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 2qnn_1_A 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 1.030 120.840 119.800 0.017 0.000 2.348 2 Q HA 0.636 4.984 4.340 0.013 0.000 0.265 2 Q C -1.146 174.866 176.000 0.020 0.000 0.998 2 Q CA -0.607 55.205 55.803 0.015 0.000 0.831 2 Q CB 0.841 29.591 28.738 0.020 0.000 1.251 2 Q HN 0.391 nan 8.270 nan 0.000 0.456 3 I N 2.990 123.567 120.570 0.012 0.000 2.354 3 I HA 0.224 4.402 4.170 0.013 0.000 0.292 3 I C 0.477 176.602 176.117 0.013 0.000 0.989 3 I CA -0.595 60.715 61.300 0.017 0.000 1.188 3 I CB 1.959 39.963 38.000 0.007 0.000 1.342 3 I HN 0.547 nan 8.210 nan 0.000 0.457 4 T N 5.879 120.454 114.554 0.035 0.000 2.898 4 T HA 0.328 4.686 4.350 0.013 0.000 0.301 4 T C 0.674 175.370 174.700 -0.008 0.000 1.049 4 T CA 0.038 62.154 62.100 0.026 0.000 1.095 4 T CB 0.464 69.429 68.868 0.161 0.000 0.976 4 T HN 0.490 nan 8.240 nan 0.000 0.539 5 L N 3.164 124.319 121.223 -0.113 0.000 2.910 5 L HA 0.271 4.619 4.340 0.013 0.000 0.252 5 L C 1.191 178.018 176.870 -0.072 0.000 1.195 5 L CA -0.376 54.405 54.840 -0.097 0.000 1.003 5 L CB -0.007 41.967 42.059 -0.142 0.000 1.328 5 L HN 0.794 nan 8.230 nan 0.000 0.540 6 W N 0.780 122.075 121.300 -0.008 0.000 2.350 6 W HA -0.138 4.530 4.660 0.013 0.000 0.289 6 W C 1.096 177.610 176.519 -0.009 0.000 1.215 6 W CA 0.273 57.612 57.345 -0.009 0.000 1.236 6 W CB 0.076 29.532 29.460 -0.006 0.000 1.130 6 W HN 0.193 nan 8.180 nan 0.000 0.541 7 Q N -0.986 118.944 119.800 0.216 0.000 2.445 7 Q HA 0.364 4.712 4.340 0.013 0.000 0.281 7 Q C -0.217 175.823 176.000 0.067 0.000 1.101 7 Q CA -0.926 54.949 55.803 0.119 0.000 0.833 7 Q CB 0.910 29.706 28.738 0.097 0.000 1.416 7 Q HN -0.124 nan 8.270 nan 0.000 0.451 8 R N 1.979 122.505 120.500 0.043 0.000 2.585 8 R HA 0.091 4.438 4.340 0.013 0.000 0.275 8 R C -1.920 174.393 176.300 0.021 0.000 1.018 8 R CA -0.972 55.142 56.100 0.022 0.000 1.072 8 R CB -0.098 30.210 30.300 0.014 0.000 0.953 8 R HN 0.378 nan 8.270 nan 0.000 0.419 9 P HA 0.089 nan 4.420 nan 0.000 0.252 9 P C -0.728 176.575 177.300 0.004 0.000 1.727 9 P CA 0.194 63.299 63.100 0.008 0.000 1.134 9 P CB 0.146 31.845 31.700 -0.002 0.000 1.876 10 L N 3.528 124.757 121.223 0.009 0.000 2.289 10 L HA 0.539 4.887 4.340 0.013 0.000 0.285 10 L C 0.824 177.698 176.870 0.006 0.000 1.049 10 L CA -0.837 54.007 54.840 0.006 0.000 0.804 10 L CB 1.697 43.761 42.059 0.008 0.000 1.195 10 L HN 0.132 nan 8.230 nan 0.000 0.428 11 V N -0.605 119.311 119.914 0.003 0.000 3.130 11 V HA 0.617 4.745 4.120 0.013 0.000 0.310 11 V C -0.193 175.904 176.094 0.005 0.000 1.158 11 V CA -0.633 61.670 62.300 0.005 0.000 1.029 11 V CB 2.000 33.824 31.823 0.002 0.000 1.057 11 V HN 0.625 nan 8.190 nan 0.000 0.436 12 T N 4.042 118.601 114.554 0.008 0.000 2.806 12 T HA 0.708 5.066 4.350 0.013 0.000 0.290 12 T C -0.021 174.685 174.700 0.010 0.000 0.966 12 T CA 0.063 62.167 62.100 0.008 0.000 1.060 12 T CB 0.607 69.481 68.868 0.009 0.000 0.927 12 T HN 0.970 nan 8.240 nan 0.000 0.485 13 I N -0.338 120.235 120.570 0.005 0.000 2.957 13 I HA 0.770 4.948 4.170 0.013 0.000 0.310 13 I C -0.764 175.354 176.117 0.002 0.000 1.063 13 I CA -1.260 60.043 61.300 0.006 0.000 1.033 13 I CB 2.307 40.307 38.000 0.001 0.000 1.230 13 I HN 0.365 nan 8.210 nan 0.000 0.447 14 K N 4.815 125.216 120.400 0.003 