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 1v3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGGET XXXXXXXXXX DATA SEQUENCE XXXELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEEDEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 1.848 122.263 120.400 0.025 0.000 2.512 2 K HA 0.784 5.094 4.320 -0.015 0.000 0.263 2 K C -1.796 174.825 176.600 0.035 0.000 0.966 2 K CA -0.870 55.438 56.287 0.034 0.000 0.851 2 K CB 2.910 35.437 32.500 0.044 0.000 1.395 2 K HN 0.662 nan 8.250 nan 0.000 0.440 3 L N 2.795 124.043 121.223 0.042 0.000 2.316 3 L HA 0.506 4.836 4.340 -0.015 0.000 0.280 3 L C -0.982 175.926 176.870 0.064 0.000 1.006 3 L CA -0.341 54.526 54.840 0.045 0.000 0.836 3 L CB 0.723 42.806 42.059 0.039 0.000 1.221 3 L HN 0.527 nan 8.230 nan 0.000 0.418 4 I N 5.765 126.375 120.570 0.065 0.000 2.325 4 I HA 0.335 4.496 4.170 -0.015 0.000 0.291 4 I C -0.567 175.606 176.117 0.093 0.000 1.019 4 I CA -0.676 60.672 61.300 0.080 0.000 1.302 4 I CB 1.453 39.492 38.000 0.065 0.000 1.401 4 I HN 0.246 nan 8.210 nan 0.000 0.485 5 V N 6.407 126.407 119.914 0.143 0.000 2.357 5 V HA 0.635 4.746 4.120 -0.015 0.000 0.284 5 V C 0.209 176.412 176.094 0.181 0.000 1.018 5 V CA -0.456 61.947 62.300 0.172 0.000 0.841 5 V CB 1.276 33.234 31.823 0.225 0.000 0.991 5 V HN 0.823 nan 8.190 nan 0.000 0.437 6 A N 6.395 129.282 122.820 0.110 0.000 2.343 6 A HA 0.899 5.210 4.320 -0.015 0.000 0.316 6 A C -0.793 176.832 177.584 0.068 0.000 1.104 6 A CA -0.527 51.545 52.037 0.059 0.000 0.768 6 A CB 0.939 19.955 19.000 0.027 0.000 1.213 6 A HN 0.772 nan 8.150 nan 0.000 0.456 7 I N 3.482 124.085 120.570 0.055 0.000 2.355 7 I HA 0.497 4.658 4.170 -0.015 0.000 0.288 7 I C -0.105 176.028 176.117 0.025 0.000 0.999 7 I CA -0.719 60.619 61.300 0.062 0.000 1.163 7 I CB 1.581 39.642 38.000 0.102 0.000 1.316 7 I HN 0.573 nan 8.210 nan 0.000 0.454 8 V N 2.989 122.918 119.914 0.025 0.000 3.141 8 V HA 0.624 4.735 4.120 -0.015 0.000 0.312 8 V C -0.161 175.941 176.094 0.013 0.000 1.157 8 V CA -1.258 61.048 62.300 0.010 0.000 1.041 8 V CB 1.850 33.678 31.823 0.008 0.000 1.071 8 V HN 0.635 nan 8.190 nan 0.000 0.441 9 R N 1.648 122.149 120.500 0.002 0.000 2.537 9 R HA 0.286 4.616 4.340 -0.015 0.000 0.280 9 R C -1.879 174.425 176.300 0.007 0.000 1.058 9 R CA -0.978 55.123 56.100 0.001 0.000 1.057 9 R CB 0.542 30.834 30.300 -0.013 0.000 0.973 9 R HN 0.569 nan 8.270 nan 0.000 0.438 10 P HA -0.228 nan 4.420 nan 0.000 0.216 10 P C 0.728 178.033 177.300 0.007 0.000 1.150 10 P CA 1.187 64.295 63.100 0.013 0.000 0.837 10 P CB 0.156 31.867 31.700 0.018 0.000 0.786 11 E N -0.402 119.799 120.200 0.003 0.000 2.478 11 E HA -0.134 4.207 4.350 -0.015 0.000 0.198 11 E C 1.124 177.723 176.600 -0.001 0.000 1.046 11 E CA 0.985 57.385 56.400 -0.000 0.000 0.870 11 E CB -0.428 29.270 29.700 -0.004 0.000 0.818 11 E HN 0.212 nan 8.360 nan 0.000 0.527 12 K N 0.331 120.731 120.400 -0.000 0.000 2.355 12 K HA 0.130 4.441 4.320 -0.015 0.000 0.198 12 K C 1.775 178.378 176.600 0.005 0.000 1.039 12 K CA -0.190 56.098 56.287 0.001 0.000 1.075 12 K CB 0.118 32.617 32.500 -0.002 0.000 0.870 12 K HN 0.099 nan 8.250 nan 0.000 0.540 13 L N 2.364 123.591 121.223 0.007 0.000 1.990 13 L HA -0.225 4.106 4.340 -0.015 0.000 0.213 13 