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 2v3m_1_D DATA FIRST_RESID 120 DATA SEQUENCE ETVPELPEDY EISEKTIITP IGVLKSAFEN NIIIHAXXXX XXXVLKEGSI DATA SEQUENCE FCLEDRTLIG XLTEVFGPLQ NPFYRIKLPD SKKNLFDELK VRLGEKAFIV DATA SEQUENCE T 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 120 E HA 0.000 nan 4.350 nan 0.000 0.291 120 E C 0.000 176.599 176.600 -0.002 0.000 1.382 120 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 120 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 121 T N 1.764 116.317 114.554 -0.002 0.000 2.832 121 T HA 0.577 4.927 4.350 0.000 0.000 0.296 121 T C -0.775 173.922 174.700 -0.004 0.000 0.968 121 T CA -0.088 62.009 62.100 -0.004 0.000 1.107 121 T CB 1.362 70.227 68.868 -0.005 0.000 0.916 121 T HN 0.113 nan 8.240 nan 0.000 0.517 122 V N 5.186 125.096 119.914 -0.007 0.000 2.851 122 V HA 0.451 4.572 4.120 0.000 0.000 0.307 122 V C -2.306 173.779 176.094 -0.014 0.000 1.129 122 V CA -1.571 60.725 62.300 -0.007 0.000 0.932 122 V CB 2.084 33.905 31.823 -0.004 0.000 1.024 122 V HN 0.794 nan 8.190 nan 0.000 0.426 123 P HA 0.634 nan 4.420 nan 0.000 0.297 123 P C -0.728 176.551 177.300 -0.034 0.000 1.319 123 P CA -0.432 62.648 63.100 -0.034 0.000 0.810 123 P CB 1.287 32.962 31.700 -0.041 0.000 0.947 124 E N 0.858 121.033 120.200 -0.043 0.000 2.303 124 E HA 0.567 4.917 4.350 0.000 0.000 0.254 124 E C -1.010 175.546 176.600 -0.074 0.000 0.979 124 E CA -1.015 55.361 56.400 -0.039 0.000 0.843 124 E CB 1.216 30.900 29.700 -0.026 0.000 1.245 124 E HN 0.182 nan 8.360 nan 0.000 0.413 125 L N 1.839 123.027 121.223 -0.058 0.000 2.346 125 L HA 0.418 4.758 4.340 0.000 0.000 0.276 125 L C -2.354 174.503 176.870 -0.023 0.000 1.006 125 L CA -2.120 52.662 54.840 -0.096 0.000 0.817 125 L CB 0.900 42.936 42.059 -0.039 0.000 1.272 125 L HN 0.310 nan 8.230 nan 0.000 0.421 126 P HA 0.148 nan 4.420 nan 0.000 0.269 126 P C 0.367 177.721 177.300 0.091 0.000 1.209 126 P CA -0.256 62.870 63.100 0.043 0.000 0.776 126 P CB 0.532 32.269 31.700 0.061 0.000 0.876 127 E N 1.669 121.910 120.200 0.070 0.000 2.049 127 E HA -0.251 4.099 4.350 0.000 0.000 0.198 127 E C 1.024 177.680 176.600 0.093 0.000 1.007 127 E CA 1.584 58.029 56.400 0.074 0.000 0.809 127 E CB -0.507 29.222 29.700 0.049 0.000 0.749 127 E HN 0.625 nan 8.360 nan 0.000 0.450 128 D N 0.444 120.896 120.400 0.087 0.000 2.352 128 D HA -0.148 4.492 4.640 0.000 0.000 0.232 128 D C 0.034 176.391 176.300 0.096 0.000 1.055 128 D CA -0.149 53.894 54.000 0.071 0.000 0.891 128 D CB -0.402 40.427 40.800 0.049 0.000 0.897 128 D HN 0.126 nan 8.370 nan 0.000 0.529 129 Y N 2.193 122.499 120.300 0.011 0.000 2.632 129 Y HA 0.155 4.705 4.550 0.001 0.000 0.329 129 Y C -0.041 175.866 175.900 0.010 0.000 1.174 129 Y CA -0.218 57.888 58.100 0.010 0.000 1.469 129 Y CB 0.361 38.829 38.460 0.013 0.000 1.242 129 Y HN -0.014 nan 8.280 nan 0.000 0.540 130 E N 6.347 126.113 120.200 -0.724 0.000 2.308 130 E HA 0.361 4.711 4.350 0.000 0.000 0.275 130 E C -1.539 174.631 176.600 -0.716 0.000 0.890 130 E CA -0.889 55.192 56.400 -0.531 0.000 0.754 130 E CB 1.310 30.870 29.700 -0.233 