0.000 2.426 14 K HA 0.680 5.008 4.320 0.013 0.000 0.254 14 K C -1.970 174.626 176.600 -0.008 0.000 0.936 14 K CA -0.686 55.600 56.287 -0.003 0.000 0.801 14 K CB 2.298 34.798 32.500 0.000 0.000 1.139 14 K HN 0.848 nan 8.250 nan 0.000 0.424 15 I N 2.491 123.051 120.570 -0.017 0.000 2.644 15 I HA 0.301 4.478 4.170 0.013 0.000 0.291 15 I C 0.324 176.418 176.117 -0.038 0.000 1.180 15 I CA 0.035 61.318 61.300 -0.027 0.000 1.040 15 I CB 1.839 39.818 38.000 -0.035 0.000 1.255 15 I HN 0.900 nan 8.210 nan 0.000 0.422 16 G N 4.688 113.464 108.800 -0.041 0.000 2.321 16 G HA2 -0.161 3.807 3.960 0.013 0.000 0.287 16 G HA3 -0.161 3.807 3.960 0.013 0.000 0.287 16 G C 1.046 175.926 174.900 -0.033 0.000 1.018 16 G CA 0.647 45.720 45.100 -0.046 0.000 0.855 16 G HN 2.105 nan 8.290 nan 0.000 0.507 17 G N -2.154 106.632 108.800 -0.023 0.000 2.162 17 G HA2 -0.251 3.717 3.960 0.013 0.000 0.260 17 G HA3 -0.251 3.717 3.960 0.013 0.000 0.260 17 G C 0.180 175.069 174.900 -0.018 0.000 0.976 17 G CA 1.108 46.197 45.100 -0.018 0.000 0.655 17 G HN 1.197 nan 8.290 nan 0.000 0.533 18 Q N -0.537 119.250 119.800 -0.022 0.000 2.316 18 Q HA 0.698 5.045 4.340 0.013 0.000 0.264 18 Q C 0.127 176.117 176.000 -0.016 0.000 0.987 18 Q CA -0.751 55.040 55.803 -0.020 0.000 0.852 18 Q CB 1.943 30.664 28.738 -0.027 0.000 1.287 18 Q HN 0.333 nan 8.270 nan 0.000 0.448 19 L N 2.684 123.900 121.223 -0.012 0.000 2.305 19 L HA 0.423 4.771 4.340 0.013 0.000 0.281 19 L C -0.117 176.747 176.870 -0.010 0.000 1.085 19 L CA 0.032 54.867 54.840 -0.008 0.000 0.813 19 L CB 0.552 42.608 42.059 -0.005 0.000 1.157 19 L HN 0.434 nan 8.230 nan 0.000 0.436 20 K N 2.205 122.599 120.400 -0.009 0.000 2.482 20 K HA 0.390 4.718 4.320 0.013 0.000 0.257 20 K C -1.188 175.408 176.600 -0.006 0.000 0.969 20 K CA -0.885 55.396 56.287 -0.010 0.000 0.842 20 K CB 2.660 35.151 32.500 -0.015 0.000 1.359 20 K HN 0.440 nan 8.250 nan 0.000 0.441 21 E N 1.035 121.232 120.200 -0.006 0.000 2.249 21 E HA 0.545 4.903 4.350 0.013 0.000 0.280 21 E C -1.527 175.070 176.600 -0.005 0.000 1.016 21 E CA -0.524 55.873 56.400 -0.004 0.000 0.830 21 E CB 1.259 30.957 29.700 -0.003 0.000 1.081 21 E HN 0.616 nan 8.360 nan 0.000 0.395 22 A N 3.898 126.716 122.820 -0.004 0.000 2.572 22 A HA 0.462 4.790 4.320 0.013 0.000 0.295 22 A C -1.810 175.770 177.584 -0.006 0.000 1.072 22 A CA -0.789 51.245 52.037 -0.006 0.000 0.691 22 A CB 1.319 20.315 19.000 -0.007 0.000 1.291 22 A HN 0.556 nan 8.150 nan 0.000 0.404 23 L N 1.768 122.987 121.223 -0.007 0.000 2.276 23 L HA 0.529 4.877 4.340 0.013 0.000 0.286 23 L C -0.625 176.239 176.870 -0.010 0.000 1.061 23 L CA -0.237 54.599 54.840 -0.008 0.000 0.807 23 L CB 0.518 42.571 42.059 -0.009 0.000 1.177 23 L HN 0.566 nan 8.230 nan 0.000 0.429 24 L N 5.260 126.477 121.223 -0.012 0.000 2.385 24 L HA 0.279 4.627 4.340 0.013 0.000 0.281 24 L C -0.313 176.548 176.870 -0.015 0.000 1.106 24 L CA 0.009 54.840 54.840 -0.015 0.000 0.856 24 L CB 0.219 42.267 42.059 -0.019 0.000 1.186 24 L HN 0.579 nan 8.230 nan 0.000 0.453 25 D N 2.181 122.572 120.400 -0.015 0.000 2.440 25 D HA 0.103 4.750 4.640 0.013 0.000 0.252 25 D C 1.129 177.420 176.300 -0.015 0.000 1.180 25 D CA -0.342 53.648 54.000 -0.016 0.000 0.894 25 D CB 1.577 42.367 40.800 -0.017 0.000 1.111 25 D HN 0.579 nan 8.370 nan 0.000 0.544 26 T N -0.255 