.000 2.308 202 R HA 0.295 4.711 4.340 0.127 0.000 0.305 202 R C -0.362 175.724 176.300 -0.356 0.000 1.053 202 R CA -0.399 55.587 56.100 -0.190 0.000 0.957 202 R CB 0.551 30.817 30.300 -0.057 0.000 1.022 202 R HN 0.532 nan 8.270 nan 0.000 0.461 203 H N 1.608 120.819 119.070 0.234 0.000 2.797 203 H HA 0.343 4.976 4.556 0.128 0.000 0.372 203 H C -0.158 175.282 175.328 0.186 0.000 1.168 203 H CA -0.900 55.231 56.048 0.137 0.000 1.163 203 H CB 1.582 31.279 29.762 -0.107 0.000 1.778 203 H HN 0.290 nan 8.280 nan 0.000 0.551 204 R N 0.624 121.251 120.500 0.211 0.000 2.490 204 R HA 0.109 4.526 4.340 0.127 0.000 0.280 204 R C 1.104 177.476 176.300 0.121 0.000 1.077 204 R CA -0.279 55.916 56.100 0.158 0.000 1.065 204 R CB 1.106 31.465 30.300 0.097 0.000 1.003 204 R HN 0.319 nan 8.270 nan 0.000 0.470 205 V N 1.930 121.959 119.914 0.191 0.000 2.380 205 V HA -0.315 3.881 4.120 0.127 0.000 0.251 205 V C 2.221 178.327 176.094 0.020 0.000 1.063 205 V CA 2.419 64.797 62.300 0.131 0.000 1.055 205 V CB -0.584 31.345 31.823 0.176 0.000 0.657 205 V HN 0.913 nan 8.190 nan 0.000 0.455 206 S N 1.008 116.729 115.700 0.035 0.000 2.382 206 S HA -0.148 4.398 4.470 0.127 0.000 0.228 206 S C 2.151 176.759 174.600 0.014 0.000 1.027 206 S CA 1.214 59.428 58.200 0.023 0.000 0.991 206 S CB -0.626 62.590 63.200 0.026 0.000 0.823 206 S HN 0.611 nan 8.310 nan 0.000 0.469 207 A N 2.927 125.750 122.820 0.004 0.000 1.851 207 A HA -0.022 4.374 4.320 0.127 0.000 0.216 207 A C 2.237 179.800 177.584 -0.034 0.000 1.195 207 A CA 1.688 53.725 52.037 0.001 0.000 0.622 207 A CB -0.898 18.102 19.000 0.000 0.000 0.831 207 A HN 0.484 nan 8.150 nan 0.000 0.444 208 I N 0.320 120.760 120.570 -0.216 0.000 2.264 208 I HA -0.244 4.002 4.170 0.127 0.000 0.248 208 I C 2.224 178.346 176.117 0.009 0.000 1.111 208 I CA 2.125 63.271 61.300 -0.257 0.000 1.382 208 I CB -1.732 35.892 38.000 -0.627 0.000 1.060 208 I HN 0.492 nan 8.210 nan 0.000 0.418 209 N N 1.395 120.097 118.700 0.004 0.000 2.109 209 N HA -0.144 4.672 4.740 0.127 0.000 0.188 209 N C 1.555 177.090 175.510 0.042 0.000 1.034 209 N CA 1.280 54.352 53.050 0.037 0.000 0.846 209 N CB -0.039 38.466 38.487 0.030 0.000 1.010 209 N HN 0.185 nan 8.380 nan 0.000 0.425 210 N N -0.361 118.369 118.700 0.049 0.000 2.137 210 N HA -0.213 4.603 4.740 0.127 0.000 0.190 210 N C 1.422 176.976 175.510 0.073 0.000 1.017 210 N CA 0.914 53.995 53.050 0.053 0.000 0.859 210 N CB -0.628 37.893 38.487 0.057 0.000 1.002 210 N HN 0.427 nan 8.380 nan 0.000 0.428 211 Y N 1.371 121.679 120.300 0.013 0.000 2.133 211 Y HA -0.074 4.555 4.550 0.132 0.000 0.287 211 Y C 2.327 178.232 175.900 0.008 0.000 1.134 211 