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 2bpz_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.319 177.300 0.032 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.730 31.700 0.051 0.000 0.726 2 Q N 0.622 120.443 119.800 0.034 0.000 2.282 2 Q HA 0.708 5.058 4.340 0.016 0.000 0.260 2 Q C -1.069 174.954 176.000 0.038 0.000 0.964 2 Q CA -0.763 55.060 55.803 0.033 0.000 0.880 2 Q CB 1.251 30.011 28.738 0.038 0.000 1.286 2 Q HN 0.403 nan 8.270 nan 0.000 0.445 3 I N 3.271 123.860 120.570 0.033 0.000 2.436 3 I HA 0.297 4.477 4.170 0.016 0.000 0.289 3 I C -0.039 176.097 176.117 0.032 0.000 1.010 3 I CA -0.801 60.520 61.300 0.035 0.000 1.098 3 I CB 2.092 40.104 38.000 0.020 0.000 1.266 3 I HN 0.680 nan 8.210 nan 0.000 0.434 4 T N 3.605 118.195 114.554 0.062 0.000 2.918 4 T HA 0.529 4.888 4.350 0.016 0.000 0.283 4 T C 0.414 175.099 174.700 -0.025 0.000 1.001 4 T CA -0.757 61.372 62.100 0.049 0.000 1.041 4 T CB 1.577 70.584 68.868 0.232 0.000 1.028 4 T HN 0.448 nan 8.240 nan 0.000 0.511 5 L N 0.669 121.766 121.223 -0.210 0.000 2.783 5 L HA 0.300 4.650 4.340 0.016 0.000 0.236 5 L C 0.931 177.629 176.870 -0.286 0.000 1.225 5 L CA -0.532 54.170 54.840 -0.230 0.000 1.026 5 L CB -0.531 41.374 42.059 -0.256 0.000 1.314 5 L HN 0.766 nan 8.230 nan 0.000 0.489 6 W N 0.584 121.879 121.300 -0.009 0.000 2.436 6 W HA -0.065 4.605 4.660 0.016 0.000 0.284 6 W C 1.647 178.161 176.519 -0.009 0.000 1.225 6 W CA 0.180 57.520 57.345 -0.009 0.000 1.271 6 W CB 0.217 29.673 29.460 -0.006 0.000 1.114 6 W HN 0.257 nan 8.180 nan 0.000 0.559 7 Q N 0.279 120.182 119.800 0.172 0.000 2.418 7 Q HA 0.430 4.780 4.340 0.016 0.000 0.276 7 Q C -0.481 175.543 176.000 0.040 0.000 1.081 7 Q CA -1.019 54.844 55.803 0.100 0.000 0.864 7 Q CB 0.659 29.456 28.738 0.098 0.000 1.384 7 Q HN 0.038 nan 8.270 nan 0.000 0.467 8 R N 1.652 122.167 120.500 0.025 0.000 2.401 8 R HA 0.200 4.550 4.340 0.016 0.000 0.299 8 R C -1.792 174.513 176.300 0.008 0.000 1.064 8 R CA -1.283 54.820 56.100 0.005 0.000 1.000 8 R CB 0.203 30.505 30.300 0.003 0.000 0.973 8 R HN 0.432 nan 8.270 nan 0.000 0.438 9 P HA 0.024 nan 4.420 nan 0.000 0.241 9 P C -0.745 176.557 177.300 0.003 0.000 1.760 9 P CA 0.323 63.424 63.100 0.001 0.000 1.081 9 P CB 0.029 31.723 31.700 -0.011 0.000 1.975 10 L N 2.908 124.136 121.223 0.008 0.000 2.312 10 L HA 0.502 4.852 4.340 0.016 0.000 0.281 10 L C 0.917 177.793 176.870 0.011 0.000 1.070 10 L CA -0.913 53.931 54.840 0.007 0.000 0.805 10 L CB 1.636 43.699 42.059 0.007 0.000 1.174 10 L HN 0.095 nan 8.230 nan 0.000 0.434 11 V N -0.770 119.151 119.914 0.011 0.000 3.141 11 V HA 0.630 4.760 4.120 0.016 0.000 0.312 11 V C -0.175 175.927 176.094 0.013 0.000 1.157 11 V CA -0.631 61.679 62.300 0.016 0.000 1.041 11 V CB 1.957 33.793 31.823 0.022 0.000 1.071 11 V HN 0.646 nan 8.190 nan 0.000 0.441 12 T N 3.824 118.387 114.554 0.016 0.000 2.767 12 T HA 0.683 5.043 4.350 0.016 0.000 0.288 12 T C -0.054 174.653 174.700 0.013 0.000 0.963 12 T CA -0.023 62.084 62.100 0.011 0.000 1.019 12 T CB 0.517 69.391 68.868 0.009 0.000 0.923 12 T HN 0.906 nan 8.240 nan 0.000 0.468 13 I N 0.103 120.678 120.570 0.008 0.000 2.750 13 I HA 0.747 4.927 4.170 0.016 0.000 0.308 13 I C -0.496 175.622 176.117 0.001 0.000 1.016 13 I CA -1.159 60.146 61.300 0.008 0.000 1.098 13 I CB 1.960 39.963 38.000 