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 1h7m_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXVDFAFEL RKAQDTGKIV MGARKSIQYA KMGGAKLIIV ARNARPDIKE DATA SEQUENCE DIEYYARLSG IPVYEFEGTS VELGTLLGRP HTVSALAVVD PGESRILALG 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 -2 G C 0.000 174.902 174.900 0.003 0.000 0.946 -2 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 D N 3.480 123.955 120.400 0.124 0.000 2.317 2 D HA 0.235 4.878 4.640 0.006 0.000 0.234 2 D C 0.694 177.124 176.300 0.217 0.000 1.112 2 D CA -0.341 53.755 54.000 0.161 0.000 0.840 2 D CB 1.435 42.295 40.800 0.100 0.000 1.078 2 D HN 0.416 nan 8.370 nan 0.000 0.486 3 F N 4.594 124.613 119.950 0.115 0.000 2.069 3 F HA -0.173 4.357 4.527 0.005 0.000 0.298 3 F C 2.047 177.896 175.800 0.081 0.000 1.113 3 F CA 2.033 60.085 58.000 0.087 0.000 1.214 3 F CB -0.092 39.010 39.000 0.169 0.000 0.978 3 F HN 0.500 nan 8.300 nan 0.000 0.474 4 A N 0.138 123.065 122.820 0.177 0.000 1.883 4 A HA -0.246 4.078 4.320 0.006 0.000 0.217 4 A C 2.182 179.741 177.584 -0.042 0.000 1.186 4 A CA 1.771 53.839 52.037 0.051 0.000 0.624 4 A CB -1.725 17.398 19.000 0.205 0.000 0.822 4 A HN 0.602 nan 8.150 nan 0.000 0.444 5 F N 0.780 120.675 119.950 -0.092 0.000 2.134 5 F HA -0.144 4.387 4.527 0.007 0.000 0.299 5 F C 2.191 177.901 175.800 -0.149 0.000 1.097 5 F CA 2.110 60.054 58.000 -0.093 0.000 1.264 5 F CB -0.028 38.945 39.000 -0.046 0.000 1.001 5 F HN 0.201 nan 8.300 nan 0.000 0.479 6 E N 0.466 120.552 120.200 -0.190 0.000 2.107 6 E HA -0.149 4.204 4.350 0.006 0.000 0.191 6 E C 2.198 178.548 176.600 -0.417 0.000 0.982 6 E CA 0.997 57.194 56.400 -0.337 0.000 0.809 6 E CB -0.836 28.767 29.700 -0.161 0.000 0.756 6 E HN 0.468 nan 8.360 nan 0.000 0.459 7 L N 1.312 122.217 121.223 -0.529 0.000 2.046 7 L HA -0.134 4.209 4.340 0.006 0.000 0.208 7 L C 2.255 178.913 176.870 -0.353 0.000 1.077 7 L CA 1.692 56.218 54.840 -0.523 0.000 0.747 7 L CB -0.181 41.390 42.059 -0.813 0.000 0.896 7 L HN -0.097 nan 8.230 nan 0.000 0.432 8 R N -0.454 119.850 120.500 -0.326 0.000 2.096 8 R HA -0.178 4.166 4.340 0.006 0.000 0.235 8 R C 2.371 178.505 176.300 -0.277 0.000 1.127 8 R CA 1.656 57.605 56.100 -0.252 0.000 0.968 8 R CB -0.351 29.826 30.300 -0.204 0.000 0.861 8 R HN 0.360 nan 8.270 nan 0.000 0.440 9 K N 0.589 120.754 120.400 -0.392 0.000 2.057 9 K HA -0.113 4.211 4.320 0.006 0.000 0.207 9 K C 2.049 178.495 176.600 -0.257 0.000 1.049 9 K CA 1.378 57.443 56.287 -0.370 0.000 0.931 9 K CB -0.097 32.081 32.500 -0.535 0.000 0.714 9 K HN 0.164 nan 8.250 nan 0.000 0.440 10 A N 1.186 123.855 122.820 -0.252 0.000 1.883 10 A HA -0.272 4.051 4.320 0.006 0.000 0.217 10 A C 2.140 179.629 177.584 -0.159 0.000 1.186 10 A CA 1.863 53.786 52.037 -0.190 0.000 0.624 10 A CB -0.774 18.111 19.000 -0.192 0.000 0.822 10 A HN 0.586 nan 8.150 nan 0.000 0.444 11 Q N -0.760 118.940 119.800 -0.166 0.000 2.050 11 Q HA -0.234 4.109 4.340 0.006 0.000 0.202 11 Q C 0.970 176.905 176.000 -0.108 0.000 0.980 11 Q CA 1.955 57.681 55.803 -0.127 0.000 0.840 11 Q CB -0.143 28.519 28.738 -0.126 0.000 0.898 11 Q HN 0.600 nan 8.270 nan 0.000 0.424 12 D N -1.001 119.326 120.400 -0.122 0.000 2.323 12 D HA -0.050 4.593 4.640 0.006 0.000 0.209 12 D C 1.478 177.723 176.300 -0.091 0.000 0.973 12 D CA 1.492 55.433 54.000 -0.099 0.000 0.874 