Y CA 1.797 59.907 58.100 0.017 0.000 1.133 211 Y CB -0.621 37.881 38.460 0.071 0.000 0.987 211 Y HN 0.070 nan 8.280 nan 0.000 0.502 212 A N 0.042 122.859 122.820 -0.005 0.000 1.972 212 A HA -0.195 4.201 4.320 0.127 0.000 0.219 212 A C 2.041 179.550 177.584 -0.126 0.000 1.169 212 A CA 1.607 53.594 52.037 -0.084 0.000 0.635 212 A CB -0.574 18.458 19.000 0.054 0.000 0.810 212 A HN 0.543 nan 8.150 nan 0.000 0.446 213 Q N 0.162 119.915 119.800 -0.079 0.000 2.084 213 Q HA -0.146 4.270 4.340 0.127 0.000 0.202 213 Q C 1.741 177.701 176.000 -0.066 0.000 0.978 213 Q CA 1.747 57.515 55.803 -0.058 0.000 0.844 213 Q CB -0.443 28.279 28.738 -0.027 0.000 0.898 213 Q HN 0.722 nan 8.270 nan 0.000 0.426 214 K N 0.045 120.370 120.400 -0.125 0.000 2.519 214 K HA -0.074 4.322 4.320 0.127 0.000 0.196 214 K C 0.910 177.409 176.600 -0.168 0.000 1.041 214 K CA 0.446 56.652 56.287 -0.136 0.000 0.954 214 K CB 0.110 32.507 32.500 -0.171 0.000 0.774 214 K HN 0.040 nan 8.250 nan 0.000 0.480 215 L N -0.307 120.796 121.223 -0.201 0.000 2.910 215 L HA 0.139 4.555 4.340 0.127 0.000 0.252 215 L C -0.524 176.298 176.870 -0.080 0.000 1.195 215 L CA -0.154 54.592 54.840 -0.158 0.000 1.003 215 L CB 0.722 42.650 42.059 -0.219 0.000 1.328 215 L HN 0.019 nan 8.230 nan 0.000 0.540 216 C N 0.266 119.543 119.300 -0.039 0.000 2.411 216 C HA 0.716 5.252 4.460 0.127 0.000 0.330 216 C C 0.557 175.605 174.990 0.097 0.000 1.224 216 C CA -0.990 58.044 59.018 0.027 0.000 1.770 216 C CB 0.900 28.654 27.740 0.024 0.000 2.297 216 C HN 0.673 nan 8.230 nan 0.000 0.507 217 T N -0.487 114.124 114.554 0.094 0.000 0.844 217 T HA -0.215 4.211 4.350 0.127 0.000 0.740 217 T C -0.384 174.487 174.700 0.285 0.000 0.987 217 T CA -0.214 61.954 62.100 0.114 0.000 3.913 217 T CB -1.220 67.678 68.868 0.050 0.000 2.211 217 T HN 0.570 nan 8.240 nan 0.000 0.385 218 F N 2.811 122.752 119.950 -0.014 0.000 2.763 218 F HA 0.353 4.879 4.527 -0.002 0.000 0.309 218 F C 1.780 177.588 175.800 0.012 0.000 1.267 218 F CA -0.125 57.873 58.000 -0.004 0.000 1.417 218 F CB -1.067 37.932 39.000 -0.002 0.000 1.223 218 F HN 0.875 nan 8.300 nan 0.000 0.539 219 S N 0.958 116.753 115.700 0.159 0.000 2.585 219 S HA 0.342 4.889 4.470 0.127 0.000 0.273 219 S C -0.009 174.618 174.600 0.045 0.000 1.339 219 S CA -0.721 57.537 58.200 0.096 0.000 1.028 219 S CB 0.373 63.599 63.200 0.042 0.000 0.906 219 S HN 0.216 nan 8.310 nan 0.000 0.528 220 F N 3.217 123.085 119.950 -0.136 0.000 2.380 220 F HA 0.734 5.334 4.527 0.122 0.000 0.325 220 F C -0.676 175.020 175.800 -0.173 0.000 1.136 220 F CA -1.236 56.653 58.000 -0.186 0.000 1.171 220 F CB 0.297 39.148 39.000 -0.249 0.000 1.230 