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_B DATA FIRST_RESID 160 DATA SEQUENCE LVMSQSPSSL AVSAGEKVTM ScKSSQSLFN SRTRKNYLAW YQQKPGQSPK DATA SEQUENCE LLIYWASTRE SGVPDRFTGS GSGTDFTLTI SSVQAEDLAV YYcKQSYXXX DATA SEQUENCE XTFGSGTKLE 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 0.000 176.895 176.870 0.042 0.000 1.165 160 L CA 0.000 54.870 54.840 0.050 0.000 0.813 160 L CB 0.000 42.095 42.059 0.059 0.000 0.961 161 V N 5.302 125.245 119.914 0.049 0.000 2.495 161 V HA 0.584 4.711 4.120 0.011 0.000 0.298 161 V C -0.057 176.072 176.094 0.059 0.000 1.031 161 V CA -0.514 61.816 62.300 0.049 0.000 0.871 161 V CB 1.831 33.683 31.823 0.049 0.000 0.988 161 V HN 0.598 nan 8.190 nan 0.000 0.432 162 M N 3.604 123.239 119.600 0.058 0.000 2.268 162 M HA 0.529 5.015 4.480 0.011 0.000 0.344 162 M C -0.131 176.221 176.300 0.087 0.000 1.106 162 M CA -0.006 55.334 55.300 0.068 0.000 1.010 162 M CB 1.391 34.019 32.600 0.047 0.000 1.649 162 M HN 0.696 nan 8.290 nan 0.000 0.443 163 S N 3.708 119.469 115.700 0.101 0.000 2.594 163 S HA 0.612 5.089 4.470 0.011 0.000 0.296 163 S C -1.108 173.572 174.600 0.134 0.000 1.124 163 S CA -0.620 57.645 58.200 0.109 0.000 1.011 163 S CB 1.419 64.675 63.200 0.093 0.000 1.016 163 S HN 0.712 nan 8.310 nan 0.000 0.485 164 Q N 1.761 121.648 119.800 0.145 0.000 2.297 164 Q HA 0.780 5.127 4.340 0.011 0.000 0.268 164 Q C -1.024 175.064 176.000 0.147 0.000 1.045 164 Q CA -0.952 54.958 55.803 0.178 0.000 0.861 164 Q CB 2.112 30.976 28.738 0.209 0.000 1.344 164 Q HN 0.848 nan 8.270 nan 0.000 0.452 165 S N -0.231 115.562 115.700 0.155 0.000 2.558 165 S HA 0.558 5.035 4.470 0.011 0.000 0.277 165 S C -2.988 171.673 174.600 0.101 0.000 1.143 165 S CA -1.142 57.124 58.200 0.110 0.000 0.865 165 S CB 1.932 65.186 63.200 0.090 0.000 1.102 165 S HN 0.366 nan 8.310 nan 0.000 0.454 166 P HA 0.294 nan 4.420 nan 0.000 0.277 166 P C 0.923 178.262 177.300 0.065 0.000 1.271 166 P CA -0.414 62.722 63.100 0.059 0.000 0.795 166 P CB 0.844 32.569 31.700 0.041 0.000 1.101 167 S N -1.512 114.222 115.700 0.056 0.000 2.436 167 S HA 0.045 4.522 4.470 0.011 0.000 0.228 167 S C 0.986 175.611 174.600 0.042 0.000 1.014 167 S CA 0.394 58.625 58.200 0.053 0.000 0.950 167 S CB -0.343 62.886 63.200 0.050 0.000 0.784 167 S HN 0.490 nan 8.310 nan 0.000 0.504 168 S N -0.161 115.563 115.700 0.039 0.000 2.547 168 S HA 0.720 5.197 4.470 0.011 0.000 0.281 168 S C -1.530 173.089 174.600 0.031 0.000 1.118 168 S CA -0.796 57.424 58.200 0.034 0.000 0.947 168 S CB 1.388 64.605 63.200 0.028 0.000 1.053 168 S HN 0.422 nan 8.310 nan 0.000 0.482 169 L N 3.214 124.457 121.223 0.033 0.000 2.406 169 L HA 0.758 5.105 4.340 0.011 0.000 0.272 169 L C -0.609 176.274 176.870 0.022 0.000 0.980 169 L CA -0.548 54.306 54.840 0.022 0.000 0.831 169 L CB 1.702 43.770 42.059 0.016 0.000 1.253 169 L HN 0.779 nan 8.230 nan 0.000 0.406 170 A N 4.806 127.634 122.820 0.014 0.000 2.285 170 A HA 0.761 5.087 4.320 0.011 0.000 0.310 170 A C -0.753 176.834 177.584 0.005 0.000 1.266 170 A CA -0.478 51.567 52.037 0.013 0.000 0.832 170 A CB 1.194 20.201 19.000 0.012 0.000 1.163 170 A HN 0.503 nan 8.150 nan 0.000 0.499 171 V N 0.076 119.991 119.914 0.003 0.000 3.102 171 V HA 0.831 4.957 4.120 0.011 0.000 0.312 171 V C 0.023 176.114 176.094 -0.005 0.000 1.135 171 V CA -0.724 61.572 62.300 -0.006 0.000 1.022 171 V CB 1.524 33.336 31.823 -0.017 0.000 1.056 171 V HN 0.678 nan 8.190 nan 0.000 0.436 172 S N 1.360 117.054 115.700 -0.010 0.000 2.617 172 S HA 0.709 5.186 4.470 0.011 0.000 0.269 172 S C 0.486 175.078 174.600 -0.014 0.000 1.292 172 S CA 0.068 58.263 58.200 -0.010 0.000 1.010 172 S CB 1.263 64.456 63.200 -0.011 0.000 0.944 172 S HN 1.634 nan 8.310 nan 