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 2wdi_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 0.000 176.399 176.300 0.165 0.000 1.140 1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 F N 1.240 121.195 119.950 0.009 0.000 2.496 2 F HA 0.797 5.324 4.527 0.000 0.000 0.201 2 F C 0.061 175.871 175.800 0.016 0.000 1.140 2 F CA 1.088 59.095 58.000 0.012 0.000 0.981 2 F CB -0.100 38.906 39.000 0.010 0.000 1.222 2 F HN 0.891 nan 8.300 nan 0.000 0.653 3 A N 0.925 123.601 122.820 -0.240 0.000 2.434 3 A HA -0.010 4.310 4.320 0.000 0.000 0.686 3 A C -0.892 176.416 177.584 -0.460 0.000 0.139 3 A CA 0.187 52.077 52.037 -0.246 0.000 0.030 3 A CB -2.201 16.727 19.000 -0.120 0.000 3.972 3 A HN 0.539 nan 8.150 nan 0.000 0.548 4 I N 4.095 124.528 120.570 -0.227 0.000 2.557 4 I HA 0.338 4.508 4.170 0.000 0.000 0.277 4 I C 0.673 176.748 176.117 -0.069 0.000 1.106 4 I CA -0.558 60.645 61.300 -0.163 0.000 1.180 4 I CB 1.143 39.122 38.000 -0.035 0.000 1.392 4 I HN 0.783 nan 8.210 nan 0.000 0.506 5 V N 6.107 125.989 119.914 -0.053 0.000 3.336 5 V HA 0.407 4.527 4.120 0.000 0.000 0.304 5 V C -0.195 175.881 176.094 -0.029 0.000 1.073 5 V CA -0.046 62.247 62.300 -0.012 0.000 1.074 5 V CB 1.753 33.590 31.823 0.023 0.000 1.161 5 V HN 0.661 nan 8.190 nan 0.000 0.460 6 K N 2.011 122.401 120.400 -0.016 0.000 2.507 6 K HA 0.559 4.879 4.320 0.000 0.000 0.251 6 K C -1.409 175.197 176.600 0.010 0.000 0.943 6 K CA -0.321 55.929 56.287 -0.062 0.000 0.794 6 K CB 1.844 34.300 32.500 -0.072 0.000 1.188 6 K HN 0.929 nan 8.250 nan 0.000 0.428 7 T N 0.972 115.551 114.554 0.042 0.000 3.159 7 T HA 0.463 4.813 4.350 0.000 0.000 0.343 7 T C 0.098 174.883 174.700 0.141 0.000 1.364 7 T CA 0.729 62.894 62.100 0.108 0.000 1.102 7 T CB 0.971 69.930 68.868 0.153 0.000 1.263 7 T HN 0.848 nan 8.240 nan 0.000 0.477 8 G N 1.826 110.679 108.800 0.087 0.000 2.143 8 G HA2 0.124 4.084 3.960 0.000 0.000 0.248 8 G HA3 0.124 4.084 3.960 0.000 0.000 0.248 8 G C 1.362 176.294 174.900 0.053 0.000 0.991 8 G CA 1.033 46.184 45.100 0.085 0.000 0.689 8 G HN 2.323 nan 8.290 nan 0.000 0.522 9 G N -1.640 107.169 108.800 0.014 0.000 2.143 9 G HA2 -0.188 3.772 3.960 0.000 0.000 0.249 9 G HA3 -0.188 3.772 3.960 0.000 0.000 0.249 9 G C 0.116 174.981 174.900 -0.057 0.000 0.981 9 G CA 1.337 46.428 45.100 -0.015 0.000 0.665 9 G HN 1.165 nan 8.290 nan 0.000 0.528 10 K N -0.251 120.079 120.400 -0.117 0.000 2.426 10 K HA 0.605 4.925 4.320 0.000 0.000 0.251 10 K C -0.155 176.025 176.600 -0.699 0.000 0.941 10 K CA -0.687 55.419 56.287 -0.302 0.000 0.808 10 K