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 3bd4_1_A DATA FIRST_RESID 160 DATA SEQUENCE LVMSQSPSSL AVSAGEKVTM ScKSSQSLFN SRTRKNYLAW YQQKPGQSPK DATA SEQUENCE LLIYWASTRE SGVPDRFTGS GSGTDFTLTI SSVQAEDLAV YYcKQSYYHM DATA SEQUENCE YTFGSGTKLE IK 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 160 L HA 0.000 nan 4.340 nan 0.000 0.249 160 L C 0.000 176.919 176.870 0.082 0.000 1.165 160 L CA 0.000 54.890 54.840 0.083 0.000 0.813 160 L CB 0.000 42.151 42.059 0.153 0.000 0.961 161 V N 4.744 124.708 119.914 0.084 0.000 2.509 161 V HA 0.506 4.685 4.120 0.099 0.000 0.284 161 V C 0.240 176.389 176.094 0.092 0.000 1.047 161 V CA -0.328 62.020 62.300 0.079 0.000 0.952 161 V CB 1.600 33.465 31.823 0.069 0.000 0.988 161 V HN 0.580 nan 8.190 nan 0.000 0.469 162 M N 3.815 123.467 119.600 0.088 0.000 2.078 162 M HA 0.342 4.882 4.480 0.099 0.000 0.320 162 M C -0.247 176.109 176.300 0.094 0.000 0.969 162 M CA 0.082 55.434 55.300 0.087 0.000 0.929 162 M CB 1.354 33.992 32.600 0.063 0.000 1.504 162 M HN 0.669 nan 8.290 nan 0.000 0.419 163 S N 3.950 119.709 115.700 0.098 0.000 2.438 163 S HA 0.509 5.039 4.470 0.099 0.000 0.316 163 S C -0.527 174.142 174.600 0.115 0.000 1.084 163 S CA -0.391 57.869 58.200 0.100 0.000 1.107 163 S CB 0.989 64.242 63.200 0.089 0.000 0.981 163 S HN 0.729 nan 8.310 nan 0.000 0.466 164 Q N 2.024 121.897 119.800 0.121 0.000 2.241 164 Q HA 0.776 5.176 4.340 0.099 0.000 0.262 164 Q C -0.965 175.111 176.000 0.127 0.000 1.014 164 Q CA -0.728 55.163 55.803 0.146 0.000 0.885 164 Q CB 2.005 30.838 28.738 0.159 0.000 1.311 164 Q HN 0.882 nan 8.270 nan 0.000 0.461 165 S N -0.467 115.317 115.700 0.139 0.000 2.622 165 S HA 0.481 5.011 4.470 0.099 0.000 0.275 165 S C -2.981 171.678 174.600 0.098 0.000 1.112 165 S CA -1.169 57.092 58.200 0.102 0.000 0.837 165 S CB 1.224 64.474 63.200 0.082 0.000 1.082 165 S HN 0.400 nan 8.310 nan 0.000 0.456 166 P HA 0.310 nan 4.420 nan 0.000 0.286 166 P C 0.786 178.120 177.300 0.057 0.000 1.293 166 P CA -0.291 62.841 63.100 0.054 0.000 0.770 166 P CB 0.875 32.596 31.700 0.035 0.000 1.206 167 S N -1.099 114.629 115.700 0.048 0.000 2.357 167 S HA -0.000 4.529 4.470 0.099 0.000 0.221 167 S C 0.992 175.616 174.600 0.039 0.000 1.031 167 S CA 0.980 59.207 58.200 0.045 0.000 0.982 167 S CB -0.360 62.864 63.200 0.041 0.000 0.853 167 S HN 0.610 nan 8.310 nan 0.000 0.458 168 S N -0.509 115.212 115.700 0.035 0.000 2.549 168 S HA 0.720 5.250 4.470 0.099 0.000 0.280 168 S C -1.620 172.997 174.600 0.028 0.000 1.109 168 S CA -0.814 57.406 58.200 0.034 0.000 0.905 168 S CB 1.160 64.378 63.200 0.030 0.000 1.081 168 S HN 0.357 nan 8.310 nan 0.000 0.477 169 L N 2.924 124.164 121.223 0.028 0.000 2.406 169 L HA 0.773 5.173 4.340 0.099 0.000 0.272 169 L C -0.510 176.369 176.870 0.016 0.000 0.980 169 L CA -0.701 54.148 54.840 0.015 0.000 0.831 169 L CB 1.941 44.002 42.059 0.003 0.000 1.253 169 L HN 0.766 nan 8.230 nan 0.000 0.406 170 A N 4.126 126.952 122.820 0.009 0.000 2.323 170 A HA 0.789 5.169 4.320 0.099 0.000 0.305 170 A C -0.544 177.040 177.584 -0.000 0.000 1.275 170 A CA -0.507 51.535 52.037 0.009 0.000 0.804 170 A CB 1.072 20.079 19.000 0.011 0.000 1.152 170 A HN 0.506 nan 8.150 nan 0.000 0.487 171 V N -0.179 119.733 119.914 -0.004 0.000 3.158 171 V HA 0.853 5.033 4.120 0.099 0.000 0.311 171 V C 0.100 176.187 176.094 -0.012 0.000 1.181 171 V CA -0.748 61.544 62.300 -0.014 0.000 1.054 171 V CB 1.455 33.261 31.823 -0.028 0.000 1.085 171 V HN 0.622 nan 8.190 nan 0.000 0.446 172 S N 0.725 116.414 115.700 -0.017 0.000 2.672 172 S HA 0.777 5.307 4.470 0.099 0.000 0.276 172 S C 0.354 174.941 174.600 -0.021 0.000 1.207 172 S CA 0.028 58.219 58.200 -0.015 0.000 1.002 172 S CB 1.362 64.553 63.200 -0.016 0.000 0.998 172 S HN 1.539 nan 8.310 nan 0.000 0.542 173 A N 0.463 123.273 122.820 -0.017 0.000 2.462 173 A HA 0.521 4.900 4.320 0.099 0.000 0.243 173 A C 1.447 179.012 177.584 -0.031 0.000 1.076 173 A CA 