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 1yfn_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSQLTPRRPY LLRAFYEWLL DNQLTPHLVV DVTLPGVQVP MEYARDGQIV DATA SEQUENCE LNIAPRAVGN LELANDEVRF NARFGGIPRQ VSVPLAAVLA IYARENGAGT DATA SEQUENCE MFEPEAAYD 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 3 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 4 S N 0.349 116.033 115.700 -0.026 0.000 2.547 4 S HA -0.174 4.288 4.470 -0.013 0.000 0.235 4 S C 1.079 175.660 174.600 -0.032 0.000 0.980 4 S CA 1.140 59.322 58.200 -0.030 0.000 0.941 4 S CB -0.032 63.154 63.200 -0.023 0.000 0.763 4 S HN 0.749 nan 8.310 nan 0.000 0.532 5 Q N 0.467 120.251 119.800 -0.027 0.000 2.389 5 Q HA 0.204 4.537 4.340 -0.013 0.000 0.204 5 Q C 0.164 176.146 176.000 -0.029 0.000 0.944 5 Q CA -0.053 55.735 55.803 -0.025 0.000 0.908 5 Q CB -0.095 28.632 28.738 -0.019 0.000 1.002 5 Q HN 0.599 nan 8.270 nan 0.000 0.493 6 L N 2.540 123.741 121.223 -0.038 0.000 2.461 6 L HA 0.099 4.431 4.340 -0.013 0.000 0.272 6 L C 0.834 177.675 176.870 -0.049 0.000 1.197 6 L CA -0.227 54.587 54.840 -0.045 0.000 0.836 6 L CB 0.416 42.442 42.059 -0.055 0.000 1.105 6 L HN 0.185 nan 8.230 nan 0.000 0.477 7 T N 0.095 114.627 114.554 -0.037 0.000 2.813 7 T HA 0.301 4.644 4.350 -0.013 0.000 0.297 7 T C -2.074 172.599 174.700 -0.044 0.000 1.036 7 T CA -1.365 60.723 62.100 -0.020 0.000 1.044 7 T CB 0.507 69.399 68.868 0.041 0.000 0.993 7 T HN 0.452 nan 8.240 nan 0.000 0.535 8 P HA 0.265 nan 4.420 nan 0.000 0.271 8 P C 0.234 177.552 177.300 0.030 0.000 1.218 8 P CA -0.569 62.457 63.100 -0.124 0.000 0.780 8 P CB 0.961 32.448 31.700 -0.356 0.000 0.901 9 R N 1.118 121.624 120.500 0.010 0.000 2.200 9 R HA 0.028 4.361 4.340 -0.013 0.000 0.208 9 R C 2.383 178.787 176.300 0.175 0.000 1.033 9 R CA 0.239 56.397 56.100 0.097 0.000 1.000 9 R CB -0.213 30.105 30.300 0.030 0.000 0.906 9 R HN 0.484 nan 8.270 nan 0.000 0.462 10 R N 1.511 122.045 120.500 0.056 0.000 2.133 10 R HA -0.165 4.168 4.340 -0.013 0.000 0.245 10 R C -0.844 175.353 176.300 -0.171 0.000 1.137 10 R CA 2.056 58.083 56.100 -0.122 0.000 0.947 10 R CB -0.991 29.247 30.300 -0.104 0.000 0.865 10 R HN 0.115 nan 8.270 nan 0.000 0.437 11 P HA -0.152 nan 4.420 nan 0.000 0.216 11 P C 0.524 177.725 177.300 -0.166 0.000 1.150 11 P CA 1.469 64.465 63.100 -0.173 0.000 0.837 11 P CB -0.143 31.407 31.700 -0.250 0.000 0.786 12 Y N -0.989 119.310 120.300 -0.001 0.000 2.263 12 Y HA -0.055 4.494 4.550 -0.002 0.000 0.292 12 Y C 2.360 178.323 175.900 0.105 0.000 1.130 12 Y CA 0.806 58.931 58.100 0.043 0.000 1.179 12 Y CB -1.328 37.152 38.460 0.034 0.000 0.998 12 Y HN -0.151 nan 8.280 nan 0.000 0.532 13 L N -1.141 120.255 121.223 0.288 0.000 2.109 13 L HA -0.175 4.157 4.340 -0.013 0.000 0.207 13 L C 2.306 179.497 176.870 0.534 0.000 1.086 13 L CA 0.541 55.631 54.840 0.416 0.000 0.760 13 L CB -0.519 41.817 42.059 0.462 0.000 0.910 13 L HN 0.241 nan 8.230 nan 0.000 0.437 14 L N 0.196 121.596 121.223 0.295 0.000 1.994 14 L HA -0.200 4.132 4.340 -0.013 0.000 0.208 14 L C 2.717 179.784 176.870 0.328 0.000 1.071 14 L CA 1.807 56.855 54.840 0.346 0.000 0.745 14 L CB -0.564 41.512 42.059 0.028 0.000 0.892 14 L HN 0.102 nan 8.230 nan 0.000 0.431 15 R N -0.756 119.854 120.500 0.184 0.000 2.096 15 R HA -0.088 4.244 4.340 -0.013 0.000 0.235 15 R C 2.206 178.679 176.300 0.288 0.000 1.127 15 R CA 1.157 57.365 56.100 0.180 0.000 0.968 15 R CB -0.589 29.745 30.300 0.057 0.000 0.861 15 R HN 0.531 nan 8.270 nan 0.000 0.440 16 A N 0.685 123.666 122.820 0.268 0.000 1.877 16 A HA -0.151 4.161 4.320 -0.013 0.000 0.216 16 A C 1.884 179.583 177.584 0.191 0.000 1.186 16 A CA 1.212 53.362 52.037 0.188 0.000 0.620 16 A CB -0.594 18.475 