0.005 0.000 1.279 13 I HN 0.360 nan 8.210 nan 0.000 0.454 14 K N 5.661 126.062 120.400 0.001 0.000 2.502 14 K HA 0.602 4.932 4.320 0.016 0.000 0.254 14 K C -1.898 174.697 176.600 -0.008 0.000 0.947 14 K CA -0.628 55.656 56.287 -0.005 0.000 0.834 14 K CB 1.865 34.362 32.500 -0.003 0.000 1.112 14 K HN 0.849 nan 8.250 nan 0.000 0.427 15 I N 3.373 123.934 120.570 -0.016 0.000 2.500 15 I HA 0.344 4.524 4.170 0.016 0.000 0.286 15 I C 0.200 176.298 176.117 -0.030 0.000 1.063 15 I CA 0.141 61.427 61.300 -0.024 0.000 1.062 15 I CB 1.456 39.437 38.000 -0.031 0.000 1.223 15 I HN 0.929 nan 8.210 nan 0.000 0.435 16 G N 4.613 113.396 108.800 -0.028 0.000 2.198 16 G HA2 -0.148 3.822 3.960 0.016 0.000 0.257 16 G HA3 -0.148 3.822 3.960 0.016 0.000 0.257 16 G C 0.973 175.860 174.900 -0.022 0.000 1.042 16 G CA 0.196 45.278 45.100 -0.029 0.000 0.791 16 G HN 1.916 nan 8.290 nan 0.000 0.502 17 G N -1.905 106.885 108.800 -0.016 0.000 2.189 17 G HA2 -0.267 3.703 3.960 0.016 0.000 0.267 17 G HA3 -0.267 3.703 3.960 0.016 0.000 0.267 17 G C 0.261 175.153 174.900 -0.014 0.000 0.975 17 G CA 1.314 46.406 45.100 -0.013 0.000 0.644 17 G HN 1.209 nan 8.290 nan 0.000 0.537 18 Q N -0.574 119.216 119.800 -0.017 0.000 2.309 18 Q HA 0.708 5.058 4.340 0.016 0.000 0.264 18 Q C 0.162 176.154 176.000 -0.014 0.000 1.008 18 Q CA -0.794 54.999 55.803 -0.016 0.000 0.853 18 Q CB 1.860 30.585 28.738 -0.021 0.000 1.314 18 Q HN 0.325 nan 8.270 nan 0.000 0.448 19 L N 2.073 123.289 121.223 -0.011 0.000 2.334 19 L HA 0.508 4.858 4.340 0.016 0.000 0.277 19 L C -0.361 176.503 176.870 -0.010 0.000 1.075 19 L CA -0.357 54.478 54.840 -0.009 0.000 0.804 19 L CB 0.860 42.915 42.059 -0.006 0.000 1.174 19 L HN 0.447 nan 8.230 nan 0.000 0.438 20 K N 1.134 121.529 120.400 -0.008 0.000 2.509 20 K HA 0.448 4.778 4.320 0.016 0.000 0.266 20 K C -1.302 175.295 176.600 -0.005 0.000 0.987 20 K CA -0.800 55.481 56.287 -0.010 0.000 0.868 20 K CB 2.097 34.588 32.500 -0.014 0.000 1.421 20 K HN 0.287 nan 8.250 nan 0.000 0.444 21 E N 0.523 120.719 120.200 -0.006 0.000 2.216 21 E HA 0.732 5.092 4.350 0.016 0.000 0.279 21 E C -1.564 175.033 176.600 -0.004 0.000 0.997 21 E CA -0.417 55.981 56.400 -0.003 0.000 0.817 21 E CB 1.534 31.233 29.700 -0.003 0.000 1.096 21 E HN 0.575 nan 8.360 nan 0.000 0.393 22 A N 3.374 126.193 122.820 -0.002 0.000 2.539 22 A HA 0.596 4.925 4.320 0.016 0.000 0.296 22 A C -1.823 175.760 177.584 -0.003 0.000 1.073 22 A CA -0.774 51.261 52.037 -0.003 0.000 0.700 22 A CB 1.070 20.069 19.000 -0.003 0.000 1.296 22 A HN 0.550 nan 8.150 nan 0.000 0.405 23 L N 1.683 122.903 121.223 -0.006 0.000 2.275 23 L HA 0.570 4.919 4.340 0.016 0.000 0.288 23 L C -1.004 175.860 176.870 -0.010 0.000 1.046 23 L CA -0.499 54.336 54.840 -0.008 0.000 0.805 23 L CB 0.870 42.921 42.059 -0.012 0.000 1.193 23 L HN 0.563 nan 8.230 nan 0.000 0.426 24 L N 5.368 126.586 121.223 -0.010 0.000 2.433 24 L HA 0.255 4.605 4.340 0.016 0.000 0.284 24 L C -0.289 176.571 176.870 -0.018 0.000 1.120 24 L CA 0.495 55.327 54.840 -0.012 0.000 0.879 24 L CB -0.270 41.782 42.059 -0.012 0.000 1.232 24 L HN 0.540 nan 8.230 nan 0.000 0.454 25 D N 1.238 121.627 120.400 -0.017 0.000 2.460 25 D HA 0.153 4.802 4.640 0.016 0.000 0.232 25 D C 1.217 177.505 176.300 -0.020 0.000 1.079 25 D CA -0.092 53.896 54.000 -0.021 0.000 0.864 25 D CB 