L C 1.459 178.334 176.870 0.008 0.000 1.072 13 L CA 2.002 56.848 54.840 0.010 0.000 0.755 13 L CB -0.797 41.268 42.059 0.010 0.000 0.889 13 L HN 0.228 nan 8.230 nan 0.000 0.432 14 N N -0.913 117.789 118.700 0.002 0.000 2.061 14 N HA -0.238 4.492 4.740 -0.015 0.000 0.193 14 N C 1.606 177.118 175.510 0.004 0.000 1.030 14 N CA 1.672 54.721 53.050 -0.003 0.000 0.856 14 N CB -0.164 38.318 38.487 -0.008 0.000 1.023 14 N HN 0.558 nan 8.380 nan 0.000 0.424 15 E N 0.527 120.731 120.200 0.007 0.000 2.051 15 E HA -0.151 4.190 4.350 -0.015 0.000 0.192 15 E C 2.183 178.797 176.600 0.023 0.000 0.991 15 E CA 1.042 57.449 56.400 0.013 0.000 0.799 15 E CB -0.077 29.628 29.700 0.009 0.000 0.748 15 E HN 0.147 nan 8.360 nan 0.000 0.449 16 V N 1.843 121.770 119.914 0.021 0.000 2.255 16 V HA -0.284 3.827 4.120 -0.015 0.000 0.247 16 V C 2.404 178.526 176.094 0.045 0.000 1.051 16 V CA 1.657 63.974 62.300 0.029 0.000 1.018 16 V CB -0.562 31.276 31.823 0.024 0.000 0.641 16 V HN 0.270 nan 8.190 nan 0.000 0.445 17 L N -0.603 120.644 121.223 0.040 0.000 2.079 17 L HA -0.231 4.100 4.340 -0.015 0.000 0.210 17 L C 2.606 179.528 176.870 0.086 0.000 1.081 17 L CA 1.760 56.633 54.840 0.054 0.000 0.752 17 L CB -0.653 41.419 42.059 0.022 0.000 0.896 17 L HN 0.333 nan 8.230 nan 0.000 0.433 18 K N 0.038 120.476 120.400 0.063 0.000 2.057 18 K HA -0.123 4.187 4.320 -0.015 0.000 0.206 18 K C 2.264 178.946 176.600 0.136 0.000 1.050 18 K CA 1.359 57.700 56.287 0.091 0.000 0.935 18 K CB -0.278 32.251 32.500 0.048 0.000 0.715 18 K HN 0.272 nan 8.250 nan 0.000 0.439 19 A N 1.394 124.268 122.820 0.091 0.000 1.933 19 A HA -0.111 4.200 4.320 -0.015 0.000 0.218 19 A C 2.121 179.761 177.584 0.093 0.000 1.175 19 A CA 1.192 53.276 52.037 0.078 0.000 0.628 19 A CB -0.575 18.455 19.000 0.049 0.000 0.814 19 A HN 0.141 nan 8.150 nan 0.000 0.444 20 L N -2.312 118.977 121.223 0.109 0.000 2.027 20 L HA -0.125 4.205 4.340 -0.015 0.000 0.206 20 L C 2.459 179.414 176.870 0.141 0.000 1.074 20 L CA 1.467 56.375 54.840 0.113 0.000 0.745 20 L CB -0.558 41.566 42.059 0.110 0.000 0.898 20 L HN 0.462 nan 8.230 nan 0.000 0.433 21 F N 0.862 120.831 119.950 0.031 0.000 2.126 21 F HA -0.302 4.216 4.527 -0.016 0.000 0.299 21 F C 2.771 178.592 175.800 0.035 0.000 1.096 21 F CA 1.999 60.017 58.000 0.030 0.000 1.255 21 F CB -0.279 38.733 39.000 0.020 0.000 0.997 21 F HN 0.080 nan 8.300 nan 0.000 0.479 22 Q N 0.032 119.900 119.800 0.114 0.000 2.124 22 Q HA -0.140 4.191 4.340 -0.015 0.000 0.202 22 Q C 1.803 177.783 176.000 -0.032 0.000 0.977 22 Q CA 1.319 57.135 55.803 0.022 0.000 0.850 22 Q CB -0.345 28.438 28.738 0.075 0.000 0.901 22 Q HN 0.425 nan 8.270 nan 0.000 0.429 23 A N 0.250 123.072 122.820 0.004 0.000 2.276 23 A HA 0.000 4.311 4.320 -0.015 0.000 0.212 23 A C -0.034 177.579 177.584 0.049 0.000 1.230 23 A CA 0.649 52.695 52.037 0.015 0.000 0.844 23 A CB -0.256 18.767 19.000 0.039 0.000 0.860 23 A HN 0.604 nan 8.150 nan 0.000 0.486 24 E N -2.045 118.133 120.200 -0.036 0.000 3.070 24 E HA -0.141 4.200 4.350 -0.015 0.000 0.285 24 E C -0.684 175.931 176.600 0.025 0.000 0.972 24 E CA 0.595 56.973 56.400 -0.036 0.000 0.915 24 E CB -2.097 27.665 29.700 0.104 0.000 1.466 24 E HN 0.323 nan 8.360 nan 0.000 0.432 25 V N 1.184 121.119 