12 D CB 0.384 41.124 40.800 -0.101 0.000 0.930 12 D HN 0.461 nan 8.370 nan 0.000 0.521 13 T N -3.651 110.840 114.554 -0.106 0.000 2.975 13 T HA 0.392 4.745 4.350 0.006 0.000 0.261 13 T C 1.059 175.709 174.700 -0.082 0.000 0.984 13 T CA 0.187 62.233 62.100 -0.090 0.000 0.911 13 T CB 0.877 69.687 68.868 -0.097 0.000 1.127 13 T HN 0.038 nan 8.240 nan 0.000 0.514 14 G N 0.635 109.380 108.800 -0.091 0.000 3.286 14 G HA2 0.632 4.596 3.960 0.006 0.000 0.166 14 G HA3 0.632 4.596 3.960 0.006 0.000 0.166 14 G C -1.429 173.424 174.900 -0.078 0.000 1.155 14 G CA -0.891 44.159 45.100 -0.084 0.000 0.871 14 G HN 0.440 nan 8.290 nan 0.000 0.637 15 K N 0.145 120.493 120.400 -0.086 0.000 2.601 15 K HA 0.512 4.836 4.320 0.006 0.000 0.249 15 K C -1.180 175.359 176.600 -0.102 0.000 0.966 15 K CA -0.625 55.613 56.287 -0.082 0.000 0.827 15 K CB 1.364 33.817 32.500 -0.078 0.000 1.178 15 K HN 0.588 nan 8.250 nan 0.000 0.437 16 I N 0.711 121.231 120.570 -0.083 0.000 2.689 16 I HA 0.661 4.835 4.170 0.006 0.000 0.299 16 I C -1.216 174.879 176.117 -0.037 0.000 1.059 16 I CA -1.111 60.141 61.300 -0.080 0.000 1.055 16 I CB 2.203 40.158 38.000 -0.075 0.000 1.243 16 I HN 0.166 nan 8.210 nan 0.000 0.425 17 V N 5.544 125.450 119.914 -0.014 0.000 2.604 17 V HA 0.505 4.629 4.120 0.006 0.000 0.305 17 V C -0.013 176.130 176.094 0.082 0.000 1.043 17 V CA -0.475 61.867 62.300 0.070 0.000 0.888 17 V CB 1.833 33.778 31.823 0.202 0.000 0.995 17 V HN 0.746 nan 8.190 nan 0.000 0.429 18 M N 3.097 122.749 119.600 0.086 0.000 2.404 18 M HA 0.815 5.299 4.480 0.006 0.000 0.338 18 M C 0.315 176.668 176.300 0.089 0.000 1.150 18 M CA -0.084 55.269 55.300 0.088 0.000 1.016 18 M CB 2.076 34.737 32.600 0.101 0.000 1.672 18 M HN 0.963 nan 8.290 nan 0.000 0.448 19 G N 0.724 109.575 108.800 0.085 0.000 2.528 19 G HA2 0.183 4.147 3.960 0.006 0.000 0.681 19 G HA3 0.183 4.147 3.960 0.006 0.000 0.681 19 G C -0.083 174.858 174.900 0.069 0.000 1.340 19 G CA -0.384 44.754 45.100 0.062 0.000 0.855 19 G HN 0.918 nan 8.290 nan 0.000 0.649 20 A N 1.126 123.981 122.820 0.058 0.000 1.877 20 A HA 0.060 4.384 4.320 0.006 0.000 0.216 20 A C 2.719 180.336 177.584 0.055 0.000 1.186 20 A CA 2.641 54.716 52.037 0.065 0.000 0.620 20 A CB -0.427 18.607 19.000 0.056 0.000 0.822 20 A HN 1.451 nan 8.150 nan 0.000 0.443 21 R N -0.168 120.351 120.500 0.030 0.000 2.081 21 R HA -0.066 4.277 4.340 0.006 0.000 0.235 21 R C 2.292 178.588 176.300 -0.007 0.000 1.131 21 R CA 1.785 57.890 56.100 0.009 0.000 0.960 21 R CB -0.955 29.340 30.300 -0.008 0.000 0.856 21 R HN 0.775 nan 8.270 nan 0.000 0.436 22 K N 0.219 120.623 120.400 0.006 0.000 2.155 22 K HA 0.069 4.393 4.320 0.006 0.000 0.203 22 K C 2.468 179.110 176.600 0.070 0.000 1.052 22 K CA 1.454 57.734 56.287 -0.012 0.000 0.948 22 K CB -0.109 32.416 32.500 0.041 0.000 0.728 22 K HN 0.144 nan 8.250 nan 0.000 0.448 23 S N 1.340 117.119 115.700 0.131 0.000 2.368 23 S HA -0.094 4.379 4.470 0.006 0.000 0.225 23 S C 1.912 176.594 174.600 0.136 0.000 1.030 23 S CA 1.051 59.359 58.200 0.179 0.000 0.999 23 S CB -0.174 63.111 63.200 0.141 0.000 0.844 23 S HN 0.208 nan 8.310 nan 0.000 0.459 24 I N 1.148 121.765 120.570 0.080 0.000 2.315 24 I HA -0.181 3.993 4.170 0.006 0.000 0.248 24 I C 2.695 178.776 176.117 -0.060 0.000 1.117 24 I CA 1.058 62.393 61.300 0.057 0.000 1.404 