1.277 42.064 40.800 -0.021 0.000 1.048 25 D HN 0.594 nan 8.370 nan 0.000 0.523 26 T N -0.242 114.298 114.554 -0.022 0.000 3.055 26 T HA 0.050 4.410 4.350 0.016 0.000 0.265 26 T C 1.634 176.323 174.700 -0.019 0.000 1.111 26 T CA 0.549 62.638 62.100 -0.018 0.000 1.118 26 T CB 0.139 68.997 68.868 -0.017 0.000 0.909 26 T HN 0.287 nan 8.240 nan 0.000 0.501 27 G N 0.587 109.372 108.800 -0.025 0.000 2.985 27 G HA2 0.509 4.479 3.960 0.016 0.000 0.209 27 G HA3 0.509 4.479 3.960 0.016 0.000 0.209 27 G C 0.424 175.309 174.900 -0.025 0.000 1.165 27 G CA 0.012 45.096 45.100 -0.027 0.000 0.776 27 G HN 0.796 nan 8.290 nan 0.000 0.541 28 A N 0.481 123.289 122.820 -0.021 0.000 2.271 28 A HA 0.521 4.851 4.320 0.016 0.000 0.317 28 A C 0.693 178.271 177.584 -0.010 0.000 1.245 28 A CA -0.523 51.503 52.037 -0.018 0.000 0.857 28 A CB 0.817 19.806 19.000 -0.017 0.000 1.175 28 A HN 0.082 nan 8.150 nan 0.000 0.512 29 D N 1.081 121.477 120.400 -0.007 0.000 2.183 29 D HA -0.044 4.605 4.640 0.016 0.000 0.203 29 D C -0.140 176.164 176.300 0.007 0.000 0.969 29 D CA 1.365 55.366 54.000 0.002 0.000 0.842 29 D CB 0.320 41.124 40.800 0.007 0.000 0.957 29 D HN 0.615 nan 8.370 nan 0.000 0.484 30 D N -0.079 120.325 120.400 0.007 0.000 2.374 30 D HA 0.228 4.878 4.640 0.016 0.000 0.239 30 D C -0.368 175.938 176.300 0.010 0.000 0.991 30 D CA -0.311 53.697 54.000 0.014 0.000 0.960 30 D CB 1.778 42.591 40.800 0.022 0.000 1.284 30 D HN -0.283 nan 8.370 nan 0.000 0.512 31 T N 0.719 115.282 114.554 0.016 0.000 2.728 31 T HA 0.367 4.727 4.350 0.016 0.000 0.296 31 T C -0.046 174.664 174.700 0.016 0.000 0.940 31 T CA -0.453 61.654 62.100 0.013 0.000 1.013 31 T CB 0.608 69.485 68.868 0.016 0.000 0.912 31 T HN 0.036 nan 8.240 nan 0.000 0.484 32 V N 5.678 125.595 119.914 0.006 0.000 2.378 32 V HA 0.449 4.579 4.120 0.016 0.000 0.288 32 V C -0.272 175.819 176.094 -0.004 0.000 1.016 32 V CA -0.875 61.428 62.300 0.005 0.000 0.840 32 V CB 1.181 33.004 31.823 -0.001 0.000 0.994 32 V HN 0.621 nan 8.190 nan 0.000 0.431 33 L N 3.539 124.758 121.223 -0.006 0.000 2.358 33 L HA 0.542 4.892 4.340 0.016 0.000 0.268 33 L C 0.668 177.522 176.870 -0.027 0.000 1.032 33 L CA -0.023 54.805 54.840 -0.020 0.000 0.805 33 L CB 1.244 43.283 42.059 -0.032 0.000 1.253 33 L HN 0.625 nan 8.230 nan 0.000 0.452 34 E N -0.176 120.004 120.200 -0.033 0.000 2.405 34 E HA 0.089 4.449 4.350 0.016 0.000 0.253 34 E C -0.648 175.924 176.600 -0.048 0.000 1.257 34 E CA -0.548 55.831 56.400 -0.035 0.000 0.960 34 E CB 0.350 30.031 29.700 -0.031 0.000 1.077 34 E HN 0.342 nan 8.360 nan 0.000 0.512 35 E N 1.699 121.870 120.200 -0.047 0.000 2.406 35 E HA 0.045 4.405 4.350 0.016 0.000 0.258 35 E C -0.745 175.817 176.600 -0.065 0.000 1.043 35 E CA 0.548 56.913 56.400 -0.058 0.000 0.929 35 E CB -0.131 29.540 29.700 -0.049 0.000 0.969 35 E HN 0.421 nan 8.360 nan 0.000 0.462 36 M N 1.012 120.558 119.600 -0.089 0.000 2.924 36 M HA 0.529 5.018 4.480 0.016 0.000 0.271 36 M C -1.073 175.148 176.300 -0.130 0.000 1.280 36 M CA -0.948 54.294 55.300 -0.096 0.000 0.813 36 M CB 1.592 34.133 32.600 -0.098 0.000 1.658 36 M HN 0.049 nan 8.290 nan 0.000 0.467 37 S N 1.610 117.240 115.700 -0.117 0.000 2.438 37 S HA 0.748 5.228 4.470 0.016 0.000 0.293 37 S C -0.706 173.781 174.600 -0.188 0.000 1.141 37 S CA -0.724 57.403 58.200 -0.121 0.000 1.080 37 S