0.000 1.207 130 E HN 0.720 nan 8.360 nan 0.000 0.426 131 I N 3.111 123.374 120.570 -0.511 0.000 2.496 131 I HA 0.048 4.218 4.170 0.000 0.000 0.285 131 I C 0.617 176.609 176.117 -0.208 0.000 1.080 131 I CA 0.149 61.239 61.300 -0.350 0.000 1.404 131 I CB 1.186 39.078 38.000 -0.180 0.000 1.403 131 I HN 0.436 nan 8.210 nan 0.000 0.539 132 S N 3.839 119.451 115.700 -0.147 0.000 2.580 132 S HA 0.177 4.647 4.470 0.000 0.000 0.274 132 S C 0.859 175.411 174.600 -0.080 0.000 1.329 132 S CA -0.594 57.547 58.200 -0.099 0.000 1.036 132 S CB 1.372 64.533 63.200 -0.065 0.000 0.919 132 S HN 0.617 nan 8.310 nan 0.000 0.515 133 E N 1.515 121.672 120.200 -0.072 0.000 2.331 133 E HA -0.123 4.227 4.350 0.000 0.000 0.199 133 E C 1.531 178.097 176.600 -0.057 0.000 1.008 133 E CA 1.235 57.594 56.400 -0.067 0.000 0.843 133 E CB -0.056 29.610 29.700 -0.058 0.000 0.761 133 E HN 0.839 nan 8.360 nan 0.000 0.507 134 K N -0.302 120.070 120.400 -0.047 0.000 2.404 134 K HA 0.074 4.394 4.320 0.000 0.000 0.194 134 K C 0.430 177.009 176.600 -0.034 0.000 1.023 134 K CA 0.349 56.614 56.287 -0.037 0.000 1.094 134 K CB 0.128 32.611 32.500 -0.027 0.000 0.841 134 K HN 0.036 nan 8.250 nan 0.000 0.523 135 T N -0.721 113.809 114.554 -0.039 0.000 2.934 135 T HA 0.404 4.755 4.350 0.000 0.000 0.283 135 T C 0.376 175.053 174.700 -0.039 0.000 1.005 135 T CA -0.988 61.094 62.100 -0.030 0.000 1.041 135 T CB 1.154 70.010 68.868 -0.019 0.000 1.042 135 T HN -0.065 nan 8.240 nan 0.000 0.505 136 I N 2.186 122.739 120.570 -0.028 0.000 2.471 136 I HA 0.280 4.450 4.170 0.000 0.000 0.286 136 I C -0.003 176.098 176.117 -0.027 0.000 1.079 136 I CA -0.481 60.803 61.300 -0.027 0.000 1.398 136 I CB 0.325 38.316 38.000 -0.015 0.000 1.403 136 I HN 0.637 nan 8.210 nan 0.000 0.530 137 I N 5.672 126.218 120.570 -0.039 0.000 2.493 137 I HA 0.365 4.536 4.170 0.000 0.000 0.298 137 I C 0.102 176.268 176.117 0.082 0.000 0.998 137 I CA 0.131 61.415 61.300 -0.027 0.000 1.137 137 I CB 2.026 39.912 38.000 -0.190 0.000 1.310 137 I HN 0.486 nan 8.210 nan 0.000 0.445 138 T N 7.413 122.094 114.554 0.211 0.000 2.928 138 T HA 0.443 4.793 4.350 0.000 0.000 0.296 138 T C -2.752 172.149 174.700 0.334 0.000 1.000 138 T CA -1.101 61.139 62.100 0.233 0.000 0.989 138 T CB 1.982 70.896 68.868 0.076 0.000 1.005 138 T HN 0.285 nan 8.240 nan 0.000 0.442 139 P HA 0.277 nan 4.420 nan 0.000 0.271 139 P C 0.003 177.179 177.300 -0.205 0.000 1.216 139 P CA -0.186 62.684 63.100 -0.382 0.000 0.771 139 P CB 1.188 32.715 31.700 -0.290 0.000 0.864 140 I N 1.526 121.956 120.570 -0.233 0.000 4.770 140 I HA 0.419 4.589 4.170 0.000 0.000 0.327 140 I C 0.711 176.838 176.117 0.017 0.000 1.271 140 I CA 0.596 61.869 61.300 -0.045 0.000 1.320 140 I CB 0.673 38.688 38.000 0.025 0.000 1.319 140 I HN 0.635 nan 8.210 nan 0.000 0.462 141 G N -0.385 108.380 108.800 -0.058 0.000 2.364 141 G HA2 0.477 4.437 3.960 0.000 0.000 0.286 141 G HA3 0.477 4.437 3.960 0.000 0.000 0.286 141 G C -1.894 172.972 174.900 -0.057 0.000 1.241 141 G CA -0.102 44.985 45.100 -0.022 0.000 0.887 141 G HN -0.062 nan 8.290 nan 0.000 0.484 142 V N 0.599 