220 F HN 0.464 nan 8.300 nan 0.000 0.554 221 L N 4.352 125.376 121.223 -0.333 0.000 2.676 221 L HA 0.425 4.841 4.340 0.127 0.000 0.262 221 L C -1.662 175.127 176.870 -0.133 0.000 0.965 221 L CA -0.417 54.214 54.840 -0.348 0.000 0.920 221 L CB 1.104 43.035 42.059 -0.213 0.000 1.260 221 L HN 0.697 nan 8.230 nan 0.000 0.422 222 I N 3.995 124.487 120.570 -0.129 0.000 2.331 222 I HA 0.344 4.590 4.170 0.127 0.000 0.292 222 I C -0.236 175.929 176.117 0.080 0.000 0.998 222 I CA -0.104 61.171 61.300 -0.042 0.000 1.267 222 I CB 1.471 39.365 38.000 -0.176 0.000 1.386 222 I HN 0.505 nan 8.210 nan 0.000 0.476 223 C N 7.363 126.782 119.300 0.199 0.000 2.364 223 C HA 0.674 5.210 4.460 0.127 0.000 0.324 223 C C -0.523 174.659 174.990 0.320 0.000 1.234 223 C CA -0.535 58.654 59.018 0.285 0.000 1.417 223 C CB -0.074 27.766 27.740 0.167 0.000 2.101 223 C HN 0.860 nan 8.230 nan 0.000 0.466 224 K N 3.279 123.899 120.400 0.368 0.000 2.477 224 K HA 0.633 5.029 4.320 0.127 0.000 0.255 224 K C 0.085 176.753 176.600 0.113 0.000 0.952 224 K CA -0.387 56.030 56.287 0.217 0.000 0.826 224 K CB 2.002 34.615 32.500 0.189 0.000 1.331 224 K HN 0.873 nan 8.250 nan 0.000 0.437 225 G N 0.568 109.402 108.800 0.057 0.000 2.483 225 G HA2 0.339 4.375 3.960 0.127 0.000 0.248 225 G HA3 0.339 4.375 3.960 0.127 0.000 0.248 225 G C -0.691 174.075 174.900 -0.224 0.000 1.248 225 G CA -0.357 44.687 45.100 -0.094 0.000 0.838 225 G HN 0.267 nan 8.290 nan 0.000 0.566 226 V N 3.022 122.739 119.914 -0.328 0.000 2.334 226 V HA 0.141 4.337 4.120 0.127 0.000 0.281 226 V C 0.518 176.491 176.094 -0.202 0.000 1.016 226 V CA -0.856 61.304 62.300 -0.232 0.000 0.832 226 V CB 1.287 33.014 31.823 -0.159 0.000 0.999 226 V HN 0.722 nan 8.190 nan 0.000 0.439 227 N N 2.905 121.521 118.700 -0.141 0.000 2.171 227 N HA -0.011 4.806 4.740 0.127 0.000 0.184 227 N C 0.605 176.077 175.510 -0.063 0.000 1.021 227 N CA 1.065 54.058 53.050 -0.096 0.000 0.854 227 N CB 0.158 38.602 38.487 -0.071 0.000 0.994 227 N HN 0.475 nan 8.380 nan 0.000 0.426 228 K N 1.590 121.961 120.400 -0.048 0.000 2.533 228 K HA 0.203 4.600 4.320 0.127 0.000 0.207 228 K C 0.155 176.616 176.600 -0.232 0.000 1.052 228 K CA -0.104 56.126 56.287 -0.095 0.000 1.030 228 K CB 1.178 33.669 32.500 -0.014 0.000 1.522 228 K HN 0.079 nan 8.250 nan 0.000 0.543 229 E N 0.195 120.290 120.200 -0.175 0.000 2.038 229 E HA -0.233 4.193 4.350 0.127 0.000 0.195 229 E C 1.549 177.768 176.600 -0.635 0.000 1.000 229 E CA 1.571 57.897 56.400 -0.125 0.000 0.803 229 E CB -0.247 29.545 29.700 0.154 0.000 0.750 229 E HN 0.508 nan 8.360 nan 0.000 0.448 230 Y N 1.018 120.578 120.300 -1.233 0.000 2.145 230 