24 I CB -0.217 37.826 38.000 0.072 0.000 1.071 24 I HN 0.267 nan 8.210 nan 0.000 0.419 25 Q N 0.429 120.172 119.800 -0.095 0.000 2.079 25 Q HA -0.218 4.125 4.340 0.006 0.000 0.200 25 Q C 1.996 177.888 176.000 -0.181 0.000 0.974 25 Q CA 1.935 57.623 55.803 -0.192 0.000 0.840 25 Q CB -0.377 28.216 28.738 -0.241 0.000 0.898 25 Q HN 0.442 nan 8.270 nan 0.000 0.430 26 Y N -0.141 120.137 120.300 -0.038 0.000 2.224 26 Y HA -0.062 4.491 4.550 0.005 0.000 0.289 26 Y C 2.253 178.139 175.900 -0.023 0.000 1.146 26 Y CA 1.117 59.202 58.100 -0.024 0.000 1.182 26 Y CB -0.770 37.687 38.460 -0.004 0.000 0.983 26 Y HN 0.275 nan 8.280 nan 0.000 0.524 27 A N 0.109 123.012 122.820 0.139 0.000 1.877 27 A HA -0.213 4.110 4.320 0.006 0.000 0.216 27 A C 2.220 179.825 177.584 0.035 0.000 1.186 27 A CA 1.816 53.916 52.037 0.105 0.000 0.620 27 A CB -0.512 18.575 19.000 0.144 0.000 0.822 27 A HN 0.404 nan 8.150 nan 0.000 0.443 28 K N -0.869 119.464 120.400 -0.112 0.000 2.063 28 K HA -0.103 4.220 4.320 0.006 0.000 0.208 28 K C 1.681 178.242 176.600 -0.065 0.000 1.048 28 K CA 1.556 57.726 56.287 -0.195 0.000 0.928 28 K CB -0.244 32.012 32.500 -0.406 0.000 0.713 28 K HN 0.367 nan 8.250 nan 0.000 0.442 29 M N -0.598 118.981 119.600 -0.035 0.000 2.595 29 M HA 0.079 4.562 4.480 0.006 0.000 0.248 29 M C 1.030 177.355 176.300 0.042 0.000 1.119 29 M CA 0.807 56.109 55.300 0.003 0.000 1.079 29 M CB -0.335 32.272 32.600 0.011 0.000 1.472 29 M HN 0.454 nan 8.290 nan 0.000 0.501 30 G N 0.559 109.392 108.800 0.055 0.000 2.179 30 G HA2 -0.229 3.734 3.960 0.006 0.000 0.257 30 G HA3 -0.229 3.734 3.960 0.006 0.000 0.257 30 G C 0.797 175.739 174.900 0.069 0.000 1.010 30 G CA 0.218 45.351 45.100 0.055 0.000 0.736 30 G HN 0.641 nan 8.290 nan 0.000 0.513 31 G N -0.806 108.072 108.800 0.131 0.000 3.440 31 G HA2 0.709 4.673 3.960 0.006 0.000 0.263 31 G HA3 0.709 4.673 3.960 0.006 0.000 0.263 31 G C 0.387 175.269 174.900 -0.030 0.000 1.236 31 G CA 1.116 46.310 45.100 0.157 0.000 0.927 31 G HN 1.723 nan 8.290 nan 0.000 0.530 32 A N -0.414 122.383 122.820 -0.039 0.000 2.606 32 A HA 0.714 5.038 4.320 0.006 0.000 0.293 32 A C 0.536 178.088 177.584 -0.053 0.000 1.082 32 A CA -0.622 51.342 52.037 -0.123 0.000 0.685 32 A CB 1.324 20.251 19.000 -0.122 0.000 1.284 32 A HN -0.040 nan 8.150 nan 0.000 0.408 33 K N -0.499 119.865 120.400 -0.061 0.000 2.352 33 K HA 0.281 4.605 4.320 0.006 0.000 0.194 33 K C -0.568 176.027 176.600 -0.010 0.000 1.038 33 K CA 0.586 56.855 56.287 -0.030 0.000 1.023 33 K CB 0.278 32.753 32.500 -0.041 0.000 0.840 33 K HN 0.589 nan 8.250 nan 0.000 0.519 34 L N 0.200 121.418 121.223 -0.009 0.000 2.591 34 L HA 0.444 4.788 4.340 0.006 0.000 0.257 34 L C -1.821 175.074 176.870 0.042 0.000 0.935 34 L CA -0.492 54.364 54.840 0.027 0.000 0.873 34 L CB 1.734 43.804 42.059 0.018 0.000 1.397 34 L HN -0.105 nan 8.230 nan 0.000 0.414 35 I N 4.700 125.323 120.570 0.087 0.000 2.530 35 I HA 0.533 4.707 4.170 0.006 0.000 0.297 35 I C -0.739 175.477 176.117 0.165 0.000 1.011 35 I CA -0.576 60.788 61.300 0.107 0.000 1.107 35 I CB 2.031 40.097 38.000 0.110 0.000 1.285 35 I HN 0.477 nan 8.210 nan 0.000 0.436 36 I N 6.142 126.819 120.570 0.177 0.000 2.433 36 I HA 0.446 4.620 4.170 0.006 0.000 0.292 36 I C -0.639 175.605 176.117 0.212 0.000 1.001 36 I CA -0.889 60.569 61.300 0.264 