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 3euu_1_B DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.447 175.510 -0.106 0.000 1.280 150 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 150 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 151 K N 0.948 121.239 120.400 -0.181 0.000 2.270 151 K HA 0.425 4.747 4.320 0.003 0.000 0.276 151 K C -0.278 176.103 176.600 -0.365 0.000 1.023 151 K CA -0.324 55.796 56.287 -0.278 0.000 0.955 151 K CB 1.664 33.936 32.500 -0.379 0.000 0.975 151 K HN 0.449 nan 8.250 nan 0.000 0.471 152 R N 0.508 120.870 120.500 -0.229 0.000 2.668 152 R HA 0.366 4.708 4.340 0.003 0.000 0.272 152 R C -1.243 175.082 176.300 0.041 0.000 1.019 152 R CA -0.512 55.510 56.100 -0.130 0.000 0.894 152 R CB 1.843 32.105 30.300 -0.063 0.000 1.228 152 R HN 0.784 nan 8.270 nan 0.000 0.460 153 A N 4.062 126.917 122.820 0.058 0.000 2.406 153 A HA 0.399 4.721 4.320 0.003 0.000 0.243 153 A C -2.238 175.403 177.584 0.094 0.000 1.082 153 A CA -1.026 51.078 52.037 0.112 0.000 0.786 153 A CB -0.228 18.808 19.000 0.060 0.000 1.029 153 A HN 0.482 nan 8.150 nan 0.000 0.495 154 P HA 0.354 nan 4.420 nan 0.000 0.269 154 P C -1.141 176.074 177.300 -0.142 0.000 1.215 154 P CA 0.673 63.695 63.100 -0.130 0.000 0.780 154 P CB 0.182 31.717 31.700 -0.275 0.000 0.898 155 Y N -1.880 118.170 120.300 -0.417 0.000 2.581 155 Y HA 0.589 5.141 4.550 0.003 0.000 0.337 155 Y C -1.553 174.098 175.900 -0.415 0.000 1.108 155 Y CA -1.881 55.947 58.100 -0.453 0.000 1.033 155 Y CB 0.427 38.745 38.460 -0.237 0.000 1.318 155 Y HN 0.339 nan 8.280 nan 0.000 0.459 156 W N 2.076 123.280 121.300 -0.160 0.000 2.266 156 W HA 0.419 5.080 4.660 0.002 0.000 0.317 156 W C 0.882 177.290 176.519 -0.185 0.000 1.310 156 W CA 0.063 57.260 57.345 -0.247 0.000 1.207 156 W CB 1.733 31.102 29.460 -0.151 0.000 1.199 156 W HN 0.826 nan 8.180 nan 0.000 0.544 157 T N -1.732 112.804 114.554 -0.031 0.000 3.037 157 T HA 0.034 4.386 4.350 0.003 0.000 0.251 157 T C 0.342 175.070 174.700 0.047 0.000 1.079 157 T CA 0.177 62.271 62.100 -0.011 0.000 1.067 157 T CB 0.004 68.796 68.868 -0.126 0.000 0.948 157 T HN 0.302 nan 8.240 nan 0.000 0.496 158 N N 1.492 120.214 118.700 0.037 0.000 2.732 158 N HA 0.133 4.875 4.740 0.003 0.000 0.247 158 N C 0.544 176.050 175.510 -0.007 0.000 1.305 158 N CA 0.114 53.181 53.050 0.029 0.000 0.762 158 N CB 1.269 39.777 38.487 0.034 0.000 1.361 158 N HN 0.257 nan 8.380 nan 0.000 0.545 159 T N -1.395 113.154 114.554 -0.008 0.000 3.160 159 T HA 0.044 4.396 4.350 0.003 0.000 0.257 159 T C 0.972 175.646 174.700 -0.044 0.000 1.147 159 T CA 0.705 62.758 62.100 -0.077 0.000 1.064 159 T CB 0.068 68.914 68.868 -0.037 0.000 0.949 159 T HN 0.398 nan 8.240 nan 0.000 0.526 160 E N 1.604 121.804 120.200 -0.000 0.000 2.208 160 E HA -0.034 4.318 4.350 0.003 0.000 0.193 160 E C 1.822 178.445 176.600 0.038 0.000 0.988 160 E CA 0.720 57.132 56.400 0.021 0.000 0.828 160 E CB -0.050 29.668 29.700 0.029 0.000 0.763 160 E HN 0.617 nan 8.360 nan 0.000 0.478 161 K N 0.023 120.447 120.400 0.040 0.000 2.459 161 K HA 0.101 4.423 4.320 0.003 0.000 0.193 161 K C 1.616 178.292 176.600 0.127 0.000 1.030 161 K CA 0.518 56.853 56.287 0.079 0.000 1.026 161 K CB 0.207 32.755 32.500 0.080 0.000 0.809 161 K HN 0.108 nan 8.250 nan 0.000 0.504 162 M N -0.240 119.387 119.600 0.044 0.000 2.421 162 M HA 0.069 4.551 4.480 0.003 0.000 0.258 162 M C 1.301 177.679 176.300 0.131 0.000 1.122 162 M CA 0.208 55.522 55.300 