114.291 114.554 -0.014 0.000 3.072 26 T HA 0.043 4.401 4.350 0.013 0.000 0.266 26 T C 1.675 176.369 174.700 -0.010 0.000 1.127 26 T CA 0.693 62.787 62.100 -0.010 0.000 1.107 26 T CB 0.151 69.016 68.868 -0.006 0.000 0.910 26 T HN 0.290 nan 8.240 nan 0.000 0.513 27 G N 0.772 109.563 108.800 -0.016 0.000 2.777 27 G HA2 0.464 4.432 3.960 0.013 0.000 0.211 27 G HA3 0.464 4.432 3.960 0.013 0.000 0.211 27 G C 0.559 175.448 174.900 -0.019 0.000 1.149 27 G CA 0.035 45.124 45.100 -0.018 0.000 0.785 27 G HN 0.797 nan 8.290 nan 0.000 0.536 28 A N 0.771 123.580 122.820 -0.017 0.000 2.276 28 A HA 0.472 4.800 4.320 0.013 0.000 0.300 28 A C 0.877 178.457 177.584 -0.007 0.000 1.235 28 A CA -0.400 51.628 52.037 -0.016 0.000 0.867 28 A CB 0.580 19.570 19.000 -0.016 0.000 1.137 28 A HN 0.098 nan 8.150 nan 0.000 0.527 29 D N 1.113 121.511 120.400 -0.004 0.000 2.117 29 D HA -0.062 4.586 4.640 0.013 0.000 0.197 29 D C -0.053 176.253 176.300 0.009 0.000 0.987 29 D CA 1.546 55.549 54.000 0.005 0.000 0.829 29 D CB 0.232 41.038 40.800 0.010 0.000 0.961 29 D HN 0.579 nan 8.370 nan 0.000 0.460 30 D N -0.544 119.863 120.400 0.011 0.000 2.419 30 D HA 0.214 4.862 4.640 0.013 0.000 0.234 30 D C -0.433 175.875 176.300 0.013 0.000 1.014 30 D CA -0.346 53.664 54.000 0.018 0.000 0.919 30 D CB 1.862 42.679 40.800 0.028 0.000 1.366 30 D HN -0.255 nan 8.370 nan 0.000 0.490 31 T N 0.608 115.172 114.554 0.017 0.000 2.888 31 T HA 0.321 4.679 4.350 0.013 0.000 0.301 31 T C 0.032 174.742 174.700 0.018 0.000 1.001 31 T CA -0.143 61.965 62.100 0.013 0.000 1.147 31 T CB 0.430 69.308 68.868 0.016 0.000 0.931 31 T HN 0.031 nan 8.240 nan 0.000 0.541 32 V N 5.501 125.420 119.914 0.008 0.000 2.482 32 V HA 0.468 4.596 4.120 0.013 0.000 0.295 32 V C -0.279 175.814 176.094 -0.002 0.000 1.026 32 V CA -0.845 61.459 62.300 0.007 0.000 0.856 32 V CB 1.360 33.183 31.823 -0.000 0.000 1.001 32 V HN 0.707 nan 8.190 nan 0.000 0.424 33 L N 3.532 124.753 121.223 -0.003 0.000 2.333 33 L HA 0.612 4.960 4.340 0.013 0.000 0.269 33 L C 0.701 177.559 176.870 -0.020 0.000 1.010 33 L CA -0.789 54.042 54.840 -0.015 0.000 0.818 33 L CB 2.026 44.069 42.059 -0.025 0.000 1.306 33 L HN 0.821 nan 8.230 nan 0.000 0.430 34 E N 1.052 121.238 120.200 -0.023 0.000 2.442 34 E HA 0.013 4.371 4.350 0.013 0.000 0.260 34 E C -0.682 175.896 176.600 -0.035 0.000 1.148 34 E CA -0.660 55.725 56.400 -0.026 0.000 0.976 34 E CB 0.554 30.240 29.700 -0.023 0.000 0.967 34 E HN 0.332 nan 8.360 nan 0.000 0.454 35 E N 1.340 121.518 120.200 -0.036 0.000 2.465 35 E HA 0.028 4.386 4.350 0.013 0.000 0.260 35 E C 0.095 176.661 176.600 -0.056 0.000 0.980 35 E CA 0.708 57.079 56.400 -0.048 0.000 0.927 35 E CB 0.300 29.974 29.700 -0.044 0.000 0.934 35 E HN 0.533 nan 8.360 nan 0.000 0.459 36 M N -0.495 119.059 119.600 -0.077 0.000 2.732 36 M HA 0.344 4.831 4.480 0.013 0.000 0.272 36 M C -0.783 175.441 176.300 -0.127 0.000 1.203 36 M CA -0.819 54.427 55.300 -0.091 0.000 0.841 36 M CB 1.805 34.349 32.600 -0.094 0.000 1.685 36 M HN 0.064 nan 8.290 nan 0.000 0.492 37 S N 1.240 116.868 115.700 -0.121 0.000 2.513 37 S HA 0.803 5.281 4.470 0.013 0.000 0.276 37 S C -0.910 173.553 174.600 -0.228 0.000 1.254 37 S CA -0.558 57.558 58.200 -0.140 0.000 1.053 37 S CB 0.236 63.392 63.200 -0.073 0.000 0.958 37 S HN 0.543 nan 8.310 nan 0.000 0.491 38 L