120.510 119.914 -0.005 0.000 2.588 142 V HA 0.539 4.660 4.120 0.000 0.000 0.304 142 V C -0.293 175.843 176.094 0.070 0.000 1.042 142 V CA -0.722 61.584 62.300 0.010 0.000 0.877 142 V CB 1.607 33.428 31.823 -0.003 0.000 0.996 142 V HN 0.839 nan 8.190 nan 0.000 0.425 143 L N 5.719 126.982 121.223 0.067 0.000 2.530 143 L HA 0.288 4.628 4.340 0.000 0.000 0.273 143 L C 0.980 177.900 176.870 0.085 0.000 1.141 143 L CA 1.004 55.891 54.840 0.078 0.000 0.905 143 L CB 0.026 42.123 42.059 0.063 0.000 1.202 143 L HN 0.571 nan 8.230 nan 0.000 0.473 144 K N 2.081 122.549 120.400 0.115 0.000 2.436 144 K HA 0.313 4.633 4.320 0.000 0.000 0.198 144 K C 0.022 176.693 176.600 0.117 0.000 1.174 144 K CA 0.177 56.540 56.287 0.126 0.000 0.951 144 K CB 0.714 33.326 32.500 0.188 0.000 1.040 144 K HN 0.580 nan 8.250 nan 0.000 0.536 145 S N -0.681 115.097 115.700 0.131 0.000 2.537 145 S HA 0.716 5.186 4.470 0.000 0.000 0.270 145 S C -2.046 172.656 174.600 0.171 0.000 1.142 145 S CA -0.507 57.796 58.200 0.172 0.000 0.870 145 S CB 1.770 65.123 63.200 0.254 0.000 1.112 145 S HN 0.130 nan 8.310 nan 0.000 0.466 146 A N 3.197 126.143 122.820 0.210 0.000 2.530 146 A HA 0.717 5.037 4.320 0.000 0.000 0.279 146 A C -1.172 176.672 177.584 0.433 0.000 1.109 146 A CA -0.584 51.547 52.037 0.158 0.000 0.763 146 A CB 0.055 18.911 19.000 -0.240 0.000 1.257 146 A HN 1.289 nan 8.150 nan 0.000 0.424 147 F N -0.577 119.597 119.950 0.373 0.000 2.596 147 F HA 0.752 5.280 4.527 0.000 0.000 0.311 147 F C 0.227 176.106 175.800 0.133 0.000 1.116 147 F CA -0.765 57.426 58.000 0.318 0.000 0.957 147 F CB 1.273 40.351 39.000 0.130 0.000 1.250 147 F HN 0.652 nan 8.300 nan 0.000 0.444 148 E N 3.008 123.227 120.200 0.032 0.000 2.252 148 E HA -0.285 4.065 4.350 0.000 0.000 0.218 148 E C -0.140 176.184 176.600 -0.460 0.000 1.253 148 E CA 0.881 57.157 56.400 -0.206 0.000 0.705 148 E CB -0.973 28.729 29.700 0.003 0.000 1.172 148 E HN 0.856 nan 8.360 nan 0.000 0.369 149 N N -0.842 117.289 118.700 -0.948 0.000 2.732 149 N HA -0.201 4.539 4.740 0.000 0.000 0.250 149 N C -0.697 174.630 175.510 -0.305 0.000 1.097 149 N CA 1.308 53.920 53.050 -0.731 0.000 0.812 149 N CB -0.921 37.297 38.487 -0.448 0.000 1.148 149 N HN 0.434 nan 8.380 nan 0.000 0.572 150 N N 0.764 119.271 118.700 -0.322 0.000 2.399 150 N HA 0.345 5.085 4.740 0.000 0.000 0.295 150 N C -0.081 175.351 175.510 -0.131 0.000 1.048 150 N CA -0.377 52.490 53.050 -0.305 0.000 0.886 150 N CB 1.343 39.443 38.487 -0.645 0.000 1.185 150 N HN -0.010 nan 8.380 nan 0.000 0.487 151 I N 2.885 123.433 120.570 -0.037 0.000 2.412 151 I HA 0.404 4.574 4.170 0.000 0.000 0.296 151 I C -0.007 176.117 176.117 0.011 0.000 0.987 151 I CA -0.636 60.670 61.300 0.011 0.000 1.180 151 I CB 1.292 39.311 38.000 0.032 0.000 1.340 151 I HN 0.261 nan 8.210 nan 0.000 0.455 152 I N 6.598 127.213 120.570 0.076 0.000 2.406 152 I HA 0.422 4.592 4.170 0.000 0.000 0.290 152 I C -0.018 176.182 176.117 0.139 0.000 0.999 152 I CA -0.693 60.696 61.300 0.149 0.000 1.124 152 I CB 1.692 39.831 38.000 0.232 0.000 1.289 152 I HN 0.192 nan 8.210 nan 0.000 0.441 153 I