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 1kxg_1_C DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.092 176.094 -0.003 0.000 1.182 142 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 142 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 143 T N 2.752 117.306 114.554 0.001 0.000 2.896 143 T HA 0.568 4.918 4.350 0.000 0.000 0.297 143 T C -1.061 173.644 174.700 0.009 0.000 1.108 143 T CA -0.381 61.721 62.100 0.004 0.000 1.004 143 T CB 2.386 71.258 68.868 0.008 0.000 1.159 143 T HN 0.945 nan 8.240 nan 0.000 0.499 144 Q N 3.014 122.823 119.800 0.015 0.000 2.390 144 Q HA 0.282 4.622 4.340 0.000 0.000 0.249 144 Q C -0.835 175.202 176.000 0.061 0.000 0.996 144 Q CA -0.817 55.002 55.803 0.028 0.000 0.899 144 Q CB 0.720 29.474 28.738 0.027 0.000 1.216 144 Q HN 0.557 nan 8.270 nan 0.000 0.465 145 D N 1.934 122.376 120.400 0.070 0.000 2.399 145 D HA 0.162 4.802 4.640 0.000 0.000 0.241 145 D C -0.091 176.302 176.300 0.155 0.000 1.133 145 D CA 0.088 54.152 54.000 0.107 0.000 0.890 145 D CB 0.645 41.511 40.800 0.111 0.000 1.201 145 D HN 0.586 nan 8.370 nan 0.000 0.432 146 C N 0.595 120.000 119.300 0.175 0.000 3.321 146 C HA 0.859 5.319 4.460 0.000 0.000 0.329 146 C C -1.200 173.871 174.990 0.136 0.000 1.394 146 C CA -1.077 58.062 59.018 0.202 0.000 1.291 146 C CB 0.455 28.370 27.740 0.292 0.000 1.606 146 C HN 0.668 nan 8.230 nan 0.000 0.463 147 L N 0.989 122.204 121.223 -0.015 0.000 2.526 147 L HA 0.655 4.995 4.340 0.000 0.000 0.263 147 L C -1.231 175.358 176.870 -0.469 0.000 0.943 147 L CA 0.034 54.728 54.840 -0.243 0.000 0.859 147 L CB 1.904 43.836 42.059 -0.212 0.000 1.313 147 L HN 1.024 nan 8.230 nan 0.000 0.406 148 Q N 4.262 123.592 119.800 -0.784 0.000 2.337 148 Q HA 0.669 5.009 4.340 0.000 0.000 0.270 148 Q C -1.963 173.726 176.000 -0.519 0.000 1.043 148 Q CA -0.683 54.711 55.803 -0.682 0.000 0.794 148 Q CB 2.190 30.454 28.738 -0.789 0.000 1.281 148 Q HN 0.694 nan 8.270 nan 0.000 0.446 149 L N 4.914 125.880 121.223 -0.430 0.000 2.334 149 L HA 0.689 5.029 4.340 0.000 0.000 0.273 149 L C -0.235 176.606 176.870 -0.049 0.000 1.013 149 L CA -1.034 53.638 54.840 -0.280 0.000 0.816 149 L CB 1.683 43.425 42.059 -0.528 0.000 1.278 149 L HN 0.643 nan 8.230 nan 0.000 0.431 150 I N -0.803 119.906 120.570 0.232 0.000 2.828 150 I HA 0.791 4.961 4.170 0.000 0.000 0.302 150 I C 0.010 176.468 176.117 0.567 0.000 1.101 150 I CA -1.032 60.516 61.300 0.414 0.000 1.031 150 I CB 2.033 40.179 38.000 0.244 0.000 1.231 150 I HN 0.616 nan 8.210 nan 0.000 0.427 151 A N 2.583 125.693 122.820 0.484 0.000 2.531 151 A HA 0.073 4.394 4.320 0.000 0.000 0.236 151 A C -0.197 177.442 177.584 0.091 0.000 1.062 151 A CA 0.282 52.404 52.037 0.142 0.000 0.760 151 A CB -0.067 18.932 19.000 -0.002 0.000 0.995 151 A HN 0.795 nan 8.150 nan 0.000 0.501 152 D N 1.760 122.160 120.400 0.001 0.000 2.428 152 D HA 0.248 4.888 4.640 0.000 0.000 0.221 152 D C 1.387 177.674 176.300 -0.022 0.000 1.123 152 D CA 0.441 54.448 54.000 0.012 0.000 0.869 152 D CB 0.591 41.395 40.800 0.006 0.000 1.032 152 D HN 0.456 nan 8.370 nan 0.000 0.506 153 S N 2.642 118.341 115.700 -0.002 0.000 2.500 153 S HA -0.184 4.286 4.470 0.000 0.000 0.239 153 S C 0.907 175.499 174.600 -0.013 0.000 0.989 153 S CA 0.558 58.751 58.200 -0.011 0.000 0.951 153 S CB -0.318 62.885 63.200 0.004 0.000 0.759 153 S HN 0.663 nan 8.310 nan 0.000 0.523 154 E N 0.503 120.699 120.200 -0.008 0.000 2.499 154 E HA 0.302 4.652 4.350 0.000 0.000 0.207 154 E C -0.742 175.850 176.600 -0.013 0.000 1.034 154 E CA -0.468 55.927 56.400 -0.007 0.000 1.098 154 E CB 0.143 29.844 29.700 0.001 0.000 1.148 154 E HN 0.220 nan 8.360 nan 0.000 0.447 155 T N 2.275 116.813 114.554 -0.026 0.000 2.993 155 T HA 0.337 4.687 4.350 0.000 0.000 0.312 155 T C -2.771 171.900 174.700 -0.048 0.000 1.115 155 T CA -1.298 60.782 62.100 -0.033 0.000 1.027 155 T CB 2.185 71.033 68.868 -0.035 0.000 1.116 155 T HN 0.065 nan 8.240 nan 0.000 0.464 156 P HA 0.250 nan 4.420 nan 0.000 0.277 156 P C 0.133 177.398 177.300 -0.059 0.000 1.240 156 P CA -0.373 62.699 63.100 -0.045 0.000 0.798 156 P CB 0.273 31.955 31.700 -0.029 0.000 0.979 157 T N -0.396 114.118 114.554 -0.067 0.000 2.855 157 T HA 0.260 4.610 4.350 0.000 0.000 0.314 157 T C 0.616 175.303 174.700 -0.022 0.000 1.077 157 T CA -0.384 61.672 62.100 -0.074 0.000 1.095 157 T CB -0.094 68.727 68.868 -0.078 0.000 0.987 157 T HN 0.230 nan 8.240 nan 0.000 0.546 158 I N 2.202 122.785 120.570 0.021 0.000 2.331 158 I HA 0.208 4.378 4.170 0.000 0.000 0.292 158 I C 0.311 176.528 176.117 0.167 0.000 0.998 158 I CA -0.860 60.487 61.300 0.078 0.000 1.267 158 I CB 1.356 39.398 38.000 0.071 0.000 1.386 158 I HN 0.501 nan 8.210 nan 0.000 0.476 159 Q N 6.939 126.810 119.800 0.119 0.000 2.331 159 Q HA 0.464 4.804 4.340 0.000 0.000 0.257 159 Q C -0.819 175.285 176.000 0.172 0.000 0.957 159 Q CA -0.414 55.470 55.803 0.134 0.000 0.923 159 Q CB 1.895 30.669 28.738 0.061 0.000 1.212 159 Q HN 0.386 nan 8.270 nan 0.000 0.443 160 K N 0.230 120.808 120.400 0.297 0.000 