Y HA -0.159 4.467 4.550 0.127 0.000 0.286 230 Y C 1.822 177.230 175.900 -0.819 0.000 1.145 230 Y CA 1.420 58.612 58.100 -1.512 0.000 1.148 230 Y CB -0.340 37.471 38.460 -1.082 0.000 0.981 230 Y HN -0.035 nan 8.280 nan 0.000 0.507 231 L N -0.735 119.905 121.223 -0.970 0.000 2.046 231 L HA -0.241 4.175 4.340 0.127 0.000 0.208 231 L C 2.553 178.527 176.870 -1.493 0.000 1.077 231 L CA 1.631 55.777 54.840 -1.158 0.000 0.747 231 L CB -0.586 40.901 42.059 -0.952 0.000 0.896 231 L HN 0.346 nan 8.230 nan 0.000 0.432 232 M N -0.687 118.100 119.600 -1.355 0.000 2.065 232 M HA -0.297 4.260 4.480 0.127 0.000 0.259 232 M C 2.291 178.029 176.300 -0.936 0.000 1.071 232 M CA 1.977 56.691 55.300 -0.976 0.000 1.109 232 M CB -0.706 31.624 32.600 -0.450 0.000 1.313 232 M HN 0.181 nan 8.290 nan 0.000 0.408 233 Y N 0.200 119.768 120.300 -1.221 0.000 2.081 233 Y HA -0.316 4.310 4.550 0.126 0.000 0.280 233 Y C 2.700 178.130 175.900 -0.783 0.000 1.163 233 Y CA 2.811 60.195 58.100 -1.193 0.000 1.135 233 Y CB -0.978 36.873 38.460 -1.014 0.000 0.970 233 Y HN 0.540 nan 8.280 nan 0.000 0.498 234 S N 0.380 115.556 115.700 -0.874 0.000 2.368 234 S HA -0.221 4.325 4.470 0.127 0.000 0.225 234 S C 2.255 176.527 174.600 -0.547 0.000 1.030 234 S CA 1.365 59.127 58.200 -0.731 0.000 0.999 234 S CB -1.104 61.525 63.200 -0.951 0.000 0.844 234 S HN 0.612 nan 8.310 nan 0.000 0.459 235 A N 2.147 124.635 122.820 -0.552 0.000 1.873 235 A HA 0.033 4.429 4.320 0.127 0.000 0.218 235 A C 2.374 179.777 177.584 -0.302 0.000 1.193 235 A CA 1.738 53.596 52.037 -0.298 0.000 0.629 235 A CB -1.120 17.764 19.000 -0.192 0.000 0.826 235 A HN 0.604 nan 8.150 nan 0.000 0.447 236 L N -0.871 119.958 121.223 -0.657 0.000 2.353 236 L HA -0.125 4.291 4.340 0.127 0.000 0.220 236 L C 2.617 179.259 176.870 -0.379 0.000 1.133 236 L CA 1.549 55.916 54.840 -0.788 0.000 0.798 236 L CB -0.457 40.812 42.059 -1.317 0.000 0.922 236 L HN 0.520 nan 8.230 nan 0.000 0.445 237 T N -0.899 113.425 114.554 -0.383 0.000 3.067 237 T HA 0.073 4.500 4.350 0.127 0.000 0.257 237 T C 0.986 175.656 174.700 -0.050 0.000 1.105 237 T CA 0.168 62.154 62.100 -0.190 0.000 1.104 237 T CB 0.133 68.802 68.868 -0.332 0.000 0.925 237 T HN 0.202 nan 8.240 nan 0.000 0.498 238 R N 1.312 121.799 120.500 -0.021 0.000 2.828 238 R HA 0.381 4.797 4.340 0.127 0.000 0.264 238 R C -0.661 175.672 176.300 0.054 0.000 1.022 238 R CA -0.900 55.210 56.100 0.017 0.000 1.021 238 R CB 0.685 30.983 30.300 -0.003 0.000 1.163 238 R HN 0.185 nan 8.270 nan 0.000 0.494 239 D N 2.414 122.804 120.400 -0.018 0.000 2.493 239 D HA -0.013 4.703 4.640 0.127 0.000 0.240 239 D C -1.263 174.931 176.300 -0.177 