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_F 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 0.000 176.090 176.094 -0.007 0.000 1.182 142 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 142 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 143 T N 2.486 117.038 114.554 -0.004 0.000 2.868 143 T HA 0.563 4.913 4.350 0.000 0.000 0.306 143 T C -1.380 173.322 174.700 0.003 0.000 1.224 143 T CA -0.373 61.726 62.100 -0.002 0.000 1.012 143 T CB 2.421 71.291 68.868 0.003 0.000 1.221 143 T HN 0.971 nan 8.240 nan 0.000 0.499 144 Q N 2.814 122.619 119.800 0.008 0.000 2.368 144 Q HA 0.328 4.668 4.340 0.000 0.000 0.256 144 Q C -0.872 175.161 176.000 0.054 0.000 0.980 144 Q CA -0.880 54.934 55.803 0.018 0.000 0.887 144 Q CB 0.930 29.678 28.738 0.018 0.000 1.221 144 Q HN 0.547 nan 8.270 nan 0.000 0.458 145 D N 1.820 122.257 120.400 0.061 0.000 2.362 145 D HA 0.252 4.892 4.640 0.000 0.000 0.242 145 D C -0.200 176.196 176.300 0.161 0.000 1.132 145 D CA 0.022 54.086 54.000 0.106 0.000 0.907 145 D CB 0.750 41.611 40.800 0.101 0.000 1.195 145 D HN 0.596 nan 8.370 nan 0.000 0.429 146 C N 0.175 119.602 119.300 0.212 0.000 3.312 146 C HA 0.814 5.275 4.460 0.000 0.000 0.332 146 C C -1.123 173.955 174.990 0.146 0.000 1.340 146 C CA -1.125 58.038 59.018 0.242 0.000 1.265 146 C CB 0.309 28.266 27.740 0.361 0.000 1.563 146 C HN 0.652 nan 8.230 nan 0.000 0.471 147 L N 1.119 122.272 121.223 -0.116 0.000 2.482 147 L HA 0.708 5.049 4.340 0.000 0.000 0.263 147 L C -1.070 175.396 176.870 -0.674 0.000 0.957 147 L CA 0.016 54.585 54.840 -0.452 0.000 0.836 147 L CB 1.943 43.830 42.059 -0.287 0.000 1.324 147 L HN 1.013 nan 8.230 nan 0.000 0.406 148 Q N 4.112 123.310 119.800 -1.004 0.000 2.375 148 Q HA 0.683 5.023 4.340 0.000 0.000 0.271 148 Q C -2.053 173.656 176.000 -0.486 0.000 1.074 148 Q CA -0.716 54.671 55.803 -0.694 0.000 0.808 148 Q CB 2.305 30.685 28.738 -0.597 0.000 1.327 148 Q HN 0.695 nan 8.270 nan 0.000 0.441 149 L N 5.015 125.988 121.223 -0.416 0.000 2.346 149 L HA 0.662 5.002 4.340 0.000 0.000 0.274 149 L C -0.377 176.451 176.870 -0.070 0.000 1.007 149 L CA -0.996 53.666 54.840 -0.296 0.000 0.818 149 L CB 1.783 43.470 42.059 -0.620 0.000 1.284 149 L HN 0.652 nan 8.230 nan 0.000 0.424 150 I N -0.412 120.291 120.570 0.222 0.000 2.785 150 I HA 0.812 4.982 4.170 0.000 0.000 0.302 150 I C 0.169 176.634 176.117 0.579 0.000 1.069 150 I CA -0.977 60.567 61.300 0.408 0.000 1.045 150 I CB 1.989 40.141 38.000 0.253 0.000 1.236 150 I HN 0.610 nan 8.210 nan 0.000 0.429 151 A N 2.494 125.624 122.820 0.516 0.000 2.520 151 A HA 0.113 4.433 4.320 0.000 0.000 0.235 151 A C -0.291 177.369 177.584 0.127 0.000 1.065 151 A CA 0.262 52.425 52.037 0.210 0.000 0.764 151 A CB -0.009 19.028 19.000 0.062 0.000 1.002 151 A HN 0.806 nan 8.150 nan 0.000 0.502 152 D N 1.180 121.597 120.400 0.029 0.000 2.472 152 D HA 0.291 4.932 4.640 0.000 0.000 0.234 152 D C 1.296 177.590 176.300 -0.010 0.000 1.088 152 D CA 0.335 54.352 54.000 0.028 0.000 0.882 152 D CB 0.695 41.511 40.800 0.026 0.000 1.037 152 D HN 0.422 nan 8.370 nan 0.000 0.520 153 S N 2.590 118.293 115.700 0.005 0.000 2.469 153 S HA -0.141 4.329 4.470 0.000 0.000 0.238 153 S C 1.118 175.713 174.600 -0.009 0.000 0.998 153 S CA 0.673 58.869 58.200 -0.007 0.000 0.957 153 S CB -0.164 63.040 63.200 0.007 0.000 0.764 153 S HN 0.552 nan 8.310 nan 0.000 0.514 154 E N 0.980 121.180 120.200 -0.001 0.000 2.476 154 E HA 0.134 4.484 4.350 0.000 0.000 0.191 154 E C -0.438 176.156 176.600 -0.009 0.000 1.064 154 E CA 0.141 56.540 56.400 -0.001 0.000 0.866 154 E CB 0.294 29.999 29.700 0.007 0.000 0.952 154 E HN 0.409 nan 8.360 nan 0.000 0.492 155 T N 2.201 116.743 114.554 -0.020 0.000 2.886 155 T HA 0.293 4.643 4.350 0.000 0.000 0.292 155 T C -2.562 172.112 174.700 -0.044 0.000 1.012 155 T CA -1.513 60.570 62.100 -0.028 0.000 0.982 155 T CB 2.094 70.944 68.868 -0.030 0.000 1.018 155 T HN -0.065 nan 8.240 nan 0.000 0.451 156 P HA 0.204 nan 4.420 nan 0.000 0.274 156 P C 0.106 177.372 177.300 -0.055 0.000 1.231 156 P CA -0.390 62.686 63.100 -0.041 0.000 0.790 156 P CB 0.230 31.914 31.700 -0.026 0.000 0.951 157 T N -0.339 114.177 114.554 -0.063 0.000 2.903 157 T HA 0.271 4.621 4.350 0.000 0.000 0.314 157 T C 0.618 175.304 174.700 -0.023 0.000 1.078 157 T CA -0.442 61.615 62.100 -0.072 0.000 1.114 157 T CB -0.106 68.715 68.868 -0.079 0.000 0.987 157 T HN 0.219 nan 8.240 nan 0.000 0.548 158 I N 2.482 123.058 120.570 0.012 0.000 2.342 158 I HA 0.197 4.367 4.170 0.000 0.000 0.291 158 I C 0.426 176.631 176.117 0.147 0.000 1.010 158 I CA -0.732 60.608 61.300 0.067 0.000 1.308 158 I CB 1.121 39.161 38.000 0.067 0.000 1.400 158 I HN 0.500 nan 8.210 nan 0.000 0.488 159 Q N 7.154 127.019 119.800 0.108 0.000 2.340 159 Q HA 0.439 4.779 4.340 0.000 0.000 0.259 159 Q C -0.747 175.342 176.000 0.148 0.000 0.964 159 Q CA -0.367 55.511 55.803 0.124 0.000 0.900 159 Q CB 2.215 30.990 28.738 0.062 0.000 1.228 159 Q HN 0.509 nan 8.270 nan 0.000 0.449 160 K N -0.002 120.546 120.400 0.247 0.000 2.553 160 