0.000 1.119 36 I CB 2.030 40.218 38.000 0.314 0.000 1.289 36 I HN 0.257 nan 8.210 nan 0.000 0.438 37 V N 2.930 122.969 119.914 0.207 0.000 2.735 37 V HA 0.887 5.011 4.120 0.006 0.000 0.310 37 V C 0.100 176.305 176.094 0.184 0.000 1.061 37 V CA -0.722 61.674 62.300 0.161 0.000 0.913 37 V CB 1.530 33.419 31.823 0.110 0.000 1.005 37 V HN 0.779 nan 8.190 nan 0.000 0.428 38 A N 3.012 125.948 122.820 0.193 0.000 2.386 38 A HA 0.521 4.845 4.320 0.006 0.000 0.248 38 A C 1.379 179.017 177.584 0.090 0.000 1.082 38 A CA 0.271 52.450 52.037 0.236 0.000 0.789 38 A CB 0.889 20.039 19.000 0.250 0.000 1.025 38 A HN 1.248 nan 8.150 nan 0.000 0.490 39 R N 0.873 121.378 120.500 0.008 0.000 2.120 39 R HA -0.119 4.224 4.340 0.006 0.000 0.234 39 R C 1.282 177.571 176.300 -0.018 0.000 1.123 39 R CA 1.984 58.050 56.100 -0.057 0.000 0.975 39 R CB -1.004 29.213 30.300 -0.137 0.000 0.866 39 R HN 1.010 nan 8.270 nan 0.000 0.446 40 N N -0.364 118.343 118.700 0.011 0.000 2.279 40 N HA 0.237 4.980 4.740 0.006 0.000 0.226 40 N C -0.209 175.323 175.510 0.037 0.000 1.126 40 N CA 0.441 53.502 53.050 0.017 0.000 0.846 40 N CB 0.142 38.639 38.487 0.016 0.000 1.050 40 N HN 0.422 nan 8.380 nan 0.000 0.502 41 A N 1.205 124.055 122.820 0.050 0.000 2.483 41 A HA 0.168 4.492 4.320 0.006 0.000 0.238 41 A C 0.555 178.162 177.584 0.038 0.000 1.070 41 A CA -0.396 51.674 52.037 0.055 0.000 0.770 41 A CB 0.177 19.218 19.000 0.068 0.000 1.008 41 A HN 0.399 nan 8.150 nan 0.000 0.497 42 R N 2.357 122.879 120.500 0.037 0.000 2.583 42 R HA 0.019 4.362 4.340 0.006 0.000 0.274 42 R C -1.776 174.539 176.300 0.025 0.000 0.998 42 R CA -0.753 55.362 56.100 0.027 0.000 1.081 42 R CB -0.057 30.259 30.300 0.026 0.000 0.940 42 R HN 0.494 nan 8.270 nan 0.000 0.413 43 P HA -0.234 nan 4.420 nan 0.000 0.217 43 P C 0.708 178.018 177.300 0.016 0.000 1.148 43 P CA 1.441 64.549 63.100 0.013 0.000 0.828 43 P CB 0.062 31.765 31.700 0.005 0.000 0.783 44 D N -0.466 119.943 120.400 0.016 0.000 2.144 44 D HA -0.143 4.501 4.640 0.006 0.000 0.200 44 D C 1.901 178.223 176.300 0.037 0.000 0.978 44 D CA 1.030 55.040 54.000 0.017 0.000 0.833 44 D CB -0.891 39.917 40.800 0.013 0.000 0.961 44 D HN 0.205 nan 8.370 nan 0.000 0.470 45 I N 1.014 121.610 120.570 0.044 0.000 2.179 45 I HA -0.252 3.921 4.170 0.006 0.000 0.242 45 I C 2.690 178.850 176.117 0.071 0.000 1.088 45 I CA 1.181 62.518 61.300 0.062 0.000 1.357 45 I CB -0.156 37.880 38.000 0.060 0.000 1.051 45 I HN -0.096 nan 8.210 nan 0.000 0.409 46 K N 0.701 121.135 120.400 0.056 0.000 2.009 46 K HA -0.232 4.092 4.320 0.006 0.000 0.210 46 K C 2.030 178.666 176.600 0.060 0.000 1.049 46 K CA 1.869 58.189 56.287 0.055 0.000 0.929 46 K CB -0.266 32.255 32.500 0.034 0.000 0.714 46 K HN 0.383 nan 8.250 nan 0.000 0.440 47 E N 0.620 120.847 120.200 0.046 0.000 2.106 47 E HA -0.162 4.191 4.350 0.006 0.000 0.192 47 E C 1.649 178.289 176.600 0.067 0.000 0.984 47 E CA 1.087 57.513 56.400 0.043 0.000 0.806 47 E CB 0.020 29.727 29.700 0.011 0.000 0.750 47 E HN 0.262 nan 8.360 nan 0.000 0.458 48 D N 0.596 121.043 120.400 0.077 0.000 2.123 48 D HA -0.068 4.575 4.640 0.006 0.000 0.200 48 D C 1.962 178.402 176.300 0.232 0.000 0.976 48 D CA 0.707 54.780 54.000 0.122 0.000 0.831 48 D CB -0.064 40.818 40.800 0.135 0.000 0.974 48 D HN 0.148 nan 8.370 nan 0.000 0.469 49 I N 