0.000 1.142 239 D CA -0.674 53.260 54.000 -0.110 0.000 0.872 239 D CB 1.030 41.778 40.800 -0.087 0.000 1.173 239 D HN 0.294 nan 8.370 nan 0.000 0.467 240 P HA 0.080 nan 4.420 nan 0.000 0.249 240 P C -0.364 176.525 177.300 -0.685 0.000 1.241 240 P CA 0.128 62.835 63.100 -0.655 0.000 0.781 240 P CB 0.021 31.148 31.700 -0.955 0.000 1.088 241 F N 0.784 120.652 119.950 -0.136 0.000 2.450 241 F HA 0.526 5.128 4.527 0.126 0.000 0.328 241 F C 1.087 176.857 175.800 -0.050 0.000 1.068 241 F CA -0.460 57.480 58.000 -0.100 0.000 1.007 241 F CB 1.219 40.147 39.000 -0.119 0.000 1.251 241 F HN -0.207 nan 8.300 nan 0.000 0.492 242 S N -0.795 115.037 115.700 0.220 0.000 2.570 242 S HA 0.696 5.242 4.470 0.127 0.000 0.270 242 S C -1.405 173.320 174.600 0.207 0.000 1.149 242 S CA -1.074 57.217 58.200 0.152 0.000 0.837 242 S CB 1.158 64.402 63.200 0.074 0.000 1.124 242 S HN 0.366 nan 8.310 nan 0.000 0.465 243 V N 2.333 122.327 119.914 0.134 0.000 2.649 243 V HA 0.319 4.516 4.120 0.127 0.000 0.292 243 V C 0.757 176.839 176.094 -0.020 0.000 1.055 243 V CA -0.191 62.114 62.300 0.008 0.000 1.023 243 V CB 0.603 32.442 31.823 0.027 0.000 0.992 243 V HN 0.947 nan 8.190 nan 0.000 0.480 244 I N 2.051 122.567 120.570 -0.090 0.000 2.900 244 I HA 0.199 4.445 4.170 0.127 0.000 0.251 244 I C 0.715 176.769 176.117 -0.106 0.000 1.102 244 I CA 0.429 61.686 61.300 -0.072 0.000 1.457 244 I CB 0.429 38.389 38.000 -0.066 0.000 1.285 244 I HN 0.809 nan 8.210 nan 0.000 0.459 245 E N 1.577 121.674 120.200 -0.172 0.000 2.366 245 E HA 0.523 4.949 4.350 0.127 0.000 0.278 245 E C -1.401 175.152 176.600 -0.078 0.000 0.923 245 E CA -0.880 55.414 56.400 -0.176 0.000 0.761 245 E CB 2.215 31.682 29.700 -0.388 0.000 1.231 245 E HN 0.213 nan 8.360 nan 0.000 0.443 246 E N 0.512 120.746 120.200 0.057 0.000 2.413 246 E HA 0.295 4.721 4.350 0.127 0.000 0.277 246 E C -0.408 176.247 176.600 0.092 0.000 0.958 246 E CA -0.923 55.533 56.400 0.094 0.000 0.779 246 E CB 1.600 31.429 29.700 0.215 0.000 1.278 246 E HN 0.482 nan 8.360 nan 0.000 0.456 247 S N 1.305 116.920 115.700 -0.142 0.000 2.603 247 S HA 0.170 4.716 4.470 0.127 0.000 0.220 247 S C 0.607 175.255 174.600 0.079 0.000 0.967 247 S CA -0.175 57.992 58.200 -0.055 0.000 0.920 247 S CB -0.309 62.754 63.200 -0.229 0.000 0.773 247 S HN 0.410 nan 8.310 nan 0.000 0.529 248 L N 2.322 123.688 121.223 0.240 0.000 2.365 248 L HA 0.507 4.924 4.340 0.127 0.000 0.273 248 L C -2.684 174.326 176.870 0.233 0.000 1.000 248 L CA -2.701 52.304 54.840 0.274 0.000 0.819 248 L CB 2.106 44.386 42.059 0.367 0.000 1.284 248 L HN -0.091 nan 8.230 nan 0.000 0.418 249 P HA 0.070 nan 4.420 nan 0.000 0.266 