CB 0.478 63.644 63.200 -0.057 0.000 0.978 37 S HN 0.470 nan 8.310 nan 0.000 0.479 38 L N 4.411 125.442 121.223 -0.321 0.000 2.341 38 L HA 0.597 4.946 4.340 0.016 0.000 0.267 38 L C -2.035 174.738 176.870 -0.161 0.000 1.009 38 L CA -2.285 52.317 54.840 -0.396 0.000 0.819 38 L CB 1.878 43.388 42.059 -0.916 0.000 1.323 38 L HN 0.403 nan 8.230 nan 0.000 0.425 39 P HA 0.373 nan 4.420 nan 0.000 0.275 39 P C -0.017 177.404 177.300 0.202 0.000 1.228 39 P CA 0.273 63.420 63.100 0.079 0.000 0.786 39 P CB 1.414 33.141 31.700 0.045 0.000 0.927 40 G N 2.027 110.946 108.800 0.199 0.000 2.660 40 G HA2 -0.129 3.841 3.960 0.016 0.000 0.247 40 G HA3 -0.129 3.841 3.960 0.016 0.000 0.247 40 G C -0.577 174.475 174.900 0.254 0.000 1.328 40 G CA -0.751 44.470 45.100 0.202 0.000 0.884 40 G HN 0.755 nan 8.290 nan 0.000 0.531 41 R N -0.558 120.026 120.500 0.140 0.000 2.541 41 R HA 0.748 5.098 4.340 0.016 0.000 0.254 41 R C 0.122 176.418 176.300 -0.006 0.000 1.130 41 R CA -0.069 56.052 56.100 0.035 0.000 1.152 41 R CB 0.923 31.167 30.300 -0.092 0.000 1.222 41 R HN 0.947 nan 8.270 nan 0.000 0.579 42 W N -0.845 120.290 121.300 -0.275 0.000 3.167 42 W HA 0.542 5.206 4.660 0.006 0.000 0.324 42 W C -1.489 174.878 176.519 -0.253 0.000 1.230 42 W CA -1.008 56.058 57.345 -0.466 0.000 1.184 42 W CB 0.767 29.679 29.460 -0.914 0.000 1.414 42 W HN 0.368 nan 8.180 nan 0.000 0.551 43 K N 2.096 122.510 120.400 0.023 0.000 2.281 43 K HA 0.552 4.882 4.320 0.016 0.000 0.242 43 K C -2.424 174.293 176.600 0.194 0.000 0.971 43 K CA -1.694 54.578 56.287 -0.025 0.000 0.834 43 K CB 2.505 34.988 32.500 -0.028 0.000 1.181 43 K HN 0.080 nan 8.250 nan 0.000 0.435 44 P HA 0.241 nan 4.420 nan 0.000 0.282 44 P C -1.462 175.909 177.300 0.118 0.000 1.249 44 P CA -0.432 62.789 63.100 0.203 0.000 0.806 44 P CB 1.196 32.980 31.700 0.141 0.000 0.984 45 K N 2.102 122.572 120.400 0.117 0.000 2.543 45 K HA 0.466 4.796 4.320 0.016 0.000 0.255 45 K C -1.056 175.602 176.600 0.097 0.000 0.934 45 K CA -0.648 55.693 56.287 0.090 0.000 0.810 45 K CB 1.609 34.158 32.500 0.082 0.000 1.315 45 K HN 0.361 nan 8.250 nan 0.000 0.433 46 M N 5.878 125.542 119.600 0.107 0.000 2.205 46 M HA 0.423 4.913 4.480 0.016 0.000 0.344 46 M C -0.355 176.087 176.300 0.237 0.000 1.085 46 M CA -0.709 54.689 55.300 0.164 0.000 1.001 46 M CB 0.821 33.492 32.600 0.118 0.000 1.626 46 M HN 0.572 nan 8.290 nan 0.000 0.442 47 I N -0.136 120.573 120.570 0.231 0.000 2.545 47 I HA 0.891 5.071 4.170 0.016 0.000 0.292 47 I C -0.062 176.038 176.117 -0.028 0.000 1.040 47 I CA -0.846 60.535 61.300 0.136 0.000 1.068 47 I CB 2.185 40.212 38.000 0.046 0.000 1.251 47 I HN 0.649 nan 8.210 nan 0.000 0.424 48 G N 3.330 111.922 108.800 -0.346 0.000 2.368 48 G HA2 0.646 4.616 3.960 0.016 0.000 0.320 48 G HA3 0.646 4.616 3.960 0.016 0.000 0.320 48 G C -0.234 174.379 174.900 -0.478 0.000 1.158 48 G CA -0.467 44.045 45.100 -0.981 0.000 0.912 48 G HN 1.028 nan 8.290 nan 0.000 0.456 49 G N 0.845 109.422 108.800 -0.371 0.000 2.890 49 G HA2 0.402 4.372 3.960 0.016 0.000 0.189 49 G HA3 0.402 4.372 3.960 0.016 0.000 0.189 49 G C 0.842 175.628 174.900 -0.189 0.000 1.342 49 G CA -0.447 44.527 45.100 -0.210 0.000 1.026 49 G HN 0.495 nan 8.290 nan 0.000 0.579 50 I N 0.493 120.992 120.570 -0.119 0.000 2.252 50 I HA 0.086 4.266 4.170 0.016 0.000 0.245 50 I C 2.464 