N 5.214 126.210 121.223 -0.377 0.000 2.371 38 L HA 0.602 4.950 4.340 0.013 0.000 0.262 38 L C -2.149 174.587 176.870 -0.222 0.000 1.006 38 L CA -2.140 52.424 54.840 -0.460 0.000 0.818 38 L CB 2.305 43.778 42.059 -0.976 0.000 1.354 38 L HN 0.487 nan 8.230 nan 0.000 0.415 39 P HA 0.522 nan 4.420 nan 0.000 0.281 39 P C -0.131 177.283 177.300 0.190 0.000 1.249 39 P CA 0.087 63.224 63.100 0.061 0.000 0.810 39 P CB 1.473 33.193 31.700 0.033 0.000 1.008 40 G N -1.117 107.816 108.800 0.222 0.000 2.631 40 G HA2 0.291 4.259 3.960 0.013 0.000 0.504 40 G HA3 0.291 4.259 3.960 0.013 0.000 0.504 40 G C -0.326 174.757 174.900 0.304 0.000 1.306 40 G CA -0.388 44.852 45.100 0.234 0.000 0.897 40 G HN 0.691 nan 8.290 nan 0.000 0.520 41 R N -0.455 120.149 120.500 0.173 0.000 2.582 41 R HA 0.711 5.059 4.340 0.013 0.000 0.271 41 R C 0.559 176.882 176.300 0.037 0.000 1.078 41 R CA 0.901 57.030 56.100 0.049 0.000 1.127 41 R CB 0.336 30.610 30.300 -0.043 0.000 1.038 41 R HN 1.987 nan 8.270 nan 0.000 0.500 42 W N 0.005 121.154 121.300 -0.252 0.000 3.047 42 W HA 0.647 5.315 4.660 0.014 0.000 0.341 42 W C -1.183 175.184 176.519 -0.254 0.000 1.225 42 W CA -1.106 55.965 57.345 -0.456 0.000 1.150 42 W CB 1.117 29.962 29.460 -1.024 0.000 1.470 42 W HN 0.829 nan 8.180 nan 0.000 0.578 43 K N 1.072 121.509 120.400 0.061 0.000 2.469 43 K HA 0.602 4.930 4.320 0.013 0.000 0.254 43 K C -2.946 173.805 176.600 0.251 0.000 0.939 43 K CA -1.833 54.456 56.287 0.003 0.000 0.812 43 K CB 2.706 35.168 32.500 -0.063 0.000 1.301 43 K HN 0.001 nan 8.250 nan 0.000 0.433 44 P HA 0.170 nan 4.420 nan 0.000 0.274 44 P C -1.299 176.074 177.300 0.122 0.000 1.231 44 P CA -0.297 62.943 63.100 0.233 0.000 0.790 44 P CB 1.070 32.897 31.700 0.212 0.000 0.951 45 K N 1.464 121.931 120.400 0.111 0.000 2.536 45 K HA 0.542 4.870 4.320 0.013 0.000 0.269 45 K C -1.089 175.572 176.600 0.101 0.000 0.965 45 K CA -0.763 55.578 56.287 0.091 0.000 0.860 45 K CB 1.562 34.114 32.500 0.085 0.000 1.423 45 K HN 0.311 nan 8.250 nan 0.000 0.438 46 M N 4.623 124.296 119.600 0.122 0.000 2.364 46 M HA 0.452 4.940 4.480 0.013 0.000 0.334 46 M C -0.274 176.186 176.300 0.267 0.000 1.107 46 M CA -0.753 54.665 55.300 0.198 0.000 0.988 46 M CB 0.961 33.677 32.600 0.193 0.000 1.673 46 M HN 0.627 nan 8.290 nan 0.000 0.441 47 I N -0.636 120.067 120.570 0.221 0.000 2.785 47 I HA 1.080 5.258 4.170 0.013 0.000 0.302 47 I C -0.256 175.694 176.117 -0.278 0.000 1.069 47 I CA -0.677 60.660 61.300 0.062 0.000 1.045 47 I CB 2.592 40.590 38.000 -0.003 0.000 1.236 47 I HN 0.656 nan 8.210 nan 0.000 0.429 48 G N 1.447 109.797 108.800 -0.750 0.000 2.684 48 G HA2 0.820 4.788 3.960 0.013 0.000 0.290 48 G HA3 0.820 4.788 3.960 0.013 0.000 0.290 48 G C -1.014 173.453 174.900 -0.722 0.000 1.425 48 G CA -0.415 43.843 45.100 -1.403 0.000 0.822 48 G HN 1.210 nan 8.290 nan 0.000 0.482 49 G N -1.242 107.237 108.800 -0.535 0.000 2.450 49 G HA2 0.428 4.396 3.960 0.013 0.000 0.273 49 G HA3 0.428 4.396 3.960 0.013 0.000 0.273 49 G C -0.900 173.905 174.900 -0.158 0.000 1.221 49 G CA -0.853 44.094 45.100 -0.255 0.000 0.900 49 G HN 0.785 nan 8.290 nan 0.000 0.483 50 I N 1.956 122.470 120.570 -0.094 0.000 2.741 50 I HA 0.265 4.443 4.170 0.013 0.000 0.288 50 I C 1.621 177.709 176.117 -0.048 0.000 1.192 50 I CA 2.208 63.477 61.300 -0.053 0.000 1.426 