0.286 52.310 52.037 -0.021 0.000 0.773 173 A CB -1.040 17.952 19.000 -0.013 0.000 1.010 173 A HN 1.760 nan 8.150 nan 0.000 0.493 174 G N 1.178 109.952 108.800 -0.044 0.000 2.199 174 G HA2 -0.198 3.821 3.960 0.099 0.000 0.254 174 G HA3 -0.198 3.821 3.960 0.099 0.000 0.254 174 G C 0.118 174.982 174.900 -0.060 0.000 0.982 174 G CA 0.519 45.589 45.100 -0.051 0.000 0.632 174 G HN 0.861 nan 8.290 nan 0.000 0.529 175 E N 0.229 120.393 120.200 -0.060 0.000 2.312 175 E HA 0.515 4.925 4.350 0.099 0.000 0.259 175 E C 0.139 176.686 176.600 -0.090 0.000 1.122 175 E CA -0.538 55.823 56.400 -0.064 0.000 0.922 175 E CB 1.092 30.761 29.700 -0.052 0.000 1.109 175 E HN 0.293 nan 8.360 nan 0.000 0.442 176 K N 0.797 121.142 120.400 -0.091 0.000 2.156 176 K HA 0.449 4.829 4.320 0.099 0.000 0.250 176 K C -1.005 175.527 176.600 -0.114 0.000 0.955 176 K CA -0.632 55.585 56.287 -0.117 0.000 0.855 176 K CB 1.443 33.879 32.500 -0.107 0.000 1.101 176 K HN 0.362 nan 8.250 nan 0.000 0.434 177 V N -0.803 119.022 119.914 -0.148 0.000 3.007 177 V HA 0.716 4.895 4.120 0.099 0.000 0.311 177 V C -0.996 174.999 176.094 -0.164 0.000 1.120 177 V CA -0.562 61.654 62.300 -0.139 0.000 0.980 177 V CB 1.548 33.281 31.823 -0.150 0.000 1.033 177 V HN 0.956 nan 8.190 nan 0.000 0.429 178 T N 2.161 116.637 114.554 -0.130 0.000 2.916 178 T HA 0.795 5.205 4.350 0.099 0.000 0.298 178 T C -0.619 174.020 174.700 -0.101 0.000 1.031 178 T CA -0.693 61.325 62.100 -0.136 0.000 0.993 178 T CB 1.674 70.486 68.868 -0.092 0.000 1.045 178 T HN 1.496 nan 8.240 nan 0.000 0.454 179 M N 1.156 120.683 119.600 -0.121 0.000 2.464 179 M HA 0.744 5.284 4.480 0.099 0.000 0.308 179 M C -0.500 175.875 176.300 0.125 0.000 1.127 179 M CA -0.908 54.388 55.300 -0.006 0.000 0.913 179 M CB 2.302 34.900 32.600 -0.004 0.000 1.689 179 M HN 0.582 nan 8.290 nan 0.000 0.445 180 S N 1.223 117.051 115.700 0.212 0.000 2.565 180 S HA 0.722 5.252 4.470 0.099 0.000 0.290 180 S C -1.123 173.710 174.600 0.387 0.000 1.150 180 S CA -0.496 57.875 58.200 0.286 0.000 1.058 180 S CB 1.538 64.837 63.200 0.164 0.000 1.032 180 S HN 0.937 nan 8.310 nan 0.000 0.510 181 c N 5.334 124.175 118.600 0.401 0.000 2.522 181 c HA 0.619 5.249 4.570 0.099 0.000 0.344 181 c C -1.187 173.066 174.090 0.271 0.000 1.104 181 c CA -0.666 55.823 56.329 0.267 0.000 1.317 181 c CB -0.439 42.099 42.510 0.047 0.000 1.896 181 c HN 0.990 nan 8.230 nan 0.000 0.443 182 K N 3.798 124.313 120.400 0.192 0.000 2.235 182 K HA 0.556 4.936 4.320 0.099 0.000 0.266 182 K C -0.168 176.533 176.600 0.168 0.000 0.980 182 K CA 0.011 56.404 56.287 0.177 0.000 0.849 182 K CB 1.900 34.471 32.500 0.117 0.000 1.098 182 K HN 0.630 nan 8.250 nan 0.000 0.445 183 S N 0.784 116.611 115.700 0.211 0.000 2.616 183 S HA 0.112 4.642 4.470 0.099 0.000 0.277 183 S C 0.718 175.408 174.600 0.151 0.000 1.234 183 S CA -0.734 57.579 58.200 0.188 0.000 1.028 183 S CB 0.818 64.171 63.200 0.255 0.000 0.988 183 S HN 0.633 nan 8.310 nan 0.000 0.522 184 S N 2.737 118.521 115.700 0.140 0.000 2.679 184 S HA 0.341 4.870 4.470 0.099 0.000 0.233 184 S C 0.105 174.790 174.600 0.142 0.000 0.951 184 S CA -0.351 57.922 58.200 0.121 0.000 0.973 184 S CB -0.510 62.752 63.200 0.104 0.000 0.778 184 S HN 0.732 nan 8.310 nan 0.000 0.477 185 Q N 0.334 120.235 119.800 0.167 0.000 2.616 185 Q HA 0.192 4.592 4.340 0.099 0.000 0.254 185 Q C -1.354 174.755 176.000 0.181 0.000 0.975 185 Q CA -0.216 55.699 55.803 0.187 0.000 0.976 185 Q CB 1.614 30.509 28.738 0.261 0.000 1.594 185 Q HN 0.291 nan 8.270 nan 0.000 0.425 186 S N 2.741 118.523 115.700 0.138 0.000 2.575 186 S HA 0.094 4.623 4.470 0.099 0.000 0.295 186 S C 0.655 175.231 174.600 -0.040 0.000 1.267 186 S CA 0.194 58.451 58.200 0.094 0.000 1.074 186 S CB 0.100 63.353 63.200 0.090 0.000 0.829 186 S HN 0.507 nan 8.310 nan 0.000 0.497 187 L N 5.131 126.356 121.223 0.003 0.000 2.700 187 L HA 0.371 4.771 4.340 0.099 0.000 0.234 187 L C 0.130 176.843 176.870 -0.263 