0.000 0.536 173 A N 0.854 123.667 122.820 -0.012 0.000 2.520 173 A HA 0.503 4.830 4.320 0.011 0.000 0.245 173 A C 1.486 179.055 177.584 -0.026 0.000 1.072 173 A CA 0.303 52.331 52.037 -0.016 0.000 0.761 173 A CB -1.125 17.869 19.000 -0.010 0.000 1.004 173 A HN 1.718 nan 8.150 nan 0.000 0.499 174 G N 1.693 110.471 108.800 -0.037 0.000 2.258 174 G HA2 -0.207 3.759 3.960 0.011 0.000 0.233 174 G HA3 -0.207 3.759 3.960 0.011 0.000 0.233 174 G C 0.226 175.093 174.900 -0.054 0.000 1.006 174 G CA 0.417 45.489 45.100 -0.046 0.000 0.620 174 G HN 0.852 nan 8.290 nan 0.000 0.511 175 E N 0.629 120.799 120.200 -0.049 0.000 2.410 175 E HA 0.431 4.788 4.350 0.011 0.000 0.255 175 E C 0.427 176.984 176.600 -0.072 0.000 1.194 175 E CA 0.083 56.452 56.400 -0.052 0.000 0.955 175 E CB 0.543 30.218 29.700 -0.041 0.000 0.988 175 E HN 0.358 nan 8.360 nan 0.000 0.461 176 K N 0.749 121.106 120.400 -0.072 0.000 2.118 176 K HA 0.438 4.764 4.320 0.011 0.000 0.254 176 K C -1.121 175.425 176.600 -0.089 0.000 0.961 176 K CA -0.659 55.574 56.287 -0.091 0.000 0.876 176 K CB 1.161 33.612 32.500 -0.081 0.000 1.077 176 K HN 0.321 nan 8.250 nan 0.000 0.440 177 V N -0.806 119.039 119.914 -0.114 0.000 3.049 177 V HA 0.709 4.836 4.120 0.011 0.000 0.309 177 V C -1.162 174.852 176.094 -0.133 0.000 1.148 177 V CA -0.655 61.579 62.300 -0.110 0.000 0.990 177 V CB 1.646 33.399 31.823 -0.117 0.000 1.039 177 V HN 0.930 nan 8.190 nan 0.000 0.430 178 T N 2.030 116.518 114.554 -0.109 0.000 2.921 178 T HA 0.781 5.138 4.350 0.011 0.000 0.297 178 T C -0.617 174.032 174.700 -0.085 0.000 1.013 178 T CA -0.670 61.361 62.100 -0.114 0.000 0.990 178 T CB 1.612 70.436 68.868 -0.074 0.000 1.023 178 T HN 1.391 nan 8.240 nan 0.000 0.447 179 M N 0.949 120.483 119.600 -0.110 0.000 2.395 179 M HA 0.740 5.227 4.480 0.011 0.000 0.307 179 M C -0.455 175.911 176.300 0.109 0.000 1.091 179 M CA -0.905 54.389 55.300 -0.010 0.000 0.919 179 M CB 2.262 34.851 32.600 -0.018 0.000 1.662 179 M HN 0.562 nan 8.290 nan 0.000 0.440 180 S N 1.440 117.255 115.700 0.192 0.000 2.578 180 S HA 0.697 5.174 4.470 0.011 0.000 0.283 180 S C -1.041 173.792 174.600 0.388 0.000 1.195 180 S CA -0.481 57.885 58.200 0.276 0.000 1.050 180 S CB 1.446 64.744 63.200 0.163 0.000 1.012 180 S HN 0.926 nan 8.310 nan 0.000 0.511 181 c N 5.092 123.952 118.600 0.433 0.000 2.446 181 c HA 0.719 5.296 4.570 0.011 0.000 0.329 181 c C -1.151 173.137 174.090 0.329 0.000 1.166 181 c CA -0.584 55.943 56.329 0.329 0.000 1.341 181 c CB -0.057 42.547 42.510 0.157 0.000 1.970 181 c HN 1.012 nan 8.230 nan 0.000 0.452 182 K N 3.246 123.783 120.400 0.228 0.000 2.375 182 K HA 0.680 5.007 4.320 0.011 0.000 0.249 182 K C -0.968 175.738 176.600 0.177 0.000 0.942 182 K CA -0.250 56.158 56.287 0.202 0.000 0.806 182 K CB 2.167 34.740 32.500 0.121 0.000 1.227 182 K HN 0.606 nan 8.250 nan 0.000 0.430 183 S N 0.206 116.020 115.700 0.191 0.000 2.500 183 S HA 0.161 4.637 4.470 0.011 0.000 0.301 183 S C 0.821 175.483 174.600 0.103 0.000 1.092 183 S CA -0.674 57.614 58.200 0.146 0.000 1.030 183 S CB 1.233 64.541 63.200 0.180 0.000 1.031 183 S HN 0.655 nan 8.310 nan 0.000 0.483 184 S N 3.227 118.975 115.700 0.080 0.000 2.474 184 S HA 0.084 4.560 4.470 0.011 0.000 0.235 184 S C 0.408 175.046 174.600 0.063 0.000 0.997 184 S CA 0.433 58.671 58.200 0.063 0.000 0.949 184 S CB -0.192 63.041 63.200 0.055 0.000 0.766 184 S HN 0.682 nan 8.310 nan 0.000 0.517 185 Q N 1.226 121.072 119.800 0.077 0.000 2.377 185 Q HA 0.501 4.848 4.340 0.011 0.000 0.271 185 Q C -0.694 175.346 176.000 0.067 0.000 1.077 185 Q CA -0.419 55.429 55.803 0.076 0.000 0.820 185 Q CB 1.910 30.708 28.738 0.101 0.000 1.347 185 Q HN 0.270 nan 8.270 nan 0.000 0.444 186 S N 1.426 