119.914 0.035 0.000 2.294 25 V HA 0.202 4.313 4.120 -0.015 0.000 0.272 25 V C 1.147 177.267 176.094 0.042 0.000 1.027 25 V CA -0.087 62.238 62.300 0.042 0.000 0.823 25 V CB 1.037 32.920 31.823 0.100 0.000 1.030 25 V HN 0.212 nan 8.190 nan 0.000 0.457 26 R N 2.856 123.363 120.500 0.012 0.000 2.195 26 R HA 0.231 4.562 4.340 -0.015 0.000 0.197 26 R C 1.313 177.649 176.300 0.061 0.000 0.990 26 R CA 0.369 56.521 56.100 0.087 0.000 1.048 26 R CB 0.418 30.768 30.300 0.084 0.000 0.997 26 R HN 0.678 nan 8.270 nan 0.000 0.502 27 G N 2.806 111.611 108.800 0.008 0.000 2.354 27 G HA2 0.441 4.392 3.960 -0.015 0.000 0.266 27 G HA3 0.441 4.392 3.960 -0.015 0.000 0.266 27 G C -0.462 174.448 174.900 0.016 0.000 1.242 27 G CA -0.085 45.018 45.100 0.004 0.000 0.923 27 G HN 0.130 nan 8.290 nan 0.000 0.476 28 L N -0.277 120.962 121.223 0.026 0.000 2.794 28 L HA 0.843 5.173 4.340 -0.015 0.000 0.261 28 L C -0.549 176.338 176.870 0.028 0.000 0.989 28 L CA -0.906 53.952 54.840 0.030 0.000 0.900 28 L CB 1.431 43.514 42.059 0.041 0.000 1.473 28 L HN 0.287 nan 8.230 nan 0.000 0.414 29 T N 2.244 116.815 114.554 0.028 0.000 2.893 29 T HA 0.897 5.238 4.350 -0.015 0.000 0.293 29 T C -1.090 173.627 174.700 0.028 0.000 1.027 29 T CA -0.416 61.699 62.100 0.025 0.000 0.988 29 T CB 1.705 70.587 68.868 0.023 0.000 1.043 29 T HN 1.028 nan 8.240 nan 0.000 0.461 30 L N 0.021 121.259 121.223 0.025 0.000 2.479 30 L HA 1.034 5.365 4.340 -0.015 0.000 0.255 30 L C -0.545 176.339 176.870 0.023 0.000 1.026 30 L CA -0.830 54.026 54.840 0.027 0.000 0.842 30 L CB 1.914 43.989 42.059 0.027 0.000 1.444 30 L HN 0.728 nan 8.230 nan 0.000 0.409 31 S N -0.616 115.099 115.700 0.026 0.000 2.588 31 S HA 0.780 5.241 4.470 -0.015 0.000 0.269 31 S C -1.261 173.354 174.600 0.026 0.000 1.157 31 S CA -1.209 57.005 58.200 0.023 0.000 0.824 31 S CB 1.769 64.982 63.200 0.022 0.000 1.126 31 S HN 0.777 nan 8.310 nan 0.000 0.464 32 R N 0.870 121.384 120.500 0.024 0.000 2.349 32 R HA 0.764 5.095 4.340 -0.015 0.000 0.299 32 R C 0.008 176.326 176.300 0.029 0.000 1.027 32 R CA -0.564 55.552 56.100 0.027 0.000 0.958 32 R CB 0.976 31.290 30.300 0.023 0.000 1.047 32 R HN 0.917 nan 8.270 nan 0.000 0.468 33 V N -0.919 119.017 119.914 0.036 0.000 3.160 33 V HA 0.539 4.650 4.120 -0.015 0.000 0.310 33 V C -0.886 175.235 176.094 0.045 0.000 1.181 33 V CA -1.180 61.143 62.300 0.039 0.000 1.047 33 V CB 2.666 34.516 31.823 0.045 0.000 1.068 33 V HN 0.431 nan 8.190 nan 0.000 0.441 34 Q N 0.777 120.604 119.800 0.044 0.000 2.333 34 Q HA 0.808 5.139 4.340 -0.015 0.000 0.267 34 Q C -0.096 175.944 176.000 0.066 0.000 1.012 34 Q CA 0.119 55.951 55.803 0.049 0.000 0.824 34 Q CB 1.866 30.620 28.738 0.027 0.000 1.290 34 Q HN 1.312 nan 8.270 nan 0.000 0.449 35 G N 0.519 109.375 108.800 0.094 0.000 2.694 35 G HA2 0.538 4.489 3.960 -0.015 0.000 0.290 35 G HA3 0.538 4.489 3.960 -0.015 0.000 0.290 35 G C -1.836 173.170 174.900 0.176 0.000 1.386 35 G CA -0.390 44.783 45.100 0.121 0.000 0.872 35 G HN 0.555 nan 8.290 nan 0.000 0.475 36 H N -1.482 117.630 119.070 0.070 0.000 2.717 36 H HA 0.683 5.238 4.556 -0.002 0.000 0.366 36 H C 0.344 175.720 175.328 0.080 0.000 1.132 36 H CA 0.306 56.400 56.048 0.077 0.000 1.180 36 H CB 1.926 31.713 29.762 0.041 0.000 1.678 36 