0.000 1.156 187 L CA -0.328 54.360 54.840 -0.254 0.000 0.946 187 L CB -0.164 41.941 42.059 0.076 0.000 1.216 187 L HN 0.585 nan 8.230 nan 0.000 0.493 188 F N 2.146 121.935 119.950 -0.269 0.000 2.411 188 F HA 0.313 4.827 4.527 -0.021 0.000 0.355 188 F C 0.396 176.083 175.800 -0.188 0.000 1.117 188 F CA -0.869 57.036 58.000 -0.158 0.000 1.139 188 F CB 0.516 39.475 39.000 -0.069 0.000 1.120 188 F HN -0.064 nan 8.300 nan 0.000 0.493 189 N N 4.345 122.557 118.700 -0.814 0.000 2.457 189 N HA 0.011 4.811 4.740 0.099 0.000 0.250 189 N C 0.687 175.634 175.510 -0.939 0.000 0.982 189 N CA 0.175 52.888 53.050 -0.562 0.000 0.941 189 N CB 1.675 40.155 38.487 -0.011 0.000 1.120 189 N HN 0.805 nan 8.380 nan 0.000 0.505 190 S N 4.055 119.344 115.700 -0.685 0.000 2.419 190 S HA -0.101 4.429 4.470 0.099 0.000 0.235 190 S C 1.583 176.050 174.600 -0.222 0.000 1.019 190 S CA 1.207 59.160 58.200 -0.412 0.000 0.982 190 S CB 0.161 63.296 63.200 -0.108 0.000 0.789 190 S HN 0.670 nan 8.310 nan 0.000 0.490 191 R N 0.337 120.731 120.500 -0.177 0.000 2.070 191 R HA -0.022 4.377 4.340 0.099 0.000 0.227 191 R C 2.718 178.957 176.300 -0.103 0.000 1.147 191 R CA 1.879 57.921 56.100 -0.097 0.000 0.924 191 R CB -1.302 28.963 30.300 -0.059 0.000 0.827 191 R HN 0.602 nan 8.270 nan 0.000 0.431 192 T N -1.130 113.356 114.554 -0.113 0.000 3.118 192 T HA 0.048 4.457 4.350 0.099 0.000 0.260 192 T C 0.558 175.141 174.700 -0.196 0.000 1.139 192 T CA -0.012 62.012 62.100 -0.126 0.000 1.085 192 T CB 0.014 68.836 68.868 -0.076 0.000 0.934 192 T HN 0.194 nan 8.240 nan 0.000 0.518 193 R N 0.348 120.708 120.500 -0.233 0.000 3.651 193 R HA -0.082 4.318 4.340 0.099 0.000 0.292 193 R C -0.961 175.279 176.300 -0.100 0.000 1.161 193 R CA 0.672 56.702 56.100 -0.117 0.000 0.787 193 R CB -1.979 28.318 30.300 -0.005 0.000 1.249 193 R HN 0.466 nan 8.270 nan 0.000 0.476 194 K N 1.133 121.339 120.400 -0.324 0.000 2.378 194 K HA 0.368 4.748 4.320 0.099 0.000 0.252 194 K C 0.084 176.460 176.600 -0.374 0.000 0.931 194 K CA -0.819 55.192 56.287 -0.459 0.000 0.794 194 K CB 1.550 33.418 32.500 -1.053 0.000 1.181 194 K HN -0.022 nan 8.250 nan 0.000 0.425 195 N N 2.411 121.045 118.700 -0.110 0.000 2.414 195 N HA 0.141 4.940 4.740 0.099 0.000 0.256 195 N C -0.669 174.749 175.510 -0.152 0.000 1.029 195 N CA -0.182 52.905 53.050 0.062 0.000 0.948 195 N CB 0.528 39.236 38.487 0.367 0.000 1.102 195 N HN 0.354 nan 8.380 nan 0.000 0.496 196 Y N 2.432 122.746 120.300 0.023 0.000 2.623 196 Y HA 0.177 4.785 4.550 0.098 0.000 0.341 196 Y C 0.338 176.190 175.900 -0.080 0.000 1.292 196 Y CA -0.170 57.976 58.100 0.077 0.000 1.840 196 Y CB 0.133 38.684 38.460 0.152 0.000 1.865 196 Y HN 0.266 nan 8.280 nan 0.000 0.440 197 L N 2.091 123.221 121.223 -0.154 0.000 2.381 197 L HA 0.865 5.264 4.340 0.099 0.000 0.274 197 L C -0.940 175.756 176.870 -0.290 0.000 0.988 197 L CA -0.542 54.032 54.840 -0.444 0.000 0.824 197 L CB 1.373 42.715 42.059 -1.196 0.000 1.263 197 L HN 0.341 nan 8.230 nan 0.000 0.410 198 A N 4.520 127.168 122.820 -0.286 0.000 2.374 198 A HA 0.756 5.135 4.320 0.099 0.000 0.317 198 A C -2.010 175.457 177.584 -0.194 0.000 1.094 198 A CA -0.520 51.429 52.037 -0.146 0.000 0.765 198 A CB 0.986 19.961 19.000 -0.041 0.000 1.268 198 A HN 0.763 nan 8.150 nan 0.000 0.438 199 W N 0.492 121.788 121.300 -0.008 0.000 2.529 199 W HA 0.647 5.364 4.660 0.095 0.000 0.321 199 W C -1.121 175.414 176.519 0.026 0.000 1.047 199 W CA 0.142 57.555 57.345 0.113 0.000 1.216 199 W CB 1.466 30.984 29.460 0.096 0.000 1.357 199 W HN 0.603 nan 8.180 nan 0.000 0.489 200 Y N 1.357 121.915 120.300 0.431 0.000 2.485 200 Y HA 0.344 4.954 4.550 0.099 0.000 0.345 200 Y C -0.053 175.985 175.900 0.230 0.000 0.998 200 Y CA -1.382 56.898 58.100 0.301 0.000 1.059 200 Y CB 2.133 40.793 38.460 0.333 0.000 1.234 200 Y HN 0.303 nan 8.280 nan 0.000 0.461 201 Q N 2.704 122.600 119.800 0.160 0.000 2.322 201 Q HA 0.401 4.800 4.340 0.099 0.000 