117.150 115.700 0.039 0.000 2.560 186 S HA 0.138 4.615 4.470 0.011 0.000 0.284 186 S C 0.802 175.325 174.600 -0.128 0.000 1.327 186 S CA -0.144 58.069 58.200 0.023 0.000 1.055 186 S CB 0.180 63.404 63.200 0.040 0.000 0.868 186 S HN 0.570 nan 8.310 nan 0.000 0.506 187 L N 4.042 125.250 121.223 -0.024 0.000 2.640 187 L HA 0.323 4.670 4.340 0.011 0.000 0.230 187 L C 0.273 176.982 176.870 -0.268 0.000 1.123 187 L CA -0.218 54.485 54.840 -0.227 0.000 0.900 187 L CB -0.176 41.904 42.059 0.035 0.000 1.146 187 L HN 0.620 nan 8.230 nan 0.000 0.484 188 F N 2.365 122.160 119.950 -0.258 0.000 2.471 188 F HA 0.159 4.691 4.527 0.009 0.000 0.365 188 F C 0.736 176.463 175.800 -0.121 0.000 1.095 188 F CA -0.569 57.347 58.000 -0.141 0.000 1.174 188 F CB 0.261 39.222 39.000 -0.066 0.000 1.105 188 F HN -0.052 nan 8.300 nan 0.000 0.535 189 N N 4.102 122.386 118.700 -0.694 0.000 2.500 189 N HA -0.011 4.735 4.740 0.011 0.000 0.236 189 N C 0.666 175.678 175.510 -0.830 0.000 1.022 189 N CA 0.310 53.169 53.050 -0.318 0.000 0.935 189 N CB 1.021 39.681 38.487 0.287 0.000 1.147 189 N HN 0.737 nan 8.380 nan 0.000 0.512 190 S N 2.908 118.223 115.700 -0.642 0.000 2.595 190 S HA -0.044 4.432 4.470 0.011 0.000 0.235 190 S C 1.568 176.078 174.600 -0.150 0.000 0.974 190 S CA 0.371 58.355 58.200 -0.361 0.000 0.942 190 S CB 0.098 63.318 63.200 0.033 0.000 0.766 190 S HN 0.602 nan 8.310 nan 0.000 0.536 191 R N 1.045 121.467 120.500 -0.130 0.000 2.105 191 R HA 0.017 4.364 4.340 0.011 0.000 0.214 191 R C 2.013 178.278 176.300 -0.059 0.000 1.091 191 R CA 1.569 57.639 56.100 -0.050 0.000 1.007 191 R CB -0.245 30.049 30.300 -0.010 0.000 0.912 191 R HN 0.652 nan 8.270 nan 0.000 0.450 192 T N -2.095 112.407 114.554 -0.086 0.000 3.040 192 T HA 0.197 4.553 4.350 0.011 0.000 0.250 192 T C 0.370 174.953 174.700 -0.196 0.000 1.058 192 T CA -0.405 61.637 62.100 -0.097 0.000 0.988 192 T CB 0.406 69.265 68.868 -0.014 0.000 0.993 192 T HN 0.103 nan 8.240 nan 0.000 0.519 193 R N 0.857 121.196 120.500 -0.269 0.000 3.651 193 R HA -0.082 4.265 4.340 0.011 0.000 0.292 193 R C -0.822 175.388 176.300 -0.149 0.000 1.161 193 R CA 0.651 56.653 56.100 -0.163 0.000 0.787 193 R CB -2.059 28.246 30.300 0.009 0.000 1.249 193 R HN 0.484 nan 8.270 nan 0.000 0.476 194 K N 0.781 120.933 120.400 -0.414 0.000 2.375 194 K HA 0.370 4.697 4.320 0.011 0.000 0.249 194 K C 0.024 176.349 176.600 -0.458 0.000 0.942 194 K CA -0.935 55.046 56.287 -0.510 0.000 0.806 194 K CB 1.654 33.551 32.500 -1.005 0.000 1.227 194 K HN -0.086 nan 8.250 nan 0.000 0.430 195 N N 2.009 120.608 118.700 -0.168 0.000 2.414 195 N HA 0.159 4.906 4.740 0.011 0.000 0.256 195 N C -0.831 174.611 175.510 -0.113 0.000 1.029 195 N CA -0.132 52.929 53.050 0.018 0.000 0.948 195 N CB 0.447 39.119 38.487 0.309 0.000 1.102 195 N HN 0.366 nan 8.380 nan 0.000 0.496 196 Y N 2.918 123.299 120.300 0.135 0.000 2.636 196 Y HA 0.216 4.772 4.550 0.010 0.000 0.334 196 Y C 0.329 176.211 175.900 -0.030 0.000 1.286 196 Y CA -0.251 57.950 58.100 0.168 0.000 1.688 196 Y CB 0.322 38.920 38.460 0.230 0.000 1.662 196 Y HN 0.224 nan 8.280 nan 0.000 0.465 197 L N 2.156 123.344 121.223 -0.057 0.000 2.436 197 L HA 0.888 5.235 4.340 0.011 0.000 0.268 197 L C -1.186 175.554 176.870 -0.217 0.000 0.974 197 L CA -0.512 54.112 54.840 -0.361 0.000 0.826 197 L CB 1.657 43.088 42.059 -1.048 0.000 1.291 197 L HN 0.376 nan 8.230 nan 0.000 0.406 198 A N 3.982 126.668 122.820 -0.223 0.000 2.423 198 A HA 0.822 5.149 4.320 0.011 0.000 0.304 198 A C -2.226 175.246 177.584 -0.187 0.000 1.104 198 A CA -0.524 51.457 52.037 -0.094 0.000 0.757 198 A CB 1.242 20.280 19.000 0.064 0.000 1.313 198 A HN 0.736 nan 8.150 nan 0.000 0.423 199 W N 0.104 121.439 121.300 0.057 