K HA 0.418 4.738 4.320 0.000 0.000 0.250 160 K C 0.009 176.719 176.600 0.182 0.000 0.953 160 K CA -0.143 56.258 56.287 0.190 0.000 0.800 160 K CB 1.288 33.874 32.500 0.143 0.000 1.243 160 K HN 0.667 nan 8.250 nan 0.000 0.435 161 G N 2.682 111.510 108.800 0.047 0.000 2.323 161 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 161 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 161 G C 0.221 175.067 174.900 -0.091 0.000 1.040 161 G CA 0.869 45.937 45.100 -0.053 0.000 0.942 161 G HN 0.969 nan 8.290 nan 0.000 0.506 162 S N -3.049 112.664 115.700 0.020 0.000 3.084 162 S HA -0.224 4.246 4.470 0.000 0.000 0.277 162 S C 0.615 175.358 174.600 0.239 0.000 1.295 162 S CA 1.638 59.884 58.200 0.077 0.000 1.170 162 S CB -1.634 61.591 63.200 0.042 0.000 1.412 162 S HN 0.977 nan 8.310 nan 0.000 0.669 163 Y N 0.204 120.486 120.300 -0.030 0.000 2.567 163 Y HA 0.482 5.032 4.550 0.000 0.000 0.333 163 Y C 0.798 176.565 175.900 -0.222 0.000 1.106 163 Y CA -1.185 56.800 58.100 -0.192 0.000 1.157 163 Y CB 1.651 39.891 38.460 -0.367 0.000 1.277 163 Y HN -0.022 nan 8.280 nan 0.000 0.490 164 T N 2.860 117.268 114.554 -0.242 0.000 2.779 164 T HA 0.413 4.763 4.350 0.000 0.000 0.280 164 T C -1.169 173.281 174.700 -0.416 0.000 0.987 164 T CA -0.458 61.524 62.100 -0.197 0.000 0.966 164 T CB 0.120 68.904 68.868 -0.141 0.000 0.933 164 T HN 0.230 nan 8.240 nan 0.000 0.442 165 F N 2.101 122.011 119.950 -0.067 0.000 2.449 165 F HA 0.449 4.976 4.527 0.000 0.000 0.342 165 F C 0.330 175.966 175.800 -0.274 0.000 1.127 165 F CA -1.097 56.825 58.000 -0.130 0.000 0.975 165 F CB 1.238 40.198 39.000 -0.066 0.000 1.146 165 F HN 0.196 nan 8.300 nan 0.000 0.444 166 V N 5.711 125.437 119.914 -0.313 0.000 2.585 166 V HA 0.107 4.227 4.120 0.000 0.000 0.296 166 V C -1.867 173.711 176.094 -0.859 0.000 1.035 166 V CA -1.243 60.651 62.300 -0.677 0.000 1.084 166 V CB 0.305 31.440 31.823 -1.147 0.000 0.953 166 V HN 0.468 nan 8.190 nan 0.000 0.483 167 P HA 0.194 nan 4.420 nan 0.000 0.287 167 P C -1.054 176.020 177.300 -0.377 0.000 1.281 167 P CA -0.422 62.457 63.100 -0.368 0.000 0.781 167 P CB 0.544 32.138 31.700 -0.177 0.000 0.903 168 W N 3.587 124.911 121.300 0.041 0.000 2.516 168 W HA 0.635 5.295 4.660 0.000 0.000 0.343 168 W C 0.036 176.573 176.519 0.031 0.000 1.094 168 W CA -0.915 56.458 57.345 0.046 0.000 1.250 168 W CB 1.499 31.000 29.460 0.070 0.000 1.308 168 W HN 0.190 nan 8.180 nan 0.000 0.588 169 L N 2.861 124.290 121.223 0.344 0.000 2.381 169 L HA 0.551 4.891 4.340 0.000 0.000 0.268 169 L C -0.999 175.955 176.870 0.139 0.000 0.997 169 L CA -1.303 53.648 54.840 0.185 0.000 0.818 169 L CB 1.458 43.604 42.059 0.146 0.000 1.310 169 L HN 0.355 nan 8.230 nan 0.000 0.416 170 L N 2.872 124.139 121.223 0.074 0.000 2.410 170 L HA 0.185 4.525 4.340 0.000 0.000 0.273 170 L C 0.996 177.879 176.870 0.022 0.000 1.144 170 L CA 0.899 55.746 54.840 0.010 0.000 0.863 170 L CB 1.402 43.461 42.059 0.001 0.000 1.140 170 L HN 0.820 nan 8.230 nan 0.000 0.463 171 S N 5.045 120.726 115.700 -0.031 0.000 2.371 171 S HA 0.230 4.700 4.470 0.000 0.000 0.219 171 S C 0.041 174.733 174.600 0.154 0.000 1.040 171 S CA 0.675 58.905 58.200 0.049 0.000 0.958 171 S CB -0.033 63.177 63.200 0.016 0.000 0.860 171 S HN 0.653 nan 8.310 nan 0.000 0.487 172 F N -0.345 119.607 119.950 0.003 0.000 2.744 172 F HA 0.656 5.183 4.527 0.000 0.000 0.311 172 F C -1.318 174.478 175.800 -0.005 0.000 1.144 172 F CA -1.292 56.710 58.000 0.003 0.000 0.938 172 F CB 1.059 40.063 39.000 0.007 0.000 1.292 172 F HN -0.046 nan 8.300 nan 0.000 0.444 173 K N 2.897 123.440 120.400 0.238 0.000 2.579 173 K HA 0.505 4.825 4.320 0.000 0.000 0.250 173 K C -1.595 175.158 176.600 0.256 0.000 0.952 173 K CA -0.735 55.635 56.287 0.138 0.000 0.857 173 K CB 1.618 34.142 32.500 0.040 0.000 1.123 173 K HN 0.952 nan 8.250 nan 0.000 0.433 174 R N 3.486 124.172 120.500 0.309 0.000 2.310 174 R HA 0.465 4.805 4.340 0.000 0.000 0.324 174 R C -0.240 176.141 176.300 0.134 0.000 0.955 174 R CA 0.552 56.777 56.100 0.208 0.000 0.830 174 R CB 1.159 31.588 30.300 0.214 0.000 1.154 174 R HN 0.948 nan 8.270 nan 0.000 0.458 175 G N 1.787 110.639 108.800 0.087 0.000 2.632 175 G HA2 -0.304 3.657 3.960 0.000 0.000 0.224 175 G HA3 -0.304 3.657 3.960 0.000 0.000 0.224 175 G C 0.097 175.034 174.900 0.062 0.000 1.341 175 G CA 0.004 45.144 45.100 0.068 0.000 0.880 175 G HN 0.733 nan 8.290 nan 0.000 0.566 176 S N -1.579 114.155 115.700 0.057 0.000 2.666 176 S HA 0.580 5.050 4.470 0.000 0.000 0.239 176 S C 2.120 176.755 174.600 0.059 0.000 1.031 176 S CA 1.140 59.369 58.200 0.048 0.000 1.015 176 S CB 0.804 64.026 63.200 0.038 0.000 0.981 176 S HN 2.170 nan 8.310 nan 0.000 0.547 177 A N 1.445 124.318 122.820 0.088 0.000 2.070 177 A HA 0.390 4.710 4.320 0.000 0.000 0.220 177 A C 0.709 178.367 177.584 0.124 0.000 1.159 177 A CA 0.747 52.865 52.037 0.136 0.000 0.656 177 A CB -0.353 18.767 19.000 0.202 0.000 0.800 177 A HN 0.582 nan 8.150 nan 0.000 0.453 178 L N -1.028 120.240 121.223 0.075 0.000 2.401 178 L HA 0.569 4.909 4.340 