0.265 201 Q C -1.545 174.426 176.000 -0.048 0.000 0.985 201 Q CA -0.882 54.808 55.803 -0.188 0.000 0.849 201 Q CB 1.594 30.175 28.738 -0.262 0.000 1.274 201 Q HN 0.793 nan 8.270 nan 0.000 0.449 202 Q N 3.779 123.532 119.800 -0.077 0.000 2.347 202 Q HA 0.326 4.726 4.340 0.099 0.000 0.265 202 Q C -1.325 174.658 176.000 -0.027 0.000 1.024 202 Q CA -0.468 55.347 55.803 0.020 0.000 0.731 202 Q CB 1.262 30.092 28.738 0.152 0.000 1.245 202 Q HN 0.498 nan 8.270 nan 0.000 0.472 203 K N 3.541 123.925 120.400 -0.027 0.000 2.202 203 K HA 0.292 4.672 4.320 0.099 0.000 0.264 203 K C -2.356 174.246 176.600 0.004 0.000 1.010 203 K CA -1.788 54.491 56.287 -0.013 0.000 0.940 203 K CB 0.442 32.940 32.500 -0.005 0.000 0.983 203 K HN 0.429 nan 8.250 nan 0.000 0.475 204 P HA -0.151 nan 4.420 nan 0.000 0.253 204 P C 0.491 177.796 177.300 0.007 0.000 1.159 204 P CA 1.324 64.432 63.100 0.013 0.000 0.779 204 P CB 0.027 31.736 31.700 0.016 0.000 0.745 205 G N 2.307 111.109 108.800 0.004 0.000 2.245 205 G HA2 -0.290 3.730 3.960 0.099 0.000 0.264 205 G HA3 -0.290 3.730 3.960 0.099 0.000 0.264 205 G C 0.297 175.191 174.900 -0.010 0.000 0.985 205 G CA 0.024 45.122 45.100 -0.004 0.000 0.625 205 G HN 0.552 nan 8.290 nan 0.000 0.536 206 Q N 0.376 120.171 119.800 -0.008 0.000 2.171 206 Q HA 0.611 5.010 4.340 0.099 0.000 0.217 206 Q C 0.833 176.821 176.000 -0.021 0.000 0.995 206 Q CA -0.007 55.789 55.803 -0.011 0.000 0.979 206 Q CB 0.930 29.665 28.738 -0.004 0.000 1.152 206 Q HN 0.610 nan 8.270 nan 0.000 0.525 207 S N -0.151 115.538 115.700 -0.019 0.000 2.632 207 S HA 0.452 4.981 4.470 0.099 0.000 0.271 207 S C -2.475 172.123 174.600 -0.004 0.000 1.260 207 S CA -1.420 56.763 58.200 -0.029 0.000 1.010 207 S CB 0.534 63.722 63.200 -0.020 0.000 0.965 207 S HN 0.239 nan 8.310 nan 0.000 0.534 208 P HA 0.195 nan 4.420 nan 0.000 0.265 208 P C -0.885 176.536 177.300 0.202 0.000 1.193 208 P CA -0.150 63.010 63.100 0.099 0.000 0.765 208 P CB 0.290 32.001 31.700 0.019 0.000 0.823 209 K N 3.914 124.425 120.400 0.186 0.000 2.293 209 K HA 0.290 4.670 4.320 0.099 0.000 0.267 209 K C -0.584 176.018 176.600 0.002 0.000 1.010 209 K CA -0.995 55.344 56.287 0.087 0.000 0.875 209 K CB 0.480 32.979 32.500 -0.002 0.000 1.106 209 K HN 0.289 nan 8.250 nan 0.000 0.450 210 L N 6.181 127.319 121.223 -0.142 0.000 2.562 210 L HA 0.021 4.421 4.340 0.099 0.000 0.271 210 L C 0.210 176.899 176.870 -0.302 0.000 1.167 210 L CA 0.644 55.160 54.840 -0.541 0.000 0.917 210 L CB 0.198 42.017 42.059 -0.401 0.000 1.187 210 L HN 0.893 nan 8.230 nan 0.000 0.482 211 L N 5.317 126.367 121.223 -0.288 0.000 2.200 211 L HA 0.290 4.690 4.340 0.099 0.000 0.200 211 L C 0.330 177.133 176.870 -0.111 0.000 1.072 211 L CA 0.439 55.172 54.840 -0.179 0.000 0.787 211 L CB 0.155 42.133 42.059 -0.137 0.000 0.957 211 L HN 0.529 nan 8.230 nan 0.000 0.459 212 I N -1.473 119.069 120.570 -0.048 0.000 2.722 212 I HA 0.246 4.476 4.170 0.099 0.000 0.295 212 I C -1.378 174.731 176.117 -0.013 0.000 1.161 212 I CA -0.897 60.381 61.300 -0.037 0.000 1.032 212 I CB 2.379 40.424 38.000 0.076 0.000 1.244 212 I HN -0.073 nan 8.210 nan 0.000 0.421 213 Y N 1.506 121.725 120.300 -0.135 0.000 2.605 213 Y HA 0.610 5.219 4.550 0.097 0.000 0.343 213 Y C -0.888 174.980 175.900 -0.054 0.000 1.036 213 Y CA -1.677 56.298 58.100 -0.207 0.000 1.065 213 Y CB 0.671 38.858 38.460 -0.455 0.000 1.288 213 Y HN 0.595 nan 8.280 nan 0.000 0.481 214 W N 1.116 122.436 121.300 0.032 0.000 5.121 214 W HA -0.243 4.492 4.660 0.126 0.000 0.372 214 W C 1.157 177.632 176.519 -0.073 0.000 1.394 214 W CA 2.115 59.408 57.345 -0.086 0.000 0.885 214 W CB -2.074 27.350 29.460 -0.060 0.000 2.520 214 W HN 1.596 nan 8.180 nan 0.000 1.455 215 A N -2.160 120.742 122.820 0.136 0.000 3.976 215 A HA -0.400 3.979 4.320 0.099 0.000 0.246 215 A C 1.681 179.399 177.584 0.222 0.000 0.591 215 A CA 4.013 56.165 52.037 0.193 0.000 1.143 215 A CB -1.909 17.279 19.000 0.314 0.000 1.238 215 