0.000 2.656 199 W HA 0.660 5.327 4.660 0.013 0.000 0.327 199 W C -1.231 175.294 176.519 0.010 0.000 1.041 199 W CA 0.021 57.453 57.345 0.145 0.000 1.229 199 W CB 1.528 31.052 29.460 0.106 0.000 1.397 199 W HN 0.606 nan 8.180 nan 0.000 0.479 200 Y N 1.132 121.682 120.300 0.416 0.000 2.509 200 Y HA 0.378 4.934 4.550 0.011 0.000 0.341 200 Y C -0.019 175.996 175.900 0.191 0.000 1.038 200 Y CA -1.395 56.859 58.100 0.258 0.000 1.089 200 Y CB 2.042 40.637 38.460 0.225 0.000 1.241 200 Y HN 0.262 nan 8.280 nan 0.000 0.468 201 Q N 2.295 122.194 119.800 0.165 0.000 2.333 201 Q HA 0.344 4.691 4.340 0.011 0.000 0.265 201 Q C -1.504 174.457 176.000 -0.066 0.000 0.989 201 Q CA -0.922 54.816 55.803 -0.107 0.000 0.842 201 Q CB 1.448 30.100 28.738 -0.143 0.000 1.262 201 Q HN 0.725 nan 8.270 nan 0.000 0.451 202 Q N 3.530 123.244 119.800 -0.144 0.000 2.363 202 Q HA 0.308 4.655 4.340 0.011 0.000 0.265 202 Q C -1.466 174.475 176.000 -0.098 0.000 1.032 202 Q CA -0.323 55.455 55.803 -0.042 0.000 0.746 202 Q CB 1.090 29.901 28.738 0.122 0.000 1.237 202 Q HN 0.387 nan 8.270 nan 0.000 0.475 203 K N 3.801 124.159 120.400 -0.071 0.000 2.087 203 K HA 0.451 4.778 4.320 0.011 0.000 0.255 203 K C -2.382 174.200 176.600 -0.030 0.000 0.988 203 K CA -2.039 54.215 56.287 -0.056 0.000 0.915 203 K CB 0.726 33.205 32.500 -0.035 0.000 1.043 203 K HN 0.421 nan 8.250 nan 0.000 0.457 204 P HA -0.072 nan 4.420 nan 0.000 0.261 204 P C 0.435 177.728 177.300 -0.012 0.000 1.183 204 P CA 0.935 64.028 63.100 -0.012 0.000 0.761 204 P CB 0.335 32.030 31.700 -0.007 0.000 0.785 205 G N 1.785 110.577 108.800 -0.013 0.000 2.196 205 G HA2 -0.287 3.680 3.960 0.011 0.000 0.268 205 G HA3 -0.287 3.680 3.960 0.011 0.000 0.268 205 G C 0.254 175.144 174.900 -0.016 0.000 0.975 205 G CA 0.117 45.208 45.100 -0.014 0.000 0.648 205 G HN 0.573 nan 8.290 nan 0.000 0.538 206 Q N -0.499 119.290 119.800 -0.018 0.000 2.293 206 Q HA 0.695 5.041 4.340 0.011 0.000 0.216 206 Q C 0.001 175.988 176.000 -0.022 0.000 1.003 206 Q CA -0.494 55.299 55.803 -0.017 0.000 0.995 206 Q CB 1.229 29.959 28.738 -0.013 0.000 1.172 206 Q HN 0.236 nan 8.270 nan 0.000 0.518 207 S N 0.808 116.498 115.700 -0.016 0.000 2.690 207 S HA 0.468 4.945 4.470 0.011 0.000 0.291 207 S C -2.389 172.213 174.600 0.003 0.000 1.138 207 S CA -1.124 57.066 58.200 -0.016 0.000 1.013 207 S CB 1.004 64.200 63.200 -0.008 0.000 1.053 207 S HN 0.311 nan 8.310 nan 0.000 0.539 208 P HA 0.202 nan 4.420 nan 0.000 0.271 208 P C -0.975 176.418 177.300 0.154 0.000 1.216 208 P CA -0.177 62.985 63.100 0.102 0.000 0.776 208 P CB 0.332 32.082 31.700 0.084 0.000 0.881 209 K N 3.645 124.129 120.400 0.140 0.000 2.449 209 K HA 0.295 4.622 4.320 0.011 0.000 0.257 209 K C -0.787 175.808 176.600 -0.009 0.000 0.989 209 K CA -0.941 55.377 56.287 0.051 0.000 0.916 209 K CB 0.415 32.909 32.500 -0.009 0.000 1.136 209 K HN 0.265 nan 8.250 nan 0.000 0.439 210 L N 6.155 127.315 121.223 -0.104 0.000 2.562 210 L HA 0.054 4.401 4.340 0.011 0.000 0.271 210 L C -0.003 176.748 176.870 -0.199 0.000 1.167 210 L CA 0.713 55.326 54.840 -0.378 0.000 0.917 210 L CB 0.219 42.062 42.059 -0.361 0.000 1.187 210 L HN 0.863 nan 8.230 nan 0.000 0.482 211 L N 5.694 126.815 121.223 -0.171 0.000 2.425 211 L HA 0.350 4.697 4.340 0.011 0.000 0.215 211 L C 0.270 177.146 176.870 0.011 0.000 1.065 211 L CA 0.249 55.025 54.840 -0.107 0.000 0.842 211 L CB 0.078 42.022 42.059 -0.192 0.000 1.033 211 L HN 0.515 nan 8.230 nan 0.000 0.474 212 I N -1.145 119.468 120.570 0.072 0.000 2.775 212 I HA 0.260 4.436 4.170 0.011 0.000 0.295 212 I C -1.519 174.707 176.117 0.181 0.000 1.287 212 I CA -0.904 60.493 61.300 0.163 0.000 1.029 212 I CB 2.543 40.705 38.000 0.270 0.000 1.282 212 I