50 I CB 0.496 38.473 38.000 -0.039 0.000 1.367 50 I HN 1.502 nan 8.210 nan 0.000 0.563 51 G N 3.590 112.377 108.800 -0.020 0.000 2.213 51 G HA2 -0.015 3.953 3.960 0.013 0.000 0.236 51 G HA3 -0.015 3.953 3.960 0.013 0.000 0.236 51 G C 0.505 175.415 174.900 0.017 0.000 0.991 51 G CA -0.202 44.895 45.100 -0.004 0.000 0.629 51 G HN 1.576 nan 8.290 nan 0.000 0.517 52 G N -1.358 107.447 108.800 0.010 0.000 2.396 52 G HA2 0.377 4.344 3.960 0.013 0.000 0.254 52 G HA3 0.377 4.344 3.960 0.013 0.000 0.254 52 G C -0.555 174.350 174.900 0.009 0.000 1.248 52 G CA -0.143 45.022 45.100 0.107 0.000 1.033 52 G HN 1.114 nan 8.290 nan 0.000 0.502 53 F N 0.573 120.526 119.950 0.005 0.000 2.483 53 F HA 0.822 5.356 4.527 0.011 0.000 0.329 53 F C 1.041 176.844 175.800 0.006 0.000 1.064 53 F CA -0.307 57.696 58.000 0.006 0.000 0.986 53 F CB 1.796 40.801 39.000 0.008 0.000 1.218 53 F HN 0.650 nan 8.300 nan 0.000 0.484 54 I N -0.760 119.904 120.570 0.157 0.000 2.785 54 I HA 0.563 4.741 4.170 0.013 0.000 0.302 54 I C -1.063 175.122 176.117 0.114 0.000 1.069 54 I CA -1.115 60.246 61.300 0.103 0.000 1.045 54 I CB 2.137 40.161 38.000 0.040 0.000 1.236 54 I HN 0.443 nan 8.210 nan 0.000 0.429 55 K N 3.961 124.410 120.400 0.082 0.000 2.205 55 K HA 0.666 4.994 4.320 0.013 0.000 0.279 55 K C -0.824 175.803 176.600 0.044 0.000 1.027 55 K CA -0.580 55.751 56.287 0.072 0.000 0.932 55 K CB 1.459 33.995 32.500 0.061 0.000 1.032 55 K HN 0.685 nan 8.250 nan 0.000 0.466 56 V N 0.635 120.578 119.914 0.047 0.000 3.102 56 V HA 0.618 4.746 4.120 0.013 0.000 0.312 56 V C -0.997 175.105 176.094 0.014 0.000 1.135 56 V CA -1.279 61.033 62.300 0.020 0.000 1.022 56 V CB 1.789 33.633 31.823 0.035 0.000 1.056 56 V HN 0.772 nan 8.190 nan 0.000 0.436 57 R N 1.567 122.036 120.500 -0.051 0.000 2.294 57 R HA 0.477 4.825 4.340 0.013 0.000 0.319 57 R C -0.635 175.664 176.300 -0.003 0.000 0.984 57 R CA -0.439 55.594 56.100 -0.112 0.000 0.861 57 R CB 1.751 31.705 30.300 -0.577 0.000 1.104 57 R HN 0.887 nan 8.270 nan 0.000 0.451 58 Q N 3.600 123.423 119.800 0.038 0.000 2.331 58 Q HA 0.187 4.535 4.340 0.013 0.000 0.257 58 Q C -1.409 174.579 176.000 -0.020 0.000 0.957 58 Q CA -0.408 55.432 55.803 0.061 0.000 0.923 58 Q CB 0.649 29.431 28.738 0.074 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.443 59 Y N 2.389 122.760 120.300 0.119 0.000 2.341 59 Y HA 0.327 4.879 4.550 0.003 0.000 0.337 59 Y C -0.041 175.906 175.900 0.078 0.000 1.014 59 Y CA -0.656 57.515 58.100 0.118 0.000 1.111 59 Y CB 1.417 39.928 38.460 0.085 0.000 1.194 59 Y HN 0.586 nan 8.280 nan 0.000 0.462 60 D N 1.348 121.868 120.400 0.200 0.000 2.384 60 D HA 0.195 4.843 4.640 0.013 0.000 0.250 60 D C -0.443 175.927 176.300 0.117 0.000 1.029 60 D CA -0.533 53.544 54.000 0.128 0.000 0.990 60 D CB 1.192 42.042 40.800 0.083 0.000 1.175 60 D HN 0.556 nan 8.370 nan 0.000 0.532 61 Q N -0.199 119.649 119.800 0.081 0.000 2.435 61 Q HA -0.168 4.179 4.340 0.013 0.000 0.312 61 Q C -0.529 175.508 176.000 0.062 0.000 1.333 61 Q CA 0.378 56.219 55.803 0.063 0.000 0.883 61 Q CB -0.831 27.941 28.738 0.056 0.000 1.170 61 Q HN 0.337 nan 8.270 nan 0.000 0.443 62 I N 0.873 121.479 120.570 0.061 0.000 2.428 62 I HA 0.234 4.412 4.170 0.013 0.000 0.296 62 I C 0.576 176.707 176.117 0.024 0.000 0.985 62 I CA -0.617 60.705 61.300 0.037 0.000 1.260 62 