N 5.365 126.012 120.570 0.127 0.000 2.412 153 I HA 0.311 4.481 4.170 0.000 0.000 0.296 153 I C 0.018 176.249 176.117 0.191 0.000 0.987 153 I CA -0.483 60.906 61.300 0.147 0.000 1.180 153 I CB 1.490 39.565 38.000 0.125 0.000 1.340 153 I HN 0.551 nan 8.210 nan 0.000 0.455 154 H N 4.578 123.663 119.070 0.026 0.000 2.587 154 H HA 0.595 5.151 4.556 0.000 0.000 0.325 154 H C -0.072 175.145 175.328 -0.185 0.000 1.012 154 H CA -0.651 55.302 56.048 -0.159 0.000 1.213 154 H CB 1.667 31.389 29.762 -0.066 0.000 1.431 154 H HN 0.850 nan 8.280 nan 0.000 0.492 164 L N 2.507 123.781 121.223 0.085 0.000 2.426 164 L HA 0.366 4.706 4.340 0.000 0.000 0.271 164 L C 1.174 178.058 176.870 0.023 0.000 1.169 164 L CA -0.049 54.793 54.840 0.003 0.000 0.836 164 L CB 0.772 42.768 42.059 -0.105 0.000 1.112 164 L HN 0.664 nan 8.230 nan 0.000 0.465 165 K N 2.308 122.704 120.400 -0.006 0.000 2.284 165 K HA 0.115 4.436 4.320 0.000 0.000 0.243 165 K C -0.305 176.306 176.600 0.019 0.000 1.075 165 K CA -0.597 55.694 56.287 0.006 0.000 0.868 165 K CB 0.258 32.752 32.500 -0.009 0.000 1.157 165 K HN 0.614 nan 8.250 nan 0.000 0.512 166 E N -0.844 119.368 120.200 0.019 0.000 2.227 166 E HA 0.296 4.646 4.350 0.000 0.000 0.282 166 E C 0.141 176.751 176.600 0.017 0.000 1.015 166 E CA -0.602 55.816 56.400 0.030 0.000 0.823 166 E CB 0.994 30.709 29.700 0.025 0.000 1.081 166 E HN 0.832 nan 8.360 nan 0.000 0.396 167 G N 3.255 112.075 108.800 0.034 0.000 2.356 167 G HA2 -0.307 3.653 3.960 0.000 0.000 0.296 167 G HA3 -0.307 3.653 3.960 0.000 0.000 0.296 167 G C -0.155 174.743 174.900 -0.003 0.000 1.022 167 G CA 0.403 45.518 45.100 0.024 0.000 0.961 167 G HN 0.514 nan 8.290 nan 0.000 0.510 168 S N -0.402 115.286 115.700 -0.020 0.000 2.564 168 S HA 0.567 5.037 4.470 0.000 0.000 0.278 168 S C 0.574 175.109 174.600 -0.108 0.000 1.333 168 S CA -0.392 57.736 58.200 -0.119 0.000 1.048 168 S CB 1.235 64.291 63.200 -0.241 0.000 0.900 168 S HN 0.324 nan 8.310 nan 0.000 0.505 169 I N 2.914 123.405 120.570 -0.132 0.000 2.336 169 I HA 0.409 4.579 4.170 0.000 0.000 0.292 169 I C -0.346 175.697 176.117 -0.124 0.000 0.991 169 I CA -1.345 59.952 61.300 -0.005 0.000 1.227 169 I CB -0.182 37.874 38.000 0.094 0.000 1.366 169 I HN 0.397 nan 8.210 nan 0.000 0.466 170 F N 5.258 125.245 119.950 0.061 0.000 2.397 170 F HA 0.651 5.178 4.527 0.000 0.000 0.331 170 F C 0.696 176.560 175.800 0.105 0.000 1.090 170 F CA -0.394 57.651 58.000 0.076 0.000 1.065 170 F CB 1.468 40.507 39.000 0.065 0.000 1.184 170 F HN 0.674 nan 8.300 nan 0.000 0.499 171 C N 2.308 121.787 119.300 0.298 0.000 3.288 171 C HA 0.761 5.221 4.460 0.000 0.000 0.318 171 C C -1.115 174.045 174.990 0.283 0.000 1.356 171 C CA -1.109 58.042 59.018 0.222 0.000 1.359 171 C CB 0.552 28.362 27.740 0.117 0.000 1.688 171 C HN 0.650 nan 8.230 nan 0.000 0.467 172 L N 1.767 123.110 121.223 0.201 0.000 2.479 172 L HA 0.414 4.754 4.340 0.000 0.000 0.249 172 L C 1.875 178.819 176.870 0.123 0.000 1.178 172 L CA 0.438 55.427 54.840 0.248 0.000 0.811 172 L CB -0.172 41.973 42.059 0.144 0.000 1.187 172 L HN 1.064 nan 8.230 nan 0.000 0.480 