2.535 160 K HA 0.350 4.670 4.320 0.000 0.000 0.251 160 K C 0.112 176.917 176.600 0.341 0.000 0.942 160 K CA -0.389 56.067 56.287 0.281 0.000 0.798 160 K CB 2.193 34.837 32.500 0.239 0.000 1.267 160 K HN 0.750 nan 8.250 nan 0.000 0.434 161 G N 1.647 110.556 108.800 0.183 0.000 2.341 161 G HA2 -0.350 3.610 3.960 0.000 0.000 0.292 161 G HA3 -0.350 3.610 3.960 0.000 0.000 0.292 161 G C 0.155 175.032 174.900 -0.040 0.000 1.021 161 G CA 1.188 46.360 45.100 0.120 0.000 0.905 161 G HN 0.697 nan 8.290 nan 0.000 0.508 162 S N -3.524 112.151 115.700 -0.041 0.000 3.228 162 S HA -0.221 4.249 4.470 0.000 0.000 0.282 162 S C 0.436 174.902 174.600 -0.223 0.000 1.286 162 S CA 1.657 59.768 58.200 -0.149 0.000 1.066 162 S CB -1.473 61.590 63.200 -0.227 0.000 1.277 162 S HN 1.041 nan 8.310 nan 0.000 0.661 163 Y N 0.856 121.137 120.300 -0.032 0.000 2.496 163 Y HA 0.609 5.159 4.550 0.000 0.000 0.331 163 Y C 0.887 176.634 175.900 -0.255 0.000 1.140 163 Y CA -0.735 57.235 58.100 -0.215 0.000 1.166 163 Y CB 1.245 39.461 38.460 -0.407 0.000 1.249 163 Y HN -0.011 nan 8.280 nan 0.000 0.479 164 T N 3.442 117.874 114.554 -0.203 0.000 2.770 164 T HA 0.483 4.833 4.350 0.000 0.000 0.283 164 T C -1.225 173.231 174.700 -0.407 0.000 0.988 164 T CA -0.476 61.517 62.100 -0.177 0.000 0.957 164 T CB -0.234 68.571 68.868 -0.105 0.000 0.930 164 T HN 0.219 nan 8.240 nan 0.000 0.443 165 F N 2.273 122.184 119.950 -0.065 0.000 2.426 165 F HA 0.442 4.969 4.527 0.000 0.000 0.348 165 F C 0.405 176.041 175.800 -0.274 0.000 1.124 165 F CA -1.086 56.828 58.000 -0.143 0.000 1.008 165 F CB 1.124 40.062 39.000 -0.103 0.000 1.139 165 F HN 0.189 nan 8.300 nan 0.000 0.452 166 V N 5.824 125.548 119.914 -0.316 0.000 2.585 166 V HA 0.105 4.225 4.120 0.000 0.000 0.296 166 V C -1.844 173.745 176.094 -0.841 0.000 1.035 166 V CA -1.238 60.666 62.300 -0.660 0.000 1.084 166 V CB 0.378 31.536 31.823 -1.108 0.000 0.953 166 V HN 0.478 nan 8.190 nan 0.000 0.483 167 P HA 0.192 nan 4.420 nan 0.000 0.287 167 P C -1.086 175.983 177.300 -0.386 0.000 1.281 167 P CA -0.429 62.449 63.100 -0.370 0.000 0.781 167 P CB 0.535 32.126 31.700 -0.181 0.000 0.903 168 W N 3.395 124.712 121.300 0.028 0.000 2.516 168 W HA 0.589 5.249 4.660 0.000 0.000 0.343 168 W C -0.033 176.496 176.519 0.016 0.000 1.094 168 W CA -0.892 56.472 57.345 0.032 0.000 1.250 168 W CB 1.309 30.802 29.460 0.055 0.000 1.308 168 W HN 0.089 nan 8.180 nan 0.000 0.588 169 L N 2.781 124.199 121.223 0.326 0.000 2.386 169 L HA 0.400 4.740 4.340 0.000 0.000 0.271 169 L C -0.670 176.269 176.870 0.116 0.000 0.993 169 L CA -1.414 53.527 54.840 0.168 0.000 0.819 169 L CB 1.698 43.834 42.059 0.128 0.000 1.294 169 L HN 0.226 nan 8.230 nan 0.000 0.414 170 L N 1.749 123.004 121.223 0.053 0.000 2.418 170 L HA 0.109 4.449 4.340 0.000 0.000 0.274 170 L C 1.060 177.927 176.870 -0.006 0.000 1.135 170 L CA 0.898 55.729 54.840 -0.014 0.000 0.870 170 L CB 1.380 43.430 42.059 -0.015 0.000 1.154 170 L HN 0.721 nan 8.230 nan 0.000 0.462 171 S N 4.919 120.574 115.700 -0.074 0.000 2.387 171 S HA 0.247 4.717 4.470 0.000 0.000 0.221 171 S C -0.016 174.651 174.600 0.111 0.000 1.041 171 S CA 0.615 58.813 58.200 -0.003 0.000 0.959 171 S CB -0.036 63.127 63.200 -0.062 0.000 0.843 171 S HN 0.646 nan 8.310 nan 0.000 0.488 172 F N -0.313 119.640 119.950 0.005 0.000 2.725 172 F HA 0.696 5.223 4.527 0.000 0.000 0.309 172 F C -1.249 174.548 175.800 -0.005 0.000 1.132 172 F CA -1.359 56.642 58.000 0.003 0.000 0.957 172 F CB 0.994 39.998 39.000 0.006 0.000 1.286 172 F HN -0.065 nan 8.300 nan 0.000 0.440 173 K N 2.403 122.968 120.400 0.274 0.000 2.482 173 K HA 0.639 4.959 4.320 0.000 0.000 0.251 173 K C -1.794 174.932 176.600 0.210 0.000 0.936 173 K CA -0.831 55.551 56.287 0.160 0.000 0.791 173 K CB 2.331 34.861 32.500 0.051 0.000 1.213 173 K HN 0.999 nan 8.250 nan 0.000 0.428 174 R N 2.990 123.608 120.500 0.196 0.000 2.476 174 R HA 0.484 4.824 4.340 0.000 0.000 0.305 174 R C -0.394 175.965 176.300 0.098 0.000 0.965 174 R CA 0.435 56.618 56.100 0.139 0.000 0.867 174 R CB 1.447 31.838 30.300 0.150 0.000 1.176 174 R HN 0.953 nan 8.270 nan 0.000 0.447 175 G N 1.637 110.478 108.800 0.068 0.000 2.632 175 G HA2 -0.308 3.652 3.960 0.000 0.000 0.224 175 G HA3 -0.308 3.652 3.960 0.000 0.000 0.224 175 G C 0.109 175.040 174.900 0.052 0.000 1.341 175 G CA 0.062 45.197 45.100 0.057 0.000 0.880 175 G HN 0.802 nan 8.290 nan 0.000 0.566 176 S N -1.642 114.089 115.700 0.052 0.000 2.733 176 S HA 0.591 5.061 4.470 0.000 0.000 0.247 176 S C 2.069 176.702 174.600 0.055 0.000 1.043 176 S CA 1.140 59.366 58.200 0.044 0.000 1.066 176 S CB 0.793 64.013 63.200 0.034 0.000 1.045 176 S HN 2.168 nan 8.310 nan 0.000 0.586 177 A N 1.483 124.356 122.820 0.088 0.000 2.067 177 A HA 0.420 4.740 4.320 0.000 0.000 0.219 177 A C 0.710 178.359 177.584 0.108 0.000 1.158 177 A CA 0.674 52.795 52.037 0.139 0.000 0.661 177 A CB -0.326 18.811 19.000 0.229 0.000 0.801 177 A HN 0.580 nan 8.150 nan 0.000 0.452 178 L N -0.536 120.722 121.223 0.059 0.000 2.386 178 L HA 0.544 4.884 4.340 