I CB 1.174 39.191 38.000 0.029 0.000 1.389 62 I HN 0.241 nan 8.210 nan 0.000 0.484 63 L N 7.441 128.671 121.223 0.013 0.000 2.290 63 L HA 0.486 4.834 4.340 0.013 0.000 0.284 63 L C -0.656 176.217 176.870 0.005 0.000 1.078 63 L CA -0.001 54.846 54.840 0.011 0.000 0.815 63 L CB 0.662 42.727 42.059 0.009 0.000 1.162 63 L HN 0.442 nan 8.230 nan 0.000 0.435 64 I N 4.626 125.203 120.570 0.012 0.000 2.582 64 I HA 0.322 4.500 4.170 0.013 0.000 0.292 64 I C -0.415 175.714 176.117 0.021 0.000 1.066 64 I CA -0.704 60.602 61.300 0.010 0.000 1.053 64 I CB 2.524 40.528 38.000 0.008 0.000 1.241 64 I HN 0.546 nan 8.210 nan 0.000 0.421 65 E N 6.464 126.677 120.200 0.020 0.000 2.156 65 E HA 0.552 4.910 4.350 0.013 0.000 0.279 65 E C -1.025 175.598 176.600 0.040 0.000 0.965 65 E CA -0.491 55.930 56.400 0.035 0.000 0.789 65 E CB 2.281 31.996 29.700 0.025 0.000 1.098 65 E HN 0.399 nan 8.360 nan 0.000 0.397 66 I N 2.519 123.127 120.570 0.063 0.000 2.420 66 I HA 0.149 4.327 4.170 0.013 0.000 0.282 66 I C -0.285 175.889 176.117 0.096 0.000 1.019 66 I CA -0.718 60.612 61.300 0.051 0.000 1.130 66 I CB 1.184 39.194 38.000 0.018 0.000 1.262 66 I HN 0.714 nan 8.210 nan 0.000 0.454 67 C N 4.978 124.327 119.300 0.082 0.000 4.350 67 C HA -0.156 4.312 4.460 0.013 0.000 0.302 67 C C 1.671 176.789 174.990 0.213 0.000 1.390 67 C CA 0.667 59.758 59.018 0.121 0.000 2.016 67 C CB -2.475 25.324 27.740 0.099 0.000 1.271 67 C HN 1.315 nan 8.230 nan 0.000 0.760 68 G N -1.344 107.530 108.800 0.123 0.000 2.205 68 G HA2 -0.255 3.712 3.960 0.013 0.000 0.261 68 G HA3 -0.255 3.712 3.960 0.013 0.000 0.261 68 G C -0.291 174.610 174.900 0.002 0.000 0.980 68 G CA 0.720 45.848 45.100 0.045 0.000 0.632 68 G HN 0.877 nan 8.290 nan 0.000 0.533 69 H N 1.279 120.351 119.070 0.002 0.000 2.562 69 H HA 0.641 5.204 4.556 0.012 0.000 0.314 69 H C 0.686 176.015 175.328 0.002 0.000 1.079 69 H CA 0.687 56.737 56.048 0.002 0.000 1.349 69 H CB 1.066 30.830 29.762 0.003 0.000 1.432 69 H HN 0.654 nan 8.280 nan 0.000 0.479 70 K N 1.564 122.011 120.400 0.079 0.000 2.205 70 K HA 0.799 5.127 4.320 0.013 0.000 0.279 70 K C -0.294 176.344 176.600 0.062 0.000 1.027 70 K CA -0.257 56.063 56.287 0.054 0.000 0.932 70 K CB 0.811 33.325 32.500 0.023 0.000 1.032 70 K HN 0.827 nan 8.250 nan 0.000 0.466 71 A N 1.644 124.493 122.820 0.048 0.000 2.520 71 A HA 0.779 5.107 4.320 0.013 0.000 0.298 71 A C -1.440 176.163 177.584 0.031 0.000 1.051 71 A CA -0.545 51.517 52.037 0.041 0.000 0.690 71 A CB 0.966 19.989 19.000 0.040 0.000 1.281 71 A HN 0.630 nan 8.150 nan 0.000 0.402 72 I N 1.170 121.757 120.570 0.029 0.000 2.474 72 I HA 0.814 4.992 4.170 0.013 0.000 0.294 72 I C 0.725 176.860 176.117 0.031 0.000 1.005 72 I CA 0.480 61.797 61.300 0.028 0.000 1.113 72 I CB 2.113 40.130 38.000 0.027 0.000 1.289 72 I HN 1.129 nan 8.210 nan 0.000 0.436 73 G N 2.591 111.412 108.800 0.036 0.000 2.321 73 G HA2 0.305 4.273 3.960 0.013 0.000 0.296 73 G HA3 0.305 4.273 3.960 0.013 0.000 0.296 73 G C -1.263 173.670 174.900 0.054 0.000 1.287 73 G CA -0.733 44.391 45.100 0.040 0.000 0.846 73 G HN 0.403 nan 8.290 nan 0.000 0.508 74 T N 0.137 114.726 114.554 0.058 0.000 2.919 74 T HA 0.492 4.850 4.350 0.013 0.000 0.302 74 T C -0.096 174.650 174.700 0.077 0.000 1.031 74 T CA 0.132 62.279 62.100 0.079 0.000 1.127 74 T CB 1.209 70.119 