19.000 0.115 0.000 0.822 16 A HN 0.207 nan 8.150 nan 0.000 0.443 17 F N -1.911 118.206 119.950 0.279 0.000 2.234 17 F HA -0.078 4.438 4.527 -0.017 0.000 0.299 17 F C 2.162 178.185 175.800 0.372 0.000 1.087 17 F CA 1.457 59.666 58.000 0.350 0.000 1.340 17 F CB -0.565 38.601 39.000 0.277 0.000 1.031 17 F HN 0.453 nan 8.300 nan 0.000 0.500 18 Y N 1.270 121.779 120.300 0.348 0.000 2.114 18 Y HA -0.233 4.308 4.550 -0.014 0.000 0.284 18 Y C 2.379 178.373 175.900 0.156 0.000 1.143 18 Y CA 1.819 60.045 58.100 0.211 0.000 1.135 18 Y CB -0.416 38.132 38.460 0.147 0.000 0.980 18 Y HN -0.086 nan 8.280 nan 0.000 0.499 19 E N -0.402 119.927 120.200 0.215 0.000 2.085 19 E HA -0.266 4.076 4.350 -0.013 0.000 0.194 19 E C 1.928 178.559 176.600 0.053 0.000 0.994 19 E CA 1.514 57.951 56.400 0.062 0.000 0.801 19 E CB -1.099 28.697 29.700 0.161 0.000 0.743 19 E HN 0.763 nan 8.360 nan 0.000 0.453 20 W N 1.759 123.023 121.300 -0.060 0.000 2.355 20 W HA -0.141 4.518 4.660 -0.002 0.000 0.309 20 W C 2.010 178.490 176.519 -0.065 0.000 1.206 20 W CA 1.322 58.614 57.345 -0.088 0.000 1.284 20 W CB -0.542 28.815 29.460 -0.171 0.000 1.145 20 W HN -0.028 nan 8.180 nan 0.000 0.502 21 L N 0.020 121.165 121.223 -0.130 0.000 2.017 21 L HA -0.250 4.082 4.340 -0.013 0.000 0.208 21 L C 2.597 179.280 176.870 -0.311 0.000 1.073 21 L CA 1.333 55.974 54.840 -0.332 0.000 0.745 21 L CB -1.077 40.941 42.059 -0.067 0.000 0.894 21 L HN 0.038 nan 8.230 nan 0.000 0.432 22 L N -0.487 120.566 121.223 -0.283 0.000 2.083 22 L HA -0.218 4.114 4.340 -0.013 0.000 0.209 22 L C 1.992 178.733 176.870 -0.214 0.000 1.083 22 L CA 0.982 55.655 54.840 -0.278 0.000 0.752 22 L CB -0.571 41.255 42.059 -0.387 0.000 0.899 22 L HN 0.290 nan 8.230 nan 0.000 0.433 23 D N -0.318 119.964 120.400 -0.197 0.000 2.310 23 D HA -0.110 4.522 4.640 -0.013 0.000 0.212 23 D C 1.418 177.607 176.300 -0.185 0.000 0.965 23 D CA 0.791 54.704 54.000 -0.146 0.000 0.879 23 D CB -0.112 40.643 40.800 -0.076 0.000 0.921 23 D HN 0.268 nan 8.370 nan 0.000 0.510 24 N N 0.678 119.202 118.700 -0.293 0.000 2.235 24 N HA 0.011 4.744 4.740 -0.013 0.000 0.209 24 N C -0.277 175.103 175.510 -0.218 0.000 1.122 24 N CA 0.044 52.916 53.050 -0.296 0.000 0.845 24 N CB 0.524 38.709 38.487 -0.503 0.000 1.004 24 N HN 0.191 nan 8.380 nan 0.000 0.499 25 Q N 0.228 119.919 119.800 -0.182 0.000 2.453 25 Q HA -0.179 4.153 4.340 -0.013 0.000 0.294 25 Q C -0.615 175.307 176.000 -0.131 0.000 1.295 25 Q CA 0.650 56.371 55.803 -0.136 0.000 0.853 25 Q CB -1.562 27.116 28.738 -0.101 0.000 1.193 25 Q HN 0.443 nan 8.270 nan 0.000 0.461 26 L N -0.740 120.387 121.223 -0.160 0.000 2.335 26 L HA 0.530 4.863 4.340 -0.013 0.000 0.268 26 L C 0.641 177.466 176.870 -0.075 0.000 1.016 26 L CA -0.833 53.935 54.840 -0.120 0.000 0.805 26 L CB 1.466 43.430 42.059 -0.158 0.000 1.311 26 L HN -0.117 nan 8.230 nan 0.000 0.456 27 T N 2.040 116.593 114.554 -0.003 0.000 2.947 27 T HA 0.281 4.623 4.350 -0.013 0.000 0.337 27 T C -2.524 172.294 174.700 0.196 0.000 1.139 27 T CA -1.203 60.939 62.100 0.070 0.000 0.992 27 T CB 0.647 69.596 68.868 0.135 0.000 1.043 27 T HN 0.303 nan 8.240 nan 0.000 0.498 28 P HA 0.182 nan 4.420 nan 0.000 0.267 28 P C -0.785 176.626 177.300 0.185 0.000 1.205 28 P CA -0.141 63.070 63.100 0.186 0.000 0.765 28 P CB 0.549 32.344 31.700 0.158 0.000 0.828 29 H N 1.304 120.435 119.070 0.102 0.000 2.637 29 H HA 0.501 5.049 4.556 -0.013 0.000 0.363 29 H C -0.053 175.343 175.328 0.115 0.000 1.131 29 H CA -0.646 55.461 56.048 0.099 0.000 1.183 29 H CB 1.310 31.136 29.762 0.106 0.000 1.637 29 H HN 0.234 nan 8.280 nan 0.000 0.531 30 L N 2.522 123.860 121.223 0.191 0.000 2.322 30 L HA 0.497 4.830 4.340 -0.013 0.000 0.279 30 L C -0.512 