0.000 0.000 0.271 178 L C -0.648 176.191 176.870 -0.052 0.000 0.993 178 L CA -0.465 54.356 54.840 -0.032 0.000 0.819 178 L CB 2.221 44.254 42.059 -0.044 0.000 1.294 178 L HN 0.190 nan 8.230 nan 0.000 0.414 179 E N 1.185 121.333 120.200 -0.087 0.000 2.393 179 E HA 0.311 4.661 4.350 0.000 0.000 0.273 179 E C -1.493 175.047 176.600 -0.101 0.000 0.918 179 E CA -0.835 55.520 56.400 -0.075 0.000 0.773 179 E CB 3.143 32.812 29.700 -0.051 0.000 1.275 179 E HN 0.500 nan 8.360 nan 0.000 0.451 180 E N 2.417 122.568 120.200 -0.082 0.000 2.174 180 E HA 0.242 4.592 4.350 0.000 0.000 0.282 180 E C -1.184 175.389 176.600 -0.045 0.000 0.992 180 E CA -0.443 55.911 56.400 -0.077 0.000 0.803 180 E CB 0.955 30.618 29.700 -0.061 0.000 1.090 180 E HN 0.273 nan 8.360 nan 0.000 0.396 181 K N 4.402 124.779 120.400 -0.040 0.000 2.565 181 K HA 0.114 4.434 4.320 0.000 0.000 0.249 181 K C -1.018 175.570 176.600 -0.021 0.000 0.958 181 K CA -0.392 55.877 56.287 -0.030 0.000 0.806 181 K CB 0.966 33.440 32.500 -0.043 0.000 1.194 181 K HN 0.684 nan 8.250 nan 0.000 0.434 182 E N 2.783 122.974 120.200 -0.014 0.000 2.269 182 E HA -0.315 4.035 4.350 0.000 0.000 0.223 182 E C -0.523 176.076 176.600 -0.003 0.000 1.244 182 E CA 0.827 57.215 56.400 -0.019 0.000 0.713 182 E CB -1.190 28.484 29.700 -0.043 0.000 1.178 182 E HN 0.920 nan 8.360 nan 0.000 0.370 183 N N -0.680 118.052 118.700 0.054 0.000 2.782 183 N HA -0.205 4.535 4.740 0.000 0.000 0.251 183 N C -1.084 174.551 175.510 0.208 0.000 1.101 183 N CA 2.130 55.278 53.050 0.163 0.000 0.764 183 N CB -0.133 38.414 38.487 0.101 0.000 1.122 183 N HN 0.488 nan 8.380 nan 0.000 0.561 184 K N -0.309 120.145 120.400 0.091 0.000 2.433 184 K HA 0.562 4.882 4.320 0.000 0.000 0.252 184 K C -0.406 176.174 176.600 -0.033 0.000 1.015 184 K CA -0.903 55.425 56.287 0.068 0.000 0.860 184 K CB 1.598 34.102 32.500 0.007 0.000 1.359 184 K HN -0.009 nan 8.250 nan 0.000 0.452 185 I N 2.580 123.095 120.570 -0.091 0.000 2.312 185 I HA 0.175 4.345 4.170 0.000 0.000 0.290 185 I C -0.793 175.214 176.117 -0.183 0.000 1.008 185 I CA -0.892 60.278 61.300 -0.217 0.000 1.226 185 I CB 1.013 38.767 38.000 -0.410 0.000 1.371 185 I HN 0.270 nan 8.210 nan 0.000 0.468 186 L N 8.634 129.760 121.223 -0.162 0.000 2.289 186 L HA 0.467 4.807 4.340 0.000 0.000 0.285 186 L C -0.485 176.279 176.870 -0.176 0.000 1.049 186 L CA -0.228 54.524 54.840 -0.146 0.000 0.804 186 L CB 1.566 43.565 42.059 -0.101 0.000 1.195 186 L HN 0.271 nan 8.230 nan 0.000 0.428 187 V N 6.497 126.290 119.914 -0.201 0.000 2.406 187 V HA 0.342 4.462 4.120 0.000 0.000 0.272 187 V C 0.788 176.823 176.094 -0.098 0.000 1.043 187 V CA -0.515 61.652 62.300 -0.221 0.000 0.915 187 V CB 0.832 32.467 31.823 -0.313 0.000 0.988 187 V HN 0.778 nan 8.190 nan 0.000 0.466 188 K N 2.710 123.089 120.400 -0.034 0.000 2.354 188 K HA 0.302 4.622 4.320 0.000 0.000 0.194 188 K C 0.258 176.885 176.600 0.045 0.000 1.045 188 K CA 0.302 56.591 56.287 0.003 0.000 1.026 188 K CB 0.816 33.322 32.500 0.011 0.000 0.866 188 K HN 0.691 nan 8.250 nan 0.000 0.530 189 E N 0.584 120.848 120.200 0.105 0.000 2.275 189 E HA 0.217 4.567 4.350 0.000 0.000 0.270 189 E C -1.174 175.553 176.600 0.213 0.000 0.882 189 E CA -0.348 56.134 56.400 0.138 0.000 0.758 189 E CB 1.970 31.754 29.700 0.141 0.000 1.195 189 E HN -0.178 nan 8.360 nan 0.000 0.419 190 T N 1.562 116.200 114.554 0.140 0.000 2.930 190 T HA 0.525 4.875 4.350 0.000 0.000 0.306 190 T C 0.253 175.040 174.700 0.145 0.000 1.045 190 T CA 0.257 62.444 62.100 0.145 0.000 1.134 190 T CB 0.862 69.776 68.868 0.076 0.000 0.961 190 T HN 0.707 nan 8.240 nan 0.000 0.545 191 G N 1.304 110.203 108.800 0.164 0.000 2.317 191 G HA2 0.361 4.321 3.960 0.000 0.000 0.293 191 G HA3 0.361 4.321 3.960 0.000 0.000 0.293 191 G C -2.180 172.655 174.900 -0.109 0.000 1.287 191 G CA -0.986 44.099 45.100 -0.025 0.000 0.850 191 G HN 0.522 nan 8.290 nan 0.000 0.515 192 Y N -0.359 119.821 120.300 -0.199 0.000 2.320 192 Y HA 0.715 5.264 4.550 -0.000 0.000 0.334 192 Y C -0.200 175.529 175.900 -0.285 0.000 1.055 192 Y CA -0.006 58.058 58.100 -0.061 0.000 1.143 192 Y CB 1.511 39.962 38.460 -0.015 0.000 1.193 192 Y HN 0.354 nan 8.280 nan 0.000 0.477 193 F N 3.054 123.148 119.950 0.239 0.000 2.551 193 F HA 0.347 4.874 4.527 0.000 0.000 0.316 193 F C -0.814 175.149 175.800 0.272 0.000 1.089 193 F CA -1.315 56.810 58.000 0.209 0.000 0.915 193 F CB 1.259 40.322 39.000 0.105 0.000 1.186 193 F HN 0.272 nan 8.300 nan 0.000 0.456 194 F N 4.642 124.776 119.950 0.307 0.000 2.411 194 F HA 0.707 5.234 4.527 0.000 0.000 0.355 194 F C -0.835 175.134 175.800 0.282 0.000 1.117 194 F CA -1.022 57.129 58.000 0.252 0.000 1.139 194 F CB 0.289 39.411 39.000 0.203 0.000 1.120 194 F HN 0.269 nan 8.300 nan 0.000 0.493 195 I N 7.893 128.260 120.570 -0.338 0.000 2.474 195 I HA 0.382 4.552 4.170 0.000 0.000 0.294 195 I C -1.233 174.617 176.117 -0.444 0.000 1.005 195 I CA -0.998 60.133 61.300 -0.282 0.000 1.113 195 I CB 1.688 39.695 38.000 0.011 0.000 1.289 195 I HN 0.615 nan 8.210 nan 0.000 