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 1fd7_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.354 nan 4.420 nan 0.000 0.269 2 P C 0.133 177.438 177.300 0.009 0.000 1.215 2 P CA -0.176 62.932 63.100 0.013 0.000 0.780 2 P CB 0.534 32.248 31.700 0.024 0.000 0.898 3 Q N -0.377 119.426 119.800 0.004 0.000 2.392 3 Q HA 0.088 4.430 4.340 0.003 0.000 0.219 3 Q C 0.565 176.563 176.000 -0.002 0.000 0.895 3 Q CA 0.838 56.641 55.803 0.001 0.000 0.929 3 Q CB 0.386 29.123 28.738 -0.002 0.000 1.077 3 Q HN 0.726 nan 8.270 nan 0.000 0.532 4 T N -3.227 111.324 114.554 -0.004 0.000 2.864 4 T HA 0.447 4.799 4.350 0.003 0.000 0.289 4 T C 0.847 175.539 174.700 -0.013 0.000 1.082 4 T CA -0.794 61.300 62.100 -0.010 0.000 1.009 4 T CB 1.175 70.035 68.868 -0.014 0.000 1.234 4 T HN 0.003 nan 8.240 nan 0.000 0.526 5 I N 0.340 120.896 120.570 -0.023 0.000 2.394 5 I HA -0.105 4.067 4.170 0.003 0.000 0.251 5 I C 2.103 178.197 176.117 -0.038 0.000 1.136 5 I CA 1.429 62.707 61.300 -0.036 0.000 1.425 5 I CB -0.194 37.776 38.000 -0.051 0.000 1.079 5 I HN 0.831 nan 8.210 nan 0.000 0.425 6 T N 0.227 114.761 114.554 -0.034 0.000 2.777 6 T HA -0.212 4.140 4.350 0.003 0.000 0.266 6 T C 1.727 176.417 174.700 -0.017 0.000 1.040 6 T CA 1.586 63.666 62.100 -0.034 0.000 1.141 6 T CB -0.209 68.638 68.868 -0.034 0.000 0.868 6 T HN 0.481 nan 8.240 nan 0.000 0.444 7 E N 0.782 120.975 120.200 -0.010 0.000 2.058 7 E HA -0.138 4.214 4.350 0.003 0.000 0.194 7 E C 2.235 178.844 176.600 0.016 0.000 0.997 7 E CA 0.935 57.334 56.400 -0.002 0.000 0.801 7 E CB -0.224 29.475 29.700 -0.002 0.000 0.746 7 E HN 0.435 nan 8.360 nan 0.000 0.450 8 L N 0.434 121.673 121.223 0.028 0.000 2.017 8 L HA -0.197 4.144 4.340 0.003 0.000 0.208 8 L C 2.705 179.661 176.870 0.144 0.000 1.073 8 L CA 1.668 56.558 54.840 0.082 0.000 0.745 8 L CB -0.460 41.635 42.059 0.061 0.000 0.894 8 L HN 0.368 nan 8.230 nan 0.000 0.432 9 c N -0.440 118.190 118.600 0.051 0.000 2.403 9 c HA -0.178 4.393 4.570 0.003 0.000 0.277 9 c C 3.025 177.168 174.090 0.089 0.000 1.248 9 c CA 1.554 57.900 56.329 0.028 0.000 1.762 9 c CB -0.911 41.557 42.510 -0.070 0.000 2.014 9 c HN 0.679 nan 8.230 nan 0.000 0.486 10 S N 0.132 115.859 115.700 0.044 0.000 2.474 10 S HA -0.118 4.354 4.470 0.003 0.000 0.235 10 S C 1.489 176.093 174.600 0.006 0.000 0.997 10 S CA 1.014 59.226 58.200 0.020 0.000 0.949 10 S CB -0.393 62.806 63.200 -0.002 0.000 0.766 10 S HN 0.734 nan 8.310 nan 0.000 0.517 11 E N -0.379 119.814 120.200 -0.012 0.000 2.427 11 E HA -0.015 4.336 4.350 0.003 0.000 0.196 11 E C -0.617 175.768 176.600 -0.358 0.000 1.028 11 E CA 0.521 56.804 56.400 -0.194 0.000 0.864 11 E CB 0.110 29.626 29.700 -0.308 0.000 0.813 11 E HN 0.539 nan 8.360 nan 0.000 0.514 12 Y N 0.470 120.785 120.300 0.026 0.000 2.409 12 Y HA 0.335 4.887 4.550 0.003 0.000 0.339 12 Y C 0.634 176.586 175.900 0.087 0.000 1.033 12 Y CA -0.973 57.179 58.100 0.087 0.000 1.094 12 Y CB 1.049 39.574 38.460 0.108 0.000 1.210 12 Y HN -0.276 nan 8.280 nan 0.000 0.456 13 R N 0.710 121.362 120.500 0.254 0.000 2.649 13 R HA 0.209 4.551 4.340 0.003 0.000 0.270 13 R C -0.109 176.358 176.300 0.279 0.000 1.105 13 R CA -0.441 55.776 56.100 0.196 0.000 1.193 13 R CB 0.070 30.456 30.300 0.142 0.000 1.120 13 R HN 0.869 nan 8.270 nan 0.000 0.561 14 N N -1.144 117.678 118.700 0.204 0.000 2.735 14 N HA -0.204 4.538 4.740 0.003 0.000 0.248 14 N C -1.084 174.577 175.510 0.251 0.000 1.083 14 N CA 1.106 54.297 53.050 0.235 0.000 0.703 14 