176.470 176.870 0.188 0.000 1.036 30 L CA -1.161 53.781 54.840 0.171 0.000 0.807 30 L CB 1.630 43.787 42.059 0.164 0.000 1.226 30 L HN 0.273 nan 8.230 nan 0.000 0.433 31 V N 3.827 123.836 119.914 0.158 0.000 2.370 31 V HA 0.409 4.521 4.120 -0.013 0.000 0.283 31 V C 0.001 176.173 176.094 0.131 0.000 1.023 31 V CA -0.514 61.880 62.300 0.157 0.000 0.857 31 V CB 1.935 33.856 31.823 0.164 0.000 0.985 31 V HN 0.423 nan 8.190 nan 0.000 0.443 32 V N 3.409 123.397 119.914 0.122 0.000 2.604 32 V HA 0.423 4.535 4.120 -0.013 0.000 0.305 32 V C -0.462 175.674 176.094 0.069 0.000 1.043 32 V CA -0.685 61.671 62.300 0.092 0.000 0.888 32 V CB 2.272 34.151 31.823 0.093 0.000 0.995 32 V HN 0.876 nan 8.190 nan 0.000 0.429 33 D N 3.041 123.468 120.400 0.046 0.000 2.411 33 D HA 0.148 4.780 4.640 -0.013 0.000 0.225 33 D C 0.870 177.180 176.300 0.017 0.000 1.156 33 D CA -0.242 53.777 54.000 0.032 0.000 0.874 33 D CB 1.722 42.536 40.800 0.023 0.000 1.034 33 D HN 0.422 nan 8.370 nan 0.000 0.502 34 V N 1.901 121.827 119.914 0.021 0.000 3.510 34 V HA 0.008 4.120 4.120 -0.013 0.000 0.270 34 V C 1.484 177.576 176.094 -0.002 0.000 1.201 34 V CA 0.770 63.074 62.300 0.007 0.000 1.166 34 V CB -0.556 31.275 31.823 0.012 0.000 0.825 34 V HN 0.390 nan 8.190 nan 0.000 0.484 35 T N 1.483 116.038 114.554 0.002 0.000 3.043 35 T HA 0.300 4.642 4.350 -0.013 0.000 0.263 35 T C 0.818 175.513 174.700 -0.007 0.000 1.094 35 T CA 0.440 62.540 62.100 -0.001 0.000 1.127 35 T CB -0.306 68.566 68.868 0.006 0.000 0.905 35 T HN 0.438 nan 8.240 nan 0.000 0.490 36 L N 1.985 123.200 121.223 -0.013 0.000 2.452 36 L HA 0.283 4.615 4.340 -0.013 0.000 0.267 36 L C -2.196 174.657 176.870 -0.027 0.000 1.188 36 L CA -2.177 52.651 54.840 -0.021 0.000 0.821 36 L CB -0.393 41.645 42.059 -0.035 0.000 1.102 36 L HN -0.105 nan 8.230 nan 0.000 0.470 37 P HA 0.068 nan 4.420 nan 0.000 0.266 37 P C 0.744 178.021 177.300 -0.038 0.000 1.195 37 P CA 0.697 63.781 63.100 -0.027 0.000 0.768 37 P CB 0.752 32.440 31.700 -0.019 0.000 0.838 38 G N 0.838 109.615 108.800 -0.039 0.000 2.253 38 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.251 38 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.251 38 G C 0.172 175.037 174.900 -0.058 0.000 0.998 38 G CA -0.026 45.045 45.100 -0.048 0.000 0.621 38 G HN 0.554 nan 8.290 nan 0.000 0.524 39 V N 2.219 122.099 119.914 -0.056 0.000 2.529 39 V HA 0.350 4.463 4.120 -0.013 0.000 0.292 39 V C 0.294 176.345 176.094 -0.072 0.000 1.028 39 V CA 0.574 62.837 62.300 -0.062 0.000 1.074 39 V CB 1.480 33.275 31.823 -0.047 0.000 0.958 39 V HN 0.407 nan 8.190 nan 0.000 0.481 40 Q N 4.521 124.264 119.800 -0.096 0.000 2.558 40 Q HA 0.519 4.852 4.340 -0.013 0.000 0.252 40 Q C -0.755 175.151 176.000 -0.158 0.000 1.015 40 Q CA -0.229 55.504 55.803 -0.117 0.000 0.720 40 Q CB 1.946 30.611 28.738 -0.121 0.000 1.215 40 Q HN 0.744 nan 8.270 nan 0.000 0.500 41 V N -0.665 119.156 119.914 -0.154 0.000 3.130 41 V HA 0.729 4.842 4.120 -0.013 0.000 0.310 41 V C -2.787 173.155 176.094 -0.253 0.000 1.158 41 V CA -2.789 59.381 62.300 -0.217 0.000 1.029 41 V CB 2.002 33.751 31.823 -0.123 0.000 1.057 41 V HN 0.300 nan 8.190 nan 0.000 0.436 42 P HA 0.299 nan 4.420 nan 0.000 0.271 42 P C 0.897 178.118 177.300 -0.130 0.000 1.380 42 P CA -0.237 62.642 63.100 -0.368 0.000 0.992 42 P CB 0.357 31.600 31.700 -0.762 0.000 1.230 43 M N 2.140 121.699 119.600 -0.068 0.000 2.337 43 M HA -0.185 4.288 4.480 -0.013 0.000 0.261 43 M C 1.694 178.019 176.300 0.042 0.000 1.067 43 M CA 1.597 56.892 55.300 -0.007 0.000 1.074 43 M CB -1.100 31.490 32.600 -0.016 0.000 1.395 43 M HN 0.437 nan 8.290 nan 0.000 0.431 44 E N -0.981 119.261 120.200 0.070 0.000 2.209 44 E HA -0.226 4.116 