178.533 176.117 -0.080 0.000 1.102 50 I CA 1.980 63.227 61.300 -0.089 0.000 1.385 50 I CB -0.231 37.733 38.000 -0.061 0.000 1.064 50 I HN 0.409 nan 8.210 nan 0.000 0.414 51 G N -0.831 107.924 108.800 -0.076 0.000 3.042 51 G HA2 0.507 4.477 3.960 0.016 0.000 0.212 51 G HA3 0.507 4.477 3.960 0.016 0.000 0.212 51 G C 0.670 175.541 174.900 -0.048 0.000 1.166 51 G CA 0.444 45.514 45.100 -0.050 0.000 0.767 51 G HN 0.806 nan 8.290 nan 0.000 0.546 52 G N -0.930 107.804 108.800 -0.111 0.000 2.302 52 G HA2 0.214 4.184 3.960 0.016 0.000 0.276 52 G HA3 0.214 4.184 3.960 0.016 0.000 0.276 52 G C -1.263 173.494 174.900 -0.239 0.000 1.316 52 G CA -1.134 43.910 45.100 -0.093 0.000 0.988 52 G HN 0.108 nan 8.290 nan 0.000 0.479 53 F N 0.879 120.831 119.950 0.003 0.000 2.432 53 F HA 0.827 5.362 4.527 0.013 0.000 0.329 53 F C 1.070 176.873 175.800 0.005 0.000 1.076 53 F CA -0.310 57.692 58.000 0.005 0.000 1.018 53 F CB 1.750 40.754 39.000 0.007 0.000 1.201 53 F HN 0.630 nan 8.300 nan 0.000 0.489 54 I N -1.135 119.543 120.570 0.180 0.000 3.074 54 I HA 0.685 4.865 4.170 0.016 0.000 0.310 54 I C -1.714 174.466 176.117 0.106 0.000 1.153 54 I CA -1.459 59.904 61.300 0.104 0.000 0.993 54 I CB 2.507 40.532 38.000 0.042 0.000 1.237 54 I HN 0.354 nan 8.210 nan 0.000 0.443 55 K N 2.918 123.360 120.400 0.071 0.000 2.159 55 K HA 0.749 5.079 4.320 0.016 0.000 0.266 55 K C -0.662 175.957 176.600 0.032 0.000 0.975 55 K CA -0.665 55.661 56.287 0.065 0.000 0.865 55 K CB 2.092 34.629 32.500 0.063 0.000 1.087 55 K HN 0.607 nan 8.250 nan 0.000 0.446 56 V N -1.322 118.612 119.914 0.034 0.000 3.130 56 V HA 0.592 4.721 4.120 0.016 0.000 0.310 56 V C -0.980 175.098 176.094 -0.027 0.000 1.158 56 V CA -1.372 60.922 62.300 -0.010 0.000 1.029 56 V CB 1.973 33.806 31.823 0.017 0.000 1.057 56 V HN 0.676 nan 8.190 nan 0.000 0.436 57 R N 1.600 122.025 120.500 -0.125 0.000 2.294 57 R HA 0.483 4.832 4.340 0.016 0.000 0.319 57 R C -0.649 175.637 176.300 -0.024 0.000 0.984 57 R CA -0.426 55.543 56.100 -0.218 0.000 0.861 57 R CB 1.755 31.603 30.300 -0.752 0.000 1.104 57 R HN 0.896 nan 8.270 nan 0.000 0.451 58 Q N 3.428 123.251 119.800 0.038 0.000 2.322 58 Q HA 0.194 4.543 4.340 0.016 0.000 0.256 58 Q C -1.454 174.525 176.000 -0.034 0.000 0.960 58 Q CA -0.385 55.452 55.803 0.057 0.000 0.934 58 Q CB 0.661 29.444 28.738 0.075 0.000 1.200 58 Q HN 0.502 nan 8.270 nan 0.000 0.435 59 Y N 2.493 122.857 120.300 0.106 0.000 2.335 59 Y HA 0.331 4.889 4.550 0.013 0.000 0.338 59 Y C -0.336 175.605 175.900 0.068 0.000 0.977 59 Y CA -0.849 57.312 58.100 0.101 0.000 1.114 59 Y CB 1.555 40.059 38.460 0.073 0.000 1.182 59 Y HN 0.606 nan 8.280 nan 0.000 0.463 60 D N 1.662 122.177 120.400 0.193 0.000 2.268 60 D HA 0.204 4.854 4.640 0.016 0.000 0.249 60 D C -0.316 176.050 176.300 0.110 0.000 1.008 60 D CA -0.468 53.605 54.000 0.122 0.000 0.939 60 D CB 1.334 42.181 40.800 0.079 0.000 1.170 60 D HN 0.565 nan 8.370 nan 0.000 0.468 61 Q N -0.115 119.732 119.800 0.077 0.000 2.451 61 Q HA -0.163 4.186 4.340 0.016 0.000 0.305 61 Q C -0.768 175.266 176.000 0.058 0.000 1.345 61 Q CA 0.299 56.138 55.803 0.060 0.000 0.854 61 Q CB -0.588 28.181 28.738 0.051 0.000 1.162 61 Q HN 0.347 nan 8.270 nan 0.000 0.440 62 I N 1.125 121.729 120.570 0.058 0.000 2.353 62 I HA 0.201 4.380 4.170 0.016 0.000 0.293 62 I C 0.491 176.622 