HN -0.121 nan 8.210 nan 0.000 0.426 213 Y N 1.969 122.251 120.300 -0.030 0.000 2.581 213 Y HA 0.624 5.180 4.550 0.011 0.000 0.345 213 Y C -0.819 175.125 175.900 0.072 0.000 1.036 213 Y CA -1.846 56.193 58.100 -0.101 0.000 1.042 213 Y CB 0.754 39.013 38.460 -0.335 0.000 1.289 213 Y HN 0.630 nan 8.280 nan 0.000 0.471 214 W N 1.426 122.738 121.300 0.020 0.000 4.435 214 W HA -0.224 4.442 4.660 0.010 0.000 0.351 214 W C 1.174 177.651 176.519 -0.071 0.000 1.319 214 W CA 2.413 59.696 57.345 -0.105 0.000 0.791 214 W CB -1.918 27.430 29.460 -0.186 0.000 2.419 214 W HN 1.707 nan 8.180 nan 0.000 1.406 215 A N -2.187 120.737 122.820 0.173 0.000 2.617 215 A HA -0.398 3.929 4.320 0.011 0.000 0.236 215 A C 1.577 179.323 177.584 0.271 0.000 0.551 215 A CA 3.823 56.001 52.037 0.235 0.000 1.144 215 A CB -1.957 17.241 19.000 0.329 0.000 1.384 215 A HN 1.499 nan 8.150 nan 0.000 0.694 216 S N -2.386 113.413 115.700 0.165 0.000 2.960 216 S HA 0.459 4.936 4.470 0.011 0.000 0.256 216 S C 0.138 174.751 174.600 0.021 0.000 1.017 216 S CA 0.783 59.049 58.200 0.111 0.000 1.144 216 S CB 0.255 63.514 63.200 0.099 0.000 1.109 216 S HN 0.868 nan 8.310 nan 0.000 0.638 217 T N 3.225 117.722 114.554 -0.095 0.000 2.733 217 T HA 0.398 4.755 4.350 0.011 0.000 0.294 217 T C -0.281 174.263 174.700 -0.260 0.000 0.956 217 T CA -0.397 61.550 62.100 -0.256 0.000 0.987 217 T CB 1.074 69.615 68.868 -0.544 0.000 0.920 217 T HN 0.303 nan 8.240 nan 0.000 0.470 218 R N 2.864 123.328 120.500 -0.061 0.000 2.340 218 R HA 0.146 4.493 4.340 0.011 0.000 0.300 218 R C 0.310 176.675 176.300 0.110 0.000 1.069 218 R CA -0.475 55.648 56.100 0.038 0.000 0.984 218 R CB 0.517 30.855 30.300 0.062 0.000 1.003 218 R HN 0.558 nan 8.270 nan 0.000 0.459 219 E N 1.436 121.731 120.200 0.160 0.000 2.404 219 E HA 0.017 4.374 4.350 0.011 0.000 0.261 219 E C -0.421 176.234 176.600 0.092 0.000 1.074 219 E CA 0.194 56.695 56.400 0.167 0.000 0.917 219 E CB 1.002 30.743 29.700 0.069 0.000 0.965 219 E HN 0.592 nan 8.360 nan 0.000 0.433 220 S N 0.686 116.429 115.700 0.072 0.000 2.544 220 S HA 0.239 4.716 4.470 0.011 0.000 0.290 220 S C 1.115 175.739 174.600 0.039 0.000 1.276 220 S CA 0.521 58.752 58.200 0.051 0.000 1.075 220 S CB 0.496 63.717 63.200 0.035 0.000 0.849 220 S HN 0.768 nan 8.310 nan 0.000 0.494 221 G N 1.996 110.823 108.800 0.045 0.000 2.345 221 G HA2 -0.278 3.689 3.960 0.011 0.000 0.218 221 G HA3 -0.278 3.689 3.960 0.011 0.000 0.218 221 G C 0.156 175.093 174.900 0.062 0.000 1.058 221 G CA -0.240 44.886 45.100 0.044 0.000 0.632 221 G HN 0.821 nan 8.290 nan 0.000 0.508 222 V N 5.145 125.097 119.914 0.065 0.000 2.539 222 V HA 0.267 4.394 4.120 0.011 0.000 0.300 222 V C -0.458 175.729 176.094 0.156 0.000 1.019 222 V CA -0.123 62.235 62.300 0.097 0.000 1.160 222 V CB 0.317 32.179 31.823 0.065 0.000 0.901 222 V HN 0.500 nan 8.190 nan 0.000 0.481 223 P HA 0.018 nan 4.420 nan 0.000 0.270 223 P C 0.151 177.547 177.300 0.160 0.000 1.227 223 P CA -0.129 63.074 63.100 0.172 0.000 0.788 223 P CB 0.565 32.366 31.700 0.169 0.000 0.926 224 D N 0.447 120.883 120.400 0.061 0.000 2.325 224 D HA -0.029 4.618 4.640 0.011 0.000 0.234 224 D C 0.998 177.266 176.300 -0.054 0.000 1.122 224 D CA 0.113 54.127 54.000 0.024 0.000 0.850 224 D CB -0.182 40.623 40.800 0.008 0.000 0.921 224 D HN 0.315 nan 8.370 nan 0.000 0.513 225 R N -0.539 119.869 120.500 -0.153 0.000 2.210 225 R HA 0.126 4.473 4.340 0.011 0.000 0.203 225 R C 0.002 176.023 176.300 -0.466 0.000 1.010 225 R CA 0.219 56.100 56.100 -0.364 0.000 1.008 225 R CB 0.143 30.090 30.300 -0.588 0.000 0.923 225 R HN 0.101 nan 8.270 nan 0.000 0.469 226 F N 0.668 120.582 119.950 -0.061 0.000 2.408 226 F HA 0.302 4.836 4.527 0.011 0.000 0.344 226 