0.024 0.000 1.078 162 M CB 0.459 32.718 32.600 -0.569 0.000 1.380 162 M HN 0.012 nan 8.290 nan 0.000 0.499 163 E N 1.836 122.089 120.200 0.087 0.000 2.086 163 E HA -0.220 4.132 4.350 0.003 0.000 0.205 163 E C 0.888 177.584 176.600 0.159 0.000 1.027 163 E CA 1.414 57.873 56.400 0.099 0.000 0.830 163 E CB -0.141 29.601 29.700 0.071 0.000 0.751 163 E HN 0.367 nan 8.360 nan 0.000 0.456 164 K N 1.142 121.665 120.400 0.205 0.000 2.315 164 K HA 0.056 4.378 4.320 0.003 0.000 0.291 164 K C 0.930 177.779 176.600 0.416 0.000 1.074 164 K CA 0.036 56.432 56.287 0.181 0.000 0.936 164 K CB 0.414 32.936 32.500 0.036 0.000 1.049 164 K HN -0.062 nan 8.250 nan 0.000 0.471 165 R N 2.853 123.537 120.500 0.307 0.000 2.128 165 R HA 0.139 4.481 4.340 0.003 0.000 0.211 165 R C 0.096 176.673 176.300 0.461 0.000 1.067 165 R CA 0.374 56.702 56.100 0.380 0.000 1.010 165 R CB 0.152 30.515 30.300 0.105 0.000 0.922 165 R HN 0.420 nan 8.270 nan 0.000 0.457 166 L N 1.797 123.182 121.223 0.269 0.000 2.275 166 L HA 0.294 4.636 4.340 0.003 0.000 0.288 166 L C -0.262 176.708 176.870 0.167 0.000 1.046 166 L CA -0.266 54.743 54.840 0.281 0.000 0.805 166 L CB 1.194 43.348 42.059 0.158 0.000 1.193 166 L HN 0.101 nan 8.230 nan 0.000 0.426 167 H N 2.789 121.983 119.070 0.206 0.000 2.609 167 H HA 0.573 5.131 4.556 0.004 0.000 0.344 167 H C -0.792 174.601 175.328 0.108 0.000 1.040 167 H CA -0.770 55.365 56.048 0.145 0.000 1.216 167 H CB 2.206 32.072 29.762 0.173 0.000 1.529 167 H HN 0.677 nan 8.280 nan 0.000 0.519 168 A N 3.763 126.665 122.820 0.136 0.000 2.267 168 A HA 0.512 4.834 4.320 0.003 0.000 0.315 168 A C -0.084 177.534 177.584 0.057 0.000 1.297 168 A CA -0.654 51.440 52.037 0.095 0.000 0.865 168 A CB 0.352 19.393 19.000 0.069 0.000 1.165 168 A HN 0.448 nan 8.150 nan 0.000 0.513 169 V N 0.413 120.351 119.914 0.040 0.000 2.823 169 V HA 0.874 4.996 4.120 0.003 0.000 0.312 169 V C -3.154 172.939 176.094 -0.002 0.000 1.072 169 V CA -2.708 59.595 62.300 0.005 0.000 0.937 169 V CB 1.991 33.795 31.823 -0.032 0.000 1.013 169 V HN 0.574 nan 8.190 nan 0.000 0.430 170 P HA 0.415 nan 4.420 nan 0.000 0.279 170 P C -0.019 177.273 177.300 -0.014 0.000 1.239 170 P CA 0.098 63.194 63.100 -0.007 0.000 0.789 170 P CB 0.809 32.504 31.700 -0.009 0.000 0.933 171 A N 2.985 125.801 122.820 -0.007 0.000 2.586 171 A HA 0.307 4.629 4.320 0.003 0.000 0.231 171 A C 1.394 178.968 177.584 -0.017 0.000 1.055 171 A CA 0.931 52.963 52.037 -0.009 0.000 0.756 171 A CB -1.409 17.591 19.000 -0.001 0.000 0.988 171 A HN 0.883 nan 8.150 nan 0.000 0.509 172 A N 1.552 124.360 122.820 -0.021 0.000 3.383 172 A HA -0.179 4.143 4.320 0.003 0.000 0.264 172 A C 0.628 178.189 177.584 -0.039 0.000 1.154 172 A CA 1.139 53.161 52.037 -0.026 0.000 1.179 172 A CB -2.591 16.398 19.000 -0.019 0.000 1.133 172 A HN 0.936 nan 8.150 nan 0.000 0.933 173 N N -0.328 118.344 118.700 -0.048 0.000 2.379 173 N HA 0.401 5.143 4.740 0.003 0.000 0.260 173 N C -0.168 175.286 175.510 -0.094 0.000 1.254 173 N CA 0.489 53.500 53.050 -0.064 0.000 0.958 173 N CB 0.425 38.874 38.487 -0.064 0.000 1.208 173 N HN 0.307 nan 8.380 nan 0.000 0.532 174 T N 0.844 115.331 114.554 -0.112 0.000 2.767 174 T HA 0.331 4.683 4.350 0.003 0.000 0.288 174 T C -0.027 174.539 174.700 -0.224 0.000 0.963 174 T CA -0.657 61.352 62.100 -0.152 0.000 1.019 174 T CB 0.839 69.629 68.868 -0.130 0.000 0.923 174 T HN 0.317 nan 8.240 nan 0.000 0.468 175 V N 1.549 121.265 119.914 -0.330 0.000 2.667 175 V HA 