N CB -0.965 37.694 38.487 0.286 0.000 1.005 14 N HN 0.768 nan 8.380 nan 0.000 0.550 15 T N -2.598 112.030 114.554 0.123 0.000 2.901 15 T HA 0.671 5.023 4.350 0.003 0.000 0.293 15 T C -0.862 173.830 174.700 -0.013 0.000 1.084 15 T CA -0.915 61.184 62.100 -0.003 0.000 1.008 15 T CB 2.858 71.632 68.868 -0.155 0.000 1.170 15 T HN 0.275 nan 8.240 nan 0.000 0.509 16 Q N 0.767 120.537 119.800 -0.051 0.000 2.482 16 Q HA 0.569 4.910 4.340 0.003 0.000 0.286 16 Q C -1.726 174.204 176.000 -0.116 0.000 1.007 16 Q CA -1.228 54.523 55.803 -0.087 0.000 0.801 16 Q CB 1.674 30.339 28.738 -0.122 0.000 1.455 16 Q HN 0.582 nan 8.270 nan 0.000 0.398 17 I N 2.257 122.736 120.570 -0.152 0.000 2.353 17 I HA 0.324 4.495 4.170 0.003 0.000 0.293 17 I C -0.885 175.105 176.117 -0.212 0.000 0.992 17 I CA -0.600 60.619 61.300 -0.135 0.000 1.268 17 I CB 0.589 38.524 38.000 -0.109 0.000 1.387 17 I HN 0.664 nan 8.210 nan 0.000 0.478 18 Y N 3.792 124.038 120.300 -0.090 0.000 2.330 18 Y HA 0.246 4.798 4.550 0.004 0.000 0.336 18 Y C 0.743 176.580 175.900 -0.106 0.000 1.036 18 Y CA -0.255 57.810 58.100 -0.059 0.000 1.125 18 Y CB 1.605 40.057 38.460 -0.013 0.000 1.194 18 Y HN 0.393 nan 8.280 nan 0.000 0.469 19 T N 5.810 120.392 114.554 0.046 0.000 2.762 19 T HA 0.249 4.600 4.350 0.003 0.000 0.303 19 T C 1.055 175.739 174.700 -0.027 0.000 0.977 19 T CA -0.329 61.762 62.100 -0.014 0.000 0.961 19 T CB 0.252 69.105 68.868 -0.026 0.000 0.944 19 T HN 0.448 nan 8.240 nan 0.000 0.481 20 I N 2.319 122.819 120.570 -0.116 0.000 2.499 20 I HA 0.095 4.267 4.170 0.003 0.000 0.243 20 I C 1.353 177.377 176.117 -0.155 0.000 1.085 20 I CA 0.442 61.594 61.300 -0.247 0.000 1.422 20 I CB -1.386 36.263 38.000 -0.586 0.000 1.165 20 I HN 0.639 nan 8.210 nan 0.000 0.440 21 N N 2.473 121.108 118.700 -0.109 0.000 2.688 21 N HA -0.227 4.514 4.740 0.003 0.000 0.258 21 N C -0.826 174.667 175.510 -0.028 0.000 1.016 21 N CA 0.819 53.839 53.050 -0.050 0.000 0.747 21 N CB -0.787 37.682 38.487 -0.030 0.000 0.895 21 N HN 0.576 nan 8.380 nan 0.000 0.543 22 D N -0.969 119.421 120.400 -0.016 0.000 2.683 22 D HA 0.247 4.889 4.640 0.003 0.000 0.246 22 D C -0.975 175.441 176.300 0.193 0.000 1.238 22 D CA -0.569 53.475 54.000 0.073 0.000 0.759 22 D CB 0.783 41.645 40.800 0.102 0.000 1.349 22 D HN 0.388 nan 8.370 nan 0.000 0.426 23 K N 1.053 121.575 120.400 0.203 0.000 2.138 23 K HA 0.517 4.838 4.320 0.003 0.000 0.251 23 K C 0.225 177.032 176.600 0.346 0.000 1.015 23 K CA -0.628 55.792 56.287 0.221 0.000 0.917 23 K CB 0.855 33.411 32.500 0.094 0.000 1.021 23 K HN 0.354 nan 8.250 nan 0.000 0.485 24 I N 2.491 123.211 120.570 0.250 0.000 2.618 24 I HA -0.113 4.058 4.170 0.003 0.000 0.284 24 I C 1.442 177.623 176.117 0.106 0.000 1.146 24 I CA -0.041 61.271 61.300 0.019 0.000 1.425 24 I CB 0.593 38.655 38.000 0.104 0.000 1.383 24 I HN 0.648 nan 8.210 nan 0.000 0.562 25 L N 5.071 126.267 121.223 -0.044 0.000 2.102 25 L HA 0.029 4.370 4.340 0.003 0.000 0.202 25 L C 0.927 177.859 176.870 0.102 0.000 1.076 25 L CA 0.985 55.864 54.840 0.064 0.000 0.761 25 L CB 0.218 42.291 42.059 0.023 0.000 0.921 25 L HN 0.823 nan 8.230 nan 0.000 0.444 26 S N -2.378 113.290 115.700 -0.053 0.000 2.569 26 S HA 0.383 4.855 4.470 0.003 0.000 0.280 26 S C -1.293 173.147 174.600 -0.267 0.000 1.111 26 S CA -0.632 57.487 58.200 -0.135 0.000 0.887 26 S CB 1.943 65.076 63.200 -0.110 0.000 1.095 26 S HN 0.174 nan 8.310 nan 0.000 0.476 27 Y N 1.077 121.025 120.300 -0.587 0.000 2.361 27 Y HA 0.649 5.197 