173 E N 0.145 120.427 120.200 0.136 0.000 2.118 173 E HA -0.232 4.118 4.350 0.000 0.000 0.195 173 E C 0.721 177.192 176.600 -0.215 0.000 0.992 173 E CA 1.397 57.628 56.400 -0.281 0.000 0.804 173 E CB 0.179 29.880 29.700 0.002 0.000 0.741 173 E HN 0.748 nan 8.360 nan 0.000 0.458 174 D N -0.457 119.898 120.400 -0.075 0.000 2.338 174 D HA -0.096 4.544 4.640 0.000 0.000 0.239 174 D C 0.255 176.507 176.300 -0.079 0.000 1.095 174 D CA 0.180 54.138 54.000 -0.070 0.000 0.888 174 D CB -0.228 40.555 40.800 -0.029 0.000 0.899 174 D HN 0.138 nan 8.370 nan 0.000 0.525 175 R N -1.816 118.625 120.500 -0.099 0.000 3.989 175 R HA -0.136 4.205 4.340 0.000 0.000 0.377 175 R C -0.398 175.880 176.300 -0.038 0.000 1.158 175 R CA 1.133 57.185 56.100 -0.081 0.000 1.035 175 R CB -2.919 27.319 30.300 -0.104 0.000 1.557 175 R HN 0.180 nan 8.270 nan 0.000 0.551 176 T N 1.897 116.446 114.554 -0.009 0.000 2.778 176 T HA 0.090 4.440 4.350 0.000 0.000 0.282 176 T C 0.409 175.137 174.700 0.048 0.000 0.983 176 T CA 0.082 62.192 62.100 0.017 0.000 1.193 176 T CB 0.256 69.143 68.868 0.032 0.000 0.938 176 T HN 0.161 nan 8.240 nan 0.000 0.523 177 L N 5.778 127.028 121.223 0.045 0.000 2.477 177 L HA 0.200 4.540 4.340 0.000 0.000 0.272 177 L C 0.960 177.902 176.870 0.120 0.000 1.157 177 L CA 0.403 55.297 54.840 0.091 0.000 0.889 177 L CB -0.030 42.085 42.059 0.092 0.000 1.158 177 L HN 0.654 nan 8.230 nan 0.000 0.473 178 I N 3.977 124.643 120.570 0.160 0.000 2.206 178 I HA 0.287 4.457 4.170 0.000 0.000 0.239 178 I C 1.308 177.523 176.117 0.163 0.000 1.078 178 I CA 0.973 62.369 61.300 0.159 0.000 1.367 178 I CB -0.571 37.534 38.000 0.175 0.000 1.078 178 I HN 0.850 nan 8.210 nan 0.000 0.413 182 T N 1.313 115.937 114.554 0.117 0.000 3.056 182 T HA 0.281 4.631 4.350 0.000 0.000 0.241 182 T C -0.085 174.682 174.700 0.112 0.000 1.006 182 T CA 0.469 62.621 62.100 0.087 0.000 1.115 182 T CB 0.401 69.296 68.868 0.045 0.000 0.939 182 T HN 0.546 nan 8.240 nan 0.000 0.462 183 E N 0.756 121.056 120.200 0.167 0.000 2.343 183 E HA 0.500 4.850 4.350 0.000 0.000 0.278 183 E C -1.908 174.902 176.600 0.349 0.000 0.910 183 E CA -0.475 56.053 56.400 0.213 0.000 0.757 183 E CB 2.426 32.216 29.700 0.149 0.000 1.218 183 E HN -0.090 nan 8.360 nan 0.000 0.435 184 V N 5.367 125.484 119.914 0.338 0.000 2.370 184 V HA 0.470 4.590 4.120 0.000 0.000 0.283 184 V C -0.340 175.976 176.094 0.369 0.000 1.023 184 V CA -0.380 62.132 62.300 0.354 0.000 0.857 184 V CB 0.019 32.024 31.823 0.304 0.000 0.985 184 V HN 0.538 nan 8.190 nan 0.000 0.443 185 F N 1.889 121.900 119.950 0.102 0.000 2.876 185 F HA 1.050 5.577 4.527 0.000 0.000 0.358 185 F C 0.418 176.311 175.800 0.155 0.000 1.209 185 F CA -0.861 57.199 58.000 0.099 0.000 1.051 185 F CB 0.778 39.818 39.000 0.068 0.000 1.474 185 F HN 1.008 nan 8.300 nan 0.000 0.521 186 G N 0.043 108.984 108.800 0.234 0.000 2.757 186 G HA2 0.123 4.083 3.960 0.000 0.000 0.638 186 G HA3 0.123 4.083 3.960 0.000 0.000 0.638 186 G C -3.150 171.795 174.900 0.075 0.000 1.344 186 G CA -0.725 44.493 45.100 0.197 0.000 0.855 186 G HN 0.730 nan 8.290 nan 0.000 