0.436 196 Y N 2.995 123.090 120.300 -0.341 0.000 2.588 196 Y HA 0.958 5.508 4.550 -0.000 0.000 0.343 196 Y C -0.441 175.422 175.900 -0.062 0.000 1.065 196 Y CA -1.299 56.611 58.100 -0.318 0.000 1.038 196 Y CB 1.897 40.216 38.460 -0.235 0.000 1.297 196 Y HN 0.600 nan 8.280 nan 0.000 0.467 197 G N 1.327 110.056 108.800 -0.119 0.000 2.759 197 G HA2 0.496 4.456 3.960 0.000 0.000 0.297 197 G HA3 0.496 4.456 3.960 0.000 0.000 0.297 197 G C -2.561 172.161 174.900 -0.297 0.000 1.434 197 G CA -0.933 44.091 45.100 -0.126 0.000 0.980 197 G HN 0.861 nan 8.290 nan 0.000 0.531 198 Q N 0.519 119.994 119.800 -0.540 0.000 2.359 198 Q HA 0.739 5.079 4.340 0.000 0.000 0.274 198 Q C -1.734 173.949 176.000 -0.528 0.000 1.074 198 Q CA -0.727 54.780 55.803 -0.492 0.000 0.810 198 Q CB 3.005 31.358 28.738 -0.642 0.000 1.342 198 Q HN 0.502 nan 8.270 nan 0.000 0.427 199 V N 3.087 122.768 119.914 -0.388 0.000 2.841 199 V HA 0.458 4.578 4.120 0.000 0.000 0.310 199 V C -1.319 174.519 176.094 -0.427 0.000 1.090 199 V CA -0.896 61.107 62.300 -0.495 0.000 0.930 199 V CB 1.907 33.261 31.823 -0.782 0.000 1.014 199 V HN 0.755 nan 8.190 nan 0.000 0.425 200 L N 4.627 125.606 121.223 -0.405 0.000 2.280 200 L HA 0.614 4.954 4.340 0.000 0.000 0.287 200 L C -1.169 175.484 176.870 -0.363 0.000 1.023 200 L CA -0.043 54.651 54.840 -0.244 0.000 0.819 200 L CB 0.583 42.585 42.059 -0.095 0.000 1.212 200 L HN 0.552 nan 8.230 nan 0.000 0.420 201 Y N 2.397 122.695 120.300 -0.003 0.000 2.323 201 Y HA 0.471 5.022 4.550 0.000 0.000 0.331 201 Y C 1.204 177.098 175.900 -0.010 0.000 1.092 201 Y CA -0.132 57.959 58.100 -0.015 0.000 1.150 201 Y CB 1.745 40.196 38.460 -0.015 0.000 1.200 201 Y HN 0.666 nan 8.280 nan 0.000 0.472 202 T N -2.380 112.246 114.554 0.119 0.000 3.339 202 T HA 0.148 4.498 4.350 0.000 0.000 0.292 202 T C -0.531 174.204 174.700 0.059 0.000 1.012 202 T CA -0.549 61.591 62.100 0.067 0.000 0.937 202 T CB -0.178 68.707 68.868 0.028 0.000 1.164 202 T HN 0.490 nan 8.240 nan 0.000 0.509 203 D N 2.293 122.740 120.400 0.078 0.000 2.177 203 D HA 0.201 4.841 4.640 0.000 0.000 0.247 203 D C 0.938 177.248 176.300 0.017 0.000 1.063 203 D CA -0.450 53.573 54.000 0.037 0.000 0.867 203 D CB 1.778 42.596 40.800 0.029 0.000 1.168 203 D HN 0.463 nan 8.370 nan 0.000 0.445 204 K N 1.335 121.741 120.400 0.010 0.000 2.444 204 K HA 0.029 4.349 4.320 0.000 0.000 0.193 204 K C 0.991 177.595 176.600 0.007 0.000 1.024 204 K CA -0.272 56.022 56.287 0.012 0.000 1.077 204 K CB 0.079 32.589 32.500 0.016 0.000 0.833 204 K HN 0.174 nan 8.250 nan 0.000 0.517 205 T N 0.725 115.267 114.554 -0.020 0.000 2.595 205 T HA -0.150 4.200 4.350 0.000 0.000 0.339 205 T C 1.033 175.723 174.700 -0.016 0.000 1.059 205 T CA 0.266 62.347 62.100 -0.031 0.000 1.035 205 T CB 0.163 68.956 68.868 -0.125 0.000 1.003 205 T HN 0.448 nan 8.240 nan 0.000 0.540 206 Y N 0.456 120.735 120.300 -0.035 0.000 2.314 206 Y HA 0.537 5.087 4.550 0.000 0.000 0.293 206 Y C 0.404 176.274 175.900 -0.050 0.000 1.129 206 Y CA 0.226 58.305 58.100 -0.035 0.000 1.201 206 Y CB -0.219 38.223 38.460 -0.031 0.000 0.999 206 Y HN 0.613 nan 8.280 nan 0.000 0.541 207 A N 1.325 123.736 122.820 -0.682 0.000 2.513 207 A HA 0.677 4.997 4.320 0.000 0.000 0.296 207 A C -1.175 176.093 177.584 -0.528 0.000 1.052 207 A CA -0.873 50.862 52.037 -0.503 0.000 0.714 207 A CB 1.065 19.813 19.000 -0.420 0.000 1.279 207 A HN 0.154 nan 8.150 nan 0.000 0.397 208 M N 1.106 120.428 119.600 -0.464 0.000 2.591 208 M HA 0.840 5.320 4.480 0.000 0.000 0.306 208 M C 0.275 176.105 176.300 -0.784 0.000 1.190 208 M CA -0.306 54.592 55.300 -0.670 0.000 0.889 208 M CB 1.743 33.815 32.600 -0.881 0.000 1.728 208 M HN 1.463 nan 8.290 nan 0.000 0.458 209 G N 0.770 109.120 108.800 -0.750 0.000 2.451 209 G HA2 0.589 4.549 3.960 0.000 0.000 0.292 209 G HA3 0.589 4.549 3.960 0.000 0.000 0.292 209 G C -1.825 173.069 174.900 -0.010 0.000 1.427 209 G CA -0.694 44.180 45.100 -0.376 0.000 0.792 209 G HN 0.957 nan 8.290 nan 0.000 0.498 210 H N -1.463 117.627 119.070 0.034 0.000 2.907 210 H HA 0.798 5.354 4.556 0.000 0.000 0.361 210 H C -1.409 173.893 175.328 -0.045 0.000 1.194 210 H CA -1.101 54.952 56.048 0.008 0.000 1.152 210 H CB 1.760 31.538 29.762 0.028 0.000 1.867 210 H HN 0.493 nan 8.280 nan 0.000 0.561 211 L N 1.764 122.993 121.223 0.009 0.000 2.362 211 L HA 0.460 4.800 4.340 0.000 0.000 0.275 211 L C -0.216 176.627 176.870 -0.046 0.000 0.998 211 L CA -0.819 53.988 54.840 -0.054 0.000 0.820 211 L CB 2.254 44.265 42.059 -0.080 0.000 1.270 211 L HN 0.442 nan 8.230 nan 0.000 0.415 212 I N 3.074 123.633 120.570 -0.019 0.000 2.297 212 I HA 0.260 4.430 4.170 0.000 0.000 0.291 212 I C -0.179 175.910 176.117 -0.046 0.000 1.033 212 I CA -0.180 61.109 61.300 -0.018 0.000 1.253 212 I CB 1.098 39.175 38.000 0.128 0.000 1.396 212 I HN 0.637 nan 8.210 nan 0.000 0.476 213 Q N 6.077 125.844 119.800 -0.055 0.000 2.257 213 Q HA 0.570 4.910 4.340 0.000 0.000 0.262 213 Q C -0.455 175.516 176.000 -0.047 0.000 0.997 213 Q CA -0.955 54.808 55.803 -0.067 0.000 