4.550 -0.002 0.000 0.337 27 Y C -1.056 174.651 175.900 -0.322 0.000 0.965 27 Y CA -0.164 57.623 58.100 -0.521 0.000 1.091 27 Y CB 2.072 40.026 38.460 -0.843 0.000 1.182 27 Y HN 0.865 nan 8.280 nan 0.000 0.450 28 T N 6.434 120.560 114.554 -0.713 0.000 2.848 28 T HA 0.327 4.679 4.350 0.003 0.000 0.285 28 T C -1.501 172.813 174.700 -0.643 0.000 0.995 28 T CA -0.800 60.997 62.100 -0.505 0.000 0.970 28 T CB 1.485 70.182 68.868 -0.284 0.000 0.976 28 T HN 0.698 nan 8.240 nan 0.000 0.441 29 E N 1.716 121.662 120.200 -0.423 0.000 2.272 29 E HA 0.583 4.934 4.350 0.003 0.000 0.269 29 E C -1.312 175.208 176.600 -0.133 0.000 0.877 29 E CA -0.612 55.614 56.400 -0.290 0.000 0.755 29 E CB 1.626 31.231 29.700 -0.159 0.000 1.192 29 E HN 0.532 nan 8.360 nan 0.000 0.422 30 S N 3.905 119.546 115.700 -0.098 0.000 2.513 30 S HA 0.414 4.885 4.470 0.003 0.000 0.299 30 S C 0.113 174.692 174.600 -0.034 0.000 1.087 30 S CA -0.694 57.470 58.200 -0.059 0.000 1.012 30 S CB 0.942 64.107 63.200 -0.060 0.000 1.044 30 S HN 0.652 nan 8.310 nan 0.000 0.485 31 M N 3.240 122.827 119.600 -0.021 0.000 2.484 31 M HA 0.583 5.065 4.480 0.003 0.000 0.307 31 M C 0.304 176.597 176.300 -0.012 0.000 1.149 31 M CA -0.632 54.661 55.300 -0.012 0.000 0.972 31 M CB 0.325 32.922 32.600 -0.005 0.000 1.400 31 M HN 0.469 nan 8.290 nan 0.000 0.508 32 A N 1.527 124.337 122.820 -0.017 0.000 2.440 32 A HA 0.631 4.953 4.320 0.003 0.000 0.251 32 A C 0.827 178.404 177.584 -0.012 0.000 1.089 32 A CA -0.085 51.943 52.037 -0.014 0.000 0.779 32 A CB -0.116 18.873 19.000 -0.018 0.000 1.022 32 A HN 0.614 nan 8.150 nan 0.000 0.492 33 G N 1.234 110.028 108.800 -0.009 0.000 2.305 33 G HA2 0.377 4.339 3.960 0.003 0.000 0.243 33 G HA3 0.377 4.339 3.960 0.003 0.000 0.243 33 G C 0.545 175.440 174.900 -0.007 0.000 1.288 33 G CA 0.127 45.223 45.100 -0.007 0.000 0.901 33 G HN 0.916 nan 8.290 nan 0.000 0.516 34 K N 0.336 120.732 120.400 -0.005 0.000 3.547 34 K HA -0.145 4.177 4.320 0.003 0.000 0.309 34 K C 0.861 177.457 176.600 -0.007 0.000 1.324 34 K CA 1.236 57.520 56.287 -0.005 0.000 0.988 34 K CB -0.826 31.671 32.500 -0.006 0.000 1.261 34 K HN 0.599 nan 8.250 nan 0.000 0.444 35 R N 0.911 121.405 120.500 -0.010 0.000 2.698 35 R HA 0.131 4.473 4.340 0.003 0.000 0.422 35 R C -0.715 175.573 176.300 -0.019 0.000 1.073 35 R CA -0.239 55.852 56.100 -0.015 0.000 1.054 35 R CB 0.450 30.738 30.300 -0.021 0.000 1.373 35 R HN 0.143 nan 8.270 nan 0.000 0.593 36 E N 2.449 122.642 120.200 -0.012 0.000 1.858 36 E HA 0.145 4.497 4.350 0.003 0.000 0.267 36 E C 0.612 177.202 176.600 -0.017 0.000 1.215 36 E CA 0.245 56.636 56.400 -0.014 0.000 0.952 36 E CB 0.211 29.906 29.700 -0.007 0.000 1.058 36 E HN 0.280 nan 8.360 nan 0.000 0.407 37 M N -1.103 118.477 119.600 -0.033 0.000 2.813 37 M HA 0.667 5.149 4.480 0.003 0.000 0.270 37 M C -1.437 174.812 176.300 -0.085 0.000 1.267 37 M CA -1.194 54.083 55.300 -0.039 0.000 0.822 37 M CB 1.552 34.135 32.600 -0.028 0.000 1.671 37 M HN -0.030 nan 8.290 nan 0.000 0.468 38 V N 1.576 121.433 119.914 -0.096 0.000 2.735 38 V HA 0.680 4.802 4.120 0.003 0.000 0.310 38 V C -0.851 175.146 176.094 -0.162 0.000 1.061 38 V CA -0.549 61.632 62.300 -0.199 0.000 0.913 38 V CB 2.266 33.982 31.823 -0.179 0.000 1.005 38 V HN 0.747 nan 8.190 nan 0.000 0.428 39 I N 5.167 125.591 120.570 -0.243 0.000 2.545 39 I HA 0.610 4.782 4.170 0.003 0.000 0.292 39 I C -0.630 175.370 176.117 -0.195 0.000 1.040 39 I CA -0.603 60.604 61.300 -0.156 0.000 1.068 39 I CB 2.013 