0.955 121.639 120.570 0.189 0.000 2.202 49 I HA -0.227 3.947 4.170 0.006 0.000 0.242 49 I C 2.152 178.376 176.117 0.178 0.000 1.091 49 I CA 1.125 62.545 61.300 0.201 0.000 1.368 49 I CB -0.088 38.001 38.000 0.148 0.000 1.058 49 I HN -0.037 nan 8.210 nan 0.000 0.410 50 E N -0.103 120.176 120.200 0.131 0.000 2.077 50 E HA -0.283 4.071 4.350 0.006 0.000 0.193 50 E C 2.007 178.659 176.600 0.086 0.000 0.989 50 E CA 1.450 57.908 56.400 0.096 0.000 0.800 50 E CB -0.263 29.480 29.700 0.071 0.000 0.746 50 E HN 0.449 nan 8.360 nan 0.000 0.452 51 Y N 0.294 120.566 120.300 -0.046 0.000 2.053 51 Y HA -0.351 4.203 4.550 0.005 0.000 0.277 51 Y C 1.831 177.649 175.900 -0.136 0.000 1.159 51 Y CA 1.894 59.897 58.100 -0.161 0.000 1.125 51 Y CB -0.448 37.804 38.460 -0.348 0.000 0.969 51 Y HN 0.067 nan 8.280 nan 0.000 0.492 52 Y N -0.606 119.716 120.300 0.037 0.000 2.286 52 Y HA 0.005 4.559 4.550 0.006 0.000 0.293 52 Y C 2.616 178.481 175.900 -0.059 0.000 1.124 52 Y CA 0.914 58.972 58.100 -0.070 0.000 1.178 52 Y CB -1.140 37.364 38.460 0.073 0.000 1.010 52 Y HN 0.227 nan 8.280 nan 0.000 0.536 53 A N 0.473 123.385 122.820 0.153 0.000 1.902 53 A HA -0.229 4.094 4.320 0.006 0.000 0.217 53 A C 2.334 179.938 177.584 0.033 0.000 1.181 53 A CA 1.867 53.961 52.037 0.095 0.000 0.623 53 A CB -0.723 18.336 19.000 0.098 0.000 0.818 53 A HN 0.424 nan 8.150 nan 0.000 0.443 54 R N -0.314 120.182 120.500 -0.007 0.000 2.080 54 R HA -0.101 4.242 4.340 0.006 0.000 0.236 54 R C 2.041 178.303 176.300 -0.064 0.000 1.137 54 R CA 1.751 57.828 56.100 -0.037 0.000 0.943 54 R CB -0.467 29.796 30.300 -0.061 0.000 0.846 54 R HN 0.507 nan 8.270 nan 0.000 0.431 55 L N 0.271 121.415 121.223 -0.132 0.000 2.042 55 L HA -0.154 4.190 4.340 0.006 0.000 0.210 55 L C 2.341 179.188 176.870 -0.039 0.000 1.076 55 L CA 1.458 56.225 54.840 -0.122 0.000 0.749 55 L CB -0.258 41.675 42.059 -0.210 0.000 0.893 55 L HN 0.215 nan 8.230 nan 0.000 0.432 56 S N -0.495 115.204 115.700 -0.001 0.000 2.555 56 S HA 0.054 4.528 4.470 0.006 0.000 0.230 56 S C 1.333 175.943 174.600 0.017 0.000 0.978 56 S CA 0.721 58.934 58.200 0.022 0.000 0.934 56 S CB -0.017 63.212 63.200 0.049 0.000 0.766 56 S HN 0.677 nan 8.310 nan 0.000 0.533 57 G N 1.568 110.374 108.800 0.010 0.000 2.198 57 G HA2 -0.249 3.715 3.960 0.006 0.000 0.257 57 G HA3 -0.249 3.715 3.960 0.006 0.000 0.257 57 G C -0.102 174.812 174.900 0.022 0.000 1.042 57 G CA -0.108 44.999 45.100 0.013 0.000 0.791 57 G HN 0.521 nan 8.290 nan 0.000 0.502 58 I N 1.587 122.176 120.570 0.033 0.000 2.339 58 I HA 0.307 4.480 4.170 0.006 0.000 0.290 58 I C -1.813 174.335 176.117 0.051 0.000 0.994 58 I CA -2.530 58.795 61.300 0.041 0.000 1.191 58 I CB 1.823 39.854 38.000 0.051 0.000 1.343 58 I HN -0.106 nan 8.210 nan 0.000 0.458 59 P HA 0.125 nan 4.420 nan 0.000 0.271 59 P C -0.665 176.694 177.300 0.098 0.000 1.218 59 P CA -0.126 63.017 63.100 0.072 0.000 0.780 59 P CB 1.020 32.765 31.700 0.075 0.000 0.901 60 V N 3.562 123.542 119.914 0.110 0.000 2.495 60 V HA 0.317 4.440 4.120 0.006 0.000 0.298 60 V C -0.677 175.529 176.094 0.186 0.000 1.031 60 V CA -0.574 61.806 62.300 0.135 0.000 0.871 60 V CB 1.375 33.257 31.823 0.098 0.000 0.988 60 V HN 0.472 nan 8.190 nan 0.000 0.432 61 Y N 3.148 123.495 120.300 0.080 0.000 2.341 61 Y HA 0.492 5.045 4.550 0.005 0.000 0.338 61 