0.777 4.899 4.120 0.003 0.000 0.308 175 V C -0.482 175.240 176.094 -0.620 0.000 1.048 175 V CA -1.019 60.960 62.300 -0.535 0.000 0.928 175 V CB 1.760 33.108 31.823 -0.792 0.000 1.004 175 V HN 0.807 nan 8.190 nan 0.000 0.444 176 K N 3.641 123.640 120.400 -0.668 0.000 2.579 176 K HA 0.557 4.879 4.320 0.003 0.000 0.250 176 K C -2.083 174.143 176.600 -0.623 0.000 0.952 176 K CA -0.500 55.466 56.287 -0.535 0.000 0.857 176 K CB 1.339 33.666 32.500 -0.289 0.000 1.123 176 K HN 0.663 nan 8.250 nan 0.000 0.433 177 F N 2.930 122.608 119.950 -0.452 0.000 2.421 177 F HA 0.534 5.063 4.527 0.004 0.000 0.337 177 F C 0.373 176.131 175.800 -0.069 0.000 1.105 177 F CA -0.629 57.077 58.000 -0.490 0.000 1.049 177 F CB 1.532 40.157 39.000 -0.625 0.000 1.139 177 F HN 0.318 nan 8.300 nan 0.000 0.479 178 R N 1.357 122.049 120.500 0.320 0.000 2.750 178 R HA 0.738 5.080 4.340 0.003 0.000 0.281 178 R C -1.624 174.967 176.300 0.485 0.000 0.972 178 R CA -0.698 55.667 56.100 0.441 0.000 0.912 178 R CB 1.853 32.318 30.300 0.276 0.000 1.187 178 R HN 0.624 nan 8.270 nan 0.000 0.464 179 c N 2.563 121.427 118.600 0.439 0.000 3.498 179 c HA 0.275 4.847 4.570 0.003 0.000 0.218 179 c C -2.541 171.640 174.090 0.151 0.000 1.284 179 c CA -1.608 54.774 56.329 0.087 0.000 1.343 179 c CB 0.382 42.897 42.510 0.008 0.000 1.825 179 c HN 0.569 nan 8.230 nan 0.000 0.518 180 P HA 0.311 nan 4.420 nan 0.000 0.262 180 P C -0.095 176.952 177.300 -0.422 0.000 1.199 180 P CA 1.102 64.099 63.100 -0.172 0.000 0.763 180 P CB 0.626 32.325 31.700 -0.002 0.000 0.790 181 A N 3.254 125.337 122.820 -1.228 0.000 2.486 181 A HA 0.933 5.255 4.320 0.003 0.000 0.289 181 A C -0.253 176.705 177.584 -1.043 0.000 1.176 181 A CA -0.359 51.066 52.037 -1.021 0.000 0.757 181 A CB 1.748 20.133 19.000 -1.026 0.000 1.337 181 A HN 0.531 nan 8.150 nan 0.000 0.423 182 G N -2.023 106.179 108.800 -0.996 0.000 2.766 182 G HA2 0.892 4.854 3.960 0.003 0.000 0.288 182 G HA3 0.892 4.854 3.960 0.003 0.000 0.288 182 G C -0.270 174.363 174.900 -0.445 0.000 1.408 182 G CA -0.277 44.400 45.100 -0.706 0.000 0.852 182 G HN 2.256 nan 8.290 nan 0.000 0.487 183 G N -0.829 107.959 108.800 -0.021 0.000 2.337 183 G HA2 0.412 4.374 3.960 0.003 0.000 0.310 183 G HA3 0.412 4.374 3.960 0.003 0.000 0.310 183 G C -2.129 172.847 174.900 0.126 0.000 1.534 183 G CA -0.651 44.529 45.100 0.134 0.000 0.982 183 G HN 1.041 nan 8.290 nan 0.000 0.672 184 N N 1.103 119.878 118.700 0.126 0.000 2.480 184 N HA 0.674 5.416 4.740 0.003 0.000 0.289 184 N C -2.572 173.028 175.510 0.151 0.000 1.073 184 N CA -1.528 51.586 53.050 0.106 0.000 0.885 184 N CB 3.076 41.599 38.487 0.060 0.000 1.421 184 N HN 0.363 nan 8.380 nan 0.000 0.503 185 P HA 0.084 nan 4.420 nan 0.000 0.273 185 P C 0.027 177.405 177.300 0.129 0.000 1.250 185 P CA -0.517 62.663 63.100 0.134 0.000 0.793 185 P CB 0.503 32.276 31.700 0.123 0.000 1.011 186 M N 2.493 122.167 119.600 0.123 0.000 2.338 186 M HA 0.105 4.587 4.480 0.003 0.000 0.360 186 M C -2.252 174.154 176.300 0.177 0.000 1.547 186 M CA -1.269 54.129 55.300 0.163 0.000 1.001 186 M CB -1.054 31.635 32.600 0.149 0.000 2.008 186 M HN 0.157 nan 8.290 nan 0.000 0.464 187 P HA 0.328 nan 4.420 nan 0.000 0.276 187 P C -0.988 176.482 177.300 0.282 0.000 1.244 187 P CA -0.491 62.725 63.100 0.194 0.000 0.801 187 P CB 0.356 32.120 31.700 0.107 0.000 1.006 188 T N -1.429 113.233 114.554 0.180 0.000 2.902 188 T HA 0.663 5.015 4.350 0.003 0.000 0.280 188 T C -0.084 174.743 174.700 