0.000 0.000 0.266 178 L C -0.603 176.245 176.870 -0.036 0.000 0.991 178 L CA -0.532 54.305 54.840 -0.005 0.000 0.818 178 L CB 2.307 44.355 42.059 -0.018 0.000 1.321 178 L HN 0.183 nan 8.230 nan 0.000 0.413 179 E N 0.747 120.905 120.200 -0.071 0.000 2.416 179 E HA 0.337 4.687 4.350 0.000 0.000 0.273 179 E C -1.565 174.981 176.600 -0.091 0.000 0.935 179 E CA -0.848 55.514 56.400 -0.064 0.000 0.784 179 E CB 3.114 32.789 29.700 -0.040 0.000 1.301 179 E HN 0.512 nan 8.360 nan 0.000 0.454 180 E N 2.038 122.194 120.200 -0.073 0.000 2.216 180 E HA 0.308 4.658 4.350 0.000 0.000 0.279 180 E C -1.219 175.362 176.600 -0.032 0.000 0.997 180 E CA -0.513 55.848 56.400 -0.064 0.000 0.817 180 E CB 1.087 30.757 29.700 -0.050 0.000 1.096 180 E HN 0.296 nan 8.360 nan 0.000 0.393 181 K N 4.087 124.474 120.400 -0.021 0.000 2.619 181 K HA 0.100 4.420 4.320 0.000 0.000 0.251 181 K C -1.148 175.451 176.600 -0.002 0.000 0.987 181 K CA -0.335 55.944 56.287 -0.013 0.000 0.844 181 K CB 0.913 33.397 32.500 -0.027 0.000 1.237 181 K HN 0.711 nan 8.250 nan 0.000 0.447 182 E N 2.804 123.005 120.200 0.003 0.000 2.297 182 E HA -0.306 4.044 4.350 0.000 0.000 0.228 182 E C -0.520 176.091 176.600 0.019 0.000 1.213 182 E CA 0.838 57.236 56.400 -0.003 0.000 0.712 182 E CB -1.139 28.543 29.700 -0.029 0.000 1.202 182 E HN 0.911 nan 8.360 nan 0.000 0.376 183 N N -0.733 118.014 118.700 0.078 0.000 2.782 183 N HA -0.200 4.540 4.740 0.000 0.000 0.251 183 N C -1.017 174.649 175.510 0.261 0.000 1.101 183 N CA 2.148 55.314 53.050 0.194 0.000 0.764 183 N CB -0.152 38.408 38.487 0.123 0.000 1.122 183 N HN 0.479 nan 8.380 nan 0.000 0.561 184 K N -0.390 120.091 120.400 0.135 0.000 2.433 184 K HA 0.587 4.907 4.320 0.000 0.000 0.252 184 K C -0.423 176.181 176.600 0.007 0.000 1.015 184 K CA -0.853 55.507 56.287 0.121 0.000 0.860 184 K CB 1.512 34.047 32.500 0.059 0.000 1.359 184 K HN 0.007 nan 8.250 nan 0.000 0.452 185 I N 2.692 123.231 120.570 -0.052 0.000 2.312 185 I HA 0.168 4.339 4.170 0.000 0.000 0.290 185 I C -0.790 175.235 176.117 -0.152 0.000 1.008 185 I CA -0.858 60.332 61.300 -0.184 0.000 1.226 185 I CB 0.935 38.707 38.000 -0.380 0.000 1.371 185 I HN 0.250 nan 8.210 nan 0.000 0.468 186 L N 8.723 129.867 121.223 -0.131 0.000 2.276 186 L HA 0.393 4.734 4.340 0.000 0.000 0.286 186 L C -0.328 176.456 176.870 -0.144 0.000 1.061 186 L CA -0.116 54.653 54.840 -0.117 0.000 0.807 186 L CB 1.385 43.397 42.059 -0.078 0.000 1.177 186 L HN 0.276 nan 8.230 nan 0.000 0.429 187 V N 6.748 126.560 119.914 -0.170 0.000 2.432 187 V HA 0.312 4.432 4.120 0.000 0.000 0.271 187 V C 0.861 176.904 176.094 -0.084 0.000 1.046 187 V CA -0.480 61.705 62.300 -0.191 0.000 0.945 187 V CB 0.798 32.446 31.823 -0.291 0.000 0.992 187 V HN 0.764 nan 8.190 nan 0.000 0.471 188 K N 2.775 123.162 120.400 -0.022 0.000 2.354 188 K HA 0.313 4.633 4.320 0.000 0.000 0.194 188 K C 0.244 176.873 176.600 0.047 0.000 1.038 188 K CA 0.267 56.560 56.287 0.009 0.000 1.052 188 K CB 0.873 33.384 32.500 0.018 0.000 0.861 188 K HN 0.685 nan 8.250 nan 0.000 0.535 189 E N 0.655 120.918 120.200 0.105 0.000 2.275 189 E HA 0.210 4.561 4.350 0.000 0.000 0.270 189 E C -1.170 175.553 176.600 0.206 0.000 0.882 189 E CA -0.326 56.156 56.400 0.136 0.000 0.758 189 E CB 1.996 31.782 29.700 0.142 0.000 1.195 189 E HN -0.178 nan 8.360 nan 0.000 0.419 190 T N 1.548 116.182 114.554 0.133 0.000 2.930 190 T HA 0.524 4.875 4.350 0.000 0.000 0.306 190 T C 0.264 175.060 174.700 0.161 0.000 1.045 190 T CA 0.362 62.544 62.100 0.136 0.000 1.134 190 T CB 0.880 69.789 68.868 0.067 0.000 0.961 190 T HN 0.722 nan 8.240 nan 0.000 0.545 191 G N 1.327 110.243 108.800 0.194 0.000 2.333 191 G HA2 0.325 4.285 3.960 0.000 0.000 0.288 191 G HA3 0.325 4.285 3.960 0.000 0.000 0.288 191 G C -2.182 172.722 174.900 0.007 0.000 1.286 191 G CA -0.979 44.152 45.100 0.052 0.000 0.865 191 G HN 0.505 nan 8.290 nan 0.000 0.506 192 Y N -0.318 119.951 120.300 -0.051 0.000 2.320 192 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 192 Y C -0.212 175.595 175.900 -0.155 0.000 1.055 192 Y CA -0.004 58.121 58.100 0.042 0.000 1.143 192 Y CB 1.493 39.969 38.460 0.027 0.000 1.193 192 Y HN 0.361 nan 8.280 nan 0.000 0.477 193 F N 3.180 123.277 119.950 0.246 0.000 2.565 193 F HA 0.338 4.865 4.527 0.000 0.000 0.313 193 F C -0.808 175.156 175.800 0.274 0.000 1.091 193 F CA -1.355 56.773 58.000 0.213 0.000 0.915 193 F CB 1.243 40.310 39.000 0.112 0.000 1.208 193 F HN 0.269 nan 8.300 nan 0.000 0.453 194 F N 4.756 124.885 119.950 0.300 0.000 2.411 194 F HA 0.713 5.240 4.527 0.000 0.000 0.350 194 F C -0.814 175.153 175.800 0.278 0.000 1.114 194 F CA -0.958 57.187 58.000 0.241 0.000 1.135 194 F CB 0.287 39.399 39.000 0.187 0.000 1.120 194 F HN 0.268 nan 8.300 nan 0.000 0.495 195 I N 7.804 128.140 120.570 -0.390 0.000 2.509 195 I HA 0.375 4.545 4.170 0.000 0.000 0.293 195 I C -1.300 174.531 176.117 -0.476 0.000 1.020 195 I CA -1.037 60.086 61.300 -0.296 0.000 1.088 195 I CB 1.833 39.837 38.000 0.006 0.000 1.267 195 I HN 0.618 nan 8.210 nan 0.000 0.430 