0.873 213 Q CB 2.773 31.466 28.738 -0.075 0.000 1.312 213 Q HN 0.476 nan 8.270 nan 0.000 0.450 214 R N 1.637 122.094 120.500 -0.071 0.000 2.393 214 R HA 0.287 4.627 4.340 0.000 0.000 0.315 214 R C -1.243 175.016 176.300 -0.068 0.000 0.952 214 R CA -0.777 55.279 56.100 -0.073 0.000 0.842 214 R CB 0.909 31.153 30.300 -0.093 0.000 1.163 214 R HN 0.294 nan 8.270 nan 0.000 0.450 215 K N 4.267 124.626 120.400 -0.070 0.000 2.266 215 K HA 0.187 4.507 4.320 0.000 0.000 0.274 215 K C -0.799 175.749 176.600 -0.087 0.000 1.090 215 K CA -0.256 55.989 56.287 -0.070 0.000 0.925 215 K CB 0.607 33.065 32.500 -0.069 0.000 1.225 215 K HN 0.392 nan 8.250 nan 0.000 0.458 216 K N 2.636 122.986 120.400 -0.083 0.000 2.382 216 K HA 0.021 4.341 4.320 0.000 0.000 0.275 216 K C 0.682 177.203 176.600 -0.132 0.000 1.009 216 K CA -0.237 55.991 56.287 -0.098 0.000 0.970 216 K CB 1.411 33.871 32.500 -0.067 0.000 0.934 216 K HN 0.337 nan 8.250 nan 0.000 0.479 217 V N 3.497 123.288 119.914 -0.206 0.000 2.951 217 V HA -0.056 4.064 4.120 0.000 0.000 0.255 217 V C -0.112 175.809 176.094 -0.289 0.000 1.088 217 V CA 1.176 63.305 62.300 -0.284 0.000 1.109 217 V CB -0.194 31.387 31.823 -0.404 0.000 0.724 217 V HN 0.602 nan 8.190 nan 0.000 0.471 218 H N -0.803 118.199 119.070 -0.112 0.000 2.529 218 H HA 0.670 5.226 4.556 -0.000 0.000 0.348 218 H C -0.874 174.237 175.328 -0.360 0.000 1.079 218 H CA -0.630 55.275 56.048 -0.239 0.000 1.198 218 H CB 1.804 31.532 29.762 -0.057 0.000 1.521 218 H HN 0.016 nan 8.280 nan 0.000 0.514 219 V N 4.459 124.057 119.914 -0.527 0.000 2.638 219 V HA 0.442 4.562 4.120 0.000 0.000 0.306 219 V C -0.814 174.826 176.094 -0.756 0.000 1.052 219 V CA -0.706 61.334 62.300 -0.433 0.000 0.885 219 V CB 1.536 33.230 31.823 -0.215 0.000 0.999 219 V HN 0.516 nan 8.190 nan 0.000 0.424 220 F N 1.322 121.286 119.950 0.022 0.000 2.603 220 F HA 0.832 5.359 4.527 -0.000 0.000 0.317 220 F C 1.087 176.892 175.800 0.007 0.000 1.066 220 F CA 0.296 58.302 58.000 0.010 0.000 0.941 220 F CB 1.990 40.992 39.000 0.003 0.000 1.291 220 F HN 0.861 nan 8.300 nan 0.000 0.472 221 G N 1.402 110.325 108.800 0.204 0.000 2.651 221 G HA2 -0.302 3.658 3.960 0.000 0.000 0.315 221 G HA3 -0.302 3.658 3.960 0.000 0.000 0.315 221 G C 0.361 175.301 174.900 0.066 0.000 1.258 221 G CA 0.670 45.837 45.100 0.112 0.000 1.002 221 G HN 0.684 nan 8.290 nan 0.000 0.551 222 D N 2.002 122.434 120.400 0.053 0.000 2.349 222 D HA 0.145 4.785 4.640 0.000 0.000 0.214 222 D C 0.946 177.264 176.300 0.029 0.000 1.063 222 D CA 0.289 54.309 54.000 0.034 0.000 0.847 222 D CB 0.278 41.094 40.800 0.027 0.000 0.933 222 D HN 0.618 nan 8.370 nan 0.000 0.513 223 E N 0.854 121.079 120.200 0.041 0.000 2.408 223 E HA 0.201 4.551 4.350 0.000 0.000 0.259 223 E C 0.270 176.876 176.600 0.010 0.000 1.110 223 E CA -0.032 56.387 56.400 0.031 0.000 0.929 223 E CB 1.369 31.100 29.700 0.052 0.000 0.971 223 E HN 0.068 nan 8.360 nan 0.000 0.438 224 L N 0.955 122.180 121.223 0.004 0.000 2.399 224 L HA 0.094 4.434 4.340 0.000 0.000 0.265 224 L C 1.576 178.434 176.870 -0.019 0.000 1.089 224 L CA -0.121 54.716 54.840 -0.006 0.000 0.802 224 L CB 1.187 43.247 42.059 0.001 0.000 1.180 224 L HN 0.545 nan 8.230 nan 0.000 0.454 225 S N 1.054 116.739 115.700 -0.026 0.000 2.377 225 S HA 0.017 4.487 4.470 0.000 0.000 0.223 225 S C 0.347 174.925 174.600 -0.037 0.000 1.030 225 S CA 0.422 58.599 58.200 -0.040 0.000 0.970 225 S CB 0.089 63.264 63.200 -0.041 0.000 0.830 225 S HN 0.370 nan 8.310 nan 0.000 0.473 226 L N 3.395 124.605 121.223 -0.022 0.000 2.298 226 L HA 0.662 5.002 4.340 0.000 0.000 0.284 226 L C -0.790 176.067 176.870 -0.021 0.000 1.013 226 L CA -0.609 54.217 54.840 -0.023 0.000 0.824 226 L CB 1.572 43.628 42.059 -0.005 0.000 1.221 226 L HN 0.187 nan 8.230 nan 0.000 0.418 227 V N 0.965 120.855 119.914 -0.041 0.000 2.962 227 V HA 0.695 4.815 4.120 0.000 0.000 0.313 227 V C -0.068 175.980 176.094 -0.076 0.000 1.099 227 V CA -0.491 61.780 62.300 -0.048 0.000 0.971 227 V CB 1.811 33.603 31.823 -0.051 0.000 1.028 227 V HN 0.684 nan 8.190 nan 0.000 0.430 228 T N 3.958 118.465 114.554 -0.079 0.000 2.817 228 T HA 0.521 4.871 4.350 0.000 0.000 0.293 228 T C 0.964 175.548 174.700 -0.192 0.000 0.964 228 T CA -0.112 61.922 62.100 -0.110 0.000 1.085 228 T CB 1.193 70.017 68.868 -0.074 0.000 0.921 228 T HN 0.646 nan 8.240 nan 0.000 0.502 229 L N 1.851 122.892 121.223 -0.304 0.000 2.189 229 L HA 0.383 4.723 4.340 0.000 0.000 0.199 229 L C -0.223 176.097 176.870 -0.916 0.000 1.074 229 L CA 0.803 55.236 54.840 -0.678 0.000 0.783 229 L CB 0.167 41.719 42.059 -0.844 0.000 0.955 229 L HN 0.541 nan 8.230 nan 0.000 0.460 230 F N -0.810 119.124 119.950 -0.026 0.000 2.613 230 F HA 0.541 5.068 4.527 -0.000 0.000 0.310 230 F C -0.255 175.497 175.800 -0.080 0.000 1.085 230 F CA -1.012 56.964 58.000 -0.040 0.000 0.945 230 F CB 1.567 40.543 39.000 -0.040 0.000 1.298 230 F HN -0.127 nan 8.300 nan 0.000 0.455 231 R N 0.332 120.882 120.500 0.083 0.000 2.774 231 R HA 0.876 5.216 4.340 0.000 0.000 0.272 231 R C -2.121 174.094 176.300 -0.141 0.000 1.000 231 R CA -0.690 55.364 56.100 -0.076 0.000 0.906 231 R CB 1.644 31.901 30.300 -0.072 0.000 1.227 231 R HN 0.791 nan 8.270 nan 0.000 0.468 232 c N 2.450 120.851 118.600 -0.332 0.000 2.634 232 c HA 0.833 5.403 4.570 0.000 0.000 0.313 232 c C -0.639 173.314 174.090 -0.229 0.000 1.198 232 c CA -0.550 55.607 56.329 -0.286 0.000 1.605 232 c CB 0.973 43.214 42.510 -0.447 0.000 2.196 232 c HN 0.870 nan 8.230 nan 0.000 0.486 233 I N 4.094 124.589 120.570 -0.124 0.000 2.775 233 I HA 0.460 4.630 4.170 0.000 0.000 0.295 233 I C -1.698 174.368 176.117 -0.086 0.000 1.287 233 I CA -0.127 61.091 61.300 -0.136 0.000 1.029 233 I CB 1.974 39.903 38.000 -0.117 0.000 1.282 233 I HN 0.582 nan 8.210 nan 0.000 0.426 234 Q N 5.318 125.041 119.800 -0.128 0.000 2.331 234 Q HA 0.424 4.764 4.340 0.000 0.000 0.272 234 Q C -1.357 174.591 176.000 -0.086 0.000 1.062 234 Q CA -0.837 54.926 55.803 -0.066 0.000 0.806 234 Q CB 2.549 31.280 28.738 -0.012 0.000 1.312 234 Q HN 0.581 nan 8.270 nan 0.000 0.431 235 N N 2.106 120.790 118.700 -0.026 0.000 2.508 235 N HA 0.302 5.042 4.740 0.000 0.000 0.264 235 N C -0.358 175.147 175.510 -0.007 0.000 1.216 235 N CA 0.223 53.272 53.050 -0.002 0.000 0.943 235 N CB 0.687 39.199 38.487 0.041 0.000 1.113 235 N HN 0.387 nan 8.380 nan 0.000 0.447 236 M N 2.260 121.855 119.600 -0.007 0.000 2.456 236 M HA 0.448 4.928 4.480 0.000 0.000 0.324 236 M C -2.132 174.183 176.300 0.026 0.000 1.124 236 M CA -2.193 53.109 55.300 0.004 0.000 0.959 236 M CB 1.299 33.886 32.600 -0.020 0.000 1.692 236 M HN 0.268 nan 8.290 nan 0.000 0.444 237 P HA 0.220 nan 4.420 nan 0.000 0.276 237 P C 0.072 177.389 177.300 0.028 0.000 1.261 237 P CA -0.134 62.983 63.100 0.029 0.000 0.800 237 P CB 1.238 32.954 31.700 0.027 0.000 1.066 238 E N -0.746 119.469 120.200 0.026 0.000 2.106 238 E HA -0.040 4.310 4.350 0.000 0.000 0.192 238 E C 0.855 177.467 176.600 0.020 0.000 0.984 238 E CA 1.313 57.727 56.400 0.024 0.000 0.806 238 E CB -0.337 29.375 29.700 0.021 0.000 0.750 238 E HN 0.434 nan 8.360 nan 0.000 0.458 239 T N -0.691 113.874 114.554 0.020 0.000 2.887 239 T HA 0.419 4.769 4.350 0.000 0.000 0.288 239 T C -0.118 174.594 174.700 0.020 0.000 1.021 239 T CA -0.652 61.459 62.100 0.018 0.000 1.000 239 T CB 0.515 69.392 68.868 0.016 0.000 1.034 239 T HN 0.129 nan 8.240 nan 0.000 0.467 240 L N 2.358 123.593 121.223 0.020 0.000 3.762 240 L HA -0.107 4.233 4.340 0.000 0.000 0.460 240 L C -2.106 174.780 176.870 0.027 0.000 1.255 240 L CA -0.592 54.261 54.840 0.022 0.000 0.783 240 L CB -1.510 40.561 42.059 0.020 0.000 1.600 240 L HN 0.573 nan 8.230 nan 0.000 0.862 241 P HA 0.114 nan 4.420 nan 0.000 0.263 241 P C 0.095 177.423 177.300 0.047 0.000 1.195 241 P CA 0.362 63.485 63.100 0.039 0.000 0.762 241 P CB 0.504 32.228 31.700 0.039 0.000 0.799 242 N N 2.903 121.636 118.700 0.055 0.000 2.946 242 N HA 0.135 4.875 4.740 0.000 0.000 0.213 242 N C -1.536 174.016 175.510 0.071 0.000 1.440 242 N CA -0.242 52.843 53.050 0.058 0.000 0.745 242 N CB 0.270 38.783 38.487 0.043 0.000 1.471 242 N HN 0.290 nan 8.380 nan 0.000 0.569 243 N N 0.657 119.419 118.700 0.103 0.000 2.399 243 N HA 0.258 4.998 4.740 0.000 0.000 0.284 243 N C -0.349 175.258 175.510 0.161 0.000 1.025 243 N CA -0.286 52.836 53.050 0.120 0.000 0.885 243 N CB 1.949 40.507 38.487 0.119 0.000 1.339 243 N HN 0.319 nan 8.380 nan 0.000 0.487 244 S N 0.284 116.061 115.700 0.128 0.000 2.610 244 S HA 0.491 4.961 4.470 0.000 0.000 0.273 244 S C -0.021 174.693 174.600 0.191 0.000 1.274 244 S CA -0.579 57.696 58.200 0.125 0.000 1.023 244 S CB 1.330 64.590 63.200 0.100 0.000 0.962 244 S HN 0.557 nan 8.310 nan 0.000 0.523 245 c N 3.310 122.054 118.600 0.240 0.000 2.381 245 c HA 0.662 5.233 4.570 0.000 0.000 0.328 245 c C -1.246 173.042 174.090 0.331 0.000 1.190 245 c CA -0.606 55.904 56.329 0.302 0.000 1.369 245 c CB -0.303 42.465 42.510 0.430 0.000 2.029 245 c HN 0.925 nan 8.230 nan 0.000 0.448 246 Y N 3.935 124.319 120.300 0.139 0.000 2.429 246 Y HA 0.748 5.298 4.550 0.000 0.000 0.342 246 Y C -0.112 175.850 175.900 0.103 0.000 1.004 246 Y CA 0.019 58.194 58.100 0.124 0.000 1.075 246 Y CB 1.698 40.222 38.460 0.107 0.000 1.214 246 Y HN 0.638 nan 8.280 nan 0.000 0.455 247 S N 3.547 118.997 115.700 -0.416 0.000 2.537 247 S HA 0.928 5.398 4.470 0.000 0.000 0.270 247 S C -1.788 172.509 174.600 -0.506 0.000 1.142 247 S CA 0.033 58.078 58.200 -0.259 0.000 0.870 247 S CB 1.045 64.172 63.200 -0.122 0.000 1.112 247 S HN 1.305 nan 8.310 nan 0.000 0.466 248 A N 1.619 124.230 122.820 -0.348 0.000 2.612 248 A HA 0.987 5.307 4.320 0.000 0.000 0.293 248 A C -0.127 177.028 177.584 -0.715 0.000 1.075 248 A CA -0.132 51.615 52.037 -0.484 0.000 0.680 248 A CB 1.040 19.893 19.000 -0.244 0.000 1.279 248 A HN 1.713 nan 8.150 nan 0.000 0.411 249 G N -0.691 107.499 108.800 -1.017 0.000 2.548 249 G HA2 0.587 4.547 3.960 0.000 0.000 0.301 249 G HA3 0.587 4.547 3.960 0.000 0.000 0.301 249 G C -1.723 173.037 174.900 -0.234 0.000 1.349 249 G CA -0.511 44.014 45.100 -0.959 