4.350 -0.013 0.000 0.196 44 E C 0.956 177.631 176.600 0.125 0.000 0.993 44 E CA 1.369 57.832 56.400 0.106 0.000 0.819 44 E CB -0.510 29.288 29.700 0.163 0.000 0.745 44 E HN 0.482 nan 8.360 nan 0.000 0.477 45 Y N 0.810 121.117 120.300 0.011 0.000 2.458 45 Y HA 0.417 4.960 4.550 -0.013 0.000 0.256 45 Y C 0.812 176.755 175.900 0.072 0.000 1.159 45 Y CA -0.207 57.941 58.100 0.081 0.000 1.261 45 Y CB 0.630 39.205 38.460 0.192 0.000 1.119 45 Y HN 0.099 nan 8.280 nan 0.000 0.524 46 A N 0.697 123.600 122.820 0.139 0.000 2.303 46 A HA 0.818 5.130 4.320 -0.013 0.000 0.317 46 A C -0.147 177.467 177.584 0.050 0.000 1.149 46 A CA -0.588 51.505 52.037 0.093 0.000 0.822 46 A CB 0.766 19.804 19.000 0.064 0.000 1.131 46 A HN 0.075 nan 8.150 nan 0.000 0.493 47 R N 1.422 121.950 120.500 0.047 0.000 2.574 47 R HA 0.319 4.651 4.340 -0.013 0.000 0.288 47 R C -1.345 174.972 176.300 0.028 0.000 1.004 47 R CA -0.574 55.542 56.100 0.027 0.000 0.895 47 R CB 1.372 31.684 30.300 0.021 0.000 1.191 47 R HN 0.854 nan 8.270 nan 0.000 0.444 48 D N 1.530 121.941 120.400 0.019 0.000 2.692 48 D HA -0.191 4.442 4.640 -0.013 0.000 0.233 48 D C 0.775 177.089 176.300 0.024 0.000 1.172 48 D CA 1.868 55.879 54.000 0.019 0.000 0.636 48 D CB -0.852 39.959 40.800 0.018 0.000 1.028 48 D HN 1.027 nan 8.370 nan 0.000 0.419 49 G N -0.379 108.435 108.800 0.024 0.000 2.160 49 G HA2 -0.334 3.618 3.960 -0.013 0.000 0.251 49 G HA3 -0.334 3.618 3.960 -0.013 0.000 0.251 49 G C 0.136 175.057 174.900 0.035 0.000 1.008 49 G CA 0.786 45.901 45.100 0.025 0.000 0.724 49 G HN 0.553 nan 8.290 nan 0.000 0.514 50 Q N -1.321 118.507 119.800 0.047 0.000 2.456 50 Q HA 0.814 5.147 4.340 -0.013 0.000 0.284 50 Q C -0.782 175.269 176.000 0.085 0.000 1.061 50 Q CA -0.852 54.990 55.803 0.064 0.000 0.799 50 Q CB 2.938 31.716 28.738 0.066 0.000 1.445 50 Q HN 0.407 nan 8.270 nan 0.000 0.411 51 I N 0.361 120.996 120.570 0.109 0.000 2.913 51 I HA 0.496 4.659 4.170 -0.013 0.000 0.302 51 I C -1.696 174.526 176.117 0.176 0.000 1.246 51 I CA -0.996 60.395 61.300 0.153 0.000 1.010 51 I CB 2.245 40.343 38.000 0.164 0.000 1.259 51 I HN 0.399 nan 8.210 nan 0.000 0.434 52 V N 7.040 127.082 119.914 0.213 0.000 2.448 52 V HA 0.515 4.627 4.120 -0.013 0.000 0.295 52 V C -0.482 175.770 176.094 0.264 0.000 1.025 52 V CA -0.461 61.980 62.300 0.235 0.000 0.859 52 V CB 1.640 33.602 31.823 0.232 0.000 0.988 52 V HN 0.437 nan 8.190 nan 0.000 0.431 53 L N 4.073 125.433 121.223 0.229 0.000 2.362 53 L HA 0.570 4.902 4.340 -0.013 0.000 0.275 53 L C -0.112 176.688 176.870 -0.117 0.000 0.998 53 L CA -0.608 54.325 54.840 0.156 0.000 0.820 53 L CB 1.939 44.178 42.059 0.300 0.000 1.270 53 L HN 0.520 nan 8.230 nan 0.000 0.415 54 N N 3.838 122.322 118.700 -0.359 0.000 2.408 54 N HA 0.237 4.969 4.740 -0.013 0.000 0.257 54 N C 0.158 175.357 175.510 -0.519 0.000 1.064 54 N CA -0.296 52.274 53.050 -0.801 0.000 0.952 54 N CB 0.981 39.088 38.487 -0.632 0.000 1.093 54 N HN 0.668 nan 8.380 nan 0.000 0.490 55 I N 0.584 120.907 120.570 -0.412 0.000 3.914 55 I HA 0.473 4.635 4.170 -0.013 0.000 0.333 55 I C 0.555 176.591 176.117 -0.135 0.000 1.449 55 I CA -0.810 60.261 61.300 -0.382 0.000 1.135 55 I CB 0.214 38.037 38.000 -0.294 0.000 1.073 55 I HN 0.246 nan 8.210 nan 0.000 0.401 56 A N 2.977 125.710 122.820 -0.145 0.000 2.425 56 A HA 0.380 4.692 4.320 -0.013 0.000 0.242 56 A C -0.926 176.616 177.584 -0.071 0.000 1.077 56 A CA -0.980 51.016 52.037 -0.069 0.000 0.781 56 A CB -0.266 18.683 19.000 -0.085 0.000 1.020 56 A HN 0.258 nan 8.150 nan 0.000 0.494 57 P HA -0.212 nan 4.420 nan 0.000 0.217 57 P C 0.975 178.247 177.300 -0.047 0.000 1.151 57 P CA 1.458 64.544 63.100 -0.023 0.000 0.849 57 P CB 0.043 31.739 31.700 -0.007 