Y C 0.102 176.050 175.900 0.079 0.000 0.965 61 Y CA -0.676 57.474 58.100 0.083 0.000 1.108 61 Y CB 1.524 40.057 38.460 0.122 0.000 1.180 61 Y HN 0.743 nan 8.280 nan 0.000 0.458 62 E N 6.821 126.732 120.200 -0.482 0.000 2.129 62 E HA 0.110 4.464 4.350 0.006 0.000 0.283 62 E C -1.341 174.934 176.600 -0.542 0.000 1.080 62 E CA -0.594 55.578 56.400 -0.381 0.000 0.867 62 E CB 0.347 29.874 29.700 -0.289 0.000 1.056 62 E HN 0.571 nan 8.360 nan 0.000 0.404 63 F N 4.843 124.633 119.950 -0.267 0.000 2.472 63 F HA 0.115 4.646 4.527 0.007 0.000 0.364 63 F C 0.100 175.752 175.800 -0.246 0.000 1.090 63 F CA -0.574 57.249 58.000 -0.293 0.000 1.188 63 F CB 0.742 39.637 39.000 -0.175 0.000 1.105 63 F HN 0.379 nan 8.300 nan 0.000 0.536 64 E N 5.820 125.508 120.200 -0.853 0.000 1.979 64 E HA 0.349 4.703 4.350 0.006 0.000 0.285 64 E C 0.290 176.295 176.600 -0.991 0.000 1.188 64 E CA -0.068 55.914 56.400 -0.697 0.000 1.214 64 E CB 0.139 29.590 29.700 -0.416 0.000 1.210 64 E HN 0.868 nan 8.360 nan 0.000 0.477 65 G N 0.227 108.317 108.800 -1.184 0.000 2.550 65 G HA2 0.336 4.299 3.960 0.006 0.000 0.293 65 G HA3 0.336 4.299 3.960 0.006 0.000 0.293 65 G C -0.347 174.415 174.900 -0.229 0.000 1.402 65 G CA -0.520 44.078 45.100 -0.837 0.000 0.784 65 G HN 0.179 nan 8.290 nan 0.000 0.482 66 T N -2.083 112.514 114.554 0.072 0.000 2.862 66 T HA 0.515 4.869 4.350 0.006 0.000 0.276 66 T C 1.433 176.286 174.700 0.254 0.000 0.974 66 T CA 0.512 62.692 62.100 0.134 0.000 0.966 66 T CB 1.404 70.325 68.868 0.088 0.000 1.072 66 T HN 0.412 nan 8.240 nan 0.000 0.538 67 S N 0.005 115.807 115.700 0.171 0.000 2.402 67 S HA -0.070 4.404 4.470 0.006 0.000 0.229 67 S C 2.147 176.830 174.600 0.138 0.000 1.021 67 S CA 0.699 58.997 58.200 0.163 0.000 0.974 67 S CB -0.561 62.712 63.200 0.122 0.000 0.800 67 S HN 0.556 nan 8.310 nan 0.000 0.484 68 V N 1.963 121.950 119.914 0.121 0.000 2.295 68 V HA -0.202 3.922 4.120 0.006 0.000 0.246 68 V C 2.335 178.493 176.094 0.107 0.000 1.049 68 V CA 1.760 64.117 62.300 0.095 0.000 1.024 68 V CB -0.646 31.224 31.823 0.078 0.000 0.648 68 V HN 0.478 nan 8.190 nan 0.000 0.447 69 E N -0.280 120.022 120.200 0.170 0.000 2.110 69 E HA -0.242 4.111 4.350 0.006 0.000 0.193 69 E C 2.086 178.780 176.600 0.156 0.000 0.988 69 E CA 1.273 57.804 56.400 0.217 0.000 0.804 69 E CB -0.233 29.677 29.700 0.350 0.000 0.745 69 E HN 0.399 nan 8.360 nan 0.000 0.458 70 L N 0.508 121.812 121.223 0.135 0.000 2.083 70 L HA -0.041 4.303 4.340 0.006 0.000 0.209 70 L C 2.125 178.947 176.870 -0.079 0.000 1.083 70 L CA 2.111 56.857 54.840 -0.157 0.000 0.752 70 L CB -0.881 41.107 42.059 -0.118 0.000 0.899 70 L HN 0.108 nan 8.230 nan 0.000 0.433 71 G N -1.980 106.813 108.800 -0.012 0.000 2.418 71 G HA2 -0.243 3.721 3.960 0.006 0.000 0.217 71 G HA3 -0.243 3.721 3.960 0.006 0.000 0.217 71 G C 1.450 176.309 174.900 -0.068 0.000 1.158 71 G CA 1.143 46.212 45.100 -0.053 0.000 0.771 71 G HN 0.420 nan 8.290 nan 0.000 0.545 72 T N 1.016 115.554 114.554 -0.025 0.000 2.821 72 T HA -0.076 4.278 4.350 0.006 0.000 0.267 72 T C 2.233 176.921 174.700 -0.019 0.000 1.046 72 T CA 0.882 62.973 62.100 -0.015 0.000 1.139 72 T CB -0.169 68.713 68.868 0.024 0.000 0.871 72 T HN 0.083 nan 8.240 nan 0.000 0.454 73 L N 0.804 122.012 121.223 -0.025 0.000 2.083 73 L HA 0.111 4.455 4.340 0.006 0.000 