0.537 187 P HA 0.316 nan 4.420 nan 0.000 0.274 187 P C 1.461 178.745 177.300 -0.027 0.000 1.231 187 P CA -0.591 62.519 63.100 0.017 0.000 0.790 187 P CB 0.823 32.532 31.700 0.014 0.000 0.951 188 L N 0.719 121.938 121.223 -0.007 0.000 2.042 188 L HA -0.260 4.081 4.340 0.000 0.000 0.210 188 L C 2.659 179.507 176.870 -0.037 0.000 1.076 188 L CA 1.648 56.481 54.840 -0.012 0.000 0.749 188 L CB -0.584 41.479 42.059 0.005 0.000 0.893 188 L HN 0.453 nan 8.230 nan 0.000 0.432 189 Q N -0.501 119.275 119.800 -0.040 0.000 2.096 189 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 189 Q C 0.292 176.233 176.000 -0.099 0.000 0.982 189 Q CA 1.237 57.008 55.803 -0.055 0.000 0.850 189 Q CB -0.470 28.242 28.738 -0.043 0.000 0.901 189 Q HN 0.489 nan 8.270 nan 0.000 0.422 190 N N 1.442 120.059 118.700 -0.139 0.000 2.750 190 N HA 0.351 5.091 4.740 0.000 0.000 0.253 190 N C -2.744 172.542 175.510 -0.374 0.000 1.408 190 N CA -1.212 51.696 53.050 -0.236 0.000 0.780 190 N CB 1.946 40.309 38.487 -0.207 0.000 1.191 190 N HN 0.058 nan 8.380 nan 0.000 0.511 191 P HA 0.221 nan 4.420 nan 0.000 0.272 191 P C -0.634 176.126 177.300 -0.901 0.000 1.230 191 P CA 0.193 62.964 63.100 -0.548 0.000 0.788 191 P CB 0.566 31.985 31.700 -0.469 0.000 0.949 192 F N 0.317 119.760 119.950 -0.844 0.000 2.480 192 F HA 0.451 4.978 4.527 0.000 0.000 0.329 192 F C -0.011 175.203 175.800 -0.977 0.000 1.091 192 F CA -0.316 57.068 58.000 -1.027 0.000 0.972 192 F CB 1.237 39.185 39.000 -1.754 0.000 1.150 192 F HN 0.232 nan 8.300 nan 0.000 0.467 193 Y N 1.831 122.125 120.300 -0.010 0.000 2.335 193 Y HA 0.518 5.068 4.550 0.000 0.000 0.338 193 Y C -0.036 175.912 175.900 0.079 0.000 0.977 193 Y CA -0.992 57.120 58.100 0.020 0.000 1.114 193 Y CB 1.654 40.022 38.460 -0.153 0.000 1.182 193 Y HN 0.429 nan 8.280 nan 0.000 0.463 194 R N 3.715 124.412 120.500 0.329 0.000 2.387 194 R HA 0.640 4.980 4.340 0.000 0.000 0.314 194 R C -1.832 174.504 176.300 0.060 0.000 0.958 194 R CA -0.727 55.497 56.100 0.207 0.000 0.846 194 R CB 0.737 31.176 30.300 0.231 0.000 1.147 194 R HN 0.737 nan 8.270 nan 0.000 0.447 195 I N 4.219 124.775 120.570 -0.023 0.000 2.354 195 I HA 0.232 4.402 4.170 0.000 0.000 0.286 195 I C -0.465 175.638 176.117 -0.023 0.000 1.007 195 I CA -0.612 60.671 61.300 -0.028 0.000 1.167 195 I CB 1.591 39.555 38.000 -0.060 0.000 1.320 195 I HN 0.360 nan 8.210 nan 0.000 0.458 196 K N 7.423 127.811 120.400 -0.020 0.000 2.262 196 K HA 0.500 4.820 4.320 0.000 0.000 0.282 196 K C -1.048 175.536 176.600 -0.026 0.000 1.066 196 K CA -0.032 56.225 56.287 -0.050 0.000 0.901 196 K CB 0.340 32.809 32.500 -0.053 0.000 1.089 196 K HN 0.538 nan 8.250 nan 0.000 0.476 197 L N 7.027 128.232 121.223 -0.030 0.000 2.375 197 L HA 0.479 4.820 4.340 0.000 0.000 0.271 197 L C -1.701 175.144 176.870 -0.042 0.000 1.107 197 L CA -2.121 52.715 54.840 -0.006 0.000 0.806 197 L CB 1.116 43.196 42.059 0.035 0.000 1.146 197 L HN 0.655 nan 8.230 nan 0.000 0.447 198 P HA 0.127 nan 4.420 nan 0.000 0.276 198 P C -0.472 176.804 177.300 -0.041 0.000 1.252 198 P CA -0.451 62.630 63.100 -0.032 0.000 0.802 198 