0.211 0.000 0.992 188 T CA -0.809 61.387 62.100 0.160 0.000 1.015 188 T CB 0.810 69.735 68.868 0.095 0.000 1.044 188 T HN 0.439 nan 8.240 nan 0.000 0.520 189 M N 2.095 121.812 119.600 0.194 0.000 2.395 189 M HA 0.567 5.049 4.480 0.003 0.000 0.307 189 M C -1.015 175.361 176.300 0.125 0.000 1.091 189 M CA -0.802 54.611 55.300 0.189 0.000 0.919 189 M CB 1.763 34.549 32.600 0.310 0.000 1.662 189 M HN 1.007 nan 8.290 nan 0.000 0.440 190 R N 2.367 122.876 120.500 0.016 0.000 2.799 190 R HA 0.714 5.056 4.340 0.003 0.000 0.270 190 R C -2.309 173.963 176.300 -0.046 0.000 1.010 190 R CA -0.834 55.327 56.100 0.101 0.000 0.916 190 R CB 1.311 31.691 30.300 0.133 0.000 1.228 190 R HN 0.680 nan 8.270 nan 0.000 0.469 191 W N 1.312 122.731 121.300 0.198 0.000 2.736 191 W HA 0.590 5.252 4.660 0.003 0.000 0.335 191 W C -0.748 175.897 176.519 0.211 0.000 1.059 191 W CA -0.675 56.795 57.345 0.208 0.000 1.226 191 W CB 1.789 31.390 29.460 0.234 0.000 1.416 191 W HN 0.261 nan 8.180 nan 0.000 0.505 192 L N 2.477 123.907 121.223 0.345 0.000 2.333 192 L HA 0.640 4.982 4.340 0.003 0.000 0.269 192 L C -0.296 176.574 176.870 0.000 0.000 1.010 192 L CA -1.395 53.562 54.840 0.194 0.000 0.818 192 L CB 1.944 44.047 42.059 0.074 0.000 1.306 192 L HN 0.297 nan 8.230 nan 0.000 0.430 193 K N 2.035 122.322 120.400 -0.189 0.000 2.413 193 K HA 0.298 4.620 4.320 0.003 0.000 0.257 193 K C -0.609 175.773 176.600 -0.363 0.000 0.946 193 K CA -0.497 55.421 56.287 -0.616 0.000 0.823 193 K CB 0.829 32.761 32.500 -0.947 0.000 1.109 193 K HN 0.662 nan 8.250 nan 0.000 0.427 194 N N 3.195 121.687 118.700 -0.347 0.000 2.725 194 N HA -0.212 4.530 4.740 0.003 0.000 0.251 194 N C 0.557 175.995 175.510 -0.119 0.000 1.031 194 N CA 1.512 54.447 53.050 -0.193 0.000 0.720 194 N CB -1.365 37.020 38.487 -0.170 0.000 0.930 194 N HN 1.117 nan 8.380 nan 0.000 0.543 195 G N -1.541 107.201 108.800 -0.097 0.000 2.189 195 G HA2 -0.373 3.590 3.960 0.003 0.000 0.267 195 G HA3 -0.373 3.590 3.960 0.003 0.000 0.267 195 G C 0.034 174.920 174.900 -0.023 0.000 0.975 195 G CA 1.139 46.209 45.100 -0.050 0.000 0.644 195 G HN 0.567 nan 8.290 nan 0.000 0.537 196 K N 0.518 120.902 120.400 -0.028 0.000 2.203 196 K HA 0.446 4.768 4.320 0.003 0.000 0.251 196 K C 0.061 176.712 176.600 0.085 0.000 0.944 196 K CA -0.846 55.449 56.287 0.015 0.000 0.829 196 K CB 1.993 34.483 32.500 -0.016 0.000 1.125 196 K HN 0.283 nan 8.250 nan 0.000 0.430 197 E N 2.767 123.049 120.200 0.136 0.000 2.585 197 E HA -0.105 4.247 4.350 0.003 0.000 0.252 197 E C -1.287 175.539 176.600 0.378 0.000 0.981 197 E CA 0.152 56.690 56.400 0.230 0.000 0.943 197 E CB 0.314 30.134 29.700 0.200 0.000 0.923 197 E HN 0.390 nan 8.360 nan 0.000 0.486 198 F N 5.037 125.135 119.950 0.248 0.000 2.404 198 F HA 0.307 4.835 4.527 0.002 0.000 0.358 198 F C -0.220 175.874 175.800 0.489 0.000 1.120 198 F CA -0.661 57.548 58.000 0.349 0.000 1.144 198 F CB 0.487 39.615 39.000 0.213 0.000 1.133 198 F HN 0.314 nan 8.300 nan 0.000 0.495 199 K N 4.493 125.105 120.400 0.353 0.000 2.281 199 K HA 0.223 4.545 4.320 0.003 0.000 0.242 199 K C 0.677 177.122 176.600 -0.257 0.000 0.971 199 K CA -0.984 55.280 56.287 -0.038 0.000 0.834 199 K CB 1.781 34.168 32.500 -0.188 0.000 1.181 199 K HN 0.539 nan 8.250 nan 0.000 0.435 200 Q N 1.504 121.091 119.800 -0.354 0.000 2.118 200 Q HA -0.260 4.082 4.340 0.003 0.000 0.211 200 Q C 1.498 177.342 176.000 -0.260 0.000 0.998 200 Q CA 1.924 57.471 55.803 -0.427 0.000 0.872 