A HN 1.642 nan 8.150 nan 0.000 0.666 216 S N -2.733 113.037 115.700 0.117 0.000 2.911 216 S HA 0.431 4.960 4.470 0.099 0.000 0.261 216 S C 0.122 174.687 174.600 -0.059 0.000 1.021 216 S CA 0.874 59.105 58.200 0.052 0.000 1.222 216 S CB 0.097 63.338 63.200 0.067 0.000 1.171 216 S HN 0.901 nan 8.310 nan 0.000 0.669 217 T N 3.353 117.781 114.554 -0.210 0.000 2.744 217 T HA 0.442 4.851 4.350 0.099 0.000 0.291 217 T C -0.052 174.330 174.700 -0.532 0.000 0.957 217 T CA -0.444 61.411 62.100 -0.408 0.000 1.002 217 T CB 0.986 69.469 68.868 -0.642 0.000 0.919 217 T HN 0.272 nan 8.240 nan 0.000 0.468 218 R N 2.058 122.397 120.500 -0.269 0.000 2.582 218 R HA 0.240 4.640 4.340 0.099 0.000 0.271 218 R C 0.632 176.857 176.300 -0.124 0.000 1.078 218 R CA -0.661 55.339 56.100 -0.165 0.000 1.127 218 R CB 0.572 30.834 30.300 -0.064 0.000 1.038 218 R HN 0.517 nan 8.270 nan 0.000 0.500 219 E N 0.559 120.732 120.200 -0.046 0.000 2.369 219 E HA 0.092 4.501 4.350 0.099 0.000 0.255 219 E C -0.372 176.231 176.600 0.004 0.000 1.172 219 E CA -0.067 56.354 56.400 0.034 0.000 0.932 219 E CB 0.902 30.598 29.700 -0.007 0.000 1.040 219 E HN 0.449 nan 8.360 nan 0.000 0.454 220 S N 0.024 115.730 115.700 0.011 0.000 2.546 220 S HA 0.284 4.814 4.470 0.099 0.000 0.290 220 S C 1.066 175.663 174.600 -0.005 0.000 1.290 220 S CA 0.497 58.699 58.200 0.003 0.000 1.069 220 S CB 0.323 63.522 63.200 -0.001 0.000 0.846 220 S HN 0.716 nan 8.310 nan 0.000 0.495 221 G N 1.652 110.453 108.800 0.002 0.000 2.168 221 G HA2 -0.261 3.759 3.960 0.099 0.000 0.263 221 G HA3 -0.261 3.759 3.960 0.099 0.000 0.263 221 G C 0.132 175.036 174.900 0.008 0.000 0.977 221 G CA 0.135 45.238 45.100 0.006 0.000 0.659 221 G HN 0.737 nan 8.290 nan 0.000 0.533 222 V N 3.406 123.319 119.914 -0.002 0.000 2.455 222 V HA 0.360 4.540 4.120 0.099 0.000 0.273 222 V C -0.844 175.295 176.094 0.074 0.000 1.045 222 V CA -1.153 61.144 62.300 -0.005 0.000 0.976 222 V CB 1.084 32.867 31.823 -0.066 0.000 0.993 222 V HN 0.303 nan 8.190 nan 0.000 0.475 223 P HA 0.054 nan 4.420 nan 0.000 0.265 223 P C 0.109 177.524 177.300 0.193 0.000 1.193 223 P CA -0.153 63.047 63.100 0.166 0.000 0.765 223 P CB 0.655 32.468 31.700 0.188 0.000 0.823 224 D N 2.801 123.254 120.400 0.089 0.000 2.379 224 D HA -0.129 4.571 4.640 0.099 0.000 0.243 224 D C 1.220 177.524 176.300 0.007 0.000 1.088 224 D CA 0.500 54.532 54.000 0.053 0.000 0.925 224 D CB -0.372 40.439 40.800 0.018 0.000 0.888 224 D HN 0.343 nan 8.370 nan 0.000 0.529 225 R N -0.929 119.558 120.500 -0.022 0.000 2.189 225 R HA 0.101 4.500 4.340 0.099 0.000 0.218 225 R C 0.113 176.226 176.300 -0.311 0.000 1.074 225 R CA 0.325 56.308 56.100 -0.195 0.000 0.991 225 R CB -0.027 30.089 30.300 -0.306 0.000 0.883 225 R HN 0.127 nan 8.270 nan 0.000 0.457 226 F N 0.327 120.232 119.950 -0.075 0.000 2.404 226 F HA 0.216 4.802 4.527 0.098 0.000 0.358 226 F C 0.174 175.904 175.800 -0.117 0.000 1.120 226 F CA 0.083 58.018 58.000 -0.109 0.000 1.144 226 F CB 1.625 40.582 39.000 -0.071 0.000 1.133 226 F HN -0.273 nan 8.300 nan 0.000 0.495 227 T N 2.516 117.056 114.554 -0.022 0.000 2.848 227 T HA 0.649 5.059 4.350 0.099 0.000 0.285 227 T C -0.028 174.608 174.700 -0.108 0.000 0.995 227 T CA -0.879 61.189 62.100 -0.053 0.000 0.970 227 T CB 1.588 70.414 68.868 -0.070 0.000 0.976 227 T HN 0.763 nan 8.240 nan 0.000 0.441 228 G N 1.427 110.189 108.800 -0.063 0.000 2.448 228 G HA2 0.739 4.758 3.960 0.099 0.000 0.324 228 G HA3 0.739 4.758 3.960 0.099 0.000 0.324 228 G C -0.772 174.170 174.900 0.071 0.000 1.203 228 G CA -0.676 44.399 45.100 -0.043 0.000 0.954 228 G HN 0.935 nan 8.290 nan 0.000 0.480 229 S N -0.650 115.143 115.700 0.156 0.000 2.611 229 S HA 0.934 5.464 4.470 0.099 0.000 0.268 229 S C -0.107 174.628 174.600 0.225 0.000 1.156 229 S CA 0.077 58.371 58.200 0.157 0.000 0.817 229 S CB 1.524 64.756 63.200 0.054 0.000 1.122 229 S HN 2.658 nan 8.310 nan 0.000 0.466 230 G N 0.029 108.893 108.800 