P CB 0.956 32.649 31.700 -0.012 0.000 1.035 199 D N 0.039 120.410 120.400 -0.049 0.000 2.203 199 D HA -0.177 4.463 4.640 0.000 0.000 0.199 199 D C 1.873 178.159 176.300 -0.024 0.000 0.997 199 D CA 2.080 56.051 54.000 -0.049 0.000 0.863 199 D CB -0.549 40.226 40.800 -0.042 0.000 0.928 199 D HN 0.419 nan 8.370 nan 0.000 0.458 200 S N -0.558 115.136 115.700 -0.009 0.000 2.507 200 S HA -0.051 4.419 4.470 0.000 0.000 0.235 200 S C 1.371 175.982 174.600 0.020 0.000 0.988 200 S CA 0.514 58.717 58.200 0.006 0.000 0.944 200 S CB -0.008 63.198 63.200 0.010 0.000 0.762 200 S HN 0.135 nan 8.310 nan 0.000 0.526 201 K N 0.895 121.308 120.400 0.023 0.000 2.570 201 K HA 0.266 4.586 4.320 0.000 0.000 0.210 201 K C 1.292 177.938 176.600 0.075 0.000 1.048 201 K CA -0.287 56.029 56.287 0.050 0.000 1.167 201 K CB 0.156 32.691 32.500 0.058 0.000 0.892 201 K HN 0.302 nan 8.250 nan 0.000 0.480 202 K N 1.479 121.911 120.400 0.053 0.000 2.074 202 K HA -0.180 4.140 4.320 0.000 0.000 0.209 202 K C 1.266 177.954 176.600 0.148 0.000 1.048 202 K CA 1.513 57.850 56.287 0.083 0.000 0.926 202 K CB 0.021 32.547 32.500 0.043 0.000 0.713 202 K HN 0.314 nan 8.250 nan 0.000 0.444 203 N N 0.561 119.320 118.700 0.098 0.000 2.149 203 N HA -0.208 4.532 4.740 0.000 0.000 0.188 203 N C 1.818 177.385 175.510 0.095 0.000 1.019 203 N CA 0.937 54.039 53.050 0.087 0.000 0.857 203 N CB -0.081 38.441 38.487 0.058 0.000 0.997 203 N HN 0.087 nan 8.380 nan 0.000 0.426 204 L N 0.472 121.758 121.223 0.106 0.000 2.044 204 L HA -0.052 4.289 4.340 0.000 0.000 0.205 204 L C 1.951 178.897 176.870 0.127 0.000 1.075 204 L CA 1.320 56.219 54.840 0.098 0.000 0.747 204 L CB -0.812 41.306 42.059 0.098 0.000 0.903 204 L HN 0.064 nan 8.230 nan 0.000 0.435 205 F N 0.847 120.806 119.950 0.014 0.000 2.065 205 F HA -0.298 4.229 4.527 0.000 0.000 0.298 205 F C 2.183 177.993 175.800 0.017 0.000 1.112 205 F CA 2.250 60.256 58.000 0.009 0.000 1.212 205 F CB -0.549 38.450 39.000 -0.002 0.000 0.975 205 F HN 0.223 nan 8.300 nan 0.000 0.476 206 D N 0.223 120.676 120.400 0.088 0.000 2.158 206 D HA -0.247 4.393 4.640 0.000 0.000 0.197 206 D C 2.177 178.422 176.300 -0.091 0.000 0.995 206 D CA 1.667 55.645 54.000 -0.036 0.000 0.846 206 D CB -0.525 40.321 40.800 0.078 0.000 0.941 206 D HN 0.581 nan 8.370 nan 0.000 0.456 207 E N 0.117 120.294 120.200 -0.038 0.000 2.106 207 E HA -0.103 4.247 4.350 0.000 0.000 0.192 207 E C 2.263 178.825 176.600 -0.064 0.000 0.984 207 E CA 0.367 56.748 56.400 -0.032 0.000 0.806 207 E CB 0.050 29.752 29.700 0.003 0.000 0.750 207 E HN 0.245 nan 8.360 nan 0.000 0.458 208 L N 0.463 121.624 121.223 -0.103 0.000 2.131 208 L HA -0.072 4.268 4.340 0.000 0.000 0.206 208 L C 2.609 179.375 176.870 -0.172 0.000 1.087 208 L CA 0.887 55.665 54.840 -0.105 0.000 0.767 208 L CB -0.281 41.733 42.059 -0.076 0.000 0.917 208 L HN 0.026 nan 8.230 nan 0.000 0.441 209 K N 0.313 120.513 120.400 -0.332 0.000 2.218 209 K HA -0.158 4.163 4.320 0.000 0.000 0.205 209 K C 1.621 178.125 176.600 -0.161 0.000 1.046 209 K CA 1.241 57.321 56.287 -0.346 0.000 0.933 209 K CB -0.021 32.165 32.500 -0.523 