H HN 0.813 nan 8.280 nan 0.000 0.537 37 G N 0.653 109.261 108.800 -0.320 0.000 2.521 37 G HA2 0.371 4.322 3.960 -0.015 0.000 0.323 37 G HA3 0.371 4.322 3.960 -0.015 0.000 0.323 37 G C 0.884 175.709 174.900 -0.125 0.000 1.211 37 G CA -0.482 44.531 45.100 -0.146 0.000 0.979 37 G HN 0.809 nan 8.290 nan 0.000 0.490 38 G N -1.329 107.457 108.800 -0.023 0.000 2.559 38 G HA2 0.151 4.102 3.960 -0.015 0.000 0.216 38 G HA3 0.151 4.102 3.960 -0.015 0.000 0.216 38 G C 0.484 175.382 174.900 -0.003 0.000 1.126 38 G CA 0.558 45.670 45.100 0.020 0.000 0.778 38 G HN 0.570 nan 8.290 nan 0.000 0.543 39 E N -0.441 119.721 120.200 -0.064 0.000 2.314 39 E HA 0.382 4.723 4.350 -0.015 0.000 0.272 39 E C -0.403 176.130 176.600 -0.111 0.000 0.884 39 E CA -0.687 55.681 56.400 -0.052 0.000 0.753 39 E CB 1.764 31.446 29.700 -0.031 0.000 1.213 39 E HN 0.131 nan 8.360 nan 0.000 0.432 55 L N 2.540 123.670 121.223 -0.155 0.000 2.375 55 L HA 0.584 4.915 4.340 -0.015 0.000 0.268 55 L C 0.084 176.739 176.870 -0.359 0.000 1.058 55 L CA -0.477 54.284 54.840 -0.132 0.000 0.803 55 L CB 0.647 42.690 42.059 -0.027 0.000 1.212 55 L HN 0.522 nan 8.230 nan 0.000 0.451 56 H N 0.240 119.349 119.070 0.065 0.000 2.690 56 H HA 0.288 4.837 4.556 -0.012 0.000 0.368 56 H C -0.942 174.406 175.328 0.034 0.000 1.150 56 H CA -0.746 55.325 56.048 0.039 0.000 1.174 56 H CB 2.046 31.823 29.762 0.025 0.000 1.684 56 H HN 0.572 nan 8.280 nan 0.000 0.538 57 E N 2.307 122.595 120.200 0.147 0.000 2.360 57 E HA 0.143 4.484 4.350 -0.015 0.000 0.269 57 E C -0.602 176.047 176.600 0.082 0.000 1.022 57 E CA -0.349 56.105 56.400 0.089 0.000 0.887 57 E CB 0.441 30.179 29.700 0.064 0.000 0.990 57 E HN 0.341 nan 8.360 nan 0.000 0.426 58 K N 2.049 122.488 120.400 0.065 0.000 2.495 58 K HA 0.458 4.768 4.320 -0.015 0.000 0.268 58 K C -1.349 175.278 176.600 0.044 0.000 1.008 58 K CA -0.922 55.397 56.287 0.053 0.000 0.882 58 K CB 1.959 34.496 32.500 0.061 0.000 1.443 58 K HN 0.316 nan 8.250 nan 0.000 0.447 59 V N 1.430 121.367 119.914 0.039 0.000 2.417 59 V HA 0.435 4.546 4.120 -0.015 0.000 0.291 59 V C -0.027 176.093 176.094 0.043 0.000 1.024 59 V CA -0.876 61.446 62.300 0.036 0.000 0.861 59 V CB 1.602 33.442 31.823 0.028 0.000 0.985 59 V HN 0.568 nan 8.190 nan 0.000 0.436 60 R N 4.429 124.957 120.500 0.047 0.000 2.229 60 R HA 0.635 4.966 4.340 -0.015 0.000 0.332 60 R C -1.596 174.735 176.300 0.051 0.000 0.989 60 R CA -0.621 55.513 56.100 0.058 0.000 0.842 60 R CB 0.844 31.180 30.300 0.061 0.000 1.119 60 R HN 0.580 nan 8.270 nan 0.000 0.456 61 L N 3.180 124.436 121.223 0.055 0.000 2.309 61 L HA 0.422 4.753 4.340 -0.015 0.000 0.282 61 L C -0.139 176.766 176.870 0.058 0.000 1.036 61 L CA -0.121 54.749 54.840 0.050 0.000 0.806 61 L CB 1.700 43.786 42.059 0.046 0.000 1.220 61 L HN 0.625 nan 8.230 nan 0.000 0.429 62 E N 3.452 123.682 120.200 0.049 0.000 2.220 62 E HA 0.577 4.917 4.350 -0.015 0.000 0.256 62 E C -1.466 175.159 176.600 0.042 0.000 0.881 62 E CA -0.338 56.092 56.400 0.049 0.000 0.766 62 E CB 0.994 30.718 29.700 0.041 0.000 1.187 62 E HN 0.487 nan 8.360 nan 0.000 0.419 63 I N 3.610 124.207 120.570 0.045 0.000 2.439 63 I HA 0.385 4.546 4.170 -0.015 0.000 0.283 63 I C 0.419 176.554 176.117 0.030 0.000 1.023 63 I CA -0.941 60.381 