176.117 0.023 0.000 0.992 62 I CA -0.524 60.798 61.300 0.037 0.000 1.268 62 I CB 1.154 39.171 38.000 0.028 0.000 1.387 62 I HN 0.223 nan 8.210 nan 0.000 0.478 63 L N 8.154 129.386 121.223 0.014 0.000 2.290 63 L HA 0.495 4.845 4.340 0.016 0.000 0.284 63 L C -0.681 176.193 176.870 0.006 0.000 1.078 63 L CA -0.024 54.823 54.840 0.013 0.000 0.815 63 L CB 1.060 43.125 42.059 0.011 0.000 1.162 63 L HN 0.595 nan 8.230 nan 0.000 0.435 64 I N 4.802 125.379 120.570 0.012 0.000 2.571 64 I HA 0.299 4.478 4.170 0.016 0.000 0.289 64 I C -0.905 175.224 176.117 0.020 0.000 1.115 64 I CA -0.489 60.817 61.300 0.010 0.000 1.045 64 I CB 2.066 40.071 38.000 0.008 0.000 1.238 64 I HN 0.734 nan 8.210 nan 0.000 0.424 65 E N 8.222 128.432 120.200 0.017 0.000 2.115 65 E HA 0.429 4.789 4.350 0.016 0.000 0.282 65 E C -1.256 175.366 176.600 0.037 0.000 0.987 65 E CA -0.622 55.795 56.400 0.028 0.000 0.797 65 E CB 1.049 30.756 29.700 0.013 0.000 1.086 65 E HN 0.569 nan 8.360 nan 0.000 0.397 66 I N 4.776 125.385 120.570 0.065 0.000 2.330 66 I HA 0.148 4.328 4.170 0.016 0.000 0.286 66 I C 0.021 176.212 176.117 0.123 0.000 1.025 66 I CA -0.772 60.570 61.300 0.071 0.000 1.197 66 I CB 0.982 39.017 38.000 0.059 0.000 1.358 66 I HN 0.730 nan 8.210 nan 0.000 0.467 67 C N 5.486 124.838 119.300 0.087 0.000 4.235 67 C HA -0.164 4.306 4.460 0.016 0.000 0.301 67 C C 1.630 176.658 174.990 0.063 0.000 1.409 67 C CA 0.665 59.742 59.018 0.098 0.000 2.024 67 C CB -2.529 25.300 27.740 0.149 0.000 1.286 67 C HN 1.295 nan 8.230 nan 0.000 0.746 68 G N -0.952 107.844 108.800 -0.007 0.000 2.179 68 G HA2 -0.246 3.724 3.960 0.016 0.000 0.260 68 G HA3 -0.246 3.724 3.960 0.016 0.000 0.260 68 G C -0.128 174.645 174.900 -0.211 0.000 0.977 68 G CA 0.578 45.608 45.100 -0.118 0.000 0.641 68 G HN 0.889 nan 8.290 nan 0.000 0.533 69 H N 1.128 120.199 119.070 0.003 0.000 2.556 69 H HA 0.335 4.900 4.556 0.016 0.000 0.310 69 H C 0.367 175.697 175.328 0.003 0.000 1.057 69 H CA -0.358 55.692 56.048 0.003 0.000 1.264 69 H CB 0.894 30.659 29.762 0.004 0.000 1.404 69 H HN 0.261 nan 8.280 nan 0.000 0.462 70 K N 1.829 122.282 120.400 0.088 0.000 2.270 70 K HA 0.557 4.887 4.320 0.016 0.000 0.276 70 K C -0.321 176.316 176.600 0.062 0.000 1.023 70 K CA -0.407 55.914 56.287 0.057 0.000 0.955 70 K CB 1.146 33.663 32.500 0.029 0.000 0.975 70 K HN 0.613 nan 8.250 nan 0.000 0.471 71 A N 3.031 125.878 122.820 0.045 0.000 2.488 71 A HA 0.574 4.904 4.320 0.016 0.000 0.298 71 A C -1.360 176.242 177.584 0.029 0.000 1.044 71 A CA -0.775 51.284 52.037 0.037 0.000 0.693 71 A CB 0.765 19.785 19.000 0.035 0.000 1.272 71 A HN 0.543 nan 8.150 nan 0.000 0.402 72 I N 1.946 122.533 120.570 0.028 0.000 2.382 72 I HA 0.689 4.869 4.170 0.016 0.000 0.286 72 I C 0.691 176.826 176.117 0.030 0.000 1.002 72 I CA 0.460 61.777 61.300 0.028 0.000 1.135 72 I CB 1.807 39.823 38.000 0.027 0.000 1.288 72 I HN 0.949 nan 8.210 nan 0.000 0.448 73 G N 2.964 111.785 108.800 0.035 0.000 2.634 73 G HA2 0.468 4.437 3.960 0.016 0.000 0.309 73 G HA3 0.468 4.437 3.960 0.016 0.000 0.309 73 G C -1.273 173.658 174.900 0.052 0.000 1.299 73 G CA -0.548 44.575 45.100 0.039 0.000 0.798 73 G HN 0.252 nan 8.290 nan 0.000 0.490 74 T N 0.548 115.135 114.554 0.055 0.000 2.794 74 T HA 0.512 4.871 4.350 0.016 0.000 0.296 74 T C -0.212 174.532 174.700 0.074 0.000 