39.927 38.000 -0.144 0.000 1.251 39 I HN 0.592 nan 8.210 nan 0.000 0.424 40 I N 1.949 122.453 120.570 -0.110 0.000 3.002 40 I HA 0.872 5.043 4.170 0.003 0.000 0.310 40 I C -0.403 175.587 176.117 -0.211 0.000 1.087 40 I CA -0.464 60.734 61.300 -0.170 0.000 1.017 40 I CB 2.433 40.351 38.000 -0.138 0.000 1.226 40 I HN 0.598 nan 8.210 nan 0.000 0.443 41 T N -0.361 113.989 114.554 -0.340 0.000 2.883 41 T HA 0.719 5.071 4.350 0.003 0.000 0.301 41 T C -1.090 173.337 174.700 -0.455 0.000 1.158 41 T CA -0.558 61.372 62.100 -0.284 0.000 1.007 41 T CB 1.763 70.535 68.868 -0.160 0.000 1.186 41 T HN 0.473 nan 8.240 nan 0.000 0.499 42 F N 0.419 120.378 119.950 0.014 0.000 2.611 42 F HA 0.611 5.141 4.527 0.005 0.000 0.324 42 F C 1.657 177.470 175.800 0.022 0.000 1.061 42 F CA -1.394 56.636 58.000 0.050 0.000 0.954 42 F CB 2.182 41.228 39.000 0.077 0.000 1.301 42 F HN 0.712 nan 8.300 nan 0.000 0.482 43 K N 0.327 120.863 120.400 0.227 0.000 2.211 43 K HA -0.165 4.156 4.320 0.003 0.000 0.204 43 K C 1.887 178.554 176.600 0.111 0.000 1.047 43 K CA 1.763 58.128 56.287 0.130 0.000 0.935 43 K CB -0.125 32.444 32.500 0.114 0.000 0.728 43 K HN 0.745 nan 8.250 nan 0.000 0.452 44 S N -0.870 114.914 115.700 0.140 0.000 2.419 44 S HA -0.084 4.388 4.470 0.003 0.000 0.235 44 S C 1.488 176.126 174.600 0.062 0.000 1.019 44 S CA 1.403 59.659 58.200 0.093 0.000 0.982 44 S CB -0.370 62.885 63.200 0.090 0.000 0.789 44 S HN 0.576 nan 8.310 nan 0.000 0.490 45 G N -0.035 108.800 108.800 0.058 0.000 2.179 45 G HA2 -0.159 3.803 3.960 0.003 0.000 0.220 45 G HA3 -0.159 3.803 3.960 0.003 0.000 0.220 45 G C -0.232 174.628 174.900 -0.067 0.000 0.990 45 G CA 0.023 45.123 45.100 0.000 0.000 0.646 45 G HN 0.509 nan 8.290 nan 0.000 0.517 46 E N 0.994 121.145 120.200 -0.081 0.000 2.366 46 E HA 0.562 4.914 4.350 0.003 0.000 0.266 46 E C -0.068 176.279 176.600 -0.421 0.000 1.051 46 E CA 0.308 56.502 56.400 -0.343 0.000 0.884 46 E CB 1.201 30.587 29.700 -0.524 0.000 1.006 46 E HN 0.185 nan 8.360 nan 0.000 0.417 47 T N 2.386 116.533 114.554 -0.679 0.000 2.861 47 T HA 0.629 4.980 4.350 0.003 0.000 0.287 47 T C -0.812 173.458 174.700 -0.717 0.000 1.003 47 T CA -0.480 61.318 62.100 -0.502 0.000 0.977 47 T CB 0.419 69.124 68.868 -0.271 0.000 0.996 47 T HN 0.176 nan 8.240 nan 0.000 0.448 48 F N 1.447 121.380 119.950 -0.028 0.000 2.613 48 F HA 0.559 5.087 4.527 0.002 0.000 0.314 48 F C -0.040 175.754 175.800 -0.010 0.000 1.075 48 F CA -1.052 56.948 58.000 -0.000 0.000 0.945 48 F CB 2.109 41.136 39.000 0.045 0.000 1.310 48 F HN 0.505 nan 8.300 nan 0.000 0.467 49 Q N 0.084 120.018 119.800 0.224 0.000 2.433 49 Q HA 0.844 5.185 4.340 0.003 0.000 0.279 49 Q C -1.978 174.100 176.000 0.130 0.000 1.105 49 Q CA -1.162 54.711 55.803 0.117 0.000 0.815 49 Q CB 2.601 31.384 28.738 0.075 0.000 1.403 49 Q HN 0.402 nan 8.270 nan 0.000 0.435 50 V N 2.062 122.023 119.914 0.078 0.000 2.350 50 V HA 0.187 4.309 4.120 0.003 0.000 0.276 50 V C -0.166 175.973 176.094 0.076 0.000 1.028 50 V CA -0.494 61.856 62.300 0.085 0.000 0.860 50 V CB 0.949 32.803 31.823 0.051 0.000 0.990 50 V HN 0.754 nan 8.190 nan 0.000 0.453 51 E N 2.719 122.991 120.200 0.119 0.000 2.418 51 E HA 0.176 4.528 4.350 0.003 0.000 0.261 51 E C -0.317 176.340 176.600 0.095 0.000 1.070 51 E CA -0.392 56.075 56.400 0.112 0.000 0.931 51 E CB 1.021 30.812 29.700 0.152 0.000 0.954 51 E HN 0.470 nan 8.360 nan 0.000 0.439 52 V N 4.084 124.040 119.914 0.070 0.000 2.673 52 V HA -0.001 4.120 4.120 0.003 0.000 