196 Y N 2.938 123.021 120.300 -0.362 0.000 2.562 196 Y HA 0.957 5.507 4.550 0.000 0.000 0.345 196 Y C -0.457 175.411 175.900 -0.054 0.000 1.045 196 Y CA -1.222 56.680 58.100 -0.331 0.000 1.028 196 Y CB 1.956 40.282 38.460 -0.224 0.000 1.297 196 Y HN 0.603 nan 8.280 nan 0.000 0.463 197 G N 1.544 110.276 108.800 -0.114 0.000 2.759 197 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 197 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 197 G C -2.550 172.202 174.900 -0.246 0.000 1.434 197 G CA -0.936 44.110 45.100 -0.091 0.000 0.980 197 G HN 0.863 nan 8.290 nan 0.000 0.531 198 Q N 0.401 119.917 119.800 -0.473 0.000 2.345 198 Q HA 0.725 5.065 4.340 0.000 0.000 0.275 198 Q C -1.804 173.879 176.000 -0.529 0.000 1.063 198 Q CA -0.725 54.808 55.803 -0.451 0.000 0.819 198 Q CB 3.053 31.439 28.738 -0.587 0.000 1.356 198 Q HN 0.511 nan 8.270 nan 0.000 0.418 199 V N 3.045 122.713 119.914 -0.411 0.000 2.888 199 V HA 0.441 4.561 4.120 0.000 0.000 0.309 199 V C -1.310 174.512 176.094 -0.452 0.000 1.114 199 V CA -0.882 61.105 62.300 -0.522 0.000 0.940 199 V CB 1.891 33.219 31.823 -0.824 0.000 1.021 199 V HN 0.752 nan 8.190 nan 0.000 0.426 200 L N 4.843 125.817 121.223 -0.414 0.000 2.265 200 L HA 0.608 4.948 4.340 0.000 0.000 0.289 200 L C -1.077 175.572 176.870 -0.368 0.000 1.033 200 L CA -0.020 54.672 54.840 -0.247 0.000 0.814 200 L CB 0.487 42.485 42.059 -0.102 0.000 1.203 200 L HN 0.550 nan 8.230 nan 0.000 0.423 201 Y N 2.505 122.795 120.300 -0.017 0.000 2.310 201 Y HA 0.446 4.997 4.550 0.000 0.000 0.326 201 Y C 1.380 177.269 175.900 -0.017 0.000 1.151 201 Y CA 0.131 58.215 58.100 -0.027 0.000 1.195 201 Y CB 1.626 40.069 38.460 -0.029 0.000 1.210 201 Y HN 0.688 nan 8.280 nan 0.000 0.483 202 T N -3.045 111.576 114.554 0.112 0.000 3.170 202 T HA 0.134 4.484 4.350 0.000 0.000 0.288 202 T C -0.448 174.286 174.700 0.057 0.000 0.992 202 T CA -0.571 61.567 62.100 0.064 0.000 0.909 202 T CB -0.345 68.536 68.868 0.023 0.000 1.133 202 T HN 0.619 nan 8.240 nan 0.000 0.530 203 D N 1.393 121.835 120.400 0.070 0.000 2.268 203 D HA 0.390 5.031 4.640 0.000 0.000 0.249 203 D C -0.030 176.294 176.300 0.040 0.000 1.008 203 D CA -0.717 53.309 54.000 0.044 0.000 0.939 203 D CB 2.278 43.099 40.800 0.036 0.000 1.170 203 D HN 0.257 nan 8.370 nan 0.000 0.468 204 K N -0.621 119.801 120.400 0.035 0.000 2.642 204 K HA 0.261 4.581 4.320 0.000 0.000 0.273 204 K C 0.822 177.455 176.600 0.055 0.000 1.029 204 K CA -0.126 56.185 56.287 0.040 0.000 1.071 204 K CB -0.470 32.051 32.500 0.035 0.000 1.451 204 K HN 0.600 nan 8.250 nan 0.000 0.559 205 T N -2.255 112.336 114.554 0.061 0.000 9.623 205 T HA -0.310 4.040 4.350 0.000 0.000 0.404 205 T C -0.431 174.373 174.700 0.174 0.000 1.555 205 T CA 2.229 64.377 62.100 0.079 0.000 2.508 205 T CB -1.391 67.507 68.868 0.050 0.000 2.913 205 T HN 0.676 nan 8.240 nan 0.000 1.192 206 Y N -0.518 119.764 120.300 -0.030 0.000 2.604 206 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 206 Y C -0.049 175.809 175.900 -0.070 0.000 1.158 206 Y CA -1.163 56.910 58.100 -0.044 0.000 1.056 206 Y CB 0.967 39.403 38.460 -0.040 0.000 1.330 206 Y HN 0.398 nan 8.280 nan 0.000 0.457 207 A N 5.415 127.826 122.820 -0.682 0.000 2.616 207 A HA 0.140 4.460 4.320 0.000 0.000 0.242 207 A C -0.652 176.606 177.584 -0.544 0.000 0.987 207 A CA 0.746 52.382 52.037 -0.669 0.000 0.800 207 A CB -0.184 18.276 19.000 -0.901 0.000 0.883 207 A HN 0.535 nan 8.150 nan 0.000 0.496 208 M N 1.475 120.773 119.600 -0.503 0.000 2.518 208 M HA 0.721 5.202 4.480 0.000 0.000 0.300 208 M C 0.257 176.043 176.300 -0.857 0.000 1.175 208 M CA 0.063 54.955 55.300 -0.680 0.000 0.890 208 M CB 1.894 34.007 32.600 -0.811 0.000 1.710 208 M HN 1.198 nan 8.290 nan 0.000 0.453 209 G N 0.731 109.047 108.800 -0.807 0.000 2.495 209 G HA2 0.673 4.633 3.960 0.000 0.000 0.294 209 G HA3 0.673 4.633 3.960 0.000 0.000 0.294 209 G C -2.033 172.792 174.900 -0.125 0.000 1.397 209 G CA -0.669 44.136 45.100 -0.491 0.000 0.790 209 G HN 0.963 nan 8.290 nan 0.000 0.486 210 H N -2.093 116.938 119.070 -0.065 0.000 2.894 210 H HA 0.823 5.380 4.556 0.000 0.000 0.368 210 H C -1.093 174.160 175.328 -0.124 0.000 1.181 210 H CA -1.251 54.744 56.048 -0.088 0.000 1.146 210 H CB 1.930 31.681 29.762 -0.018 0.000 1.839 210 H HN 0.473 nan 8.280 nan 0.000 0.557 211 L N 1.955 123.141 121.223 -0.062 0.000 2.356 211 L HA 0.407 4.747 4.340 0.000 0.000 0.277 211 L C -0.680 176.181 176.870 -0.015 0.000 0.996 211 L CA -0.961 53.832 54.840 -0.078 0.000 0.822 211 L CB 1.975 43.972 42.059 -0.102 0.000 1.256 211 L HN 0.549 nan 8.230 nan 0.000 0.413 212 I N 3.380 123.960 120.570 0.016 0.000 2.297 212 I HA 0.285 4.455 4.170 0.000 0.000 0.291 212 I C -0.099 176.037 176.117 0.030 0.000 1.033 212 I CA -0.063 61.262 61.300 0.042 0.000 1.253 212 I CB 1.226 39.335 38.000 0.183 0.000 1.396 212 I HN 0.727 nan 8.210 nan 0.000 0.476 213 Q N 5.820 125.649 119.800 0.048 0.000 2.348 213 Q HA 0.554 4.894 4.340 0.000 0.000 0.271 213 Q C -0.379 175.648 176.000 0.046 0.000 1.067 213 Q CA -0.936 54.891 