249 P C 0.686 178.066 177.300 0.133 0.000 1.215 249 P CA 0.489 63.664 63.100 0.124 0.000 0.763 249 P CB 0.847 32.599 31.700 0.086 0.000 0.806 250 G N 2.627 111.515 108.800 0.147 0.000 2.160 250 G HA2 -0.050 3.986 3.960 0.127 0.000 0.251 250 G HA3 -0.050 3.986 3.960 0.127 0.000 0.251 250 G C 0.660 175.672 174.900 0.187 0.000 1.008 250 G CA 0.438 45.626 45.100 0.148 0.000 0.724 250 G HN 0.951 nan 8.290 nan 0.000 0.514 251 G N -1.123 107.841 108.800 0.273 0.000 2.578 251 G HA2 -0.134 3.902 3.960 0.127 0.000 0.275 251 G HA3 -0.134 3.902 3.960 0.127 0.000 0.275 251 G C 0.168 175.023 174.900 -0.075 0.000 1.271 251 G CA 0.206 45.504 45.100 0.330 0.000 0.941 251 G HN 1.330 nan 8.290 nan 0.000 0.564 252 L N 0.101 121.075 121.223 -0.415 0.000 2.331 252 L HA 0.629 5.045 4.340 0.127 0.000 0.275 252 L C 0.742 177.562 176.870 -0.083 0.000 1.022 252 L CA -0.755 53.743 54.840 -0.571 0.000 0.812 252 L CB 1.865 43.227 42.059 -1.161 0.000 1.257 252 L HN 0.642 nan 8.230 nan 0.000 0.435 253 K N 0.387 120.745 120.400 -0.071 0.000 2.303 253 K HA 0.259 4.655 4.320 0.127 0.000 0.233 253 K C 0.581 177.220 176.600 0.065 0.000 1.046 253 K CA -0.721 55.623 56.287 0.094 0.000 0.895 253 K CB 1.723 34.305 32.500 0.135 0.000 1.220 253 K HN 0.505 nan 8.250 nan 0.000 0.470 254 E N 0.688 120.869 120.200 -0.031 0.000 2.015 254 E HA -0.141 4.285 4.350 0.127 0.000 0.191 254 E C 0.352 176.912 176.600 -0.068 0.000 0.991 254 E CA 0.812 57.021 56.400 -0.320 0.000 0.802 254 E CB -0.086 29.255 29.700 -0.598 0.000 0.759 254 E HN 0.531 nan 8.360 nan 0.000 0.447 255 H N 0.182 119.179 119.070 -0.122 0.000 2.998 255 H HA -0.061 4.572 4.556 0.127 0.000 0.353 255 H C 0.001 175.251 175.328 -0.130 0.000 1.099 255 H CA 1.277 57.269 56.048 -0.094 0.000 1.393 255 H CB 0.929 30.640 29.762 -0.085 0.000 1.343 255 H HN 0.232 nan 8.280 nan 0.000 0.609 256 D N 0.074 120.189 120.400 -0.475 0.000 1.817 256 D HA -0.182 4.534 4.640 0.127 0.000 0.232 256 D C -0.618 175.347 176.300 -0.558 0.000 1.089 256 D CA 1.075 54.706 54.000 -0.615 0.000 1.366 256 D CB -1.465 38.836 40.800 -0.831 0.000 1.434 256 D HN 0.421 nan 8.370 nan 0.000 0.699 257 F N 1.977 121.818 119.950 -0.180 0.000 2.415 257 F HA 0.489 5.092 4.527 0.126 0.000 0.348 257 F C 0.925 176.676 175.800 -0.083 0.000 1.119 257 F CA -0.257 57.680 58.000 -0.105 0.000 1.069 257 F CB 1.211 40.176 39.000 -0.059 0.000 1.124 257 F HN -0.138 nan 8.300 nan 0.000 0.472 258 N N 0.000 118.768 118.700 0.113 0.000 1.763 258 N HA 0.000 4.816 4.740 0.127 0.000 0.220 258 N CA 0.000 53.084 53.050 0.056 0.000 0.885 258 N CB 0.000 38.493 38.487 0.011 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667