0.949 74 T CA 0.025 62.169 62.100 0.074 0.000 1.101 74 T CB 1.174 70.081 68.868 0.065 0.000 0.905 74 T HN 0.434 nan 8.240 nan 0.000 0.516 75 V N 5.233 125.209 119.914 0.103 0.000 2.604 75 V HA 0.497 4.626 4.120 0.016 0.000 0.305 75 V C -0.238 175.939 176.094 0.139 0.000 1.043 75 V CA -0.924 61.430 62.300 0.089 0.000 0.888 75 V CB 1.787 33.641 31.823 0.052 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.429 76 L N 4.567 125.848 121.223 0.097 0.000 2.317 76 L HA 0.716 5.066 4.340 0.016 0.000 0.281 76 L C -0.765 176.149 176.870 0.073 0.000 1.024 76 L CA -0.862 54.040 54.840 0.103 0.000 0.810 76 L CB 1.976 44.073 42.059 0.063 0.000 1.240 76 L HN 0.321 nan 8.230 nan 0.000 0.427 77 V N 1.779 121.742 119.914 0.081 0.000 2.448 77 V HA 0.925 5.054 4.120 0.016 0.000 0.295 77 V C 0.320 176.398 176.094 -0.027 0.000 1.025 77 V CA -0.208 62.102 62.300 0.017 0.000 0.859 77 V CB 1.344 33.178 31.823 0.018 0.000 0.988 77 V HN 1.004 nan 8.190 nan 0.000 0.431 78 G N 4.931 113.712 108.800 -0.032 0.000 2.489 78 G HA2 0.518 4.488 3.960 0.016 0.000 0.305 78 G HA3 0.518 4.488 3.960 0.016 0.000 0.305 78 G C -3.215 171.667 174.900 -0.029 0.000 1.311 78 G CA -0.654 44.423 45.100 -0.038 0.000 0.813 78 G HN 0.435 nan 8.290 nan 0.000 0.480 79 P HA 0.255 nan 4.420 nan 0.000 0.263 79 P C -0.459 176.831 177.300 -0.017 0.000 1.601 79 P CA 0.541 63.629 63.100 -0.019 0.000 1.161 79 P CB 0.529 32.221 31.700 -0.013 0.000 1.730 80 T N 3.115 117.657 114.554 -0.019 0.000 2.887 80 T HA 0.477 4.837 4.350 0.016 0.000 0.288 80 T C -1.657 173.032 174.700 -0.019 0.000 1.021 80 T CA -2.064 60.025 62.100 -0.019 0.000 1.000 80 T CB 1.232 70.089 68.868 -0.019 0.000 1.034 80 T HN -0.036 nan 8.240 nan 0.000 0.467 81 P HA 0.139 nan 4.420 nan 0.000 0.218 81 P C -0.144 177.147 177.300 -0.016 0.000 1.149 81 P CA 0.394 63.484 63.100 -0.017 0.000 0.817 81 P CB 0.273 31.962 31.700 -0.018 0.000 0.785 82 V N -1.597 118.307 119.914 -0.017 0.000 3.242 82 V HA 0.279 4.409 4.120 0.016 0.000 0.298 82 V C -1.580 174.505 176.094 -0.016 0.000 1.352 82 V CA -1.159 61.132 62.300 -0.015 0.000 1.052 82 V CB 2.194 34.009 31.823 -0.013 0.000 1.101 82 V HN -0.238 nan 8.190 nan 0.000 0.446 83 N N 3.381 122.072 118.700 -0.015 0.000 2.468 83 N HA 0.387 5.136 4.740 0.016 0.000 0.265 83 N C -0.711 174.791 175.510 -0.012 0.000 1.199 83 N CA 0.396 53.437 53.050 -0.014 0.000 0.928 83 N CB 0.710 39.189 38.487 -0.014 0.000 1.059 83 N HN 0.536 nan 8.380 nan 0.000 0.467 84 I N 3.286 123.849 120.570 -0.011 0.000 2.406 84 I HA 0.307 4.487 4.170 0.016 0.000 0.290 84 I C -0.110 176.003 176.117 -0.007 0.000 0.999 84 I CA -0.746 60.547 61.300 -0.011 0.000 1.124 84 I CB 1.616 39.608 38.000 -0.014 0.000 1.289 84 I HN 0.157 nan 8.210 nan 0.000 0.441 85 I N 5.462 126.028 120.570 -0.007 0.000 2.307 85 I HA 0.377 4.557 4.170 0.016 0.000 0.289 85 I C 0.768 176.882 176.117 -0.006 0.000 1.021 85 I CA 0.015 61.313 61.300 -0.003 0.000 1.224 85 I CB 0.802 38.800 38.000 -0.003 0.000 1.376 85 I HN 0.609 nan 8.210 nan 0.000 0.470 86 G N 5.483 114.282 108.800 -0.002 0.000 2.531 86 G HA2 0.386 4.356 3.960 0.016 0.000 0.313 86 G HA3 0.386 4.356 3.960 0.016 0.000 0.313 86 G C 0.884 175.782 174.900 -0.003 0.000 1.238 86 G CA -0.558 44.540 45.100 -0.003 0.000 0.994 86 G HN 0.580 nan 8.290 nan 0.000 0.493 87 R N 0.137 120.635 120.500 -0.003 