55.803 0.039 0.000 0.839 213 Q CB 3.064 31.849 28.738 0.077 0.000 1.354 213 Q HN 0.452 nan 8.270 nan 0.000 0.447 214 R N 1.528 122.031 120.500 0.004 0.000 2.393 214 R HA 0.297 4.637 4.340 0.000 0.000 0.315 214 R C -1.101 175.193 176.300 -0.011 0.000 0.952 214 R CA -0.494 55.598 56.100 -0.013 0.000 0.842 214 R CB 0.837 31.110 30.300 -0.046 0.000 1.163 214 R HN 0.483 nan 8.270 nan 0.000 0.450 215 K N 4.393 124.784 120.400 -0.015 0.000 2.268 215 K HA 0.191 4.511 4.320 0.000 0.000 0.276 215 K C -0.558 176.016 176.600 -0.043 0.000 1.080 215 K CA -0.424 55.851 56.287 -0.020 0.000 0.910 215 K CB 1.549 34.037 32.500 -0.020 0.000 1.163 215 K HN 0.358 nan 8.250 nan 0.000 0.465 216 K N 1.523 121.901 120.400 -0.037 0.000 2.350 216 K HA -0.002 4.319 4.320 0.000 0.000 0.279 216 K C 1.029 177.588 176.600 -0.069 0.000 1.027 216 K CA -0.243 56.017 56.287 -0.045 0.000 0.969 216 K CB 1.322 33.818 32.500 -0.006 0.000 0.954 216 K HN 0.270 nan 8.250 nan 0.000 0.474 217 V N 3.812 123.646 119.914 -0.134 0.000 2.788 217 V HA -0.089 4.032 4.120 0.000 0.000 0.251 217 V C -0.007 176.015 176.094 -0.121 0.000 1.068 217 V CA 1.215 63.401 62.300 -0.189 0.000 1.090 217 V CB -0.237 31.381 31.823 -0.341 0.000 0.710 217 V HN 0.667 nan 8.190 nan 0.000 0.467 218 H N -0.798 118.250 119.070 -0.035 0.000 2.529 218 H HA 0.634 5.190 4.556 0.000 0.000 0.348 218 H C -0.828 174.438 175.328 -0.103 0.000 1.079 218 H CA -0.513 55.483 56.048 -0.087 0.000 1.198 218 H CB 1.923 31.717 29.762 0.053 0.000 1.521 218 H HN 0.199 nan 8.280 nan 0.000 0.514 219 V N 0.593 120.390 119.914 -0.196 0.000 2.841 219 V HA 0.651 4.771 4.120 0.000 0.000 0.310 219 V C -1.262 174.567 176.094 -0.443 0.000 1.090 219 V CA -0.891 61.321 62.300 -0.148 0.000 0.930 219 V CB 1.477 33.252 31.823 -0.080 0.000 1.014 219 V HN 0.490 nan 8.190 nan 0.000 0.425 220 F N 2.055 122.014 119.950 0.016 0.000 2.588 220 F HA 0.917 5.444 4.527 0.000 0.000 0.314 220 F C 1.260 177.061 175.800 0.002 0.000 1.069 220 F CA 0.377 58.380 58.000 0.004 0.000 0.931 220 F CB 1.998 40.998 39.000 -0.000 0.000 1.260 220 F HN 1.156 nan 8.300 nan 0.000 0.465 221 G N 1.903 110.813 108.800 0.184 0.000 2.684 221 G HA2 -0.378 3.583 3.960 0.000 0.000 0.332 221 G HA3 -0.378 3.583 3.960 0.000 0.000 0.332 221 G C 0.533 175.471 174.900 0.064 0.000 1.306 221 G CA 0.886 46.048 45.100 0.103 0.000 1.002 221 G HN 0.930 nan 8.290 nan 0.000 0.545 222 D N 1.748 122.181 120.400 0.055 0.000 2.358 222 D HA 0.178 4.818 4.640 0.000 0.000 0.224 222 D C 0.639 176.961 176.300 0.038 0.000 1.123 222 D CA 0.385 54.407 54.000 0.036 0.000 0.833 222 D CB -0.324 40.492 40.800 0.027 0.000 0.946 222 D HN 0.707 nan 8.370 nan 0.000 0.505 223 E N 0.373 120.607 120.200 0.057 0.000 2.404 223 E HA 0.214 4.564 4.350 0.000 0.000 0.261 223 E C 0.120 176.740 176.600 0.033 0.000 1.074 223 E CA -0.275 56.158 56.400 0.055 0.000 0.917 223 E CB 1.373 31.128 29.700 0.093 0.000 0.965 223 E HN 0.229 nan 8.360 nan 0.000 0.433 224 L N 1.698 122.936 121.223 0.024 0.000 2.334 224 L HA 0.066 4.406 4.340 0.000 0.000 0.277 224 L C 1.528 178.405 176.870 0.011 0.000 1.075 224 L CA -0.192 54.655 54.840 0.012 0.000 0.804 224 L CB 1.324 43.388 42.059 0.008 0.000 1.174 224 L HN 0.665 nan 8.230 nan 0.000 0.438 225 S N 2.246 117.947 115.700 0.001 0.000 2.461 225 S HA -0.000 4.470 4.470 0.000 0.000 0.228 225 S C 0.268 174.866 174.600 -0.004 0.000 1.005 225 S CA 0.054 58.251 58.200 -0.005 0.000 0.942 225 S CB 0.015 63.205 63.200 -0.017 0.000 0.776 225 S HN 0.392 nan 8.310 nan 0.000 0.514 226 L N 2.540 123.764 121.223 0.002 0.000 2.298 226 L HA 0.617 4.957 4.340 0.000 0.000 0.284 226 L C -1.132 175.742 176.870 0.006 0.000 1.013 226 L CA -0.655 54.191 54.840 0.010 0.000 0.824 226 L CB 1.704 43.778 42.059 0.024 0.000 1.221 226 L HN 0.035 nan 8.230 nan 0.000 0.418 227 V N 3.794 123.704 119.914 -0.007 0.000 2.435 227 V HA 0.435 4.555 4.120 0.000 0.000 0.290 227 V C 0.265 176.331 176.094 -0.047 0.000 1.030 227 V CA -0.539 61.744 62.300 -0.029 0.000 0.881 227 V CB 1.702 33.497 31.823 -0.046 0.000 0.983 227 V HN 0.770 nan 8.190 nan 0.000 0.445 228 T N 6.656 121.176 114.554 -0.057 0.000 2.723 228 T HA 0.371 4.721 4.350 0.000 0.000 0.297 228 T C 1.189 175.778 174.700 -0.186 0.000 0.925 228 T CA -0.124 61.927 62.100 -0.082 0.000 1.030 228 T CB 0.615 69.449 68.868 -0.056 0.000 0.905 228 T HN 0.422 nan 8.240 nan 0.000 0.502 229 L N 2.666 123.711 121.223 -0.297 0.000 2.049 229 L HA 0.268 4.608 4.340 0.000 0.000 0.203 229 L C -0.055 176.214 176.870 -1.003 0.000 1.074 229 L CA 1.139 55.549 54.840 -0.717 0.000 0.749 229 L CB 0.019 41.562 42.059 -0.860 0.000 0.907 229 L HN 0.517 nan 8.230 nan 0.000 0.439 230 F N -1.069 118.868 119.950 -0.022 0.000 2.601 230 F HA 0.541 5.068 4.527 0.000 0.000 0.309 230 F C -0.137 175.607 175.800 -0.093 0.000 1.089 230 F CA -1.029 56.944 58.000 -0.046 0.000 0.940 230 F CB 1.495 40.467 39.000 -0.046 0.000 1.273 230 F HN -0.126 nan 8.300 nan 0.000 0.450 231 R N 0.486 121.014 120.500 0.046 0.000 2.808 231 R HA 0.901 5.241 4.340 0.000 0.000 0.272 231 R C -2.065 174.130 176.300 -0.175 0.000 0.995 231 R CA -0.678 55.353 56.100 -0.114 0.000 0.917 231 R CB 1.680 31.909 30.300 -0.119 0.000 1.217 231 R HN 0.779 nan 8.270 nan 0.000 0.471 232 c N 2.101 120.485 118.600 -0.359 0.000 2.634 232 c HA 0.823 5.393 4.570 0.000 0.000 0.313 232 c C -0.723 173.207 174.090 -0.267 0.000 1.198 232 c CA -0.542 55.597 56.329 -0.316 0.000 1.605 232 c CB 1.070 43.274 42.510 -0.510 0.000 2.196 232 c HN 0.858 nan 8.230 nan 0.000 0.486 233 I N 3.951 124.417 120.570 -0.174 0.000 2.722 233 I HA 0.433 4.603 4.170 0.000 0.000 0.292 233 I C -1.690 174.336 176.117 -0.151 0.000 1.267 233 I CA -0.099 61.079 61.300 -0.203 0.000 1.036 233 I CB 1.881 39.764 38.000 -0.194 0.000 1.281 233 I HN 0.580 nan 8.210 nan 0.000 0.423 234 Q N 4.823 124.503 119.800 -0.200 0.000 2.331 234 Q HA 0.409 4.749 4.340 0.000 0.000 0.272 234 Q C -1.386 174.525 176.000 -0.147 0.000 1.062 234 Q CA -0.787 54.942 55.803 -0.123 0.000 0.806 234 Q CB 2.455 31.158 28.738 -0.059 0.000 1.312 234 Q HN 0.649 nan 8.270 nan 0.000 0.431 235 N N 1.694 120.350 118.700 -0.073 0.000 2.530 235 N HA 0.307 5.048 4.740 0.000 0.000 0.273 235 N C -0.418 175.085 175.510 -0.012 0.000 1.173 235 N CA 0.069 53.099 53.050 -0.033 0.000 0.967 235 N CB 0.634 39.143 38.487 0.037 0.000 1.109 235 N HN 0.237 nan 8.380 nan 0.000 0.453 236 M N 2.645 122.250 119.600 0.008 0.000 2.436 236 M HA 0.444 4.924 4.480 0.000 0.000 0.331 236 M C -2.251 174.077 176.300 0.048 0.000 1.135 236 M CA -2.387 52.927 55.300 0.023 0.000 0.987 236 M CB 1.089 33.696 32.600 0.010 0.000 1.687 236 M HN 0.389 nan 8.290 nan 0.000 0.445 237 P HA 0.253 nan 4.420 nan 0.000 0.277 237 P C -0.192 177.129 177.300 0.035 0.000 1.271 237 P CA -0.104 63.018 63.100 0.037 0.000 0.795 237 P CB 1.181 32.900 31.700 0.031 0.000 1.101 238 E N -0.910 119.306 120.200 0.028 0.000 2.170 238 E HA -0.009 4.342 4.350 0.000 0.000 0.191 238 E C 0.548 177.161 176.600 0.021 0.000 0.981 238 E CA 0.911 57.325 56.400 0.024 0.000 0.830 238 E CB -0.104 29.605 29.700 0.016 0.000 0.775 238 E HN 0.591 nan 8.360 nan 0.000 0.470 239 T N -1.865 112.702 114.554 0.021 0.000 2.829 239 T HA 0.431 4.781 4.350 0.000 0.000 0.280 239 T C 0.289 175.002 174.700 0.021 0.000 0.999 239 T CA -0.829 61.282 62.100 0.019 0.000 0.983 239 T CB 1.187 70.065 68.868 0.015 0.000 0.968 239 T HN 0.112 nan 8.240 nan 0.000 0.446 240 L N 1.542 122.778 121.223 0.021 0.000 3.879 240 L HA -0.094 4.246 4.340 0.000 0.000 0.481 240 L C -1.788 175.099 176.870 0.028 0.000 1.232 240 L CA -0.536 54.318 54.840 0.022 0.000 0.736 240 L CB -1.536 40.535 42.059 0.020 0.000 1.511 240 L HN 0.663 nan 8.230 nan 0.000 0.830 241 P HA 0.010 nan 4.420 nan 0.000 0.265 241 P C -0.269 177.060 177.300 0.047 0.000 1.193 241 P CA 0.387 63.512 63.100 0.042 0.000 0.765 241 P CB 0.788 32.515 31.700 0.046 0.000 0.823 242 N N 2.328 121.061 118.700 0.055 0.000 3.029 242 N HA 0.081 4.821 4.740 0.000 0.000 0.198 242 N C -1.341 174.209 175.510 0.068 0.000 1.444 242 N CA -0.332 52.752 53.050 0.055 0.000 0.784 242 N CB 0.061 38.573 38.487 0.040 0.000 1.539 242 N HN 0.274 nan 8.380 nan 0.000 0.582 243 N N 1.176 119.935 118.700 0.100 0.000 2.399 243 N HA 0.235 4.975 4.740 0.000 0.000 0.280 243 N C -0.589 175.016 175.510 0.159 0.000 1.008 243 N CA -0.251 52.868 53.050 0.115 0.000 0.894 243 N CB 1.986 40.538 38.487 0.109 0.000 1.273 243 N HN 0.391 nan 8.380 nan 0.000 0.486 244 S N 0.318 116.092 115.700 0.123 0.000 2.616 244 S HA 0.522 4.992 4.470 0.000 0.000 0.277 244 S C -0.061 174.650 174.600 0.186 0.000 1.234 244 S CA -0.606 57.666 58.200 0.121 0.000 1.028 244 S CB 1.369 64.620 63.200 0.086 0.000 0.988 244 S HN 0.555 nan 8.310 nan 0.000 0.522 245 c N 3.080 121.825 118.600 0.242 0.000 2.397 245 c HA 0.694 5.264 4.570 0.000 0.000 0.325 245 c C -1.315 172.984 174.090 0.349 0.000 1.201 245 c CA -0.589 55.917 56.329 0.295 0.000 1.377 245 c CB -0.027 42.713 42.510 0.383 0.000 2.038 245 c HN 0.934 nan 8.230 nan 0.000 0.457 246 Y N 3.804 124.190 120.300 0.143 0.000 2.446 246 Y HA 0.752 5.303 4.550 0.000 0.000 0.345 246 Y C -0.166 175.794 175.900 0.099 0.000 0.984 246 Y CA -0.031 58.147 58.100 0.131 0.000 1.058 246 Y CB 1.771 40.296 38.460 0.107 0.000 1.220 246 Y HN 0.646 nan 8.280 nan 0.000 0.455 247 S N 3.449 118.916 115.700 -0.389 0.000 2.537 247 S HA 0.929 5.399 4.470 0.000 0.000 0.270 247 S C -1.782 172.510 174.600 -0.514 0.000 1.142 247 S CA 0.028 58.075 58.200 -0.253 0.000 0.870 247 S CB 1.056 64.183 63.200 -0.121 0.000 1.112 247 S HN 1.290 nan 8.310 nan 0.000 0.466 248 A N 1.679 124.270 122.820 -0.383 0.000 2.612 248 A HA 0.991 5.311 4.320 0.000 0.000 0.293 248 A C -0.129 176.961 177.584 -0.824 0.000 1.075 248 A CA -0.126 51.574 52.037 -0.563 0.000 0.680 248 A CB 1.079 19.908 19.000 -0.285 0.000 1.279 248 A HN 1.697 nan 8.150 nan 0.000 0.411 249 G N -0.666 107.426 108.800 -1.180 0.000 2.488 249 G HA2 0.570 4.531 3.960 0.000 0.000 0.301 249 G HA3 0.570 4.531 3.960 0.000 0.000 0.301 249 G C -1.709 173.040 174.900 -0.251 0.000 1.339 249 G CA -0.536 43.967 45.100 -0.995 0.000 