0.000 0.792 249 G HN 0.825 nan 8.290 nan 0.000 0.481 250 I N 0.471 121.166 120.570 0.208 0.000 2.530 250 I HA 0.710 4.880 4.170 0.000 0.000 0.297 250 I C 0.166 176.584 176.117 0.502 0.000 1.011 250 I CA -0.856 60.684 61.300 0.399 0.000 1.107 250 I CB 2.086 40.305 38.000 0.364 0.000 1.285 250 I HN 0.789 nan 8.210 nan 0.000 0.436 251 A N 5.216 128.294 122.820 0.431 0.000 2.549 251 A HA 0.555 4.875 4.320 0.000 0.000 0.297 251 A C -1.144 176.558 177.584 0.197 0.000 1.061 251 A CA -0.750 51.460 52.037 0.289 0.000 0.690 251 A CB 1.835 20.948 19.000 0.189 0.000 1.287 251 A HN 0.684 nan 8.150 nan 0.000 0.402 252 K N 2.190 122.580 120.400 -0.016 0.000 2.248 252 K HA 0.648 4.968 4.320 0.000 0.000 0.281 252 K C -1.261 175.302 176.600 -0.061 0.000 1.054 252 K CA -0.220 55.899 56.287 -0.280 0.000 0.903 252 K CB 0.316 32.435 32.500 -0.636 0.000 1.077 252 K HN 0.641 nan 8.250 nan 0.000 0.474 253 L N 3.174 124.436 121.223 0.065 0.000 2.333 253 L HA 0.455 4.795 4.340 0.000 0.000 0.269 253 L C -0.162 176.724 176.870 0.027 0.000 1.010 253 L CA -1.007 53.839 54.840 0.009 0.000 0.818 253 L CB 1.981 43.971 42.059 -0.115 0.000 1.306 253 L HN 0.627 nan 8.230 nan 0.000 0.430 254 E N 0.578 120.760 120.200 -0.030 0.000 2.214 254 E HA 0.206 4.556 4.350 0.000 0.000 0.274 254 E C -0.895 175.673 176.600 -0.054 0.000 0.977 254 E CA -0.790 55.598 56.400 -0.020 0.000 0.827 254 E CB 1.994 31.670 29.700 -0.039 0.000 1.130 254 E HN 0.461 nan 8.360 nan 0.000 0.394 255 E N 0.634 120.824 120.200 -0.018 0.000 2.558 255 E HA -0.016 4.334 4.350 0.000 0.000 0.255 255 E C 0.593 177.142 176.600 -0.086 0.000 0.968 255 E CA 1.090 57.472 56.400 -0.030 0.000 0.939 255 E CB 0.031 29.733 29.700 0.005 0.000 0.921 255 E HN 0.757 nan 8.360 nan 0.000 0.477 256 G N 4.075 112.816 108.800 -0.098 0.000 2.254 256 G HA2 -0.215 3.745 3.960 0.000 0.000 0.225 256 G HA3 -0.215 3.745 3.960 0.000 0.000 0.225 256 G C -0.074 174.742 174.900 -0.141 0.000 1.003 256 G CA 0.038 45.067 45.100 -0.120 0.000 0.622 256 G HN 0.647 nan 8.290 nan 0.000 0.507 257 D N 1.568 121.875 120.400 -0.155 0.000 2.368 257 D HA 0.537 5.177 4.640 0.000 0.000 0.240 257 D C 0.620 176.830 176.300 -0.150 0.000 1.169 257 D CA 0.545 54.453 54.000 -0.154 0.000 0.906 257 D CB 0.713 41.420 40.800 -0.155 0.000 1.187 257 D HN 0.573 nan 8.370 nan 0.000 0.435 258 E N 0.098 120.221 120.200 -0.128 0.000 2.343 258 E HA 0.555 4.905 4.350 0.000 0.000 0.270 258 E C -0.754 175.793 176.600 -0.087 0.000 0.895 258 E CA -0.745 55.587 56.400 -0.113 0.000 0.767 258 E CB 2.033 31.680 29.700 -0.088 0.000 1.248 258 E HN 0.189 nan 8.360 nan 0.000 0.440 259 L N 2.261 123.447 121.223 -0.061 0.000 2.365 259 L HA 0.467 4.807 4.340 0.000 0.000 0.273 259 L C -0.572 176.402 176.870 0.174 0.000 1.000 259 L CA -0.688 54.175 54.840 0.039 0.000 0.819 259 L CB 1.720 43.795 42.059 0.026 0.000 1.284 259 L HN 0.538 nan 8.230 nan 0.000 0.418 260 Q N 3.037 122.939 119.800 0.169 0.000 2.416 260 Q HA 0.649 4.989 4.340 0.000 0.000 0.281 260 Q C -1.710 174.246 176.000 -0.073 0.000 1.067 260 Q CA -0.922 54.972 55.803 0.152 0.000 0.809 260 Q CB 3.124 31.926 28.738 0.106 0.000 1.418 260 Q HN 0.612 nan 8.270 nan 0.000 0.411 261 L N 1.868 122.960 121.223 -0.217 0.000 2.294 261 L HA 0.854 5.194 4.340 0.000 0.000 0.283 261 L C -1.305 175.505 176.870 -0.101 0.000 1.015 261 L CA -0.423 54.201 54.840 -0.360 0.000 0.831 261 L CB 1.226 42.851 42.059 -0.724 0.000 1.217 261 L HN 0.902 nan 8.230 nan 0.000 0.420 262 A N 6.050 128.749 122.820 -0.202 0.000 2.355 262 A HA 0.753 5.073 4.320 0.000 0.000 0.324 262 A C -0.840 176.563 177.584 -0.303 0.000 1.117 262 A CA -0.585 51.149 52.037 -0.504 0.000 0.785 262 A CB 1.140 19.662 19.000 -0.797 0.000 1.254 262 A HN 0.696 nan 8.150 nan 0.000 0.453 263 I N 3.400 123.781 120.570 -0.315 0.000 2.354 263 I HA 0.293 4.463 4.170 0.000 0.000 0.286 263 I C -1.856 174.275 176.117 0.023 0.000 1.007 263 I CA -2.003 59.257 61.300 -0.066 0.000 1.167 263 I CB 2.268 40.258 38.000 -0.017 0.000 1.320 263 I HN 0.461 nan 8.210 nan 0.000 0.458 264 P HA 0.019 nan 4.420 nan 0.000 0.246 264 P C -0.369 176.902 177.300 -0.050 0.000 1.675 264 P CA 0.268 63.448 63.100 0.134 0.000 0.908 264 P CB -0.172 31.604 31.700 0.127 0.000 1.890 265 R N 0.408 120.873 120.500 -0.058 0.000 2.561 265 R HA 0.228 4.568 4.340 0.000 0.000 0.266 265 R C -0.993 175.267 176.300 -0.068 0.000 1.091 265 R CA -0.591 55.461 56.100 -0.081 0.000 0.927 265 R CB 1.678 31.931 30.300 -0.077 0.000 1.240 265 R HN -0.034 nan 8.270 nan 0.000 0.449 266 E N 2.354 122.513 120.200 -0.069 0.000 2.344 266 E HA 0.055 4.405 4.350 0.000 0.000 0.270 266 E C -0.526 176.054 176.600 -0.034 0.000 1.021 266 E CA 0.150 56.522 56.400 -0.047 0.000 0.887 266 E CB 0.363 30.036 29.700 -0.045 0.000 0.997 266 E HN 0.662 nan 8.360 nan 0.000 0.429 267 N N 0.860 119.545 118.700 -0.025 0.000 2.705 267 N HA -0.245 4.495 4.740 0.000 0.000 0.255 267 N C -0.890 174.607 175.510 -0.021 0.000 1.008 267 N CA 0.298 53.335 53.050 -0.021 0.000 0.742 267 N CB -0.862 37.614 38.487 -0.017 0.000 0.906 