F C 0.299 176.046 175.800 -0.087 0.000 1.112 226 F CA -0.173 57.771 58.000 -0.094 0.000 1.096 226 F CB 1.861 40.826 39.000 -0.059 0.000 1.129 226 F HN -0.302 nan 8.300 nan 0.000 0.486 227 T N 1.718 116.297 114.554 0.042 0.000 2.952 227 T HA 0.620 4.977 4.350 0.011 0.000 0.305 227 T C -0.264 174.404 174.700 -0.053 0.000 1.064 227 T CA -0.987 61.113 62.100 0.001 0.000 1.008 227 T CB 1.754 70.608 68.868 -0.024 0.000 1.078 227 T HN 0.824 nan 8.240 nan 0.000 0.459 228 G N 1.448 110.257 108.800 0.016 0.000 2.415 228 G HA2 0.680 4.647 3.960 0.011 0.000 0.327 228 G HA3 0.680 4.647 3.960 0.011 0.000 0.327 228 G C -0.455 174.538 174.900 0.155 0.000 1.182 228 G CA -0.564 44.588 45.100 0.087 0.000 0.924 228 G HN 0.907 nan 8.290 nan 0.000 0.470 229 S N 0.174 116.002 115.700 0.215 0.000 2.705 229 S HA 0.960 5.437 4.470 0.011 0.000 0.280 229 S C 0.043 174.799 174.600 0.260 0.000 1.174 229 S CA -0.103 58.207 58.200 0.183 0.000 0.823 229 S CB 1.604 64.853 63.200 0.082 0.000 1.162 229 S HN 2.553 nan 8.310 nan 0.000 0.487 230 G N -0.331 108.543 108.800 0.124 0.000 2.612 230 G HA2 0.398 4.364 3.960 0.011 0.000 0.686 230 G HA3 0.398 4.364 3.960 0.011 0.000 0.686 230 G C -0.520 174.338 174.900 -0.070 0.000 1.274 230 G CA -0.118 44.966 45.100 -0.027 0.000 0.849 230 G HN 1.886 nan 8.290 nan 0.000 0.595 231 S N -1.028 114.438 115.700 -0.390 0.000 2.567 231 S HA 0.853 5.330 4.470 0.011 0.000 0.270 231 S C 1.151 175.494 174.600 -0.428 0.000 1.152 231 S CA 1.284 59.334 58.200 -0.250 0.000 0.835 231 S CB 1.013 64.109 63.200 -0.173 0.000 1.115 231 S HN 3.014 nan 8.310 nan 0.000 0.459 232 G N 2.216 110.942 108.800 -0.123 0.000 3.274 232 G HA2 -0.344 3.623 3.960 0.011 0.000 0.313 232 G HA3 -0.344 3.623 3.960 0.011 0.000 0.313 232 G C 0.861 175.736 174.900 -0.042 0.000 1.295 232 G CA 1.595 46.657 45.100 -0.064 0.000 1.004 232 G HN 2.041 nan 8.290 nan 0.000 0.614 233 T N -2.134 112.291 114.554 -0.216 0.000 3.091 233 T HA 0.499 4.856 4.350 0.011 0.000 0.277 233 T C -0.060 174.502 174.700 -0.230 0.000 0.996 233 T CA 1.150 63.201 62.100 -0.082 0.000 0.897 233 T CB 0.809 69.672 68.868 -0.008 0.000 1.109 233 T HN 0.687 nan 8.240 nan 0.000 0.534 234 D N 0.357 120.368 120.400 -0.648 0.000 2.620 234 D HA 0.572 5.219 4.640 0.011 0.000 0.252 234 D C -1.298 174.563 176.300 -0.732 0.000 1.207 234 D CA -0.591 53.143 54.000 -0.444 0.000 0.884 234 D CB 0.937 41.601 40.800 -0.227 0.000 1.262 234 D HN 0.155 nan 8.370 nan 0.000 0.552 235 F N 1.064 121.105 119.950 0.151 0.000 2.593 235 F HA 0.688 5.221 4.527 0.009 0.000 0.320 235 F C 0.360 176.389 175.800 0.380 0.000 1.060 235 F CA -0.708 57.446 58.000 0.257 0.000 0.940 235 F CB 2.566 41.725 39.000 0.265 0.000 1.268 235 F HN 0.026 nan 8.300 nan 0.000 0.475 236 T N 2.274 117.164 114.554 0.561 0.000 2.933 236 T HA 0.578 4.935 4.350 0.011 0.000 0.305 236 T C -1.884 172.791 174.700 -0.042 0.000 1.092 236 T CA -0.493 61.770 62.100 0.271 0.000 1.008 236 T CB 2.032 70.957 68.868 0.095 0.000 1.102 236 T HN 0.475 nan 8.240 nan 0.000 0.469 237 L N 2.627 123.514 121.223 -0.560 0.000 2.349 237 L HA 0.713 5.059 4.340 0.011 0.000 0.278 237 L C -0.626 175.965 176.870 -0.465 0.000 0.996 237 L CA 0.087 54.371 54.840 -0.927 0.000 0.825 237 L CB 1.687 42.617 42.059 -1.881 0.000 1.243 237 L HN 0.674 nan 8.230 nan 0.000 0.412 238 T N 6.352 120.730 114.554 -0.293 0.000 2.797 238 T HA 0.622 4.979 4.350 0.011 0.000 0.279 238 T C -0.230 174.344 174.700 -0.211 0.000 0.991 238 T CA -0.114 61.860 62.100 -0.209 0.000 0.979 238 T CB 1.008 69.791 68.868 -0.140 0.000 0.943 238 T HN 0.424 nan 8.240 nan 0.000 0.444 239 I N 2.682 123.102 120.570 -0.249 0.000 2.420 239 I HA 0.265 4.442 4.170 0.011 0.000 0.282 239 I C 0.305 176.248 