200 Q CB -0.135 28.365 28.738 -0.397 0.000 0.925 200 Q HN 0.740 nan 8.270 nan 0.000 0.414 201 E N -0.005 120.033 120.200 -0.271 0.000 2.472 201 E HA -0.183 4.169 4.350 0.003 0.000 0.200 201 E C 1.073 177.590 176.600 -0.139 0.000 1.046 201 E CA 0.839 57.118 56.400 -0.201 0.000 0.871 201 E CB -0.434 29.140 29.700 -0.210 0.000 0.806 201 E HN 0.616 nan 8.360 nan 0.000 0.533 202 H N 1.238 120.340 119.070 0.053 0.000 2.524 202 H HA 0.052 4.610 4.556 0.002 0.000 0.282 202 H C 0.882 176.322 175.328 0.188 0.000 1.016 202 H CA 1.108 57.250 56.048 0.157 0.000 1.270 202 H CB 0.152 30.096 29.762 0.304 0.000 1.394 202 H HN 0.214 nan 8.280 nan 0.000 0.568 203 R N -0.486 120.155 120.500 0.235 0.000 2.808 203 R HA 0.225 4.567 4.340 0.003 0.000 0.272 203 R C -0.036 176.323 176.300 0.099 0.000 0.995 203 R CA -0.785 55.438 56.100 0.205 0.000 0.917 203 R CB 1.084 31.558 30.300 0.289 0.000 1.217 203 R HN -0.169 nan 8.270 nan 0.000 0.471 204 I N 1.168 121.784 120.570 0.076 0.000 2.226 204 I HA -0.117 4.055 4.170 0.003 0.000 0.245 204 I C 2.028 178.154 176.117 0.014 0.000 1.100 204 I CA 2.171 63.492 61.300 0.035 0.000 1.374 204 I CB -1.334 36.684 38.000 0.030 0.000 1.057 204 I HN 1.020 nan 8.210 nan 0.000 0.413 205 G N -0.482 108.333 108.800 0.026 0.000 2.813 205 G HA2 0.318 4.280 3.960 0.003 0.000 0.209 205 G HA3 0.318 4.280 3.960 0.003 0.000 0.209 205 G C 1.083 175.971 174.900 -0.021 0.000 1.150 205 G CA 0.557 45.658 45.100 0.002 0.000 0.785 205 G HN 0.657 nan 8.290 nan 0.000 0.535 206 G N -0.271 108.518 108.800 -0.018 0.000 2.641 206 G HA2 0.022 3.984 3.960 0.003 0.000 0.254 206 G HA3 0.022 3.984 3.960 0.003 0.000 0.254 206 G C -0.139 174.740 174.900 -0.035 0.000 1.315 206 G CA 0.356 45.382 45.100 -0.124 0.000 0.907 206 G HN 1.546 nan 8.290 nan 0.000 0.572 207 Y N -2.867 117.353 120.300 -0.134 0.000 2.670 207 Y HA 0.836 5.388 4.550 0.002 0.000 0.334 207 Y C -0.635 175.195 175.900 -0.116 0.000 1.185 207 Y CA -1.535 56.493 58.100 -0.120 0.000 1.053 207 Y CB 1.135 39.523 38.460 -0.119 0.000 1.298 207 Y HN 0.535 nan 8.280 nan 0.000 0.459 208 K N 1.605 122.072 120.400 0.111 0.000 2.270 208 K HA 0.654 4.976 4.320 0.003 0.000 0.255 208 K C -1.476 175.194 176.600 0.116 0.000 0.936 208 K CA -1.010 55.294 56.287 0.029 0.000 0.809 208 K CB 2.853 35.336 32.500 -0.029 0.000 1.131 208 K HN 0.624 nan 8.250 nan 0.000 0.427 209 V N 2.762 122.746 119.914 0.116 0.000 2.417 209 V HA 0.379 4.501 4.120 0.003 0.000 0.291 209 V C 0.164 176.303 176.094 0.074 0.000 1.024 209 V CA -0.825 61.560 62.300 0.142 0.000 0.861 209 V CB 1.553 33.527 31.823 0.252 0.000 0.985 209 V HN 0.564 nan 8.190 nan 0.000 0.436 210 R N 3.753 124.294 120.500 0.069 0.000 2.346 210 R HA 0.301 4.643 4.340 0.003 0.000 0.309 210 R C 0.812 177.130 176.300 0.031 0.000 1.119 210 R CA -0.420 55.707 56.100 0.045 0.000 1.112 210 R CB 0.297 30.601 30.300 0.006 0.000 1.132 210 R HN 0.728 nan 8.270 nan 0.000 0.538 211 N N 1.910 120.578 118.700 -0.054 0.000 2.132 211 N HA -0.230 4.512 4.740 0.003 0.000 0.191 211 N C 0.860 176.079 175.510 -0.485 0.000 1.015 211 N CA 1.669 54.559 53.050 -0.268 0.000 0.864 211 N CB 0.197 38.558 38.487 -0.210 0.000 1.006 211 N HN 0.577 nan 8.380 nan 0.000 0.430 212 Q N -0.776 118.893 119.800 -0.217 0.000 2.369 212 Q HA 0.002 4.344 4.340 0.003 0.000 0.206 212 Q C 0.644 176.472 176.000 -0.287 0.000 0.963 212 Q CA 1.120 56.784 55.803 -0.232 0.000 0.894 212 Q CB -0.123 28.565 28.738 -0.084 0.000 0.965 212 Q HN 0.583 nan 