0.803 249 G HN 0.820 nan 8.290 nan 0.000 0.482 250 I N 0.664 121.380 120.570 0.243 0.000 2.441 250 I HA 0.688 4.859 4.170 0.000 0.000 0.295 250 I C 0.315 176.744 176.117 0.520 0.000 0.994 250 I CA -0.768 60.779 61.300 0.411 0.000 1.144 250 I CB 1.935 40.153 38.000 0.363 0.000 1.314 250 I HN 0.770 nan 8.210 nan 0.000 0.445 251 A N 4.764 127.857 122.820 0.454 0.000 2.539 251 A HA 0.729 5.049 4.320 0.000 0.000 0.296 251 A C -1.159 176.563 177.584 0.229 0.000 1.073 251 A CA -0.743 51.483 52.037 0.315 0.000 0.700 251 A CB 1.877 21.005 19.000 0.213 0.000 1.296 251 A HN 0.571 nan 8.150 nan 0.000 0.405 252 K N 1.453 121.874 120.400 0.036 0.000 2.234 252 K HA 0.672 4.992 4.320 0.000 0.000 0.277 252 K C -1.385 175.176 176.600 -0.065 0.000 1.038 252 K CA 0.070 56.225 56.287 -0.220 0.000 0.888 252 K CB 0.026 32.297 32.500 -0.382 0.000 1.091 252 K HN 0.561 nan 8.250 nan 0.000 0.467 253 L N 2.540 123.769 121.223 0.010 0.000 2.333 253 L HA 0.546 4.886 4.340 0.000 0.000 0.269 253 L C -0.347 176.510 176.870 -0.021 0.000 1.010 253 L CA -1.252 53.559 54.840 -0.047 0.000 0.818 253 L CB 1.964 43.888 42.059 -0.224 0.000 1.306 253 L HN 0.622 nan 8.230 nan 0.000 0.430 254 E N 1.133 121.294 120.200 -0.064 0.000 2.191 254 E HA 0.160 4.510 4.350 0.000 0.000 0.274 254 E C -0.675 175.876 176.600 -0.081 0.000 0.948 254 E CA -0.572 55.797 56.400 -0.051 0.000 0.802 254 E CB 1.436 31.094 29.700 -0.069 0.000 1.137 254 E HN 0.453 nan 8.360 nan 0.000 0.397 255 E N 2.493 122.668 120.200 -0.042 0.000 2.558 255 E HA 0.108 4.458 4.350 0.000 0.000 0.255 255 E C 0.373 176.912 176.600 -0.103 0.000 0.968 255 E CA 1.300 57.672 56.400 -0.047 0.000 0.939 255 E CB -0.094 29.602 29.700 -0.007 0.000 0.921 255 E HN 0.816 nan 8.360 nan 0.000 0.477 256 G N 4.136 112.874 108.800 -0.104 0.000 2.259 256 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 256 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 256 G C -0.042 174.779 174.900 -0.131 0.000 1.001 256 G CA 0.021 45.050 45.100 -0.119 0.000 0.627 256 G HN 0.632 nan 8.290 nan 0.000 0.501 257 D N 1.567 121.879 120.400 -0.146 0.000 2.368 257 D HA 0.528 5.168 4.640 0.000 0.000 0.240 257 D C 0.615 176.839 176.300 -0.126 0.000 1.169 257 D CA 0.531 54.450 54.000 -0.135 0.000 0.906 257 D CB 0.606 41.319 40.800 -0.146 0.000 1.187 257 D HN 0.563 nan 8.370 nan 0.000 0.435 258 E N 0.127 120.269 120.200 -0.097 0.000 2.317 258 E HA 0.495 4.845 4.350 0.000 0.000 0.270 258 E C -0.731 175.844 176.600 -0.041 0.000 0.885 258 E CA -0.724 55.630 56.400 -0.076 0.000 0.760 258 E CB 2.026 31.697 29.700 -0.049 0.000 1.227 258 E HN 0.194 nan 8.360 nan 0.000 0.434 259 L N 2.377 123.591 121.223 -0.015 0.000 2.329 259 L HA 0.453 4.793 4.340 0.000 0.000 0.279 259 L C -0.312 176.718 176.870 0.267 0.000 1.014 259 L CA -0.674 54.226 54.840 0.099 0.000 0.814 259 L CB 1.545 43.638 42.059 0.055 0.000 1.257 259 L HN 0.536 nan 8.230 nan 0.000 0.424 260 Q N 2.900 122.868 119.800 0.279 0.000 2.421 260 Q HA 0.675 5.015 4.340 0.000 0.000 0.280 260 Q C -1.611 174.381 176.000 -0.014 0.000 1.085 260 Q CA -0.935 55.018 55.803 0.250 0.000 0.807 260 Q CB 3.069 31.948 28.738 0.235 0.000 1.405 260 Q HN 0.595 nan 8.270 nan 0.000 0.419 261 L N 1.712 122.819 121.223 -0.194 0.000 2.294 261 L HA 0.862 5.202 4.340 0.000 0.000 0.283 261 L C -1.367 175.484 176.870 -0.032 0.000 1.015 261 L CA -0.453 54.184 54.840 -0.339 0.000 0.831 261 L CB 1.301 42.926 42.059 -0.723 0.000 1.217 261 L HN 0.905 nan 8.230 nan 0.000 0.420 262 A N 6.033 128.792 122.820 -0.101 0.000 2.350 262 A HA 0.751 5.072 4.320 0.000 0.000 0.324 262 A C -0.852 176.468 177.584 -0.441 0.000 1.118 262 A CA -0.580 51.222 52.037 -0.392 0.000 0.783 262 A CB 1.135 19.974 19.000 -0.269 0.000 1.236 262 A HN 0.692 nan 8.150 nan 0.000 0.457 263 I N 3.497 123.717 120.570 -0.584 0.000 2.354 263 I HA 0.294 4.464 4.170 0.000 0.000 0.286 263 I C -1.857 173.860 176.117 -0.667 0.000 1.007 263 I CA -1.991 59.061 61.300 -0.412 0.000 1.167 263 I CB 2.227 40.108 38.000 -0.198 0.000 1.320 263 I HN 0.457 nan 8.210 nan 0.000 0.458 264 P HA 0.047 nan 4.420 nan 0.000 0.232 264 P C -0.369 176.757 177.300 -0.290 0.000 1.738 264 P CA 0.216 62.830 63.100 -0.812 0.000 0.948 264 P CB -0.119 31.230 31.700 -0.586 0.000 1.943 265 R N 0.521 120.904 120.500 -0.195 0.000 2.579 265 R HA 0.216 4.556 4.340 0.000 0.000 0.260 265 R C -0.948 175.334 176.300 -0.030 0.000 1.103 265 R CA -0.565 55.490 56.100 -0.074 0.000 0.942 265 R CB 1.718 31.961 30.300 -0.095 0.000 1.251 265 R HN 0.002 nan 8.270 nan 0.000 0.450 266 E N 2.640 122.847 120.200 0.011 0.000 2.360 266 E HA 0.046 4.397 4.350 0.000 0.000 0.269 266 E C -0.369 176.231 176.600 0.001 0.000 1.022 266 E CA -0.074 56.337 56.400 0.018 0.000 0.887 266 E CB 0.417 30.134 29.700 0.027 0.000 0.990 266 E HN 0.535 nan 8.360 nan 0.000 0.426 267 N N 0.540 119.240 118.700 -0.001 0.000 2.714 267 N HA -0.220 4.520 4.740 0.000 0.000 0.252 267 N C -0.806 174.697 175.510 -0.012 0.000 1.014 267 N CA 0.868 53.914 53.050 -0.007 0.000 0.735 267 N CB -1.279 37.208 38.487 -0.000 