0.000 0.787 58 R N -0.553 119.914 120.500 -0.055 0.000 2.280 58 R HA 0.137 4.470 4.340 -0.013 0.000 0.207 58 R C 2.118 178.375 176.300 -0.072 0.000 1.043 58 R CA 0.986 57.054 56.100 -0.052 0.000 1.006 58 R CB -0.375 29.898 30.300 -0.044 0.000 0.885 58 R HN 0.185 nan 8.270 nan 0.000 0.467 59 A N 0.201 122.955 122.820 -0.109 0.000 2.390 59 A HA 0.217 4.529 4.320 -0.013 0.000 0.232 59 A C 0.480 177.960 177.584 -0.172 0.000 1.233 59 A CA -0.088 51.859 52.037 -0.150 0.000 0.907 59 A CB 0.516 19.397 19.000 -0.198 0.000 0.967 59 A HN 0.085 nan 8.150 nan 0.000 0.512 60 V N -4.663 115.161 119.914 -0.149 0.000 3.159 60 V HA 0.953 5.066 4.120 -0.013 0.000 0.308 60 V C -0.207 175.875 176.094 -0.020 0.000 1.190 60 V CA -0.248 61.983 62.300 -0.115 0.000 1.037 60 V CB 1.330 32.943 31.823 -0.350 0.000 1.060 60 V HN 0.578 nan 8.190 nan 0.000 0.437 61 G N 0.150 108.988 108.800 0.065 0.000 2.571 61 G HA2 0.523 4.475 3.960 -0.013 0.000 0.304 61 G HA3 0.523 4.475 3.960 -0.013 0.000 0.304 61 G C -0.243 174.714 174.900 0.096 0.000 1.314 61 G CA -0.369 44.767 45.100 0.061 0.000 0.975 61 G HN 1.763 nan 8.290 nan 0.000 0.485 62 N N -1.419 117.318 118.700 0.062 0.000 2.727 62 N HA -0.180 4.553 4.740 -0.013 0.000 0.249 62 N C -0.071 175.490 175.510 0.084 0.000 1.048 62 N CA 0.446 53.532 53.050 0.061 0.000 0.714 62 N CB -1.056 37.464 38.487 0.054 0.000 0.959 62 N HN 0.658 nan 8.380 nan 0.000 0.544 63 L N 0.797 122.064 121.223 0.073 0.000 2.455 63 L HA 0.355 4.688 4.340 -0.013 0.000 0.272 63 L C 0.431 177.311 176.870 0.017 0.000 1.174 63 L CA 0.550 55.432 54.840 0.069 0.000 0.869 63 L CB 0.607 42.652 42.059 -0.024 0.000 1.130 63 L HN 0.258 nan 8.230 nan 0.000 0.474 64 E N 4.971 125.185 120.200 0.024 0.000 2.265 64 E HA 0.339 4.682 4.350 -0.013 0.000 0.262 64 E C -1.514 175.056 176.600 -0.050 0.000 0.889 64 E CA -0.504 55.883 56.400 -0.023 0.000 0.789 64 E CB 1.000 30.694 29.700 -0.010 0.000 1.221 64 E HN 0.701 nan 8.360 nan 0.000 0.414 65 L N 4.138 125.294 121.223 -0.110 0.000 2.494 65 L HA 0.513 4.845 4.340 -0.013 0.000 0.251 65 L C 0.283 177.079 176.870 -0.125 0.000 1.119 65 L CA -0.463 54.294 54.840 -0.138 0.000 1.026 65 L CB 0.594 42.513 42.059 -0.232 0.000 1.370 65 L HN 0.495 nan 8.230 nan 0.000 0.426 66 A N 1.010 123.771 122.820 -0.098 0.000 2.240 66 A HA 0.348 4.660 4.320 -0.013 0.000 0.292 66 A C 0.896 178.403 177.584 -0.127 0.000 1.121 66 A CA -0.409 51.567 52.037 -0.102 0.000 0.851 66 A CB 0.463 19.422 19.000 -0.068 0.000 1.167 66 A HN 0.544 nan 8.150 nan 0.000 0.503 67 N N 0.302 118.927 118.700 -0.125 0.000 2.270 67 N HA -0.112 4.621 4.740 -0.013 0.000 0.181 67 N C 1.139 176.620 175.510 -0.048 0.000 1.016 67 N CA 1.600 54.578 53.050 -0.120 0.000 0.870 67 N CB -0.124 38.306 38.487 -0.096 0.000 0.979 67 N HN 0.785 nan 8.380 nan 0.000 0.431 68 D N -0.054 120.323 120.400 -0.038 0.000 2.240 68 D HA -0.061 4.571 4.640 -0.013 0.000 0.206 68 D C 0.383 176.649 176.300 -0.056 0.000 0.963 68 D CA 0.702 54.688 54.000 -0.024 0.000 0.863 68 D CB 0.191 40.981 40.800 -0.017 0.000 0.973 68 D HN 0.542 nan 8.370 nan 0.000 0.501 69 E N -1.005 119.157 120.200 -0.063 0.000 2.416 69 E HA 0.481 4.824 4.350 -0.013 0.000 0.280 69 E C -1.605 174.962 176.600 -0.056 0.000 1.055 69 E CA -1.075 55.284 56.400 -0.069 0.000 0.825 69 E CB 1.731 31.392 29.700 -0.065 0.000 1.312 69 E HN -0.165 nan 8.360 nan 0.000 0.452 70 V N 1.250 121.142 119.914 -0.037 0.000 2.398 70 V HA 0.537 4.649 4.120 -0.013 0.000 0.286 70 V C -0.248 175.857 176.094 0.018 0.000 1.026 70 V CA -0.498 61.811 62.300 0.016 0.000 0.868 70 V CB 1.116 32.985 31.823 0.077 0.000 0.982 70 V HN 0.538 nan 8.190 nan 0.000 0.443 71 R N 4.731 125.260 120.500 0.049 0.000 2.744 71 R HA 0.851 