8.270 nan 0.000 0.475 213 H N -2.722 116.279 119.070 -0.114 0.000 2.672 213 H HA 0.157 4.714 4.556 0.003 0.000 0.277 213 H C -0.884 174.597 175.328 0.256 0.000 1.074 213 H CA -0.938 55.171 56.048 0.100 0.000 1.173 213 H CB -0.035 29.779 29.762 0.085 0.000 1.558 213 H HN 0.176 nan 8.280 nan 0.000 0.539 214 W N 1.843 123.295 121.300 0.252 0.000 6.351 214 W HA -0.242 4.420 4.660 0.002 0.000 0.403 214 W C -0.140 176.627 176.519 0.413 0.000 1.540 214 W CA 0.718 58.243 57.345 0.300 0.000 1.055 214 W CB -2.327 27.275 29.460 0.237 0.000 2.721 214 W HN 0.250 nan 8.180 nan 0.000 1.542 215 S N -0.712 115.251 115.700 0.438 0.000 2.542 215 S HA 0.836 5.308 4.470 0.003 0.000 0.293 215 S C -0.968 173.690 174.600 0.097 0.000 1.089 215 S CA -1.353 57.033 58.200 0.310 0.000 0.961 215 S CB 2.619 65.917 63.200 0.163 0.000 1.062 215 S HN 0.410 nan 8.310 nan 0.000 0.483 216 L N 2.426 123.507 121.223 -0.237 0.000 2.322 216 L HA 0.760 5.102 4.340 0.003 0.000 0.281 216 L C -1.467 175.172 176.870 -0.385 0.000 1.014 216 L CA -0.674 53.822 54.840 -0.573 0.000 0.815 216 L CB 0.932 42.109 42.059 -1.471 0.000 1.247 216 L HN 0.832 nan 8.230 nan 0.000 0.421 217 I N 5.717 126.141 120.570 -0.243 0.000 2.499 217 I HA 0.446 4.618 4.170 0.003 0.000 0.288 217 I C -0.800 175.229 176.117 -0.146 0.000 1.048 217 I CA -0.421 60.747 61.300 -0.220 0.000 1.062 217 I CB 1.964 39.875 38.000 -0.147 0.000 1.238 217 I HN 0.589 nan 8.210 nan 0.000 0.426 218 M N 5.459 124.934 119.600 -0.207 0.000 2.253 218 M HA 0.418 4.901 4.480 0.003 0.000 0.314 218 M C -0.805 175.419 176.300 -0.127 0.000 1.019 218 M CA -0.433 54.800 55.300 -0.112 0.000 0.932 218 M CB 2.201 34.726 32.600 -0.125 0.000 1.606 218 M HN 0.451 nan 8.290 nan 0.000 0.430 219 E N 1.119 121.275 120.200 -0.073 0.000 2.242 219 E HA 0.433 4.785 4.350 0.003 0.000 0.275 219 E C -0.378 176.190 176.600 -0.053 0.000 1.002 219 E CA -0.572 55.784 56.400 -0.073 0.000 0.841 219 E CB 1.299 30.963 29.700 -0.059 0.000 1.109 219 E HN 0.729 nan 8.360 nan 0.000 0.394 220 S N 0.160 115.826 115.700 -0.056 0.000 3.527 220 S HA -0.152 4.320 4.470 0.003 0.000 0.409 220 S C 0.202 174.784 174.600 -0.030 0.000 0.900 220 S CA 0.290 58.467 58.200 -0.038 0.000 1.320 220 S CB -1.975 61.211 63.200 -0.024 0.000 0.915 220 S HN 0.515 nan 8.310 nan 0.000 0.575 221 V N -0.129 119.758 119.914 -0.046 0.000 2.999 221 V HA 0.702 4.824 4.120 0.003 0.000 0.307 221 V C 0.762 176.852 176.094 -0.007 0.000 1.084 221 V CA -0.065 62.215 62.300 -0.033 0.000 1.155 221 V CB 1.239 33.022 31.823 -0.067 0.000 0.975 221 V HN 1.026 nan 8.190 nan 0.000 0.490 222 V N -0.368 119.555 119.914 0.014 0.000 3.040 222 V HA 0.605 4.727 4.120 0.003 0.000 0.312 222 V C -2.003 174.109 176.094 0.031 0.000 1.115 222 V CA -2.112 60.202 62.300 0.022 0.000 0.998 222 V CB 1.273 33.114 31.823 0.030 0.000 1.042 222 V HN 0.570 nan 8.190 nan 0.000 0.433 223 P HA -0.178 nan 4.420 nan 0.000 0.217 223 P C 1.743 179.069 177.300 0.043 0.000 1.148 223 P CA 2.469 65.589 63.100 0.034 0.000 0.834 223 P CB 0.054 31.772 31.700 0.030 0.000 0.783 224 S N -2.094 113.636 115.700 0.049 0.000 2.555 224 S HA -0.089 4.383 4.470 0.003 0.000 0.230 224 S C 1.394 176.039 174.600 0.075 0.000 0.978 224 S CA 0.824 59.059 58.200 0.057 0.000 0.934 224 S CB -0.869 62.368 63.200 0.063 0.000 0.766 224 S HN 0.099 nan 8.310 nan 0.000 0.533 225 D N 2.352 122.805 120.400 0.089 0.000 2.363 225 D HA 0.021 4.663 4.640 0.003 0.000 0.226 225 D C 0.800 177.187 176.300 0.146 