0.303 52 V C -1.994 174.172 176.094 0.121 0.000 1.046 52 V CA -1.103 61.231 62.300 0.057 0.000 1.126 52 V CB 0.031 31.874 31.823 0.033 0.000 0.934 52 V HN 0.621 nan 8.190 nan 0.000 0.487 53 P HA 0.300 nan 4.420 nan 0.000 0.264 53 P C 0.217 177.641 177.300 0.206 0.000 1.193 53 P CA 0.617 63.798 63.100 0.136 0.000 0.763 53 P CB 0.537 32.240 31.700 0.005 0.000 0.810 54 G N 0.599 109.612 108.800 0.355 0.000 2.870 54 G HA2 0.298 4.259 3.960 0.003 0.000 0.299 54 G HA3 0.298 4.259 3.960 0.003 0.000 0.299 54 G C 0.612 175.528 174.900 0.026 0.000 1.324 54 G CA -0.454 44.696 45.100 0.083 0.000 0.808 54 G HN 0.222 nan 8.290 nan 0.000 0.535 55 S N -0.068 115.608 115.700 -0.039 0.000 2.442 55 S HA -0.130 4.341 4.470 0.003 0.000 0.236 55 S C 2.192 176.732 174.600 -0.101 0.000 1.007 55 S CA 1.913 60.084 58.200 -0.049 0.000 0.965 55 S CB -0.093 63.078 63.200 -0.047 0.000 0.773 55 S HN 0.600 nan 8.310 nan 0.000 0.504 56 Q N 0.653 120.323 119.800 -0.217 0.000 2.378 56 Q HA 0.111 4.453 4.340 0.003 0.000 0.205 56 Q C 0.041 175.868 176.000 -0.289 0.000 0.954 56 Q CA 0.880 56.508 55.803 -0.291 0.000 0.901 56 Q CB -0.783 27.712 28.738 -0.404 0.000 0.981 56 Q HN 0.629 nan 8.270 nan 0.000 0.483 57 H N 0.433 119.460 119.070 -0.071 0.000 2.505 57 H HA 0.459 5.016 4.556 0.003 0.000 0.351 57 H C 0.131 175.449 175.328 -0.018 0.000 1.151 57 H CA -0.815 55.205 56.048 -0.047 0.000 1.339 57 H CB 1.055 30.794 29.762 -0.037 0.000 1.483 57 H HN 0.258 nan 8.280 nan 0.000 0.558 58 I N -1.449 119.208 120.570 0.144 0.000 2.676 58 I HA 0.279 4.450 4.170 0.003 0.000 0.309 58 I C 0.809 176.969 176.117 0.073 0.000 0.990 58 I CA -0.740 60.611 61.300 0.085 0.000 1.168 58 I CB 1.666 39.710 38.000 0.073 0.000 1.343 58 I HN 0.579 nan 8.210 nan 0.000 0.482 59 D N 1.855 122.285 120.400 0.049 0.000 2.158 59 D HA -0.234 4.407 4.640 0.003 0.000 0.197 59 D C 1.954 178.272 176.300 0.031 0.000 0.995 59 D CA 2.212 56.233 54.000 0.035 0.000 0.846 59 D CB 0.238 41.054 40.800 0.027 0.000 0.941 59 D HN 0.758 nan 8.370 nan 0.000 0.456 60 S N -0.903 114.821 115.700 0.040 0.000 2.474 60 S HA -0.157 4.314 4.470 0.003 0.000 0.235 60 S C 1.737 176.358 174.600 0.034 0.000 0.997 60 S CA 0.560 58.783 58.200 0.037 0.000 0.949 60 S CB -0.273 62.955 63.200 0.047 0.000 0.766 60 S HN 0.406 nan 8.310 nan 0.000 0.517 61 Q N 0.557 120.378 119.800 0.036 0.000 2.424 61 Q HA 0.189 4.530 4.340 0.003 0.000 0.204 61 Q C 1.925 177.896 176.000 -0.048 0.000 0.933 61 Q CA 0.179 55.988 55.803 0.010 0.000 0.929 61 Q CB -0.039 28.720 28.738 0.034 0.000 1.037 61 Q HN 0.609 nan 8.270 nan 0.000 0.511 62 K N 1.687 122.066 120.400 -0.034 0.000 2.000 62 K HA -0.224 4.097 4.320 0.003 0.000 0.218 62 K C 1.734 178.308 176.600 -0.043 0.000 1.053 62 K CA 1.596 57.853 56.287 -0.050 0.000 0.946 62 K CB 0.142 32.630 32.500 -0.020 0.000 0.723 62 K HN -0.015 nan 8.250 nan 0.000 0.446 63 K N -0.371 120.018 120.400 -0.019 0.000 2.097 63 K HA -0.107 4.215 4.320 0.003 0.000 0.206 63 K C 2.100 178.694 176.600 -0.011 0.000 1.049 63 K CA 1.109 57.390 56.287 -0.011 0.000 0.933 63 K CB -0.101 32.399 32.500 -0.000 0.000 0.717 63 K HN 0.244 nan 8.250 nan 0.000 0.442 64 A N 1.370 124.184 122.820 -0.011 0.000 1.933 64 A HA -0.139 4.183 4.320 0.003 0.000 0.218 64 A C 2.078 179.652 177.584 -0.017 0.000 1.175 64 A CA 1.202 53.237 52.037 -0.004 0.000 0.628 64 A CB -0.520 18.487 19.000 0.011 0.000 0.814 64 A HN 0.169 nan 8.150 nan 0.000 0.444 65 I N -0.218 120.320 120.570 -0.053 0.000 2.226 65 I HA -0.228 