CB 1.639 34.038 32.500 -0.169 0.000 1.265 10 K HN 0.274 nan 8.250 nan 0.000 0.432 11 Q N 1.707 121.069 119.800 -0.731 0.000 2.274 11 Q HA 0.481 4.821 4.340 0.000 0.000 0.260 11 Q C -1.221 174.268 176.000 -0.852 0.000 0.974 11 Q CA -0.908 54.477 55.803 -0.698 0.000 0.876 11 Q CB 1.535 30.099 28.738 -0.290 0.000 1.297 11 Q HN 0.425 nan 8.270 nan 0.000 0.446 12 Y N -0.669 119.603 120.300 -0.046 0.000 2.553 12 Y HA 0.408 4.958 4.550 0.000 0.000 0.347 12 Y C -0.494 175.327 175.900 -0.132 0.000 1.019 12 Y CA -1.216 56.843 58.100 -0.068 0.000 1.032 12 Y CB 1.541 39.966 38.460 -0.058 0.000 1.284 12 Y HN 0.498 nan 8.280 nan 0.000 0.466 13 R N 2.669 123.158 120.500 -0.018 0.000 2.230 13 R HA 0.606 4.946 4.340 0.000 0.000 0.337 13 R C -0.742 175.447 176.300 -0.186 0.000 1.063 13 R CA -0.438 55.509 56.100 -0.255 0.000 0.935 13 R CB 0.178 30.286 30.300 -0.321 0.000 1.121 13 R HN 0.717 nan 8.270 nan 0.000 0.486 14 V N 0.464 120.266 119.914 -0.187 0.000 3.665 14 V HA 0.640 4.760 4.120 0.000 0.000 0.279 14 V C 0.143 176.166 176.094 -0.118 0.000 1.000 14 V CA -0.217 62.014 62.300 -0.115 0.000 0.935 14 V CB 1.151 32.930 31.823 -0.074 0.000 1.240 14 V HN 0.936 nan 8.190 nan 0.000 0.418 15 E N -1.435 118.725 120.200 -0.067 0.000 2.000 15 E HA 0.312 4.662 4.350 0.000 0.000 0.219 15 E C -2.522 174.064 176.600 -0.023 0.000 1.483 15 E CA -0.892 55.486 56.400 -0.037 0.000 0.979 15 E CB 0.968 30.655 29.700 -0.022 0.000 1.735 15 E HN 0.495 nan 8.360 nan 0.000 0.555 16 P HA -0.047 nan 4.420 nan 0.000 0.207 16 P C -0.231 177.058 177.300 -0.019 0.000 0.993 16 P CA 0.926 64.020 63.100 -0.010 0.000 0.885 16 P CB -0.147 31.549 31.700 -0.005 0.000 0.600 17 G N -1.393 107.395 108.800 -0.020 0.000 2.415 17 G HA2 0.555 4.515 3.960 0.000 0.000 0.327 17 G HA3 0.555 4.515 3.960 0.000 0.000 0.327 17 G C -0.574 174.307 174.900 -0.033 0.000 1.182 17 G CA -0.299 44.785 45.100 -0.026 0.000 0.924 17 G HN 0.308 nan 8.290 nan 0.000 0.470 18 L N 0.042 121.238 121.223 -0.044 0.000 1.362 18 L HA 0.554 4.894 4.340 0.000 0.000 0.040 18 L C -0.150 176.675 176.870 -0.075 0.000 1.676 18 L CA 0.031 54.839 54.840 -0.053 0.000 1.019 18 L CB -1.418 40.612 42.059 -0.049 0.000 1.909 18 L HN 0.832 nan 8.230 nan 0.000 0.404 19 K N 0.098 120.445 120.400 -0.087 0.000 2.622 19 K HA -0.062 4.258 4.320 0.000 0.000 0.591 19 K C -0.787 175.722 176.600 -0.152 0.000 2.573 19 K CA 1.510 57.724 56.287 -0.123 0.000 1.991 19 K CB -0.390 32.042 32.500 -0.113 0.000 2.708 19 K HN 0.558 nan 8.250 nan 0.000 0.211 20 L N 1.279 122.377 121.223 -0.209 0.000 2.606 20 L HA 0.662 5.002 