0.000 1.020 225 D CA 0.382 54.464 54.000 0.137 0.000 0.892 225 D CB -0.052 40.810 40.800 0.104 0.000 0.900 225 D HN 0.679 nan 8.370 nan 0.000 0.531 226 K N 0.767 121.211 120.400 0.074 0.000 2.380 226 K HA 0.392 4.714 4.320 0.003 0.000 0.267 226 K C 0.639 177.232 176.600 -0.012 0.000 0.990 226 K CA -0.093 56.216 56.287 0.038 0.000 0.946 226 K CB 1.190 33.709 32.500 0.032 0.000 0.937 226 K HN 0.026 nan 8.250 nan 0.000 0.491 227 G N 0.820 109.542 108.800 -0.130 0.000 2.362 227 G HA2 -0.040 3.922 3.960 0.003 0.000 0.288 227 G HA3 -0.040 3.922 3.960 0.003 0.000 0.288 227 G C -1.759 172.982 174.900 -0.264 0.000 1.305 227 G CA -1.007 43.978 45.100 -0.192 0.000 0.910 227 G HN 0.579 nan 8.290 nan 0.000 0.518 228 N N -0.054 118.513 118.700 -0.222 0.000 2.438 228 N HA 0.561 5.303 4.740 0.003 0.000 0.282 228 N C -1.433 173.840 175.510 -0.395 0.000 1.037 228 N CA -0.015 52.954 53.050 -0.135 0.000 0.942 228 N CB 1.166 39.631 38.487 -0.037 0.000 1.136 228 N HN 0.401 nan 8.380 nan 0.000 0.481 229 Y N 0.329 120.541 120.300 -0.148 0.000 2.328 229 Y HA 0.309 4.862 4.550 0.005 0.000 0.337 229 Y C 0.363 176.306 175.900 0.070 0.000 0.966 229 Y CA -0.509 57.551 58.100 -0.067 0.000 1.136 229 Y CB 1.530 39.880 38.460 -0.183 0.000 1.170 229 Y HN 0.240 nan 8.280 nan 0.000 0.470 230 T N 3.181 117.859 114.554 0.206 0.000 2.792 230 T HA 0.362 4.714 4.350 0.003 0.000 0.280 230 T C -0.525 174.115 174.700 -0.101 0.000 0.990 230 T CA -0.734 61.389 62.100 0.038 0.000 0.960 230 T CB 0.097 68.943 68.868 -0.037 0.000 0.939 230 T HN 0.764 nan 8.240 nan 0.000 0.439 231 c N 2.374 120.687 118.600 -0.478 0.000 2.369 231 c HA 0.835 5.407 4.570 0.003 0.000 0.358 231 c C 0.062 173.961 174.090 -0.319 0.000 1.274 231 c CA -0.890 54.842 56.329 -0.995 0.000 1.935 231 c CB -0.906 40.828 42.510 -1.292 0.000 2.431 231 c HN 0.632 nan 8.230 nan 0.000 0.545 232 V N 4.942 124.701 119.914 -0.257 0.000 2.407 232 V HA 0.454 4.576 4.120 0.003 0.000 0.291 232 V C -0.101 175.969 176.094 -0.040 0.000 1.018 232 V CA -0.271 61.986 62.300 -0.071 0.000 0.842 232 V CB 1.299 33.096 31.823 -0.042 0.000 0.996 232 V HN 0.842 nan 8.190 nan 0.000 0.426 233 V N 5.223 125.133 119.914 -0.008 0.000 2.357 233 V HA 0.517 4.639 4.120 0.003 0.000 0.284 233 V C -0.081 175.980 176.094 -0.056 0.000 1.018 233 V CA -0.380 61.919 62.300 -0.003 0.000 0.841 233 V CB 1.493 33.285 31.823 -0.051 0.000 0.991 233 V HN 0.943 nan 8.190 nan 0.000 0.437 234 E N 4.091 124.290 120.200 -0.001 0.000 2.343 234 E HA 0.650 5.002 4.350 0.003 0.000 0.270 234 E C -1.078 175.522 176.600 0.001 0.000 0.895 234 E CA -0.811 55.578 56.400 -0.018 0.000 0.767 234 E CB 2.785 32.479 29.700 -0.010 0.000 1.248 234 E HN 0.832 nan 8.360 nan 0.000 0.440 235 N N -0.532 118.153 118.700 -0.024 0.000 3.039 235 N HA 0.078 4.820 4.740 0.003 0.000 0.257 235 N C -0.040 175.384 175.510 -0.143 0.000 1.497 235 N CA -0.657 52.375 53.050 -0.030 0.000 0.861 235 N CB 0.482 38.998 38.487 0.048 0.000 1.479 235 N HN 0.379 nan 8.380 nan 0.000 0.547 236 E N -1.060 118.953 120.200 -0.311 0.000 2.265 236 E HA -0.127 4.225 4.350 0.003 0.000 0.196 236 E C 0.122 176.303 176.600 -0.697 0.000 0.996 236 E CA 1.264 57.338 56.400 -0.542 0.000 0.832 236 E CB -0.349 28.955 29.700 -0.660 0.000 0.756 236 E HN 0.532 nan 8.360 nan 0.000 0.491 237 Y N -0.245 120.046 120.300 -0.014 0.000 2.471 237 Y HA 0.250 4.803 4.550 0.005 0.000 0.286 237 Y C 0.983 176.862 175.900 -0.035 0.000 1.188 237 Y CA 0.073 58.160 58.100 -0.022 0.000 1.286 237 Y CB 0.800 39.249 38.460 -0.020 0.000 1.072 237 Y HN -0.042 nan 8.280 nan 0.000 0.517 238 G N -0.937 107.851 108.800 -0.020 0.000 2.350 238 G HA2 0.287 4.249 3.960 0.003 0.000 0.304 238 G HA3 0.287 4.249 3.960 0.003 0.000 0.304 238 G C -1.714 173.150 174.900 -0.060 0.000 1.421 238 G CA -0.858 44.224 45.100 -0.031 0.000 0.934 238 G HN -0.115 nan 8.290 nan 0.000 0.632 239 S N -0.322 115.337 115.700 -0.068 0.000 2.733 239 S HA 0.723 5.195 4.470 0.003 0.000 0.294 239 S C -0.246 174.296 174.600 -0.097 0.000 1.149 239 S CA -0.579 57.576 58.200 -0.075 0.000 1.034 239 S CB 0.236 63.408 63.200 -0.047 0.000 1.015 239 S HN 1.349 nan 8.310 nan 0.000 0.486 240 I N 3.379 123.856 120.570 -0.154 0.000 2.646 240 I HA 0.707 4.879 4.170 0.003 0.000 0.299 240 I C -0.677 175.447 176.117 0.011 0.000 1.036 240 I CA -0.840 60.366 61.300 -0.157 0.000 1.074 240 I CB 2.183 39.932 38.000 -0.418 0.000 1.258 240 I HN 0.678 nan 8.210 nan 0.000 0.430 241 N N 2.705 121.503 118.700 0.163 0.000 2.405 241 N HA 0.511 5.253 4.740 0.003 0.000 0.285 241 N C -1.652 174.055 175.510 0.328 0.000 1.262 241 N CA -0.675 52.508 53.050 0.222 0.000 0.773 241 N CB 2.548 41.069 38.487 0.057 0.000 1.490 241 N HN 0.923 nan 8.380 nan 0.000 0.486 242 H N -0.949 118.117 119.070 -0.008 0.000 3.029 242 H HA 0.398 4.956 4.556 0.003 0.000 0.358 242 H C -1.673 173.462 175.328 -0.322 0.000 1.129 242 H CA -0.130 55.784 56.048 -0.224 0.000 1.230 242 H CB 2.112 31.559 29.762 -0.524 0.000 1.827 242 H HN 0.566 nan 8.280 nan 0.000 0.530 243 T N 4.586 118.679 114.554 -0.768 0.000 2.807 243 T HA 0.334 4.686 4.350 0.003 0.000 0.279 243 T C -1.118 173.148 174.700 -0.723 0.000 0.993 243 T CA -0.423 61.356 62.100 -0.535 0.000 0.970 243 T CB 0.380 69.071 68.868 -0.295 0.000 0.950 243 T HN 0.366 nan 8.240 nan 0.000 0.441 244 Y N 1.035 121.168 120.300 -0.279 0.000 2.446 244 Y HA 0.485 5.037 4.550 0.003 0.000 0.338 244 Y C 0.319 176.130 175.900 -0.149 0.000 1.055 244 Y CA -0.961 56.963 58.100 -0.293 0.000 1.101 244 Y CB 1.379 39.360 38.460 -0.798 0.000 1.221 244 Y HN 0.678 nan 8.280 nan 0.000 0.460 245 H N 2.581 121.734 119.070 0.138 0.000 2.481 245 H HA 0.516 5.073 4.556 0.003 0.000 0.333 245 H C -1.773 173.704 175.328 0.248 0.000 1.066 245 H CA -0.807 55.326 56.048 0.142 0.000 1.209 245 H CB 1.162 30.980 29.762 0.093 0.000 1.445 245 H HN 0.556 nan 8.280 nan 0.000 0.488 246 L N 4.992 125.948 121.223 -0.445 0.000 2.313 246 L HA 0.387 4.729 4.340 0.003 0.000 0.283 246 L C -1.111 175.626 176.870 -0.222 0.000 1.013 246 L CA -0.266 54.513 54.840 -0.101 0.000 0.816 246 L CB 1.415 43.553 42.059 0.132 0.000 1.236 246 L HN 0.704 nan 8.230 nan 0.000 0.419 247 D N 4.136 124.554 120.400 0.030 0.000 2.408 247 D HA 0.312 4.954 4.640 0.003 0.000 0.243 247 D C -1.004 175.334 176.300 0.063 0.000 1.075 247 D CA -0.130 53.925 54.000 0.091 0.000 0.832 247 D CB 2.481 43.382 40.800 0.169 0.000 1.162 247 D HN 0.250 nan 8.370 nan 0.000 0.515 248 V N 3.944 123.886 119.914 0.046 0.000 2.334 248 V HA 0.147 4.269 4.120 0.003 0.000 0.267 248 V C 0.879 176.993 176.094 0.033 0.000 1.040 248 V CA -0.578 61.739 62.300 0.029 0.000 0.866 248 V CB 1.282 33.118 31.823 0.021 0.000 1.019 248 V HN 0.287 nan 8.190 nan 0.000 0.468 249 V N 0.000 119.931 119.914 0.028 0.000 2.409 249 V HA 0.000 4.122 4.120 0.003 0.000 0.244 249 V CA 0.000 62.315 62.300 0.025 0.000 1.235 249 V CB 0.000 31.835 31.823 0.021 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556