0.000 0.924 267 N HN 0.547 nan 8.380 nan 0.000 0.540 268 A N 0.429 123.235 122.820 -0.022 0.000 2.462 268 A HA 0.189 4.509 4.320 0.000 0.000 0.243 268 A C 0.760 178.341 177.584 -0.004 0.000 1.076 268 A CA 0.098 52.132 52.037 -0.005 0.000 0.773 268 A CB 0.471 19.472 19.000 0.001 0.000 1.010 268 A HN 0.181 nan 8.150 nan 0.000 0.493 269 Q N 1.396 121.208 119.800 0.020 0.000 2.360 269 Q HA 0.541 4.881 4.340 0.000 0.000 0.254 269 Q C -0.238 175.763 176.000 0.002 0.000 0.975 269 Q CA 0.139 55.945 55.803 0.005 0.000 0.912 269 Q CB 0.943 29.689 28.738 0.013 0.000 1.212 269 Q HN 0.729 nan 8.270 nan 0.000 0.452 270 I N -2.210 118.323 120.570 -0.062 0.000 3.174 270 I HA 0.651 4.821 4.170 0.000 0.000 0.313 270 I C -0.372 175.674 176.117 -0.119 0.000 1.155 270 I CA -1.158 60.060 61.300 -0.138 0.000 0.977 270 I CB 2.269 40.106 38.000 -0.272 0.000 1.248 270 I HN 0.243 nan 8.210 nan 0.000 0.453 271 S N 1.753 117.373 115.700 -0.134 0.000 2.525 271 S HA 0.553 5.024 4.470 0.000 0.000 0.278 271 S C 0.102 174.646 174.600 -0.094 0.000 1.234 271 S CA -0.709 57.440 58.200 -0.085 0.000 1.058 271 S CB 0.689 63.857 63.200 -0.054 0.000 0.983 271 S HN 0.625 nan 8.310 nan 0.000 0.495 272 L N 3.389 124.574 121.223 -0.064 0.000 2.848 272 L HA 0.325 4.665 4.340 0.000 0.000 0.240 272 L C -0.303 176.570 176.870 0.004 0.000 1.232 272 L CA -0.290 54.516 54.840 -0.056 0.000 1.031 272 L CB -0.071 41.947 42.059 -0.069 0.000 1.338 272 L HN 0.533 nan 8.230 nan 0.000 0.509 273 D N 0.688 121.102 120.400 0.024 0.000 2.351 273 D HA 0.082 4.722 4.640 0.000 0.000 0.251 273 D C 1.298 177.669 176.300 0.119 0.000 1.137 273 D CA 0.172 54.209 54.000 0.062 0.000 0.879 273 D CB 2.066 42.901 40.800 0.059 0.000 1.181 273 D HN 0.167 nan 8.370 nan 0.000 0.448 274 G N 2.008 110.889 108.800 0.134 0.000 2.498 274 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 274 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 274 G C 0.911 175.951 174.900 0.233 0.000 1.119 274 G CA 0.427 45.644 45.100 0.195 0.000 0.766 274 G HN 0.494 nan 8.290 nan 0.000 0.552 275 D N -0.764 119.749 120.400 0.188 0.000 2.340 275 D HA 0.066 4.706 4.640 0.000 0.000 0.220 275 D C 1.560 178.056 176.300 0.327 0.000 1.039 275 D CA 0.125 54.239 54.000 0.191 0.000 0.866 275 D CB 0.325 41.192 40.800 0.112 0.000 0.913 275 D HN 0.176 nan 8.370 nan 0.000 0.523 276 V N -0.820 119.293 119.914 0.331 0.000 3.497 276 V HA 0.219 4.339 4.120 0.000 0.000 0.272 276 V C -0.295 175.874 176.094 0.124 0.000 1.474 276 V CA 0.644 63.109 62.300 0.275 0.000 1.025 276 V CB 0.835 32.732 31.823 0.124 0.000 0.820 276 V HN 0.138 nan 8.190 nan 0.000 0.437 277 T N 3.236 117.898 114.554 0.181 0.000 2.892 277 T HA 0.650 5.001 4.350 0.000 0.000 0.311 277 T C -0.940 173.982 174.700 0.370 0.000 1.033 277 T CA -0.172 61.956 62.100 0.047 0.000 0.991 277 T CB 0.614 69.471 68.868 -0.019 0.000 0.981 277 T HN 0.366 nan 8.240 nan 0.000 0.457 278 F N 1.217 121.343 119.950 0.294 0.000 2.711 278 F HA 0.918 5.446 4.527 0.000 0.000 0.313 278 F C -1.935 173.860 175.800 -0.008 0.000 1.141 278 F CA -1.991 56.127 58.000 0.196 0.000 0.941 278 F CB 1.395 40.504 39.000 0.183 0.000 1.349 278 F HN 0.363 nan 8.300 nan 0.000 0.464 279 F N 0.546 120.293 119.950 -0.338 0.000 2.622 279 F HA 0.804 5.331 4.527 0.000 0.000 0.318 279 F C -0.787 174.578 175.800 -0.724 0.000 1.135 279 F CA -0.951 56.666 58.000 -0.638 0.000 1.015 279 F CB 1.781 40.144 39.000 -1.062 0.000 1.275 279 F HN 1.034 nan 8.300 nan 0.000 0.457 280 G N 2.180 110.218 108.800 -1.270 0.000 2.649 280 G HA2 0.896 4.856 3.960 0.000 0.000 0.290 280 G HA3 0.896 4.856 3.960 0.000 0.000 0.290 280 G C -2.368 171.869 174.900 -1.105 0.000 1.426 280 G CA -0.354 43.960 45.100 -1.310 0.000 0.794 280 G HN 1.285 nan 8.290 nan 0.000 0.483 281 A N -0.813 121.708 122.820 -0.499 0.000 2.572 281 A HA 0.846 5.166 4.320 0.000 0.000 0.295 281 A C -1.910 175.789 177.584 0.191 0.000 1.072 281 A CA -0.582 51.385 52.037 -0.118 0.000 0.691 281 A CB 2.095 20.977 19.000 -0.197 0.000 1.291 281 A HN 1.942 nan 8.150 nan 0.000 0.404 282 L N 0.652 122.105 121.223 0.382 0.000 2.470 282 L HA 0.610 4.950 4.340 0.000 0.000 0.268 282 L C -0.463 176.556 176.870 0.249 0.000 0.964 282 L CA -0.315 54.736 54.840 0.351 0.000 0.839 282 L CB 1.866 44.154 42.059 0.381 0.000 1.276 282 L HN 0.713 nan 8.230 nan 0.000 0.403 283 K N 5.166 125.586 120.400 0.034 0.000 2.312 283 K HA 0.455 4.775 4.320 0.000 0.000 0.287 283 K C -1.016 175.458 176.600 -0.209 0.000 1.062 283 K CA -0.410 55.604 56.287 -0.455 0.000 0.934 283 K CB 0.416 32.628 32.500 -0.480 0.000 1.027 283 K HN 0.739 nan 8.250 nan 0.000 0.478 284 L N 5.643 126.749 121.223 -0.196 0.000 2.371 284 L HA 0.231 4.572 4.340 0.000 0.000 0.272 284 L C 0.525 177.352 176.870 -0.072 0.000 1.124 284 L CA -0.616 54.184 54.840 -0.067 0.000 0.816 284 L CB 0.550 42.611 42.059 0.002 0.000 1.129 284 L HN 0.566 nan 8.230 nan 0.000 0.448 285 L N 0.000 121.194 121.223 -0.049 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 285 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502