267 N HN 0.554 nan 8.380 nan 0.000 0.541 268 A N 0.387 123.195 122.820 -0.021 0.000 2.462 268 A HA 0.225 4.545 4.320 0.000 0.000 0.243 268 A C 0.528 178.115 177.584 0.005 0.000 1.076 268 A CA 0.138 52.176 52.037 0.002 0.000 0.773 268 A CB 0.433 19.451 19.000 0.030 0.000 1.010 268 A HN 0.225 nan 8.150 nan 0.000 0.493 269 Q N 1.314 121.131 119.800 0.027 0.000 2.360 269 Q HA 0.540 4.880 4.340 0.000 0.000 0.254 269 Q C -0.245 175.767 176.000 0.021 0.000 0.975 269 Q CA 0.155 55.966 55.803 0.014 0.000 0.912 269 Q CB 0.904 29.652 28.738 0.016 0.000 1.212 269 Q HN 0.723 nan 8.270 nan 0.000 0.452 270 I N -2.193 118.350 120.570 -0.045 0.000 3.191 270 I HA 0.623 4.793 4.170 0.000 0.000 0.313 270 I C -0.524 175.525 176.117 -0.113 0.000 1.193 270 I CA -1.122 60.105 61.300 -0.121 0.000 0.968 270 I CB 2.300 40.153 38.000 -0.245 0.000 1.262 270 I HN 0.245 nan 8.210 nan 0.000 0.456 271 S N 1.922 117.543 115.700 -0.132 0.000 2.499 271 S HA 0.550 5.020 4.470 0.000 0.000 0.279 271 S C 0.114 174.658 174.600 -0.094 0.000 1.219 271 S CA -0.715 57.434 58.200 -0.084 0.000 1.062 271 S CB 0.651 63.819 63.200 -0.053 0.000 0.978 271 S HN 0.613 nan 8.310 nan 0.000 0.489 272 L N 3.409 124.592 121.223 -0.067 0.000 2.783 272 L HA 0.327 4.667 4.340 0.000 0.000 0.236 272 L C -0.119 176.749 176.870 -0.003 0.000 1.225 272 L CA -0.218 54.584 54.840 -0.063 0.000 1.026 272 L CB -0.271 41.744 42.059 -0.074 0.000 1.314 272 L HN 0.572 nan 8.230 nan 0.000 0.489 273 D N 0.231 120.642 120.400 0.018 0.000 2.343 273 D HA 0.156 4.796 4.640 0.000 0.000 0.255 273 D C 1.380 177.750 176.300 0.117 0.000 1.187 273 D CA 0.278 54.312 54.000 0.058 0.000 0.875 273 D CB 1.864 42.697 40.800 0.055 0.000 1.136 273 D HN 0.168 nan 8.370 nan 0.000 0.469 274 G N 2.739 111.617 108.800 0.130 0.000 2.470 274 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 274 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 274 G C 1.020 176.059 174.900 0.231 0.000 1.121 274 G CA 0.726 45.939 45.100 0.189 0.000 0.766 274 G HN 0.623 nan 8.290 nan 0.000 0.553 275 D N -0.720 119.791 120.400 0.184 0.000 2.339 275 D HA 0.095 4.735 4.640 0.000 0.000 0.217 275 D C 1.466 177.960 176.300 0.323 0.000 1.050 275 D CA 0.042 54.152 54.000 0.183 0.000 0.856 275 D CB 0.436 41.297 40.800 0.102 0.000 0.922 275 D HN 0.186 nan 8.370 nan 0.000 0.518 276 V N -0.896 119.226 119.914 0.346 0.000 3.426 276 V HA 0.211 4.331 4.120 0.000 0.000 0.271 276 V C -0.278 175.909 176.094 0.155 0.000 1.530 276 V CA 0.657 63.132 62.300 0.292 0.000 1.021 276 V CB 0.893 32.797 31.823 0.135 0.000 0.824 276 V HN 0.145 nan 8.190 nan 0.000 0.432 277 T N 3.208 117.882 114.554 0.201 0.000 2.892 277 T HA 0.656 5.007 4.350 0.000 0.000 0.311 277 T C -0.959 173.956 174.700 0.358 0.000 1.033 277 T CA -0.170 61.961 62.100 0.052 0.000 0.991 277 T CB 0.642 69.495 68.868 -0.025 0.000 0.981 277 T HN 0.366 nan 8.240 nan 0.000 0.457 278 F N 1.306 121.424 119.950 0.279 0.000 2.711 278 F HA 0.914 5.441 4.527 0.000 0.000 0.313 278 F C -1.959 173.852 175.800 0.018 0.000 1.141 278 F CA -1.967 56.162 58.000 0.215 0.000 0.941 278 F CB 1.390 40.498 39.000 0.180 0.000 1.349 278 F HN 0.376 nan 8.300 nan 0.000 0.464 279 F N 0.521 120.281 119.950 -0.317 0.000 2.622 279 F HA 0.813 5.340 4.527 0.000 0.000 0.318 279 F C -0.777 174.600 175.800 -0.706 0.000 1.135 279 F CA -0.841 56.769 58.000 -0.651 0.000 1.015 279 F CB 1.789 40.091 39.000 -1.164 0.000 1.275 279 F HN 1.055 nan 8.300 nan 0.000 0.457 280 G N 2.121 110.176 108.800 -1.242 0.000 2.608 280 G HA2 0.893 4.853 3.960 0.000 0.000 0.291 280 G HA3 0.893 4.853 3.960 0.000 0.000 0.291 280 G C -2.385 171.821 174.900 -1.155 0.000 1.425 280 G CA -0.330 44.011 45.100 -1.265 0.000 0.787 280 G HN 1.342 nan 8.290 nan 0.000 0.484 281 A N -0.907 121.593 122.820 -0.533 0.000 2.572 281 A HA 0.843 5.163 4.320 0.000 0.000 0.295 281 A C -1.885 175.801 177.584 0.171 0.000 1.072 281 A CA -0.556 51.389 52.037 -0.154 0.000 0.691 281 A CB 2.037 20.899 19.000 -0.230 0.000 1.291 281 A HN 1.991 nan 8.150 nan 0.000 0.404 282 L N 0.606 122.050 121.223 0.368 0.000 2.438 282 L HA 0.643 4.983 4.340 0.000 0.000 0.270 282 L C -0.480 176.584 176.870 0.324 0.000 0.972 282 L CA -0.314 54.746 54.840 0.367 0.000 0.831 282 L CB 1.836 44.145 42.059 0.417 0.000 1.273 282 L HN 0.701 nan 8.230 nan 0.000 0.405 283 K N 5.092 125.589 120.400 0.163 0.000 2.312 283 K HA 0.466 4.786 4.320 0.000 0.000 0.287 283 K C -0.985 175.538 176.600 -0.127 0.000 1.062 283 K CA -0.469 55.678 56.287 -0.233 0.000 0.934 283 K CB 0.508 32.842 32.500 -0.277 0.000 1.027 283 K HN 0.729 nan 8.250 nan 0.000 0.478 284 L N 5.571 126.707 121.223 -0.145 0.000 2.397 284 L HA 0.203 4.543 4.340 0.000 0.000 0.271 284 L C 0.685 177.511 176.870 -0.073 0.000 1.148 284 L CA -0.563 54.244 54.840 -0.055 0.000 0.825 284 L CB 0.477 42.532 42.059 -0.007 0.000 1.117 284 L HN 0.570 nan 8.230 nan 0.000 0.456 285 L N 0.000 121.192 121.223 -0.051 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 285 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502