4.340 0.000 0.000 0.255 20 L C 0.133 176.836 176.870 -0.278 0.000 1.501 20 L CA -0.300 54.399 54.840 -0.234 0.000 1.593 20 L CB 0.079 41.996 42.059 -0.237 0.000 2.049 20 L HN 0.708 nan 8.230 nan 0.000 0.576 21 R N -0.409 119.917 120.500 -0.289 0.000 2.543 21 R HA 0.610 4.950 4.340 0.000 0.000 0.268 21 R C -0.487 175.692 176.300 -0.202 0.000 1.067 21 R CA -0.255 55.695 56.100 -0.251 0.000 1.142 21 R CB 0.540 30.733 30.300 -0.177 0.000 1.110 21 R HN 0.402 nan 8.270 nan 0.000 0.549 22 V N -2.655 117.209 119.914 -0.084 0.000 3.342 22 V HA 0.331 4.451 4.120 0.000 0.000 0.494 22 V C -0.915 175.212 176.094 0.054 0.000 1.598 22 V CA -0.882 61.393 62.300 -0.043 0.000 1.948 22 V CB -0.462 31.332 31.823 -0.049 0.000 1.274 22 V HN 0.702 nan 8.190 nan 0.000 0.650 23 E N 0.457 120.700 120.200 0.071 0.000 7.677 23 E HA -0.135 4.215 4.350 0.000 0.000 0.462 23 E C -0.185 176.430 176.600 0.025 0.000 0.444 23 E CA 0.242 56.681 56.400 0.064 0.000 0.787 23 E CB 0.079 29.823 29.700 0.072 0.000 0.972 23 E HN 0.540 nan 8.360 nan 0.000 0.265 24 K N 1.817 122.208 120.400 -0.016 0.000 2.464 24 K HA -0.083 4.237 4.320 0.000 0.000 0.265 24 K C 0.183 176.727 176.600 -0.093 0.000 1.055 24 K CA 0.790 57.013 56.287 -0.107 0.000 1.161 24 K CB -0.159 32.278 32.500 -0.106 0.000 0.804 24 K HN 0.287 nan 8.250 nan 0.000 0.486 25 L N 3.440 124.574 121.223 -0.149 0.000 2.294 25 L HA 0.106 4.446 4.340 0.000 0.000 0.283 25 L C 0.585 177.425 176.870 -0.050 0.000 1.015 25 L CA -0.714 54.102 54.840 -0.040 0.000 0.831 25 L CB 1.344 43.436 42.059 0.054 0.000 1.217 25 L HN 0.471 nan 8.230 nan 0.000 0.420 26 D N 3.677 124.065 120.400 -0.019 0.000 2.911 26 D HA 0.184 4.824 4.640 0.000 0.000 0.233 26 D C -0.052 176.285 176.300 0.061 0.000 1.134 26 D CA 0.167 54.173 54.000 0.009 0.000 1.011 26 D CB 0.169 40.971 40.800 0.003 0.000 1.174 26 D HN 0.471 nan 8.370 nan 0.000 0.440 27 A N 1.889 124.785 122.820 0.126 0.000 2.357 27 A HA 0.383 4.703 4.320 0.000 0.000 0.295 27 A C 0.254 177.920 177.584 0.136 0.000 1.121 27 A CA -0.793 51.314 52.037 0.116 0.000 0.742 27 A CB 0.704 19.759 19.000 0.092 0.000 1.181 27 A HN 0.336 nan 8.150 nan 0.000 0.454 28 E N 2.790 123.038 120.200 0.080 0.000 2.677 28 E HA -0.150 4.200 4.350 0.000 0.000 0.283 28 E C -1.494 175.092 176.600 -0.023 0.000 1.105 28 E CA -0.085 56.338 56.400 0.038 0.000 1.043 28 E CB -0.108 29.603 29.700 0.019 0.000 1.073 28 E HN 0.498 nan 8.360 nan 0.000 0.467 29 P HA -0.237 nan 4.420 nan 0.000 0.229 29 P C 0.864 178.104 177.300 -0.100 0.000 0.941 29 P CA 1.591 64.620 63.100 -0.118 0.000 1.063 29 