176.117 -0.290 0.000 1.019 239 I CA -0.597 60.487 61.300 -0.359 0.000 1.130 239 I CB 1.435 39.208 38.000 -0.379 0.000 1.262 239 I HN 0.524 nan 8.210 nan 0.000 0.454 240 S N 3.301 118.831 115.700 -0.284 0.000 2.580 240 S HA 0.167 4.644 4.470 0.011 0.000 0.274 240 S C 0.389 174.866 174.600 -0.205 0.000 1.329 240 S CA -0.404 57.677 58.200 -0.199 0.000 1.036 240 S CB 0.962 64.065 63.200 -0.162 0.000 0.919 240 S HN 0.717 nan 8.310 nan 0.000 0.515 241 S N 0.890 116.504 115.700 -0.143 0.000 3.509 241 S HA -0.117 4.360 4.470 0.011 0.000 0.314 241 S C 0.071 174.587 174.600 -0.139 0.000 0.844 241 S CA -0.222 57.907 58.200 -0.118 0.000 1.361 241 S CB -1.162 61.978 63.200 -0.099 0.000 1.359 241 S HN 0.569 nan 8.310 nan 0.000 0.501 242 V N 4.713 124.557 119.914 -0.118 0.000 2.540 242 V HA 0.042 4.169 4.120 0.011 0.000 0.297 242 V C 0.885 176.945 176.094 -0.057 0.000 1.024 242 V CA 0.288 62.529 62.300 -0.099 0.000 1.105 242 V CB 0.743 32.529 31.823 -0.063 0.000 0.938 242 V HN 0.624 nan 8.190 nan 0.000 0.482 243 Q N 3.042 122.818 119.800 -0.041 0.000 2.180 243 Q HA 0.539 4.886 4.340 0.011 0.000 0.241 243 Q C 1.227 177.243 176.000 0.028 0.000 0.970 243 Q CA -0.016 55.782 55.803 -0.007 0.000 0.919 243 Q CB 1.556 30.293 28.738 -0.001 0.000 1.222 243 Q HN 0.712 nan 8.270 nan 0.000 0.482 244 A N 1.011 123.848 122.820 0.028 0.000 1.902 244 A HA -0.234 4.092 4.320 0.011 0.000 0.217 244 A C 1.625 179.243 177.584 0.056 0.000 1.181 244 A CA 2.043 54.102 52.037 0.036 0.000 0.623 244 A CB -0.551 18.464 19.000 0.026 0.000 0.818 244 A HN 0.849 nan 8.150 nan 0.000 0.443 245 E N -0.226 120.013 120.200 0.064 0.000 2.463 245 E HA -0.193 4.164 4.350 0.011 0.000 0.201 245 E C 0.304 176.979 176.600 0.124 0.000 1.045 245 E CA 1.197 57.645 56.400 0.080 0.000 0.872 245 E CB -0.304 29.444 29.700 0.080 0.000 0.797 245 E HN 0.477 nan 8.360 nan 0.000 0.538 246 D N 0.779 121.273 120.400 0.157 0.000 2.355 246 D HA -0.006 4.641 4.640 0.011 0.000 0.218 246 D C 0.486 176.930 176.300 0.241 0.000 1.004 246 D CA 0.086 54.246 54.000 0.267 0.000 0.880 246 D CB -0.113 40.846 40.800 0.264 0.000 0.911 246 D HN 0.234 nan 8.370 nan 0.000 0.528 247 L N 0.927 122.231 121.223 0.135 0.000 2.584 247 L HA 0.291 4.638 4.340 0.011 0.000 0.272 247 L C -0.091 176.808 176.870 0.048 0.000 1.195 247 L CA 0.182 55.081 54.840 0.098 0.000 0.920 247 L CB -0.366 41.726 42.059 0.056 0.000 1.173 247 L HN 0.073 nan 8.230 nan 0.000 0.489 248 A N 3.470 126.300 122.820 0.018 0.000 2.402 248 A HA 0.572 4.899 4.320 0.011 0.000 0.295 248 A C -1.508 175.935 177.584 -0.236 0.000 1.001 248 A CA -0.296 51.648 52.037 -0.154 0.000 0.592 248 A CB 0.055 18.869 19.000 -0.310 0.000 1.404 248 A HN 0.541 nan 8.150 nan 0.000 0.493 249 V N 0.306 120.018 119.914 -0.337 0.000 2.532 249 V HA 0.601 4.728 4.120 0.011 0.000 0.295 249 V C -1.191 174.543 176.094 -0.600 0.000 1.041 249 V CA -0.230 61.857 62.300 -0.354 0.000 0.926 249 V CB 1.232 32.858 31.823 -0.328 0.000 0.992 249 V HN 0.692 nan 8.190 nan 0.000 0.457 250 Y N 3.317 123.455 120.300 -0.270 0.000 2.328 250 Y HA 0.659 5.215 4.550 0.011 0.000 0.336 250 Y C -0.506 175.333 175.900 -0.101 0.000 0.960 250 Y CA -0.585 57.476 58.100 -0.066 0.000 1.134 250 Y CB 1.410 39.921 38.460 0.085 0.000 1.166 250 Y HN 0.521 nan 8.280 nan 0.000 0.464 251 Y N 1.517 122.060 120.300 0.406 0.000 2.549 251 Y HA 0.652 5.209 4.550 0.010 0.000 0.339 251 Y C 0.131 176.244 175.900 0.355 0.000 1.053 251 Y CA -1.439 56.856 58.100 0.325 0.000 1.105 251 Y CB 1.501 40.032 38.460 0.119 0.000 1.258 251 Y HN 0.695 nan 8.280 nan 0.000 0.478 252 c N 0.731 119.494 118.600 0.272 0.000 2.561 252 c HA 0.899 5.476 4.570 0.011 0.000 0.319 252 c C -0.822 173.285 174.090 0.030 0.000 1.198 252 