61.300 0.036 0.000 1.100 63 I CB 1.990 40.016 38.000 0.043 0.000 1.238 63 I HN 0.531 nan 8.210 nan 0.000 0.445 64 G N 6.022 114.831 108.800 0.015 0.000 2.355 64 G HA2 0.566 4.516 3.960 -0.015 0.000 0.276 64 G HA3 0.566 4.516 3.960 -0.015 0.000 0.276 64 G C -0.310 174.582 174.900 -0.013 0.000 1.198 64 G CA -0.270 44.834 45.100 0.006 0.000 0.876 64 G HN 0.530 nan 8.290 nan 0.000 0.478 65 V N 0.014 119.928 119.914 -0.000 0.000 3.078 65 V HA 0.870 4.981 4.120 -0.015 0.000 0.311 65 V C 0.194 176.295 176.094 0.012 0.000 1.138 65 V CA -0.736 61.559 62.300 -0.009 0.000 1.007 65 V CB 1.415 33.278 31.823 0.066 0.000 1.045 65 V HN 1.003 nan 8.190 nan 0.000 0.432 66 S N 0.661 116.367 115.700 0.010 0.000 2.632 66 S HA 0.369 4.830 4.470 -0.015 0.000 0.267 66 S C 0.787 175.466 174.600 0.132 0.000 1.276 66 S CA -0.191 58.043 58.200 0.057 0.000 0.998 66 S CB 1.113 64.348 63.200 0.058 0.000 0.953 66 S HN 0.831 nan 8.310 nan 0.000 0.547 67 E N 1.307 121.563 120.200 0.094 0.000 2.086 67 E HA -0.121 4.220 4.350 -0.015 0.000 0.200 67 E C -0.592 176.066 176.600 0.098 0.000 1.012 67 E CA 1.663 58.111 56.400 0.080 0.000 0.812 67 E CB -2.227 27.502 29.700 0.048 0.000 0.743 67 E HN 0.598 nan 8.360 nan 0.000 0.453 68 P HA -0.112 nan 4.420 nan 0.000 0.221 68 P C 0.786 178.056 177.300 -0.050 0.000 1.145 68 P CA 0.958 64.082 63.100 0.041 0.000 0.795 68 P CB -0.131 31.605 31.700 0.061 0.000 0.775 69 F N -2.458 117.486 119.950 -0.010 0.000 2.727 69 F HA 0.043 4.560 4.527 -0.016 0.000 0.302 69 F C 1.979 177.776 175.800 -0.005 0.000 1.097 69 F CA 0.103 58.097 58.000 -0.010 0.000 1.330 69 F CB -0.748 38.245 39.000 -0.011 0.000 1.084 69 F HN -0.287 nan 8.300 nan 0.000 0.578 70 V N 0.415 120.405 119.914 0.126 0.000 2.237 70 V HA -0.312 3.799 4.120 -0.015 0.000 0.245 70 V C 2.343 178.460 176.094 0.039 0.000 1.046 70 V CA 1.899 64.245 62.300 0.077 0.000 1.007 70 V CB -0.507 31.348 31.823 0.054 0.000 0.638 70 V HN 0.226 nan 8.190 nan 0.000 0.445 71 K N -0.046 120.357 120.400 0.005 0.000 2.020 71 K HA -0.191 4.120 4.320 -0.015 0.000 0.212 71 K C 0.133 176.721 176.600 -0.020 0.000 1.050 71 K CA 2.154 58.432 56.287 -0.015 0.000 0.929 71 K CB -1.549 30.930 32.500 -0.034 0.000 0.714 71 K HN 0.431 nan 8.250 nan 0.000 0.443 72 P HA -0.128 nan 4.420 nan 0.000 0.215 72 P C 1.146 178.453 177.300 0.012 0.000 1.153 72 P CA 1.459 64.533 63.100 -0.043 0.000 0.853 72 P CB -0.014 31.615 31.700 -0.118 0.000 0.788 73 T N -0.868 113.717 114.554 0.052 0.000 2.737 73 T HA -0.094 4.247 4.350 -0.015 0.000 0.265 73 T C 1.868 176.591 174.700 0.039 0.000 1.038 73 T CA 1.201 63.342 62.100 0.068 0.000 1.144 73 T CB -1.083 67.843 68.868 0.097 0.000 0.866 73 T HN -0.124 nan 8.240 nan 0.000 0.434 74 V N 1.465 121.395 119.914 0.027 0.000 2.295 74 V HA -0.162 3.948 4.120 -0.015 0.000 0.246 74 V C 2.655 178.749 176.094 0.000 0.000 1.049 74 V CA 1.918 64.224 62.300 0.009 0.000 1.024 74 V CB -0.602 31.223 31.823 0.003 0.000 0.648 74 V HN 0.399 nan 8.190 nan 0.000 0.447 75 E N 0.688 120.887 120.200 -0.002 0.000 2.085 75 E HA -0.194 4.146 4.350 -0.015 0.000 0.194 75 E C 2.134 178.733 176.600 -0.001 0.000 0.994 75 E CA 1.730 58.125 56.400 -0.008 0.000 0.801 75 E CB -0.537 29.154 29.700 -0.014 0.000 0.743 75 E HN 0.520 nan 8.360 nan 