P CB -0.124 31.534 31.700 -0.070 0.000 0.648 30 G N -1.503 107.258 108.800 -0.065 0.000 3.340 30 G HA2 0.276 4.236 3.960 0.000 0.000 0.240 30 G HA3 0.276 4.236 3.960 0.000 0.000 0.240 30 G C 0.600 175.481 174.900 -0.031 0.000 1.327 30 G CA 0.434 45.505 45.100 -0.049 0.000 1.170 30 G HN 0.557 nan 8.290 nan 0.000 0.520 31 A N -0.040 122.765 122.820 -0.025 0.000 2.227 31 A HA 0.646 4.966 4.320 0.000 0.000 0.279 31 A C 0.571 178.152 177.584 -0.005 0.000 1.367 31 A CA 0.384 52.416 52.037 -0.008 0.000 0.824 31 A CB 0.320 19.322 19.000 0.005 0.000 1.214 31 A HN 0.321 nan 8.150 nan 0.000 0.514 32 T N -0.404 114.152 114.554 0.003 0.000 3.548 32 T HA 0.484 4.835 4.350 0.000 0.000 0.329 32 T C -0.670 174.035 174.700 0.009 0.000 0.960 32 T CA 0.009 62.111 62.100 0.003 0.000 1.041 32 T CB 0.689 69.556 68.868 -0.001 0.000 1.065 32 T HN 1.353 nan 8.240 nan 0.000 0.459 33 V N 0.637 120.559 119.914 0.013 0.000 2.850 33 V HA 0.824 4.944 4.120 0.000 0.000 0.315 33 V C -0.251 175.851 176.094 0.013 0.000 1.064 33 V CA -0.932 61.378 62.300 0.017 0.000 0.979 33 V CB 2.099 33.937 31.823 0.025 0.000 1.039 33 V HN 0.879 nan 8.190 nan 0.000 0.452 34 E N 2.412 122.620 120.200 0.013 0.000 2.165 34 E HA 0.379 4.729 4.350 0.000 0.000 0.266 34 E C -1.294 175.315 176.600 0.015 0.000 0.889 34 E CA -0.883 55.524 56.400 0.012 0.000 0.756 34 E CB 1.711 31.417 29.700 0.010 0.000 1.131 34 E HN 0.710 nan 8.360 nan 0.000 0.411 35 L N 7.967 129.200 121.223 0.016 0.000 2.395 35 L HA 0.138 4.478 4.340 0.000 0.000 0.268 35 L C -1.390 175.490 176.870 0.015 0.000 1.223 35 L CA -1.429 53.423 54.840 0.020 0.000 1.093 35 L CB 0.038 42.113 42.059 0.027 0.000 1.349 35 L HN 0.568 nan 8.230 nan 0.000 0.427 36 P HA -0.178 nan 4.420 nan 0.000 0.218 36 P C 0.692 177.998 177.300 0.010 0.000 1.152 36 P CA 1.061 64.167 63.100 0.011 0.000 0.857 36 P CB -0.135 31.571 31.700 0.010 0.000 0.787 37 V N -0.859 119.061 119.914 0.010 0.000 2.529 37 V HA 0.314 4.434 4.120 0.000 0.000 0.292 37 V C 0.201 176.298 176.094 0.006 0.000 1.028 37 V CA 0.003 62.306 62.300 0.006 0.000 1.074 37 V CB -0.211 31.613 31.823 0.003 0.000 0.958 37 V HN 0.030 nan 8.190 nan 0.000 0.481 38 L N 5.400 126.626 121.223 0.005 0.000 2.902 38 L HA 0.432 4.772 4.340 0.000 0.000 0.261 38 L C -1.690 175.190 176.870 0.017 0.000 0.928 38 L CA -0.476 54.368 54.840 0.006 0.000 1.024 38 L CB 1.832 43.897 42.059 0.009 0.000 1.629 38 L HN 0.583 nan 8.230 nan 0.000 0.478 39 L N 4.963 126.200 121.223 0.023 0.000 2.354 39 L HA 0.691 5.031 4.340 0.000 0.000 0.264 39 L C -0.041 176.886 176.870 0.096 0.000 1.008 