0.106 0.000 2.479 230 G HA2 0.462 4.481 3.960 0.099 0.000 0.686 230 G HA3 0.462 4.481 3.960 0.099 0.000 0.686 230 G C -0.517 174.296 174.900 -0.146 0.000 1.295 230 G CA 0.254 45.308 45.100 -0.077 0.000 0.922 230 G HN 2.467 nan 8.290 nan 0.000 0.582 231 S N -1.467 113.932 115.700 -0.501 0.000 2.611 231 S HA 0.962 5.491 4.470 0.099 0.000 0.268 231 S C 1.162 175.465 174.600 -0.496 0.000 1.156 231 S CA 0.729 58.713 58.200 -0.361 0.000 0.817 231 S CB 1.232 64.273 63.200 -0.265 0.000 1.122 231 S HN 3.130 nan 8.310 nan 0.000 0.466 232 G N 1.469 110.174 108.800 -0.158 0.000 2.889 232 G HA2 -0.357 3.663 3.960 0.099 0.000 0.308 232 G HA3 -0.357 3.663 3.960 0.099 0.000 0.308 232 G C 0.963 175.832 174.900 -0.053 0.000 1.248 232 G CA 1.740 46.796 45.100 -0.073 0.000 0.982 232 G HN 2.264 nan 8.290 nan 0.000 0.571 233 T N -2.312 112.139 114.554 -0.171 0.000 2.955 233 T HA 0.442 4.852 4.350 0.099 0.000 0.251 233 T C 0.217 174.824 174.700 -0.155 0.000 1.002 233 T CA 1.174 63.249 62.100 -0.042 0.000 0.970 233 T CB 0.617 69.495 68.868 0.017 0.000 1.091 233 T HN 0.424 nan 8.240 nan 0.000 0.495 234 D N 1.084 121.238 120.400 -0.410 0.000 2.349 234 D HA 0.609 5.309 4.640 0.099 0.000 0.232 234 D C -1.193 174.788 176.300 -0.531 0.000 1.071 234 D CA -0.306 53.519 54.000 -0.291 0.000 0.832 234 D CB 0.847 41.555 40.800 -0.153 0.000 1.086 234 D HN 0.251 nan 8.370 nan 0.000 0.504 235 F N 0.524 120.557 119.950 0.137 0.000 2.598 235 F HA 0.698 5.281 4.527 0.093 0.000 0.327 235 F C 0.633 176.627 175.800 0.324 0.000 1.057 235 F CA -0.680 57.457 58.000 0.229 0.000 0.957 235 F CB 2.262 41.423 39.000 0.268 0.000 1.278 235 F HN -0.017 nan 8.300 nan 0.000 0.484 236 T N 2.060 116.926 114.554 0.520 0.000 2.923 236 T HA 0.552 4.961 4.350 0.099 0.000 0.311 236 T C -1.989 172.681 174.700 -0.050 0.000 1.183 236 T CA -0.512 61.746 62.100 0.263 0.000 1.020 236 T CB 1.990 70.910 68.868 0.088 0.000 1.165 236 T HN 0.471 nan 8.240 nan 0.000 0.482 237 L N 2.523 123.438 121.223 -0.514 0.000 2.349 237 L HA 0.754 5.154 4.340 0.099 0.000 0.278 237 L C -0.637 175.944 176.870 -0.482 0.000 0.996 237 L CA 0.119 54.423 54.840 -0.894 0.000 0.825 237 L CB 1.814 42.778 42.059 -1.826 0.000 1.243 237 L HN 0.623 nan 8.230 nan 0.000 0.412 238 T N 6.428 120.779 114.554 -0.337 0.000 2.797 238 T HA 0.634 5.043 4.350 0.099 0.000 0.279 238 T C -0.308 174.211 174.700 -0.302 0.000 0.991 238 T CA -0.099 61.843 62.100 -0.263 0.000 0.979 238 T CB 0.944 69.704 68.868 -0.180 0.000 0.943 238 T HN 0.442 nan 8.240 nan 0.000 0.444 239 I N 2.644 123.003 120.570 -0.351 0.000 2.448 239 I HA 0.286 4.515 4.170 0.099 0.000 0.281 239 I C 0.227 176.124 176.117 -0.366 0.000 1.027 239 I CA -0.579 60.421 61.300 -0.499 0.000 1.111 239 I CB 1.534 39.179 38.000 -0.591 0.000 1.236 239 I HN 0.497 nan 8.210 nan 0.000 0.452 240 S N 3.026 118.527 115.700 -0.331 0.000 2.584 240 S HA 0.221 4.751 4.470 0.099 0.000 0.273 240 S C 0.523 174.994 174.600 -0.216 0.000 1.311 240 S CA -0.388 57.678 58.200 -0.223 0.000 1.034 240 S CB 1.197 64.295 63.200 -0.170 0.000 0.939 240 S HN 0.717 nan 8.310 nan 0.000 0.513 241 S N 0.724 116.333 115.700 -0.151 0.000 3.356 241 S HA -0.116 4.413 4.470 0.099 0.000 0.376 241 S C 0.205 174.724 174.600 -0.134 0.000 0.924 241 S CA -0.153 57.976 58.200 -0.119 0.000 1.316 241 S CB -1.527 61.615 63.200 -0.096 0.000 0.922 241 S HN 0.570 nan 8.310 nan 0.000 0.553 242 V N 2.420 122.252 119.914 -0.136 0.000 2.720 242 V HA -0.008 4.171 4.120 0.099 0.000 0.307 242 V C 0.901 176.957 176.094 -0.063 0.000 1.071 242 V CA 0.662 62.889 62.300 -0.121 0.000 1.199 242 V CB 0.590 32.356 31.823 -0.095 0.000 0.900 242 V HN 0.655 nan 8.190 nan 0.000 0.494 243 Q N 2.233 122.013 119.800 -0.032 0.000 2.348 243 Q HA 0.600 4.999 4.340 0.099 0.000 0.271 243 Q C 1.090 177.110 176.000 0.034 0.000 1.067 243 Q CA -0.308 55.498 55.803 0.003 0.000 0.839 243 Q CB 1.957 30.705 28.738 0.016 0.000 1.354 243 Q HN 0.764 nan 8.270 nan 0.000 