5.184 4.340 -0.013 0.000 0.279 71 R C -1.365 175.009 176.300 0.123 0.000 0.977 71 R CA -0.551 55.529 56.100 -0.032 0.000 0.906 71 R CB 2.607 32.879 30.300 -0.047 0.000 1.197 71 R HN 0.709 nan 8.270 nan 0.000 0.463 72 F N -1.747 118.195 119.950 -0.013 0.000 2.878 72 F HA 0.420 4.939 4.527 -0.013 0.000 0.322 72 F C -1.915 173.896 175.800 0.017 0.000 1.154 72 F CA -1.338 56.658 58.000 -0.006 0.000 0.896 72 F CB 1.034 40.026 39.000 -0.013 0.000 1.313 72 F HN 0.215 nan 8.300 nan 0.000 0.451 73 N N 1.089 119.964 118.700 0.290 0.000 2.370 73 N HA 0.848 5.581 4.740 -0.013 0.000 0.303 73 N C -1.101 174.613 175.510 0.340 0.000 1.103 73 N CA -0.335 52.832 53.050 0.194 0.000 0.848 73 N CB 2.095 40.648 38.487 0.109 0.000 1.235 73 N HN 1.089 nan 8.380 nan 0.000 0.496 74 A N 1.053 124.044 122.820 0.286 0.000 2.599 74 A HA 0.628 4.941 4.320 -0.013 0.000 0.290 74 A C -1.152 176.462 177.584 0.051 0.000 1.101 74 A CA -0.771 51.353 52.037 0.145 0.000 0.674 74 A CB 1.489 20.570 19.000 0.136 0.000 1.277 74 A HN 0.573 nan 8.150 nan 0.000 0.419 75 R N 0.020 120.425 120.500 -0.158 0.000 2.295 75 R HA 0.559 4.891 4.340 -0.013 0.000 0.324 75 R C -1.885 174.207 176.300 -0.346 0.000 0.968 75 R CA -0.045 55.992 56.100 -0.106 0.000 0.837 75 R CB 0.931 31.192 30.300 -0.065 0.000 1.133 75 R HN 0.461 nan 8.270 nan 0.000 0.450 76 F N 1.060 120.908 119.950 -0.169 0.000 2.382 76 F HA 0.311 4.830 4.527 -0.013 0.000 0.361 76 F C 1.182 176.909 175.800 -0.121 0.000 1.109 76 F CA -0.770 57.002 58.000 -0.380 0.000 1.031 76 F CB 1.900 40.463 39.000 -0.728 0.000 1.234 76 F HN 0.880 nan 8.300 nan 0.000 0.445 77 G N 1.608 110.504 108.800 0.160 0.000 2.221 77 G HA2 0.046 3.998 3.960 -0.013 0.000 0.265 77 G HA3 0.046 3.998 3.960 -0.013 0.000 0.265 77 G C 1.136 176.110 174.900 0.123 0.000 1.041 77 G CA 0.442 45.673 45.100 0.218 0.000 0.807 77 G HN 1.739 nan 8.290 nan 0.000 0.502 78 G N -1.096 107.748 108.800 0.074 0.000 2.268 78 G HA2 -0.244 3.709 3.960 -0.013 0.000 0.240 78 G HA3 -0.244 3.709 3.960 -0.013 0.000 0.240 78 G C 0.598 175.532 174.900 0.057 0.000 1.010 78 G CA 0.491 45.623 45.100 0.053 0.000 0.618 78 G HN 1.790 nan 8.290 nan 0.000 0.516 79 I N 4.152 124.771 120.570 0.082 0.000 2.325 79 I HA 0.429 4.592 4.170 -0.013 0.000 0.291 79 I C -1.844 174.337 176.117 0.105 0.000 1.019 79 I CA -2.715 58.633 61.300 0.079 0.000 1.302 79 I CB 1.499 39.544 38.000 0.075 0.000 1.401 79 I HN -0.021 nan 8.210 nan 0.000 0.485 80 P HA 0.211 nan 4.420 nan 0.000 0.271 80 P C -1.225 176.132 177.300 0.095 0.000 1.216 80 P CA -0.280 62.875 63.100 0.093 0.000 0.771 80 P CB 1.183 32.915 31.700 0.054 0.000 0.864 81 R N 1.441 122.027 120.500 0.143 0.000 2.740 81 R HA 0.316 4.648 4.340 -0.013 0.000 0.273 81 R C -0.926 175.390 176.300 0.027 0.000 0.998 81 R CA -0.763 55.366 56.100 0.049 0.000 0.900 81 R CB 1.647 31.912 30.300 -0.060 0.000 1.223 81 R HN 0.430 nan 8.270 nan 0.000 0.466 82 Q N 2.547 122.311 119.800 -0.060 0.000 2.274 82 Q HA 0.519 4.851 4.340 -0.013 0.000 0.256 82 Q C -1.187 174.686 176.000 -0.211 0.000 0.927 82 Q CA -0.643 55.094 55.803 -0.109 0.000 0.939 82 Q CB 1.332 30.017 28.738 -0.088 0.000 1.201 82 Q HN 0.424 nan 8.270 nan 0.000 0.426 83 V N 2.862 122.556 119.914 -0.366 0.000 2.581 83 V HA 0.576 4.689 4.120 -0.013 0.000 0.303 83 V C -0.572 175.256 176.094 -0.443 0.000 1.041 83 V CA -0.597 61.399 62.300 -0.506 0.000 0.907 83 V CB 1.858 33.089 31.823 -0.985 0.000 0.994 83 V HN 0.770 nan 8.190 nan 0.000 0.442 84 S N 3.130 118.657 115.700 -0.289 0.000 2.668 84 S HA 0.713 5.175 4.470 -0.013 0.000 0.277 84 S C -1.387 173.130 174.600 -0.139 0.000 1.170 84 S CA -0.383 57.703 58.200 -0.191 0.000 0.994 84 S CB 1.414 64.531 63.200 -0.138 0.000 1.051 84 