68.868 0.069 0.000 0.952 74 T HN 0.670 nan 8.240 nan 0.000 0.540 75 V N 4.914 124.895 119.914 0.111 0.000 2.531 75 V HA 0.407 4.535 4.120 0.013 0.000 0.301 75 V C -0.203 175.980 176.094 0.149 0.000 1.034 75 V CA -0.888 61.470 62.300 0.095 0.000 0.865 75 V CB 1.623 33.479 31.823 0.055 0.000 0.995 75 V HN 0.699 nan 8.190 nan 0.000 0.424 76 L N 5.018 126.301 121.223 0.101 0.000 2.312 76 L HA 0.692 5.040 4.340 0.013 0.000 0.281 76 L C -0.578 176.339 176.870 0.079 0.000 1.070 76 L CA -0.721 54.181 54.840 0.102 0.000 0.805 76 L CB 1.657 43.754 42.059 0.064 0.000 1.174 76 L HN 0.330 nan 8.230 nan 0.000 0.434 77 V N 1.968 121.934 119.914 0.087 0.000 2.487 77 V HA 0.939 5.067 4.120 0.013 0.000 0.298 77 V C 0.327 176.419 176.094 -0.003 0.000 1.028 77 V CA -0.206 62.115 62.300 0.035 0.000 0.860 77 V CB 1.393 33.245 31.823 0.048 0.000 0.991 77 V HN 1.029 nan 8.190 nan 0.000 0.427 78 G N 5.098 113.890 108.800 -0.015 0.000 2.341 78 G HA2 0.419 4.386 3.960 0.013 0.000 0.299 78 G HA3 0.419 4.386 3.960 0.013 0.000 0.299 78 G C -3.155 171.735 174.900 -0.017 0.000 1.274 78 G CA -0.471 44.617 45.100 -0.021 0.000 0.853 78 G HN 0.395 nan 8.290 nan 0.000 0.493 79 P HA 0.208 nan 4.420 nan 0.000 0.220 79 P C 0.164 177.458 177.300 -0.010 0.000 1.806 79 P CA 0.263 63.357 63.100 -0.010 0.000 0.976 79 P CB -0.026 31.671 31.700 -0.005 0.000 1.952 80 T N 2.101 116.648 114.554 -0.012 0.000 2.897 80 T HA 0.273 4.631 4.350 0.013 0.000 0.294 80 T C -1.024 173.667 174.700 -0.015 0.000 1.004 80 T CA -1.766 60.325 62.100 -0.015 0.000 1.106 80 T CB 0.569 69.427 68.868 -0.016 0.000 0.949 80 T HN 0.082 nan 8.240 nan 0.000 0.520 81 P HA 0.168 nan 4.420 nan 0.000 0.233 81 P C -0.237 177.055 177.300 -0.013 0.000 1.167 81 P CA 0.291 63.383 63.100 -0.013 0.000 0.770 81 P CB 0.280 31.972 31.700 -0.013 0.000 0.837 82 V N 0.342 120.248 119.914 -0.014 0.000 2.932 82 V HA 0.209 4.337 4.120 0.013 0.000 0.307 82 V C -0.588 175.498 176.094 -0.013 0.000 1.147 82 V CA -1.002 61.290 62.300 -0.013 0.000 0.951 82 V CB 2.339 34.155 31.823 -0.012 0.000 1.031 82 V HN -0.109 nan 8.190 nan 0.000 0.426 83 N N 4.035 122.727 118.700 -0.012 0.000 2.497 83 N HA 0.349 5.097 4.740 0.013 0.000 0.268 83 N C -0.853 174.651 175.510 -0.011 0.000 1.171 83 N CA -0.097 52.945 53.050 -0.013 0.000 0.948 83 N CB 0.983 39.462 38.487 -0.013 0.000 1.069 83 N HN 0.388 nan 8.380 nan 0.000 0.460 84 I N 3.653 124.217 120.570 -0.011 0.000 2.418 84 I HA 0.308 4.486 4.170 0.013 0.000 0.287 84 I C -0.060 176.053 176.117 -0.008 0.000 1.008 84 I CA -0.649 60.644 61.300 -0.011 0.000 1.104 84 I CB 1.468 39.460 38.000 -0.013 0.000 1.264 84 I HN 0.200 nan 8.210 nan 0.000 0.438 85 I N 5.683 126.248 120.570 -0.008 0.000 2.301 85 I HA 0.358 4.535 4.170 0.013 0.000 0.292 85 I C 0.956 177.069 176.117 -0.007 0.000 1.046 85 I CA -0.044 61.252 61.300 -0.007 0.000 1.282 85 I CB 0.558 38.552 38.000 -0.010 0.000 1.409 85 I HN 0.571 nan 8.210 nan 0.000 0.484 86 G N 5.688 114.486 108.800 -0.003 0.000 2.535 86 G HA2 0.377 4.345 3.960 0.013 0.000 0.303 86 G HA3 0.377 4.345 3.960 0.013 0.000 0.303 86 G C 0.893 175.792 174.900 -0.001 0.000 1.237 86 G CA -0.558 44.541 45.100 -0.003 0.000 0.986 86 G HN 0.571 nan 8.290 nan 0.000 0.494 87 R N 0.096 120.595 120.500 -0.001 0.000 2.127 87 R HA -0.144 4.204 4.340 0.013 0.000 0.238 87 R C 2.370 178.672 