0.000 0.728 209 K HN 0.085 nan 8.250 nan 0.000 0.454 210 V N 0.661 120.505 119.914 -0.118 0.000 3.608 210 V HA 0.080 4.201 4.120 0.000 0.000 0.269 210 V C 1.318 177.392 176.094 -0.034 0.000 1.245 210 V CA 0.622 62.886 62.300 -0.060 0.000 1.138 210 V CB -0.246 31.550 31.823 -0.044 0.000 0.841 210 V HN 0.246 nan 8.190 nan 0.000 0.451 211 R N -0.443 120.036 120.500 -0.034 0.000 2.509 211 R HA 0.239 4.579 4.340 0.000 0.000 0.300 211 R C -0.279 176.024 176.300 0.005 0.000 0.985 211 R CA -0.545 55.552 56.100 -0.006 0.000 1.092 211 R CB 0.386 30.689 30.300 0.005 0.000 1.237 211 R HN 0.230 nan 8.270 nan 0.000 0.546 212 L N 0.846 122.067 121.223 -0.005 0.000 2.615 212 L HA -0.075 4.266 4.340 0.000 0.000 0.284 212 L C 1.537 178.422 176.870 0.025 0.000 1.237 212 L CA 1.838 56.686 54.840 0.013 0.000 0.905 212 L CB 0.017 42.082 42.059 0.009 0.000 1.149 212 L HN 0.639 nan 8.230 nan 0.000 0.499 213 G N 1.996 110.817 108.800 0.036 0.000 2.232 213 G HA2 -0.211 3.750 3.960 0.000 0.000 0.226 213 G HA3 -0.211 3.750 3.960 0.000 0.000 0.226 213 G C 0.413 175.333 174.900 0.033 0.000 0.996 213 G CA 0.024 45.144 45.100 0.034 0.000 0.626 213 G HN 0.561 nan 8.290 nan 0.000 0.509 214 E N 1.370 121.595 120.200 0.041 0.000 2.415 214 E HA 0.275 4.626 4.350 0.000 0.000 0.262 214 E C 0.354 176.983 176.600 0.049 0.000 1.038 214 E CA 0.089 56.523 56.400 0.057 0.000 0.921 214 E CB 0.502 30.248 29.700 0.077 0.000 0.950 214 E HN 0.315 nan 8.360 nan 0.000 0.438 215 K N 1.202 121.625 120.400 0.037 0.000 2.451 215 K HA 0.166 4.486 4.320 0.000 0.000 0.280 215 K C -0.308 176.250 176.600 -0.069 0.000 1.020 215 K CA -0.252 55.985 56.287 -0.083 0.000 1.008 215 K CB 0.772 33.161 32.500 -0.186 0.000 0.917 215 K HN 0.442 nan 8.250 nan 0.000 0.478 216 A N 3.201 125.946 122.820 -0.126 0.000 2.281 216 A HA 0.759 5.079 4.320 0.000 0.000 0.329 216 A C -0.961 176.506 177.584 -0.196 0.000 1.122 216 A CA -0.553 51.507 52.037 0.039 0.000 0.850 216 A CB 0.443 19.552 19.000 0.180 0.000 1.207 216 A HN 0.552 nan 8.150 nan 0.000 0.495 217 F N -0.232 119.795 119.950 0.128 0.000 2.613 217 F HA 0.533 5.060 4.527 0.000 0.000 0.314 217 F C -0.283 175.483 175.800 -0.057 0.000 1.075 217 F CA -0.818 57.204 58.000 0.036 0.000 0.945 217 F CB 1.796 40.803 39.000 0.011 0.000 1.310 217 F HN 0.334 nan 8.300 nan 0.000 0.467 218 I N 2.730 123.318 120.570 0.031 0.000 2.378 218 I HA 0.464 4.634 4.170 0.000 0.000 0.291 218 I C -0.583 175.475 176.117 -0.099 0.000 0.992 218 I CA -1.022 60.131 61.300 -0.246 0.000 1.154 218 I CB 1.410 39.177 38.000 -0.389 0.000 1.315 218 I HN 0.250 nan 8.210 nan 0.000 0.448 219 V N 7.552 127.398 119.914 -0.114 0.000 3.051 219 V HA 0.369 4.489 4.120 0.000 0.000 0.306 219 V C 0.640 176.701 176.094 -0.054 0.000 1.083 219 V CA 0.090 62.362 62.300 -0.047 0.000 1.104 219 V CB 1.405 33.226 31.823 -0.003 0.000 1.027 219 V HN 0.931 nan 8.190 nan 0.000 0.483 220 T N 0.000 114.538 114.554 -0.027 0.000 3.816 220 T HA 0.000 4.350 4.350 0.000 0.000 0.228 220 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 220 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658