0.000 0.453 76 A N 0.330 123.155 122.820 0.008 0.000 1.902 76 A HA -0.142 4.169 4.320 -0.015 0.000 0.217 76 A C 2.349 179.942 177.584 0.016 0.000 1.181 76 A CA 1.595 53.642 52.037 0.017 0.000 0.623 76 A CB -0.660 18.360 19.000 0.032 0.000 0.818 76 A HN 0.357 nan 8.150 nan 0.000 0.443 77 I N -0.507 120.071 120.570 0.014 0.000 2.286 77 I HA -0.200 3.960 4.170 -0.015 0.000 0.245 77 I C 2.253 178.367 176.117 -0.005 0.000 1.104 77 I CA 0.861 62.165 61.300 0.008 0.000 1.397 77 I CB -0.348 37.656 38.000 0.006 0.000 1.072 77 I HN 0.254 nan 8.210 nan 0.000 0.417 78 L N 0.621 121.837 121.223 -0.011 0.000 2.127 78 L HA -0.218 4.113 4.340 -0.015 0.000 0.211 78 L C 2.487 179.349 176.870 -0.014 0.000 1.089 78 L CA 1.511 56.340 54.840 -0.019 0.000 0.757 78 L CB -0.482 41.564 42.059 -0.022 0.000 0.899 78 L HN 0.251 nan 8.230 nan 0.000 0.434 79 K N -0.248 120.148 120.400 -0.007 0.000 2.044 79 K HA 0.008 4.318 4.320 -0.015 0.000 0.204 79 K C 2.247 178.845 176.600 -0.003 0.000 1.045 79 K CA 1.114 57.397 56.287 -0.005 0.000 0.951 79 K CB -0.173 32.326 32.500 -0.002 0.000 0.738 79 K HN 0.197 nan 8.250 nan 0.000 0.443 80 A N 1.311 124.132 122.820 0.002 0.000 1.968 80 A HA 0.028 4.338 4.320 -0.015 0.000 0.217 80 A C 2.189 179.773 177.584 0.000 0.000 1.169 80 A CA 1.546 53.586 52.037 0.005 0.000 0.638 80 A CB -0.381 18.627 19.000 0.014 0.000 0.812 80 A HN 0.304 nan 8.150 nan 0.000 0.446 81 A N -0.901 121.917 122.820 -0.004 0.000 2.218 81 A HA 0.198 4.509 4.320 -0.015 0.000 0.209 81 A C 1.363 178.938 177.584 -0.015 0.000 1.168 81 A CA -0.020 52.012 52.037 -0.008 0.000 0.804 81 A CB -0.254 18.741 19.000 -0.010 0.000 0.834 81 A HN 0.463 nan 8.150 nan 0.000 0.482 82 R N 0.416 120.906 120.500 -0.016 0.000 2.490 82 R HA 0.267 4.597 4.340 -0.015 0.000 0.280 82 R C 0.832 177.121 176.300 -0.019 0.000 1.077 82 R CA 1.059 57.147 56.100 -0.020 0.000 1.065 82 R CB 0.457 30.745 30.300 -0.020 0.000 1.003 82 R HN 0.293 nan 8.270 nan 0.000 0.470 83 T N -0.667 113.873 114.554 -0.023 0.000 3.028 83 T HA 0.200 4.541 4.350 -0.015 0.000 0.262 83 T C 1.096 175.782 174.700 -0.023 0.000 0.916 83 T CA 0.451 62.538 62.100 -0.022 0.000 0.873 83 T CB 0.540 69.392 68.868 -0.026 0.000 1.232 83 T HN 0.782 nan 8.240 nan 0.000 0.529 84 G N 1.345 110.130 108.800 -0.025 0.000 2.176 84 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.253 84 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.253 84 G C -0.225 174.658 174.900 -0.028 0.000 0.979 84 G CA 0.254 45.339 45.100 -0.025 0.000 0.641 84 G HN 0.649 nan 8.290 nan 0.000 0.530 85 E N -0.197 119.983 120.200 -0.033 0.000 2.222 85 E HA 0.565 4.906 4.350 -0.015 0.000 0.267 85 E C 0.631 177.203 176.600 -0.048 0.000 0.963 85 E CA -0.845 55.531 56.400 -0.039 0.000 0.837 85 E CB 2.024 31.698 29.700 -0.043 0.000 1.183 85 E HN 0.138 nan 8.360 nan 0.000 0.403 86 V N 1.060 120.942 119.914 -0.052 0.000 2.694 86 V HA 0.258 4.369 4.120 -0.015 0.000 0.306 86 V C 1.404 177.449 176.094 -0.081 0.000 1.054 86 V CA 1.830 64.093 62.300 -0.061 0.000 1.161 86 V CB 0.442 32.228 31.823 -0.062 0.000 0.916 86 V HN 1.028 nan 8.190 nan 0.000 0.490 87 G N 3.424 112.178 108.800 -0.077 0.000 2.211 87 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.201 87 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.201 