3.944 4.170 0.003 0.000 0.245 65 I C 2.388 178.486 176.117 -0.031 0.000 1.100 65 I CA 1.288 62.547 61.300 -0.069 0.000 1.374 65 I CB -0.285 37.613 38.000 -0.170 0.000 1.057 65 I HN 0.290 nan 8.210 nan 0.000 0.413 66 E N 0.471 120.655 120.200 -0.027 0.000 2.106 66 E HA -0.237 4.114 4.350 0.003 0.000 0.192 66 E C 2.134 178.739 176.600 0.009 0.000 0.984 66 E CA 0.919 57.316 56.400 -0.006 0.000 0.806 66 E CB -0.432 29.264 29.700 -0.006 0.000 0.750 66 E HN 0.461 nan 8.360 nan 0.000 0.458 67 R N 0.318 120.822 120.500 0.007 0.000 2.096 67 R HA -0.115 4.227 4.340 0.003 0.000 0.235 67 R C 2.284 178.597 176.300 0.022 0.000 1.127 67 R CA 1.509 57.617 56.100 0.014 0.000 0.968 67 R CB -0.167 30.140 30.300 0.010 0.000 0.861 67 R HN 0.073 nan 8.270 nan 0.000 0.440 68 M N 1.089 120.702 119.600 0.022 0.000 2.175 68 M HA -0.091 4.390 4.480 0.003 0.000 0.264 68 M C 1.641 177.974 176.300 0.054 0.000 1.063 68 M CA 1.791 57.111 55.300 0.033 0.000 1.119 68 M CB 0.082 32.700 32.600 0.030 0.000 1.377 68 M HN 0.002 nan 8.290 nan 0.000 0.415 69 K N -0.147 120.285 120.400 0.054 0.000 2.057 69 K HA -0.148 4.174 4.320 0.003 0.000 0.207 69 K C 1.620 178.284 176.600 0.107 0.000 1.049 69 K CA 1.527 57.867 56.287 0.088 0.000 0.931 69 K CB -0.354 32.186 32.500 0.067 0.000 0.714 69 K HN 0.347 nan 8.250 nan 0.000 0.440 70 D N 0.256 120.696 120.400 0.066 0.000 2.104 70 D HA -0.131 4.510 4.640 0.003 0.000 0.194 70 D C 1.875 178.203 176.300 0.046 0.000 0.994 70 D CA 1.379 55.409 54.000 0.050 0.000 0.830 70 D CB -0.483 40.334 40.800 0.030 0.000 0.959 70 D HN 0.111 nan 8.370 nan 0.000 0.452 71 T N 1.010 115.593 114.554 0.048 0.000 2.720 71 T HA -0.086 4.265 4.350 0.003 0.000 0.268 71 T C 2.173 176.915 174.700 0.069 0.000 1.037 71 T CA 0.604 62.732 62.100 0.047 0.000 1.144 71 T CB -0.284 68.609 68.868 0.041 0.000 0.864 71 T HN 0.129 nan 8.240 nan 0.000 0.444 72 L N 0.345 121.632 121.223 0.107 0.000 2.083 72 L HA -0.071 4.270 4.340 0.003 0.000 0.209 72 L C 2.848 179.807 176.870 0.148 0.000 1.083 72 L CA 1.320 56.256 54.840 0.161 0.000 0.752 72 L CB -0.487 41.696 42.059 0.206 0.000 0.899 72 L HN 0.180 nan 8.230 nan 0.000 0.433 73 R N 0.418 120.960 120.500 0.069 0.000 2.070 73 R HA -0.208 4.134 4.340 0.003 0.000 0.233 73 R C 2.326 178.557 176.300 -0.115 0.000 1.137 73 R CA 1.740 57.690 56.100 -0.250 0.000 0.945 73 R CB -0.287 29.876 30.300 -0.228 0.000 0.845 73 R HN 0.170 nan 8.270 nan 0.000 0.430 74 I N 0.872 121.417 120.570 -0.042 0.000 2.286 74 I HA -0.198 3.973 4.170 0.003 0.000 0.248 74 I C 1.688 177.797 176.117 -0.014 0.000 1.115 74 I CA 1.747 63.029 61.300 -0.030 0.000 1.392 74 I CB -0.314 37.676 38.000 -0.017 0.000 1.065 74 I HN 0.197 nan 8.210 nan 0.000 0.418 75 T N -0.289 114.278 114.554 0.022 0.000 2.708 75 T HA -0.248 4.103 4.350 0.003 0.000 0.266 75 T C 1.729 176.450 174.700 0.034 0.000 1.037 75 T CA 2.033 64.157 62.100 0.040 0.000 1.146 75 T CB -0.621 68.296 68.868 0.081 0.000 0.865 75 T HN 0.493 nan 8.240 nan 0.000 0.435 76 Y N 1.859 122.134 120.300 -0.043 0.000 2.097 76 Y HA -0.130 4.421 4.550 0.002 0.000 0.282 76 Y C 2.036 177.891 175.900 -0.076 0.000 1.152 76 Y CA 1.299 59.364 58.100 -0.059 0.000 1.136 76 Y CB -0.616 37.780 38.460 -0.106 0.000 0.975 76 Y HN 0.119 nan 8.280 nan 0.000 0.498 77 L N -0.271 120.839 121.223 -0.188 0.000 2.191 77 L HA -0.188 4.154 4.340 0.003 0.000 0.212 77 L C 2.218 178.962 176.870 -0.211 0.000 1.103 77 L CA 1.875 56.574 54.840 -0.235 0.000 0.769 77 L CB -0.869 41.137 42.059 -0.087 0.000 0.908 77 L HN 0.451 nan 8.230 nan 0.000 0.438 78 T N -4.733 109.732 114.554 -0.148 0.000 3.107 78 T HA 0.069 4.421 4.350 0.003 0.000 0.249 78 T C 0.632 175.267 174.700 -0.109 0.000 1.096 78 T CA -0.200 61.837 62.100 -0.104 0.000 1.012 78 T CB 0.031 68.864 68.868 -0.058 0.000 0.977 78 T HN 0.359 nan 8.240 nan 0.000 0.527 79 E N 0.873 120.978 120.200 -0.159 0.000 2.416 79 E HA -0.136 4.216 4.350 0.003 0.000 0.249 79 E C -0.841 175.732 176.600 -0.044 0.000 1.124 79 E CA 0.359 56.683 56.400 -0.125 0.000 0.732 79 E CB -2.196 27.432 29.700 -0.121 0.000 1.286 79 E HN 0.516 nan 8.360 nan 0.000 0.394 80 T N 0.971 115.513 114.554 -0.019 0.000 2.856 80 T HA 0.201 4.553 4.350 0.003 0.000 0.292 80 T C 0.414 175.142 174.700 0.047 0.000 0.980 80 T CA -0.403 61.703 62.100 0.011 0.000 1.091 80 T CB 1.054 69.929 68.868 0.011 0.000 0.936 80 T HN 0.070 nan 8.240 nan 0.000 0.503 81 K N 2.852 123.276 120.400 0.041 0.000 2.416 81 K HA 0.161 4.482 4.320 0.003 0.000 0.283 81 K C -0.125 176.510 176.600 0.058 0.000 1.037 81 K CA -0.483 55.837 56.287 0.056 0.000 0.995 81 K CB 0.259 32.777 32.500 0.030 0.000 0.938 81 K HN 0.326 nan 8.250 nan 0.000 0.475 82 I N 3.377 123.999 120.570 0.086 0.000 2.395 82 I HA -0.033 4.138 4.170 0.003 0.000 0.289 82 I C 1.169 177.274 176.117 -0.020 0.000 1.023 82 I CA -0.160 61.171 61.300 0.052 0.000 1.350 82 I CB 1.026 39.081 38.000 0.093 0.000 1.409 82 I HN 0.715 nan 8.210 nan 0.000 0.507 83 D N 5.686 126.070 120.400 -0.028 0.000 2.278 83 D HA 0.055 4.696 4.640 0.003 0.000 0.228 83 D C 0.209 176.465 176.300 -0.072 0.000 1.020 83 D CA 1.408 55.381 54.000 -0.045 0.000 0.922 83 D CB 0.567 41.349 40.800 -0.030 0.000 1.051 83 D HN 0.484 nan 8.370 nan 0.000 0.452 84 K N -0.355 120.004 120.400 -0.068 0.000 2.340 84 K HA 0.603 4.924 4.320 0.003 0.000 0.244 84 K C -0.876 175.659 176.600 -0.107 0.000 0.973 84 K CA -0.746 55.492 56.287 -0.082 0.000 0.828 84 K CB 2.674 35.133 32.500 -0.068 0.000 1.226 84 K HN 0.056 nan 8.250 nan 0.000 0.437 85 L N 1.222 122.362 121.223 -0.139 0.000 2.362 85 L HA 0.422 4.764 4.340 0.003 0.000 0.275 85 L C -0.810 175.955 176.870 -0.174 0.000 0.998 85 L CA -1.061 53.658 54.840 -0.202 0.000 0.820 85 L CB 1.991 43.807 42.059 -0.404 0.000 1.270 85 L HN 0.710 nan 8.230 nan 0.000 0.415 86 c N 5.356 123.834 118.600 -0.203 0.000 2.246 86 c HA 0.703 5.275 4.570 0.003 0.000 0.329 86 c C 0.179 174.076 174.090 -0.322 0.000 1.221 86 c CA -0.458 55.728 56.329 -0.237 0.000 1.697 86 c CB -0.287 42.059 42.510 -0.273 0.000 2.312 86 c HN 0.585 nan 8.230 nan 0.000 0.509 87 V N 4.735 124.510 119.914 -0.231 0.000 2.914 87 V HA 0.704 4.826 4.120 0.003 0.000 0.314 87 V C -0.793 175.234 176.094 -0.112 0.000 1.084 87 V CA -0.881 61.329 62.300 -0.150 0.000 0.963 87 V CB 1.712 33.571 31.823 0.060 0.000 1.025 87 V HN 0.888 nan 8.190 nan 0.000 0.432 88 W N 3.657 124.997 121.300 0.067 0.000 2.335 88 W HA 0.361 5.022 4.660 0.002 0.000 0.306 88 W C 0.472 177.056 176.519 0.108 0.000 1.216 88 W CA -0.187 57.199 57.345 0.068 0.000 1.237 88 W CB 1.478 30.962 29.460 0.041 0.000 1.243 88 W HN 1.015 nan 8.180 nan 0.000 0.493 89 N N 1.183 120.068 118.700 0.308 0.000 2.270 89 N HA -0.147 4.595 4.740 0.003 0.000 0.198 89 N C 0.466 176.088 175.510 0.187 0.000 1.117 89 N CA 0.097 53.290 53.050 0.238 0.000 0.845 89 N CB -0.459 38.146 38.487 0.198 0.000 0.980 89 N HN 0.264 nan 8.380 nan 0.000 0.486 90 N N 0.322 119.138 118.700 0.194 0.000 2.313 90 N HA 0.009 4.751 4.740 0.003 0.000 0.207 90 N C -0.540 175.019 175.510 0.082 0.000 1.141 90 N CA 0.126 53.245 53.050 0.114 0.000 0.830 90 N CB 0.246 38.786 38.487 0.088 0.000 1.008 90 N HN -0.006 nan 8.380 nan 0.000 0.481 91 K N -0.195 120.273 120.400 0.114 0.000 2.435 91 K HA 0.464 4.786 4.320 0.003 0.000 0.251 91 K C -0.933 175.723 176.600 0.094 0.000 0.954 91 K CA -0.415 55.924 56.287 0.086 0.000 0.820 91 K CB 1.981 34.540 32.500 0.099 0.000 1.292 91 K HN -0.105 nan 8.250 nan 0.000 0.436 92 T N 3.229 117.818 114.554 0.059 0.000 2.881 92 T HA 0.409 4.761 4.350 0.003 0.000 0.291 92 T C -2.315 172.399 174.700 0.024 0.000 0.990 92 T CA -1.221 60.904 62.100 0.041 0.000 0.976 92 T CB 1.674 70.555 68.868 0.022 0.000 0.970 92 T HN 0.342 nan 8.240 nan 0.000 0.438 93 P HA 0.214 nan 4.420 nan 0.000 0.273 93 P C -0.122 177.241 177.300 0.105 0.000 1.250 93 P CA -0.586 62.522 63.100 0.013 0.000 0.793 93 P CB 0.523 32.203 31.700 -0.033 0.000 1.011 94 N N -0.654 118.144 118.700 0.163 0.000 2.454 94 N HA 0.100 4.842 4.740 0.003 0.000 0.254 94 N C 0.060 175.794 175.510 0.373 0.000 1.228 94 N CA 0.113 53.354 53.050 0.319 0.000 0.900 94 N CB 0.251 39.009 38.487 0.451 0.000 1.089 94 N HN 0.302 nan 8.380 nan 0.000 0.449 95 S N 2.161 118.069 115.700 0.346 0.000 2.457 95 S HA 0.324 4.796 4.470 0.003 0.000 0.289 95 S C -0.061 174.739 174.600 0.333 0.000 1.163 95 S CA -0.809 57.604 58.200 0.355 0.000 1.078 95 S CB 0.244 63.684 63.200 0.401 0.000 0.987 95 S HN 0.315 nan 8.310 nan 0.000 0.482 96 I N 4.822 125.520 120.570 0.213 0.000 2.471 96 I HA 0.191 4.363 4.170 0.003 0.000 0.286 96 I C 1.156 177.292 176.117 0.031 0.000 1.079 96 I CA -0.186 61.137 61.300 0.038 0.000 1.398 96 I CB 1.131 39.140 38.000 0.015 0.000 1.403 96 I HN 0.861 nan 8.210 nan 0.000 0.530 97 A N 5.447 128.076 122.820 -0.317 0.000 1.993 97 A HA 0.704 5.026 4.320 0.003 0.000 0.207 97 A C 0.826 178.224 177.584 -0.310 0.000 1.224 97 A CA 0.764 52.450 52.037 -0.585 0.000 0.749 97 A CB 0.260 18.386 19.000 -1.457 0.000 0.884 97 A HN 0.749 nan 8.150 nan 0.000 0.467 98 A N -1.221 121.444 122.820 -0.259 0.000 2.610 98 A HA 0.695 5.017 4.320 0.003 0.000 0.291 98 A C -1.308 176.200 177.584 -0.127 0.000 1.086 98 A CA -0.252 51.689 52.037 -0.159 0.000 0.677 98 A CB 0.637 19.541 19.000 -0.160 0.000 1.278 98 A HN 0.655 nan 8.150 nan 0.000 0.414 99 I N 0.569 121.093 120.570 -0.078 0.000 2.865 99 I HA 0.741 4.912 4.170 0.003 0.000 0.302 99 I C -0.323 175.770 176.117 -0.040 0.000 1.140 99 I CA -0.308 60.957 61.300 -0.058 0.000 1.021 99 I CB 2.346 40.334 38.000 -0.021 0.000 1.233 99 I HN 1.011 nan 8.210 nan 0.000 0.427 100 S N 6.056 121.734 115.700 -0.037 0.000 2.569 100 S HA 0.831 5.302 4.470 0.003 0.000 0.280 100 S C -0.974 173.618 174.600 -0.013 0.000 1.111 100 S CA -0.845 57.340 58.200 -0.025 0.000 0.887 100 S CB 2.126 65.307 63.200 -0.032 0.000 1.095 100 S HN 0.591 nan 8.310 nan 0.000 0.476 101 M N 1.900 121.497 119.600 -0.006 0.000 2.446 101 M HA 0.570 5.051 4.480 0.003 0.000 0.294 101 M C -1.068 175.231 176.300 -0.002 0.000 1.158 101 M CA -0.314 54.987 55.300 0.002 0.000 0.899 101 M CB 2.748 35.355 32.600 0.012 0.000 1.687 101 M HN 0.926 nan 8.290 nan 0.000 0.455 102 K N 2.281 122.679 120.400 -0.002 0.000 2.508 102 K HA 0.772 5.094 4.320 0.003 0.000 0.260 102 K C -0.946 175.653 176.600 -0.002 0.000 0.949 102 K CA -0.772 55.513 56.287 -0.004 0.000 0.834 102 K CB 2.334 34.829 32.500 -0.008 0.000 1.365 102 K HN 0.945 nan 8.250 nan 0.000 0.437 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667