0.000 2.139 87 R HA -0.171 4.179 4.340 0.016 0.000 0.243 87 R C 2.348 178.649 176.300 0.001 0.000 1.145 87 R CA 1.616 57.715 56.100 -0.002 0.000 0.976 87 R CB -0.188 30.111 30.300 -0.001 0.000 0.866 87 R HN 0.718 nan 8.270 nan 0.000 0.449 88 N N 1.130 119.833 118.700 0.006 0.000 2.223 88 N HA -0.183 4.566 4.740 0.016 0.000 0.185 88 N C 1.577 177.092 175.510 0.008 0.000 1.016 88 N CA 1.412 54.468 53.050 0.010 0.000 0.863 88 N CB -0.272 38.225 38.487 0.017 0.000 0.983 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.135 121.092 121.223 0.006 0.000 2.463 89 L HA 0.223 4.573 4.340 0.016 0.000 0.219 89 L C 2.330 179.196 176.870 -0.006 0.000 1.088 89 L CA 0.022 54.865 54.840 0.005 0.000 0.849 89 L CB -0.053 42.011 42.059 0.009 0.000 1.012 89 L HN 0.024 nan 8.230 nan 0.000 0.468 90 L N -0.121 121.096 121.223 -0.011 0.000 2.109 90 L HA -0.136 4.213 4.340 0.016 0.000 0.207 90 L C 2.741 179.593 176.870 -0.029 0.000 1.086 90 L CA 1.738 56.564 54.840 -0.024 0.000 0.760 90 L CB -0.859 41.187 42.059 -0.020 0.000 0.910 90 L HN 0.394 nan 8.230 nan 0.000 0.437 91 T N -3.411 111.133 114.554 -0.017 0.000 2.915 91 T HA -0.187 4.172 4.350 0.016 0.000 0.269 91 T C 1.746 176.436 174.700 -0.017 0.000 1.071 91 T CA 0.850 62.940 62.100 -0.016 0.000 1.132 91 T CB -0.187 68.677 68.868 -0.006 0.000 0.878 91 T HN 0.372 nan 8.240 nan 0.000 0.479 92 Q N 0.953 120.745 119.800 -0.013 0.000 2.123 92 Q HA 0.101 4.450 4.340 0.016 0.000 0.199 92 Q C 2.419 178.407 176.000 -0.019 0.000 0.966 92 Q CA 1.387 57.187 55.803 -0.006 0.000 0.845 92 Q CB -0.366 28.376 28.738 0.007 0.000 0.907 92 Q HN 0.819 nan 8.270 nan 0.000 0.439 93 I N -3.267 117.272 120.570 -0.051 0.000 3.684 93 I HA 0.305 4.485 4.170 0.016 0.000 0.304 93 I C 0.656 176.670 176.117 -0.171 0.000 1.278 93 I CA 0.501 61.721 61.300 -0.133 0.000 1.272 93 I CB -0.322 37.558 38.000 -0.200 0.000 1.029 93 I HN 0.139 nan 8.210 nan 0.000 0.458 94 G N 1.686 110.432 108.800 -0.091 0.000 2.326 94 G HA2 -0.268 3.702 3.960 0.016 0.000 0.286 94 G HA3 -0.268 3.702 3.960 0.016 0.000 0.286 94 G C -0.074 174.780 174.900 -0.077 0.000 1.096 94 G CA 0.025 45.082 45.100 -0.072 0.000 1.003 94 G HN 0.542 nan 8.290 nan 0.000 0.503 95 C N 1.418 120.678 119.300 -0.066 0.000 2.388 95 C HA 0.924 5.393 4.460 0.016 0.000 0.362 95 C C 1.029 176.002 174.990 -0.028 0.000 1.266 95 C CA 0.664 59.650 59.018 -0.053 0.000 2.028 95 C CB 0.215 27.924 27.740 -0.050 0.000 2.440 95 C HN 1.095 nan 8.230 nan 0.000 0.547 96 T N 3.600 118.144 114.554 -0.018 0.000 2.883 96 T HA 0.646 5.006 4.350 0.016 0.000 0.296 96 T C -1.026 173.682 174.700 0.013 0.000 1.117 96 T CA -0.767 61.331 62.100 -0.003 0.000 1.006 96 T CB 1.040 69.903 68.868 -0.008 0.000 1.191 96 T HN 0.528 nan 8.240 nan 0.000 0.508 97 L N 1.746 122.990 121.223 0.036 0.000 2.322 97 L HA 0.599 4.949 4.340 0.016 0.000 0.281 97 L C -0.728 176.205 176.870 0.105 0.000 1.014 97 L CA -0.828 54.060 54.840 0.081 0.000 0.815 97 L CB 1.444 43.571 42.059 0.113 0.000 1.247 97 L HN 0.723 nan 8.230 nan 0.000 0.421 98 N N 3.301 122.078 118.700 0.129 0.000 2.240 98 N HA 0.821 5.571 4.740 0.016 0.000 0.302 98 N C -1.115 174.532 175.510 0.229 0.000 1.106 98 N CA -0.434 52.667 53.050 0.085 0.000 0.778 98 N CB 2.252 40.758 38.487 0.031 0.000 1.431 98 N HN 0.434 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574