39 L CA -0.992 53.876 54.840 0.047 0.000 0.819 39 L CB 1.557 43.638 42.059 0.038 0.000 1.339 39 L HN 0.571 nan 8.230 nan 0.000 0.420 40 L N 0.501 121.796 121.223 0.119 0.000 0.590 40 L HA -0.086 4.254 4.340 0.000 0.000 0.356 40 L C 0.202 177.227 176.870 0.258 0.000 1.004 40 L CA 0.967 55.928 54.840 0.201 0.000 1.223 40 L CB -1.301 40.972 42.059 0.357 0.000 0.012 40 L HN 1.028 nan 8.230 nan 0.000 0.094 41 G N -0.138 108.822 108.800 0.265 0.000 2.684 41 G HA2 0.567 4.527 3.960 0.000 0.000 0.290 41 G HA3 0.567 4.527 3.960 0.000 0.000 0.290 41 G C 0.722 175.762 174.900 0.233 0.000 1.425 41 G CA 0.061 45.313 45.100 0.253 0.000 0.822 41 G HN 1.045 nan 8.290 nan 0.000 0.482 42 G N -0.437 108.502 108.800 0.232 0.000 2.475 42 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 42 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 42 G C 0.558 175.476 174.900 0.029 0.000 1.125 42 G CA 0.952 46.144 45.100 0.153 0.000 0.755 42 G HN 0.448 nan 8.290 nan 0.000 0.565 43 E N 0.572 120.788 120.200 0.026 0.000 2.947 43 E HA 0.261 4.611 4.350 0.000 0.000 0.229 43 E C -0.142 176.449 176.600 -0.015 0.000 1.158 43 E CA -0.477 55.922 56.400 -0.003 0.000 1.441 43 E CB -0.055 29.650 29.700 0.008 0.000 1.414 43 E HN 0.423 nan 8.360 nan 0.000 0.432 44 K N -0.355 120.018 120.400 -0.045 0.000 3.653 44 K HA -0.167 4.153 4.320 0.000 0.000 0.275 44 K C 0.635 177.228 176.600 -0.010 0.000 0.962 44 K CA 0.662 56.921 56.287 -0.047 0.000 0.773 44 K CB -1.882 30.590 32.500 -0.046 0.000 1.463 44 K HN 0.172 nan 8.250 nan 0.000 0.450 45 T N -0.376 114.187 114.554 0.016 0.000 2.951 45 T HA -0.014 4.336 4.350 0.000 0.000 0.268 45 T C 1.373 176.089 174.700 0.026 0.000 1.073 45 T CA 0.674 62.793 62.100 0.032 0.000 1.134 45 T CB 0.033 68.938 68.868 0.062 0.000 0.884 45 T HN 0.488 nan 8.240 nan 0.000 0.479 46 V N 1.321 121.249 119.914 0.023 0.000 3.914 46 V HA -0.225 3.895 4.120 0.000 0.000 0.544 46 V C -0.590 175.520 176.094 0.027 0.000 0.973 46 V CA 1.018 63.329 62.300 0.019 0.000 2.144 46 V CB -0.103 31.722 31.823 0.005 0.000 2.448 46 V HN 0.709 nan 8.190 nan 0.000 0.526 47 V N 0.203 120.129 119.914 0.020 0.000 2.568 47 V HA 0.793 4.913 4.120 0.000 0.000 0.276 47 V C 0.939 177.041 176.094 0.012 0.000 1.002 47 V CA 0.527 62.839 62.300 0.019 0.000 0.879 47 V CB 0.502 32.339 31.823 0.023 0.000 1.040 47 V HN 2.060 nan 8.190 nan 0.000 0.457 48 G N 4.702 113.508 108.800 0.010 0.000 2.719 48 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 48 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 48 G C 0.642 175.546 174.900 0.006 0.000 