176.300 0.004 0.000 1.134 87 R CA 1.488 57.589 56.100 0.000 0.000 0.975 87 R CB -0.156 30.145 30.300 0.002 0.000 0.865 87 R HN 0.717 nan 8.270 nan 0.000 0.447 88 N N 1.193 119.898 118.700 0.009 0.000 2.289 88 N HA -0.182 4.565 4.740 0.013 0.000 0.184 88 N C 1.503 177.020 175.510 0.013 0.000 1.016 88 N CA 1.407 54.465 53.050 0.013 0.000 0.872 88 N CB -0.177 38.322 38.487 0.020 0.000 0.973 88 N HN 0.305 nan 8.380 nan 0.000 0.433 89 L N -0.219 121.010 121.223 0.009 0.000 2.470 89 L HA 0.223 4.571 4.340 0.013 0.000 0.219 89 L C 2.364 179.233 176.870 -0.003 0.000 1.071 89 L CA -0.007 54.838 54.840 0.007 0.000 0.850 89 L CB -0.126 41.938 42.059 0.008 0.000 1.040 89 L HN -0.023 nan 8.230 nan 0.000 0.475 90 L N 0.235 121.452 121.223 -0.010 0.000 2.127 90 L HA -0.189 4.159 4.340 0.013 0.000 0.211 90 L C 2.809 179.666 176.870 -0.020 0.000 1.089 90 L CA 1.914 56.740 54.840 -0.023 0.000 0.757 90 L CB -1.044 41.002 42.059 -0.021 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.434 91 T N -3.692 110.858 114.554 -0.008 0.000 2.788 91 T HA -0.192 4.166 4.350 0.013 0.000 0.268 91 T C 1.822 176.522 174.700 0.001 0.000 1.044 91 T CA 0.781 62.879 62.100 -0.003 0.000 1.139 91 T CB -0.204 68.666 68.868 0.003 0.000 0.867 91 T HN 0.249 nan 8.240 nan 0.000 0.454 92 Q N 1.256 121.060 119.800 0.006 0.000 2.297 92 Q HA 0.156 4.503 4.340 0.013 0.000 0.204 92 Q C 2.358 178.375 176.000 0.030 0.000 0.962 92 Q CA 0.936 56.751 55.803 0.020 0.000 0.879 92 Q CB -0.381 28.372 28.738 0.025 0.000 0.947 92 Q HN 0.902 nan 8.270 nan 0.000 0.462 93 I N -4.175 116.395 120.570 0.000 0.000 3.875 93 I HA 0.378 4.556 4.170 0.013 0.000 0.329 93 I C 0.773 176.859 176.117 -0.051 0.000 1.295 93 I CA 0.524 61.808 61.300 -0.026 0.000 1.129 93 I CB -0.039 37.860 38.000 -0.168 0.000 1.008 93 I HN 0.103 nan 8.210 nan 0.000 0.413 94 G N 1.565 110.353 108.800 -0.021 0.000 2.160 94 G HA2 -0.306 3.662 3.960 0.013 0.000 0.244 94 G HA3 -0.306 3.662 3.960 0.013 0.000 0.244 94 G C 0.223 175.102 174.900 -0.036 0.000 1.022 94 G CA 0.094 45.186 45.100 -0.015 0.000 0.741 94 G HN 0.600 nan 8.290 nan 0.000 0.508 95 C N 2.123 121.392 119.300 -0.051 0.000 2.585 95 C HA 0.754 5.222 4.460 0.013 0.000 0.406 95 C C 1.227 176.201 174.990 -0.027 0.000 1.312 95 C CA 0.759 59.748 59.018 -0.049 0.000 1.924 95 C CB -0.621 27.084 27.740 -0.058 0.000 2.578 95 C HN 1.016 nan 8.230 nan 0.000 0.580 96 T N 4.706 119.248 114.554 -0.021 0.000 2.916 96 T HA 0.602 4.960 4.350 0.013 0.000 0.292 96 T C -0.715 173.985 174.700 0.001 0.000 1.055 96 T CA -0.839 61.254 62.100 -0.011 0.000 1.009 96 T CB 1.009 69.867 68.868 -0.016 0.000 1.118 96 T HN 0.592 nan 8.240 nan 0.000 0.497 97 L N 1.882 123.116 121.223 0.018 0.000 2.326 97 L HA 0.528 4.876 4.340 0.013 0.000 0.278 97 L C -0.277 176.622 176.870 0.050 0.000 1.092 97 L CA -0.651 54.224 54.840 0.058 0.000 0.810 97 L CB 0.744 42.867 42.059 0.107 0.000 1.153 97 L HN 0.738 nan 8.230 nan 0.000 0.439 98 N N 3.127 121.876 118.700 0.081 0.000 2.371 98 N HA 0.706 5.454 4.740 0.013 0.000 0.291 98 N C -1.217 174.372 175.510 0.132 0.000 1.053 98 N CA -0.488 52.569 53.050 0.010 0.000 0.870 98 N CB 1.933 40.414 38.487 -0.010 0.000 1.503 98 N HN 0.401 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.535 4.527 0.013 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574