87 G C 0.472 175.338 174.900 -0.057 0.000 0.997 87 G CA 0.240 45.289 45.100 -0.084 0.000 0.652 87 G HN 0.676 nan 8.290 nan 0.000 0.500 88 D N 0.884 121.254 120.400 -0.051 0.000 2.182 88 D HA 0.342 4.973 4.640 -0.015 0.000 0.201 88 D C 1.842 178.120 176.300 -0.037 0.000 0.986 88 D CA 2.800 56.776 54.000 -0.041 0.000 0.847 88 D CB -0.156 40.620 40.800 -0.041 0.000 0.942 88 D HN 1.714 nan 8.370 nan 0.000 0.467 89 G N -0.842 107.933 108.800 -0.040 0.000 2.549 89 G HA2 -0.125 3.826 3.960 -0.015 0.000 0.404 89 G HA3 -0.125 3.826 3.960 -0.015 0.000 0.404 89 G C -0.794 174.053 174.900 -0.088 0.000 1.292 89 G CA -0.541 44.535 45.100 -0.041 0.000 0.935 89 G HN 0.175 nan 8.290 nan 0.000 0.512 90 K N -1.153 119.165 120.400 -0.137 0.000 2.495 90 K HA 0.724 5.034 4.320 -0.015 0.000 0.268 90 K C -0.947 175.433 176.600 -0.366 0.000 1.008 90 K CA -0.912 55.194 56.287 -0.302 0.000 0.882 90 K CB 2.375 34.574 32.500 -0.502 0.000 1.443 90 K HN 0.480 nan 8.250 nan 0.000 0.447 91 I N 2.011 122.308 120.570 -0.454 0.000 2.447 91 I HA 0.356 4.517 4.170 -0.015 0.000 0.287 91 I C -1.214 174.652 176.117 -0.419 0.000 1.023 91 I CA -0.649 60.465 61.300 -0.310 0.000 1.083 91 I CB 1.010 38.928 38.000 -0.138 0.000 1.245 91 I HN 0.356 nan 8.210 nan 0.000 0.434 92 F N 5.550 125.509 119.950 0.015 0.000 2.444 92 F HA 0.465 4.983 4.527 -0.015 0.000 0.342 92 F C 0.057 175.867 175.800 0.016 0.000 1.121 92 F CA -1.000 57.009 58.000 0.015 0.000 0.997 92 F CB 1.727 40.737 39.000 0.015 0.000 1.130 92 F HN 0.009 nan 8.300 nan 0.000 0.454 93 V N 5.624 125.641 119.914 0.172 0.000 2.318 93 V HA 0.327 4.438 4.120 -0.015 0.000 0.271 93 V C -0.053 176.105 176.094 0.105 0.000 1.030 93 V CA -0.588 61.777 62.300 0.110 0.000 0.844 93 V CB 0.868 32.731 31.823 0.067 0.000 1.015 93 V HN 0.557 nan 8.190 nan 0.000 0.460 94 L N 7.912 129.190 121.223 0.091 0.000 2.309 94 L HA 0.539 4.870 4.340 -0.015 0.000 0.282 94 L C -2.136 174.760 176.870 0.044 0.000 1.036 94 L CA -1.893 52.984 54.840 0.063 0.000 0.806 94 L CB 2.061 44.150 42.059 0.049 0.000 1.220 94 L HN 0.370 nan 8.230 nan 0.000 0.429 95 P HA 0.129 nan 4.420 nan 0.000 0.275 95 P C -0.907 176.407 177.300 0.022 0.000 1.227 95 P CA -0.181 62.935 63.100 0.027 0.000 0.781 95 P CB 1.729 33.443 31.700 0.023 0.000 0.906 96 V N 3.387 123.312 119.914 0.018 0.000 2.540 96 V HA 0.148 4.259 4.120 -0.015 0.000 0.302 96 V C 1.639 177.738 176.094 0.008 0.000 1.035 96 V CA -0.249 62.060 62.300 0.015 0.000 0.873 96 V CB 1.546 33.376 31.823 0.012 0.000 0.992 96 V HN 0.644 nan 8.190 nan 0.000 0.428 97 E N 3.585 123.792 120.200 0.012 0.000 2.076 97 E HA 0.044 4.385 4.350 -0.015 0.000 0.190 97 E C 0.633 177.225 176.600 -0.013 0.000 0.979 97 E CA 0.859 57.263 56.400 0.007 0.000 0.807 97 E CB 0.450 30.163 29.700 0.021 0.000 0.761 97 E HN 0.600 nan 8.360 nan 0.000 0.454 98 K N -0.744 119.646 120.400 -0.017 0.000 2.597 98 K HA 0.349 4.660 4.320 -0.015 0.000 0.282 98 K C -2.016 174.529 176.600 -0.091 0.000 0.975 98 K CA -0.662 55.568 56.287 -0.095 0.000 0.867 98 K CB 2.306 34.731 32.500 -0.125 0.000 1.465 98 K HN -0.097 nan 8.250 nan 0.000 0.417 99 V N 2.625 122.415 119.914 -0.207 0.000 2.709 99 V HA 0.523 4.634 4.120 -0.015 0.000 0.308 99 V C -1.547 174.397 176.094 -0.251 0.000 1.062 99 V CA -0.791 61.441 62.300 -0.113 0.000 0.901 99 V CB 1.572 33.356 31.823 -0.065 0.000 1.003 99 V HN 0.645 nan 8.190 nan 0.000 0.425 100 Y N 2.232 122.528 120.300 -0.006 0.000 2.409 100 Y HA 0.631 5.171 4.550 -0.016 0.000 0.343 100 Y C 0.262 176.157 175.900 -0.008 0.000 0.973 100 Y CA -0.704 57.392 58.100 -0.007 0.000 1.064 100 Y CB 1.833 40.290 38.460 -0.005 0.000 1.207 100 Y HN 0.522 nan 8.280 nan 0.000 0.452 101 R N 3.535 124.113 120.500 0.129 0.000 2.229 101 R HA 0.406 4.737 4.340 -0.015 0.000 0.328 101 R C 0.499 176.848 176.300 0.081 0.000 1.009 101 R CA -0.053 56.090 56.100 0.072 0.000 0.864 101 R CB 0.353 30.672 30.300 0.032 0.000 1.085 101 R HN 0.931 nan 8.270 nan 0.000 0.453 102 I N 3.416 124.021 120.570 0.059 0.000 2.179 102 I HA -0.295 3.866 4.170 -0.015 0.000 0.242 102 I C 2.453 178.587 176.117 0.028 0.000 1.088 102 I CA 1.338 62.661 61.300 0.039 0.000 1.357 102 I CB -0.214 37.800 38.000 0.023 0.000 1.051 102 I HN 0.681 nan 8.210 nan 0.000 0.409 103 R N 0.865 121.379 120.500 0.023 0.000 2.075 103 R HA -0.160 4.171 4.340 -0.015 0.000 0.232 103 R C 2.259 178.570 176.300 0.019 0.000 1.126 103 R CA 2.152 58.262 56.100 0.017 0.000 0.963 103 R CB -0.211 30.096 30.300 0.013 0.000 0.858 103 R HN 0.475 nan 8.270 nan 0.000 0.435 104 T N -4.056 110.511 114.554 0.023 0.000 3.037 104 T HA 0.222 4.563 4.350 -0.015 0.000 0.251 104 T C 1.354 176.075 174.700 0.035 0.000 1.079 104 T CA 0.420 62.534 62.100 0.023 0.000 1.067 104 T CB 0.593 69.471 68.868 0.015 0.000 0.948 104 T HN 0.435 nan 8.240 nan 0.000 0.496 105 G N 1.593 110.426 108.800 0.054 0.000 2.168 105 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.263 105 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.263 105 G C -0.231 174.731 174.900 0.104 0.000 0.977 105 G CA 0.237 45.388 45.100 0.085 0.000 0.659 105 G HN 0.686 nan 8.290 nan 0.000 0.533 106 E N 1.035 121.272 120.200 0.062 0.000 2.354 106 E HA 0.431 4.772 4.350 -0.015 0.000 0.269 106 E C 0.375 176.964 176.600 -0.018 0.000 1.036 106 E CA 0.139 56.552 56.400 0.022 0.000 0.876 106 E CB 0.461 30.160 29.700 -0.002 0.000 1.009 106 E HN 0.729 nan 8.360 nan 0.000 0.416 107 E N 2.822 122.961 120.200 -0.102 0.000 2.199 107 E HA 0.383 4.724 4.350 -0.015 0.000 0.269 107 E C -1.078 175.380 176.600 -0.236 0.000 0.899 107 E CA -0.914 55.293 56.400 -0.321 0.000 0.772 107 E CB 1.662 31.051 29.700 -0.518 0.000 1.155 107 E HN 0.255 nan 8.360 nan 0.000 0.408 108 D N 2.039 122.289 120.400 -0.250 0.000 2.350 108 D HA 0.231 4.862 4.640 -0.015 0.000 0.245 108 D C 0.081 176.289 176.300 -0.152 0.000 1.036 108 D CA -0.524 53.384 54.000 -0.154 0.000 0.848 108 D CB 2.146 42.882 40.800 -0.107 0.000 1.307 108 D HN 0.600 nan 8.370 nan 0.000 0.469 109 E N -0.239 119.902 120.200 -0.099 0.000 2.603 109 E HA 0.213 4.554 4.350 -0.015 0.000 0.218 109 E C 0.385 176.961 176.600 -0.040 0.000 0.878 109 E CA -0.263 56.094 56.400 -0.073 0.000 1.348 109 E CB 1.123 30.783 29.700 -0.067 0.000 1.318 109 E HN 0.458 nan 8.360 nan 0.000 0.673 110 A N 0.000 122.799 122.820 -0.035 0.000 2.254 110 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 110 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 110 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486