0.447 244 A N 1.454 124.293 122.820 0.031 0.000 1.986 244 A HA -0.267 4.112 4.320 0.099 0.000 0.220 244 A C 1.676 179.296 177.584 0.061 0.000 1.171 244 A CA 2.204 54.265 52.037 0.040 0.000 0.640 244 A CB -0.605 18.412 19.000 0.030 0.000 0.811 244 A HN 0.884 nan 8.150 nan 0.000 0.451 245 E N -0.489 119.752 120.200 0.068 0.000 2.409 245 E HA -0.169 4.241 4.350 0.099 0.000 0.198 245 E C 0.190 176.870 176.600 0.132 0.000 1.024 245 E CA 1.047 57.499 56.400 0.086 0.000 0.861 245 E CB -0.321 29.428 29.700 0.082 0.000 0.788 245 E HN 0.504 nan 8.360 nan 0.000 0.521 246 D N 1.128 121.628 120.400 0.167 0.000 2.349 246 D HA 0.003 4.703 4.640 0.099 0.000 0.224 246 D C 0.518 176.979 176.300 0.269 0.000 1.029 246 D CA 0.010 54.183 54.000 0.287 0.000 0.879 246 D CB -0.091 40.876 40.800 0.278 0.000 0.906 246 D HN 0.190 nan 8.370 nan 0.000 0.528 247 L N 1.127 122.445 121.223 0.158 0.000 2.745 247 L HA 0.237 4.637 4.340 0.099 0.000 0.273 247 L C -0.107 176.825 176.870 0.103 0.000 1.156 247 L CA 0.201 55.116 54.840 0.126 0.000 0.982 247 L CB -0.601 41.504 42.059 0.077 0.000 1.295 247 L HN 0.045 nan 8.230 nan 0.000 0.483 248 A N 3.604 126.497 122.820 0.122 0.000 2.410 248 A HA 0.681 5.060 4.320 0.099 0.000 0.300 248 A C -1.535 176.039 177.584 -0.016 0.000 1.077 248 A CA -0.376 51.650 52.037 -0.018 0.000 0.610 248 A CB 0.594 19.470 19.000 -0.207 0.000 1.371 248 A HN 0.379 nan 8.150 nan 0.000 0.510 249 V N 0.711 120.552 119.914 -0.122 0.000 2.459 249 V HA 0.528 4.708 4.120 0.099 0.000 0.295 249 V C -1.332 174.585 176.094 -0.296 0.000 1.029 249 V CA -0.302 61.920 62.300 -0.131 0.000 0.874 249 V CB 0.983 32.723 31.823 -0.139 0.000 0.985 249 V HN 0.659 nan 8.190 nan 0.000 0.438 250 Y N 4.060 124.299 120.300 -0.103 0.000 2.328 250 Y HA 0.636 5.245 4.550 0.099 0.000 0.337 250 Y C -0.406 175.509 175.900 0.025 0.000 1.008 250 Y CA -0.595 57.567 58.100 0.104 0.000 1.129 250 Y CB 1.237 39.828 38.460 0.218 0.000 1.185 250 Y HN 0.531 nan 8.280 nan 0.000 0.476 251 Y N 1.664 122.251 120.300 0.478 0.000 2.446 251 Y HA 0.544 5.153 4.550 0.098 0.000 0.345 251 Y C -0.068 176.021 175.900 0.315 0.000 0.984 251 Y CA -1.401 56.936 58.100 0.396 0.000 1.058 251 Y CB 1.434 40.123 38.460 0.381 0.000 1.220 251 Y HN 0.705 nan 8.280 nan 0.000 0.455 252 c N 1.718 120.373 118.600 0.092 0.000 2.376 252 c HA 0.844 5.474 4.570 0.099 0.000 0.335 252 c C -0.571 173.332 174.090 -0.312 0.000 1.229 252 c CA -1.175 54.880 56.329 -0.457 0.000 1.867 252 c CB 0.778 42.631 42.510 -1.095 0.000 2.319 252 c HN 0.940 nan 8.230 nan 0.000 0.515 253 K N 2.284 122.429 120.400 -0.426 0.000 2.443 253 K HA 0.471 4.851 4.320 0.099 0.000 0.252 253 K C -0.771 175.594 176.600 -0.392 0.000 0.933 253 K CA -0.106 55.812 56.287 -0.616 0.000 0.792 253 K CB 1.612 33.452 32.500 -1.099 0.000 1.185 253 K HN 0.948 nan 8.250 nan 0.000 0.425 254 Q N 1.268 120.911 119.800 -0.262 0.000 2.235 254 Q HA 0.304 4.703 4.340 0.099 0.000 0.250 254 Q C -0.385 175.616 176.000 0.000 0.000 0.909 254 Q CA -0.312 55.443 55.803 -0.081 0.000 0.910 254 Q CB 1.726 30.493 28.738 0.048 0.000 1.223 254 Q HN 0.465 nan 8.270 nan 0.000 0.432 255 S N 1.234 116.995 115.700 0.102 0.000 2.902 255 S HA 0.114 4.644 4.470 0.099 0.000 0.250 255 S C -0.161 174.600 174.600 0.269 0.000 1.046 255 S CA -0.525 57.783 58.200 0.181 0.000 1.069 255 S CB -0.270 62.831 63.200 -0.164 0.000 0.967 255 S HN 0.678 nan 8.310 nan 0.000 0.530 256 Y N 1.665 122.019 120.300 0.089 0.000 2.448 256 Y HA 0.431 5.044 4.550 0.104 0.000 0.289 256 Y C -0.381 175.423 175.900 -0.160 0.000 1.114 256 Y CA -0.440 57.584 58.100 -0.126 0.000 1.235 256 Y CB 0.138 38.579 38.460 -0.032 0.000 1.045 256 Y HN 0.404 nan 8.280 nan 0.000 0.554 257 Y N -0.330 119.977 120.300 0.011 0.000 2.487 257 Y HA 0.249 4.863 4.550 0.106 0.000 0.337 257 Y C 1.535 177.434 175.900 -0.003 0.000 1.076 257 Y CA -1.274 56.790 58.100 -0.061 0.000 1.115 257 Y CB 0.851 39.304 38.460 -0.010 0.000 1.235 257 Y HN -0.029 nan 8.280 nan 0.000 0.468 258 H N 1.075 120.207 119.070 0.103 0.000 2.304 258 H HA -0.216 4.399 4.556 0.098 0.000 0.287 258 H C 0.525 175.733 175.328 -0.200 0.000 1.112 258 H CA 2.556 58.563 56.048 -0.068 0.000 1.200 258 H CB -0.116 29.612 29.762 -0.058 0.000 1.349 258 H HN 0.451 nan 8.280 nan 0.000 0.477 259 M N 0.121 119.733 119.600 0.020 0.000 2.080 259 M HA 0.227 4.766 4.480 0.099 0.000 0.350 259 M C -0.932 175.381 176.300 0.022 0.000 1.173 259 M CA -0.617 54.633 55.300 -0.083 0.000 1.052 259 M CB 0.693 33.270 32.600 -0.039 0.000 1.577 259 M HN -0.125 nan 8.290 nan 0.000 0.455 260 Y N 1.610 121.927 120.300 0.028 0.000 2.457 260 Y HA 0.338 4.948 4.550 0.099 0.000 0.341 260 Y C 0.702 176.587 175.900 -0.025 0.000 1.240 260 Y CA -0.203 57.887 58.100 -0.017 0.000 1.437 260 Y CB 0.355 38.772 38.460 -0.072 0.000 1.328 260 Y HN 0.628 nan 8.280 nan 0.000 0.588 261 T N 3.443 118.053 114.554 0.094 0.000 2.886 261 T HA 0.522 4.932 4.350 0.099 0.000 0.292 261 T C -0.916 173.720 174.700 -0.107 0.000 1.012 261 T CA -0.646 61.485 62.100 0.051 0.000 0.982 261 T CB 0.876 69.788 68.868 0.074 0.000 1.018 261 T HN 0.223 nan 8.240 nan 0.000 0.451 262 F N 0.846 120.799 119.950 0.004 0.000 2.457 262 F HA 0.699 5.288 4.527 0.103 0.000 0.330 262 F C 1.195 177.022 175.800 0.046 0.000 1.069 262 F CA -0.206 57.784 58.000 -0.017 0.000 1.009 262 F CB 1.196 40.139 39.000 -0.094 0.000 1.276 262 F HN 0.696 nan 8.300 nan 0.000 0.492 263 G N -0.271 108.727 108.800 0.330 0.000 2.488 263 G HA2 0.354 4.374 3.960 0.099 0.000 0.318 263 G HA3 0.354 4.374 3.960 0.099 0.000 0.318 263 G C 0.311 175.405 174.900 0.324 0.000 1.188 263 G CA -0.486 44.760 45.100 0.244 0.000 0.944 263 G HN 0.634 nan 8.290 nan 0.000 0.495 264 S N -0.594 115.234 115.700 0.215 0.000 2.419 264 S HA 0.204 4.734 4.470 0.099 0.000 0.235 264 S C 1.419 176.131 174.600 0.186 0.000 1.019 264 S CA 0.906 59.221 58.200 0.190 0.000 0.982 264 S CB -0.737 62.537 63.200 0.124 0.000 0.789 264 S HN 2.138 nan 8.310 nan 0.000 0.490 265 G N 0.074 108.938 108.800 0.108 0.000 2.705 265 G HA2 -0.032 3.987 3.960 0.099 0.000 0.686 265 G HA3 -0.032 3.987 3.960 0.099 0.000 0.686 265 G C -0.691 174.145 174.900 -0.107 0.000 1.285 265 G CA -0.576 44.371 45.100 -0.254 0.000 0.800 265 G HN 0.294 nan 8.290 nan 0.000 0.611 266 T N 1.609 116.109 114.554 -0.090 0.000 2.847 266 T HA 0.510 4.920 4.350 0.099 0.000 0.291 266 T C 0.275 175.010 174.700 0.058 0.000 0.998 266 T CA -0.545 61.578 62.100 0.038 0.000 0.967 266 T CB 1.547 70.488 68.868 0.123 0.000 0.954 266 T HN 0.766 nan 8.240 nan 0.000 0.441 267 K N 3.254 123.679 120.400 0.041 0.000 2.249 267 K HA 0.540 4.920 4.320 0.099 0.000 0.280 267 K C -0.953 175.708 176.600 0.102 0.000 1.033 267 K CA -0.675 55.650 56.287 0.064 0.000 0.946 267 K CB 0.482 33.005 32.500 0.040 0.000 1.005 267 K HN 0.367 nan 8.250 nan 0.000 0.469 268 L N 4.595 125.909 121.223 0.151 0.000 2.349 268 L HA 0.346 4.745 4.340 0.099 0.000 0.278 268 L C -1.379 175.556 176.870 0.109 0.000 0.996 268 L CA -0.018 54.905 54.840 0.138 0.000 0.825 268 L CB 1.512 43.700 42.059 0.215 0.000 1.243 268 L HN 0.779 nan 8.230 nan 0.000 0.412 269 E N 5.864 126.103 120.200 0.066 0.000 2.212 269 E HA 0.534 4.944 4.350 0.099 0.000 0.268 269 E C -1.202 175.420 176.600 0.037 0.000 0.902 269 E CA -0.981 55.451 56.400 0.052 0.000 0.779 269 E CB 2.425 32.149 29.700 0.039 0.000 1.172 269 E HN 0.324 nan 8.360 nan 0.000 0.409 270 I N 2.117 122.708 120.570 0.036 0.000 2.330 270 I HA 0.277 4.507 4.170 0.099 0.000 0.289 270 I C 0.482 176.609 176.117 0.016 0.000 1.001 270 I CA -0.886 60.427 61.300 0.022 0.000 1.193 270 I CB 0.545 38.560 38.000 0.026 0.000 1.345 270 I HN 0.475 nan 8.210 nan 0.000 0.461 271 K N 0.000 120.405 120.400 0.009 0.000 2.780 271 K HA 0.000 4.380 4.320 0.099 0.000 0.191 271 K CA 0.000 56.291 56.287 0.007 0.000 0.838 271 K CB 0.000 32.502 32.500 0.003 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543