S HN 0.488 nan 8.310 nan 0.000 0.484 85 V N 7.373 127.224 119.914 -0.104 0.000 2.482 85 V HA 0.542 4.654 4.120 -0.013 0.000 0.295 85 V C -2.252 173.794 176.094 -0.080 0.000 1.026 85 V CA -1.829 60.427 62.300 -0.074 0.000 0.856 85 V CB 1.959 33.763 31.823 -0.030 0.000 1.001 85 V HN 0.725 nan 8.190 nan 0.000 0.424 86 P HA 0.090 nan 4.420 nan 0.000 0.269 86 P C 0.928 178.111 177.300 -0.194 0.000 1.209 86 P CA -0.178 62.844 63.100 -0.130 0.000 0.776 86 P CB 1.197 32.821 31.700 -0.127 0.000 0.876 87 L N 2.531 123.611 121.223 -0.238 0.000 2.129 87 L HA -0.218 4.114 4.340 -0.013 0.000 0.212 87 L C 2.449 178.952 176.870 -0.611 0.000 1.087 87 L CA 2.348 56.990 54.840 -0.330 0.000 0.757 87 L CB -1.827 40.094 42.059 -0.230 0.000 0.896 87 L HN 0.425 nan 8.230 nan 0.000 0.434 88 A N -0.497 121.802 122.820 -0.868 0.000 1.978 88 A HA -0.112 4.200 4.320 -0.013 0.000 0.220 88 A C 2.297 179.657 177.584 -0.373 0.000 1.170 88 A CA 1.600 53.057 52.037 -0.966 0.000 0.636 88 A CB -0.400 18.226 19.000 -0.624 0.000 0.810 88 A HN 0.424 nan 8.150 nan 0.000 0.448 89 A N -0.832 121.845 122.820 -0.238 0.000 2.218 89 A HA 0.417 4.729 4.320 -0.013 0.000 0.209 89 A C 0.627 178.188 177.584 -0.038 0.000 1.168 89 A CA 0.214 52.191 52.037 -0.100 0.000 0.804 89 A CB -0.176 18.781 19.000 -0.072 0.000 0.834 89 A HN 0.253 nan 8.150 nan 0.000 0.482 90 V N 1.628 121.509 119.914 -0.055 0.000 2.372 90 V HA 0.120 4.232 4.120 -0.013 0.000 0.261 90 V C 1.195 177.388 176.094 0.166 0.000 1.055 90 V CA 0.030 62.364 62.300 0.056 0.000 0.930 90 V CB 0.566 32.410 31.823 0.035 0.000 1.031 90 V HN 0.508 nan 8.190 nan 0.000 0.479 91 L N 3.913 125.238 121.223 0.170 0.000 2.162 91 L HA 0.393 4.725 4.340 -0.013 0.000 0.205 91 L C 1.050 178.006 176.870 0.144 0.000 1.086 91 L CA 1.380 56.325 54.840 0.174 0.000 0.778 91 L CB -0.041 42.079 42.059 0.103 0.000 0.928 91 L HN 0.786 nan 8.230 nan 0.000 0.446 92 A N -0.843 121.985 122.820 0.012 0.000 2.540 92 A HA 0.639 4.952 4.320 -0.013 0.000 0.291 92 A C -1.808 175.512 177.584 -0.440 0.000 1.083 92 A CA -0.415 51.312 52.037 -0.516 0.000 0.650 92 A CB 1.313 19.956 19.000 -0.594 0.000 1.292 92 A HN -0.046 nan 8.150 nan 0.000 0.435 93 I N 0.233 120.312 120.570 -0.819 0.000 2.534 93 I HA 0.746 4.909 4.170 -0.013 0.000 0.288 93 I C -2.046 173.784 176.117 -0.479 0.000 1.077 93 I CA -0.587 60.491 61.300 -0.370 0.000 1.051 93 I CB 1.324 39.284 38.000 -0.065 0.000 1.234 93 I HN 0.705 nan 8.210 nan 0.000 0.425 94 Y N 5.016 125.351 120.300 0.058 0.000 2.562 94 Y HA 0.697 5.239 4.550 -0.012 0.000 0.345 94 Y C 0.184 176.140 175.900 0.095 0.000 1.045 94 Y CA -1.083 57.054 58.100 0.061 0.000 1.028 94 Y CB 2.013 40.479 38.460 0.010 0.000 1.297 94 Y HN 0.596 nan 8.280 nan 0.000 0.463 95 A N 2.036 125.004 122.820 0.246 0.000 2.363 95 A HA 0.320 4.633 4.320 -0.013 0.000 0.270 95 A C 1.255 178.854 177.584 0.025 0.000 1.121 95 A CA -0.449 51.660 52.037 0.121 0.000 0.800 95 A CB 0.641 19.666 19.000 0.042 0.000 1.052 95 A HN 1.037 nan 8.150 nan 0.000 0.493 96 R N 1.063 121.528 120.500 -0.057 0.000 2.092 96 R HA -0.137 4.196 4.340 -0.013 0.000 0.231 96 R C 1.653 177.884 176.300 -0.115 0.000 1.119 96 R CA 1.812 57.779 56.100 -0.223 0.000 0.970 96 R CB -0.048 30.047 30.300 -0.341 0.000 0.864 96 R HN 0.907 nan 8.270 nan 0.000 0.440 97 E N 0.736 120.897 120.200 -0.065 0.000 2.150 97 E HA -0.178 4.164 4.350 -0.013 0.000 0.193 97 E C 0.416 176.986 176.600 -0.049 0.000 0.985 97 E CA 1.569 57.937 56.400 -0.054 0.000 0.814 97 E CB -0.241 29.431 29.700 -0.046 0.000 0.752 97 E HN 0.625 nan 8.360 nan 0.000 0.466 98 N N -1.629 117.046 118.700 -0.041 0.000 2.081 98 N HA 0.159 4.891 4.740 -0.013 0.000 0.230 98 N C 1.035 176.530 175.510 -0.026 0.000 