c CA -1.212 54.994 56.329 -0.206 0.000 1.665 252 c CB 1.166 43.154 42.510 -0.870 0.000 2.258 252 c HN 0.942 nan 8.230 nan 0.000 0.493 253 K N 1.704 122.051 120.400 -0.090 0.000 2.464 253 K HA 0.551 4.878 4.320 0.011 0.000 0.253 253 K C -1.224 175.239 176.600 -0.228 0.000 0.933 253 K CA -0.130 56.010 56.287 -0.246 0.000 0.801 253 K CB 1.858 34.079 32.500 -0.464 0.000 1.271 253 K HN 0.937 nan 8.250 nan 0.000 0.430 254 Q N 1.107 120.770 119.800 -0.228 0.000 2.290 254 Q HA 0.299 4.646 4.340 0.011 0.000 0.259 254 Q C -0.641 175.318 176.000 -0.068 0.000 0.941 254 Q CA -0.481 55.257 55.803 -0.109 0.000 0.912 254 Q CB 1.788 30.491 28.738 -0.058 0.000 1.244 254 Q HN 0.452 nan 8.270 nan 0.000 0.441 255 S N 2.149 117.873 115.700 0.040 0.000 2.526 255 S HA 0.288 4.765 4.470 0.011 0.000 0.245 255 S C -0.698 173.893 174.600 -0.016 0.000 1.103 255 S CA -0.595 57.601 58.200 -0.007 0.000 1.095 255 S CB -0.393 62.819 63.200 0.020 0.000 0.826 255 S HN 0.662 nan 8.310 nan 0.000 0.468 262 F N 1.103 121.005 119.950 -0.081 0.000 2.497 262 F HA 0.777 5.311 4.527 0.011 0.000 0.331 262 F C 1.314 177.117 175.800 0.005 0.000 1.060 262 F CA -0.441 57.517 58.000 -0.071 0.000 0.989 262 F CB 1.121 40.023 39.000 -0.164 0.000 1.245 262 F HN 0.730 nan 8.300 nan 0.000 0.486 263 G N -0.411 108.567 108.800 0.297 0.000 2.580 263 G HA2 0.343 4.310 3.960 0.011 0.000 0.278 263 G HA3 0.343 4.310 3.960 0.011 0.000 0.278 263 G C 0.577 175.661 174.900 0.306 0.000 1.212 263 G CA -0.126 45.112 45.100 0.230 0.000 0.939 263 G HN 0.718 nan 8.290 nan 0.000 0.513 264 S N -1.047 114.793 115.700 0.233 0.000 2.474 264 S HA 0.319 4.796 4.470 0.011 0.000 0.235 264 S C 1.363 176.134 174.600 0.285 0.000 0.997 264 S CA 0.685 59.023 58.200 0.231 0.000 0.949 264 S CB -0.698 62.590 63.200 0.147 0.000 0.766 264 S HN 2.387 nan 8.310 nan 0.000 0.517 265 G N -0.508 108.431 108.800 0.232 0.000 2.699 265 G HA2 0.035 4.001 3.960 0.011 0.000 0.686 265 G HA3 0.035 4.001 3.960 0.011 0.000 0.686 265 G C -0.682 174.188 174.900 -0.050 0.000 1.301 265 G CA -0.534 44.502 45.100 -0.105 0.000 0.816 265 G HN 0.500 nan 8.290 nan 0.000 0.595 266 T N 0.912 115.419 114.554 -0.078 0.000 2.847 266 T HA 0.512 4.869 4.350 0.011 0.000 0.291 266 T C 0.137 174.859 174.700 0.037 0.000 0.998 266 T CA -0.519 61.604 62.100 0.039 0.000 0.967 266 T CB 1.528 70.471 68.868 0.125 0.000 0.954 266 T HN 0.762 nan 8.240 nan 0.000 0.441 267 K N 3.629 124.042 120.400 0.022 0.000 2.310 267 K HA 0.441 4.768 4.320 0.011 0.000 0.290 267 K C -0.703 175.945 176.600 0.080 0.000 1.077 267 K CA -0.651 55.654 56.287 0.030 0.000 0.922 267 K CB 0.087 32.596 32.500 0.014 0.000 1.057 267 K HN 0.361 nan 8.250 nan 0.000 0.479 268 L N 5.212 126.519 121.223 0.139 0.000 2.282 268 L HA 0.418 4.765 4.340 0.011 0.000 0.288 268 L C -1.151 175.782 176.870 0.104 0.000 1.033 268 L CA 0.150 55.080 54.840 0.150 0.000 0.807 268 L CB 0.894 43.128 42.059 0.291 0.000 1.209 268 L HN 0.838 nan 8.230 nan 0.000 0.423 269 E N 5.666 125.906 120.200 0.066 0.000 2.292 269 E HA 0.454 4.811 4.350 0.011 0.000 0.272 269 E C -1.283 175.338 176.600 0.035 0.000 0.881 269 E CA -0.938 55.492 56.400 0.048 0.000 0.754 269 E CB 1.973 31.694 29.700 0.034 0.000 1.201 269 E HN 0.387 nan 8.360 nan 0.000 0.425 270 I N 2.085 122.674 120.570 0.032 0.000 2.352 270 I HA 0.232 4.409 4.170 0.011 0.000 0.290 270 I C 0.649 176.774 176.117 0.014 0.000 1.036 270 I CA -0.634 60.678 61.300 0.020 0.000 1.336 270 I CB 0.021 38.033 38.000 0.021 0.000 1.407 270 I HN 0.526 nan 8.210 nan 0.000 0.497 271 K N 0.000 120.405 120.400 0.008 0.000 2.780 271 K HA 0.000 4.327 4.320 0.011 0.000 0.191 271 K CA 0.000 56.291 56.287 0.006 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