0.209 73 L C 1.752 178.578 176.870 -0.073 0.000 1.083 73 L CA 1.584 56.401 54.840 -0.039 0.000 0.752 73 L CB -0.557 41.455 42.059 -0.078 0.000 0.899 73 L HN 0.270 nan 8.230 nan 0.000 0.433 74 L N -0.736 120.434 121.223 -0.089 0.000 2.627 74 L HA 0.226 4.569 4.340 0.006 0.000 0.232 74 L C 1.378 178.197 176.870 -0.085 0.000 1.150 74 L CA 0.450 55.233 54.840 -0.094 0.000 0.917 74 L CB -0.798 41.205 42.059 -0.093 0.000 1.104 74 L HN 0.474 nan 8.230 nan 0.000 0.445 75 G N 0.382 109.138 108.800 -0.073 0.000 2.203 75 G HA2 -0.302 3.662 3.960 0.006 0.000 0.263 75 G HA3 -0.302 3.662 3.960 0.006 0.000 0.263 75 G C 0.214 175.057 174.900 -0.095 0.000 1.012 75 G CA 0.284 45.343 45.100 -0.068 0.000 0.749 75 G HN 0.269 nan 8.290 nan 0.000 0.512 76 R N -0.964 119.449 120.500 -0.145 0.000 2.474 76 R HA 0.566 4.909 4.340 0.006 0.000 0.295 76 R C -1.009 175.141 176.300 -0.250 0.000 0.980 76 R CA -0.755 55.190 56.100 -0.258 0.000 0.934 76 R CB 1.045 31.056 30.300 -0.481 0.000 1.101 76 R HN 0.152 nan 8.270 nan 0.000 0.469 77 P HA -0.049 nan 4.420 nan 0.000 0.225 77 P C 0.119 177.377 177.300 -0.069 0.000 1.156 77 P CA 1.023 64.057 63.100 -0.110 0.000 0.787 77 P CB -0.016 31.660 31.700 -0.039 0.000 0.802 78 H N -1.863 117.217 119.070 0.016 0.000 2.544 78 H HA 0.423 4.980 4.556 0.001 0.000 0.342 78 H C -0.087 175.256 175.328 0.025 0.000 1.185 78 H CA -0.762 55.298 56.048 0.020 0.000 1.264 78 H CB 0.382 30.155 29.762 0.018 0.000 1.607 78 H HN -0.170 nan 8.280 nan 0.000 0.550 79 T N -0.577 114.113 114.554 0.226 0.000 2.906 79 T HA 0.242 4.596 4.350 0.006 0.000 0.320 79 T C 0.251 175.110 174.700 0.265 0.000 1.088 79 T CA -0.684 61.520 62.100 0.172 0.000 1.120 79 T CB 0.495 69.441 68.868 0.128 0.000 1.000 79 T HN 0.381 nan 8.240 nan 0.000 0.550 80 V N 3.018 123.035 119.914 0.171 0.000 2.419 80 V HA 0.305 4.428 4.120 0.006 0.000 0.287 80 V C 1.076 177.243 176.094 0.122 0.000 1.017 80 V CA -0.270 62.125 62.300 0.159 0.000 0.844 80 V CB 1.371 33.260 31.823 0.110 0.000 1.011 80 V HN 1.177 nan 8.190 nan 0.000 0.429 81 S N 2.951 118.717 115.700 0.111 0.000 2.496 81 S HA 0.502 4.975 4.470 0.006 0.000 0.224 81 S C 0.639 175.307 174.600 0.113 0.000 0.996 81 S CA 0.461 58.726 58.200 0.107 0.000 0.927 81 S CB 0.439 63.690 63.200 0.085 0.000 0.774 81 S HN 1.334 nan 8.310 nan 0.000 0.524 82 A N 0.447 123.331 122.820 0.107 0.000 2.594 82 A HA 0.672 4.995 4.320 0.006 0.000 0.296 82 A C -1.436 176.210 177.584 0.103 0.000 1.061 82 A CA -1.062 51.043 52.037 0.113 0.000 0.689 82 A CB 0.851 19.916 19.000 0.107 0.000 1.280 82 A HN 0.859 nan 8.150 nan 0.000 0.406 83 L N -1.465 119.819 121.223 0.102 0.000 2.469 83 L HA 1.055 5.398 4.340 0.006 0.000 0.256 83 L C -0.263 176.650 176.870 0.072 0.000 1.006 83 L CA -0.799 54.089 54.840 0.080 0.000 0.832 83 L CB 1.937 44.026 42.059 0.050 0.000 1.421 83 L HN 1.418 nan 8.230 nan 0.000 0.410 84 A N 1.183 124.029 122.820 0.045 0.000 2.318 84 A HA 0.788 5.111 4.320 0.006 0.000 0.324 84 A C -0.640 176.888 177.584 -0.093 0.000 1.170 84 A CA -0.696 51.334 52.037 -0.011 0.000 0.810 84 A CB 1.499 20.489 19.000 -0.016 0.000 1.198 84 A HN 0.620 nan 8.150 nan 0.000 0.484 85 V N 4.450 124.312 119.914 -0.088 0.000 2.353 85 V HA 0.093 4.217 4.120 0.006 0.000 0.264 85 V C 1.096 177.090 176.094 -0.166 0.000 1.049 85 V CA -0.024 62.207 62.300 -0.115 