1.351 98 N CA 0.389 53.420 53.050 -0.031 0.000 0.840 98 N CB 0.637 39.112 38.487 -0.019 0.000 1.189 98 N HN 0.210 nan 8.380 nan 0.000 0.503 99 G N -0.325 108.457 108.800 -0.030 0.000 2.162 99 G HA2 -0.181 3.772 3.960 -0.013 0.000 0.260 99 G HA3 -0.181 3.772 3.960 -0.013 0.000 0.260 99 G C 0.363 175.320 174.900 0.096 0.000 0.976 99 G CA 0.197 45.262 45.100 -0.058 0.000 0.655 99 G HN 0.901 nan 8.290 nan 0.000 0.533 100 A N -0.281 122.634 122.820 0.157 0.000 2.477 100 A HA 0.799 5.111 4.320 -0.013 0.000 0.246 100 A C 1.260 179.119 177.584 0.457 0.000 1.078 100 A CA 1.631 53.844 52.037 0.293 0.000 0.770 100 A CB 0.536 19.664 19.000 0.213 0.000 1.011 100 A HN 2.365 nan 8.150 nan 0.000 0.494 101 G N -0.442 108.682 108.800 0.540 0.000 2.403 101 G HA2 0.513 4.465 3.960 -0.013 0.000 0.223 101 G HA3 0.513 4.465 3.960 -0.013 0.000 0.223 101 G C -0.450 174.393 174.900 -0.096 0.000 1.287 101 G CA 0.349 45.657 45.100 0.347 0.000 0.982 101 G HN 1.679 nan 8.290 nan 0.000 0.471 102 T N -0.381 113.707 114.554 -0.777 0.000 2.886 102 T HA 0.545 4.887 4.350 -0.013 0.000 0.330 102 T C -1.325 172.740 174.700 -1.059 0.000 1.488 102 T CA -0.429 61.185 62.100 -0.810 0.000 1.054 102 T CB 1.467 69.699 68.868 -1.060 0.000 1.348 102 T HN 0.599 nan 8.240 nan 0.000 0.489 103 M N 3.773 123.027 119.600 -0.578 0.000 2.113 103 M HA 0.430 4.902 4.480 -0.013 0.000 0.352 103 M C -0.880 175.202 176.300 -0.364 0.000 1.170 103 M CA -0.528 54.519 55.300 -0.423 0.000 1.053 103 M CB 0.301 32.850 32.600 -0.084 0.000 1.601 103 M HN 0.592 nan 8.290 nan 0.000 0.459 104 F N 2.603 122.475 119.950 -0.130 0.000 2.518 104 F HA 0.071 4.588 4.527 -0.017 0.000 0.359 104 F C 1.454 177.249 175.800 -0.008 0.000 1.118 104 F CA 0.167 58.128 58.000 -0.066 0.000 1.287 104 F CB 0.159 39.145 39.000 -0.023 0.000 1.132 104 F HN 0.438 nan 8.300 nan 0.000 0.587 105 E N 3.886 124.219 120.200 0.221 0.000 2.404 105 E HA 0.087 4.430 4.350 -0.013 0.000 0.261 105 E C -2.055 174.626 176.600 0.136 0.000 1.074 105 E CA -1.337 55.142 56.400 0.132 0.000 0.917 105 E CB -0.029 29.730 29.700 0.099 0.000 0.965 105 E HN 0.262 nan 8.360 nan 0.000 0.433 106 P HA 0.081 nan 4.420 nan 0.000 0.272 106 P C -0.525 176.804 177.300 0.049 0.000 1.223 106 P CA 0.167 63.324 63.100 0.094 0.000 0.784 106 P CB 0.830 32.571 31.700 0.068 0.000 0.923 107 E N 0.432 120.649 120.200 0.028 0.000 2.224 107 E HA 0.327 4.670 4.350 -0.013 0.000 0.265 107 E C 0.704 177.225 176.600 -0.133 0.000 0.878 107 E CA -0.834 55.481 56.400 -0.141 0.000 0.759 107 E CB 2.292 31.703 29.700 -0.481 0.000 1.164 107 E HN 0.395 nan 8.360 nan 0.000 0.414 108 A N 2.935 125.685 122.820 -0.117 0.000 1.948 108 A HA -0.211 4.101 4.320 -0.013 0.000 0.220 108 A C 2.030 179.560 177.584 -0.090 0.000 1.177 108 A CA 2.265 54.258 52.037 -0.074 0.000 0.636 108 A CB -0.384 18.579 19.000 -0.062 0.000 0.815 108 A HN 0.644 nan 8.150 nan 0.000 0.449 109 A N -1.814 120.887 122.820 -0.199 0.000 2.070 109 A HA -0.057 4.256 4.320 -0.013 0.000 0.220 109 A C 1.973 179.544 177.584 -0.021 0.000 1.159 109 A CA 1.368 53.301 52.037 -0.174 0.000 0.656 109 A CB -0.666 18.159 19.000 -0.292 0.000 0.800 109 A HN 0.737 nan 8.150 nan 0.000 0.453 110 Y N -1.166 119.135 120.300 0.000 0.000 2.476 110 Y HA 0.026 4.570 4.550 -0.009 0.000 0.283 110 Y C 1.388 177.291 175.900 0.004 0.000 1.109 110 Y CA -0.463 57.637 58.100 -0.000 0.000 1.246 110 Y CB 0.202 38.661 38.460 -0.001 0.000 1.068 110 Y HN 0.259 nan 8.280 nan 0.000 0.552 111 D N 0.000 120.486 120.400 0.143 0.000 6.856 111 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 111 D CA 0.000 54.052 54.000 0.087 0.000 0.868 111 D CB 0.000 40.831 40.800 0.052 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683