0.000 0.896 85 V CB 0.713 32.485 31.823 -0.086 0.000 1.025 85 V HN 0.757 nan 8.190 nan 0.000 0.475 86 V N 2.500 122.279 119.914 -0.224 0.000 2.535 86 V HA 0.071 4.195 4.120 0.006 0.000 0.246 86 V C 0.714 176.718 176.094 -0.151 0.000 1.045 86 V CA 1.375 63.522 62.300 -0.255 0.000 1.058 86 V CB -0.011 31.619 31.823 -0.323 0.000 0.689 86 V HN 0.921 nan 8.190 nan 0.000 0.461 87 D N -0.674 119.651 120.400 -0.124 0.000 2.736 87 D HA 0.234 4.878 4.640 0.006 0.000 0.243 87 D C -2.200 174.044 176.300 -0.093 0.000 1.304 87 D CA -1.731 52.214 54.000 -0.092 0.000 0.934 87 D CB 2.540 43.292 40.800 -0.079 0.000 1.382 87 D HN 0.021 nan 8.370 nan 0.000 0.571 88 P HA 0.055 nan 4.420 nan 0.000 0.226 88 P C 0.977 178.219 177.300 -0.098 0.000 1.153 88 P CA 1.083 64.126 63.100 -0.096 0.000 0.777 88 P CB 0.485 32.136 31.700 -0.081 0.000 0.794 89 G N 1.663 110.414 108.800 -0.082 0.000 2.556 89 G HA2 -0.284 3.680 3.960 0.006 0.000 0.283 89 G HA3 -0.284 3.680 3.960 0.006 0.000 0.283 89 G C 0.741 175.596 174.900 -0.075 0.000 1.177 89 G CA 0.331 45.384 45.100 -0.078 0.000 0.978 89 G HN 0.223 nan 8.290 nan 0.000 0.554 90 E N 1.324 121.473 120.200 -0.085 0.000 2.502 90 E HA 0.179 4.533 4.350 0.006 0.000 0.194 90 E C 1.805 178.350 176.600 -0.092 0.000 1.062 90 E CA 0.885 57.239 56.400 -0.077 0.000 0.867 90 E CB 0.044 29.698 29.700 -0.078 0.000 0.888 90 E HN 0.763 nan 8.360 nan 0.000 0.510 91 S N 0.018 115.645 115.700 -0.123 0.000 2.632 91 S HA 0.305 4.779 4.470 0.006 0.000 0.267 91 S C 0.737 175.286 174.600 -0.085 0.000 1.276 91 S CA -0.634 57.481 58.200 -0.141 0.000 0.998 91 S CB 1.436 64.515 63.200 -0.202 0.000 0.953 91 S HN -0.015 nan 8.310 nan 0.000 0.547 92 R N 0.525 120.989 120.500 -0.060 0.000 2.480 92 R HA 0.328 4.671 4.340 0.006 0.000 0.277 92 R C 1.291 177.558 176.300 -0.055 0.000 1.008 92 R CA -0.118 55.963 56.100 -0.032 0.000 1.090 92 R CB -0.467 29.842 30.300 0.015 0.000 1.234 92 R HN 0.723 nan 8.270 nan 0.000 0.549 93 I N 0.975 121.484 120.570 -0.101 0.000 2.423 93 I HA -0.283 3.891 4.170 0.006 0.000 0.254 93 I C 1.471 177.532 176.117 -0.094 0.000 1.151 93 I CA 1.412 62.633 61.300 -0.131 0.000 1.421 93 I CB 0.194 38.084 38.000 -0.183 0.000 1.079 93 I HN 0.310 nan 8.210 nan 0.000 0.431 94 L N 0.429 121.614 121.223 -0.063 0.000 2.456 94 L HA -0.093 4.251 4.340 0.006 0.000 0.224 94 L C 2.549 179.409 176.870 -0.018 0.000 1.148 94 L CA 0.693 55.511 54.840 -0.036 0.000 0.825 94 L CB -0.763 41.280 42.059 -0.027 0.000 0.937 94 L HN 0.242 nan 8.230 nan 0.000 0.450 95 A N 0.117 122.925 122.820 -0.019 0.000 2.216 95 A HA -0.042 4.282 4.320 0.006 0.000 0.214 95 A C 2.223 179.813 177.584 0.010 0.000 1.160 95 A CA 0.719 52.758 52.037 0.003 0.000 0.725 95 A CB -0.405 18.601 19.000 0.011 0.000 0.784 95 A HN 0.374 nan 8.150 nan 0.000 0.472 96 L N -1.261 119.945 121.223 -0.028 0.000 2.046 96 L HA 0.065 4.408 4.340 0.006 0.000 0.208 96 L C 1.448 178.374 176.870 0.095 0.000 1.077 96 L CA 1.099 55.918 54.840 -0.035 0.000 0.747 96 L CB -0.357 41.503 42.059 -0.330 0.000 0.896 96 L HN 0.559 nan 8.230 nan 0.000 0.432 97 G N 0.000 108.850 108.800 0.083 0.000 5.446 97 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 97 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 97 G CA 0.000 nan 45.100 nan 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925