1.234 48 G CA 2.106 47.209 45.100 0.007 0.000 0.788 48 G HN 0.839 nan 8.290 nan 0.000 0.619 49 T N 0.361 114.919 114.554 0.006 0.000 2.861 49 T HA 0.423 4.773 4.350 0.000 0.000 0.265 49 T C -1.491 173.213 174.700 0.007 0.000 1.104 49 T CA -0.395 61.708 62.100 0.005 0.000 0.987 49 T CB 0.852 69.723 68.868 0.004 0.000 2.051 49 T HN -0.034 nan 8.240 nan 0.000 0.570 50 P HA 0.170 nan 4.420 nan 0.000 0.215 50 P C -0.110 177.196 177.300 0.010 0.000 1.157 50 P CA 0.331 63.435 63.100 0.006 0.000 0.869 50 P CB 0.094 31.795 31.700 0.001 0.000 0.781 51 V N 1.889 121.807 119.914 0.008 0.000 2.389 51 V HA 0.073 4.193 4.120 0.000 0.000 0.264 51 V C 0.494 176.596 176.094 0.013 0.000 1.049 51 V CA -0.695 61.611 62.300 0.010 0.000 0.932 51 V CB 0.936 32.763 31.823 0.007 0.000 1.011 51 V HN -0.118 nan 8.190 nan 0.000 0.475 52 V N 6.893 126.817 119.914 0.018 0.000 2.479 52 V HA -0.005 4.115 4.120 0.000 0.000 0.284 52 V C 1.422 177.525 176.094 0.015 0.000 0.981 52 V CA 0.545 62.856 62.300 0.018 0.000 1.139 52 V CB -0.228 31.610 31.823 0.025 0.000 0.947 52 V HN 1.036 nan 8.190 nan 0.000 0.468 53 E N 4.798 125.005 120.200 0.012 0.000 1.939 53 E HA -0.226 4.124 4.350 0.000 0.000 0.227 53 E C 1.587 178.193 176.600 0.011 0.000 0.964 53 E CA 1.508 57.915 56.400 0.010 0.000 0.881 53 E CB -0.430 29.276 29.700 0.009 0.000 0.810 53 E HN 0.914 nan 8.360 nan 0.000 0.571 54 G N 0.346 109.152 108.800 0.010 0.000 3.318 54 G HA2 0.171 4.131 3.960 0.000 0.000 0.212 54 G HA3 0.171 4.131 3.960 0.000 0.000 0.212 54 G C -0.378 174.530 174.900 0.012 0.000 1.227 54 G CA 0.528 45.634 45.100 0.010 0.000 1.438 54 G HN 0.358 nan 8.290 nan 0.000 0.525 55 A N -0.164 122.664 122.820 0.013 0.000 2.384 55 A HA 0.953 5.273 4.320 0.000 0.000 0.312 55 A C -0.054 177.538 177.584 0.013 0.000 1.113 55 A CA -0.030 52.016 52.037 0.015 0.000 0.779 55 A CB 1.795 20.807 19.000 0.020 0.000 1.307 55 A HN 1.279 nan 8.150 nan 0.000 0.436 56 S N -1.008 114.700 115.700 0.013 0.000 2.614 56 S HA 0.510 4.980 4.470 0.000 0.000 0.280 56 S C -1.539 173.066 174.600 0.009 0.000 1.111 56 S CA -0.373 57.833 58.200 0.011 0.000 0.847 56 S CB 0.716 63.922 63.200 0.010 0.000 1.079 56 S HN 2.022 nan 8.310 nan 0.000 0.452 57 V N 1.815 121.733 119.914 0.007 0.000 2.495 57 V HA 0.750 4.870 4.120 0.000 0.000 0.298 57 V C -0.814 175.283 176.094 0.004 0.000 1.031 57 V CA -0.521 61.781 62.300 0.004 0.000 0.871 57 V CB 1.500 33.323 31.823 -0.001 0.000 0.988 57 V HN 0.967 nan 8.190 nan 0.000 0.432 58 V N 6.562 126.477 119.914 0.001 0.000 2.465 58 V HA 0.862 4.982 4.120 0.000 0.000 0.279 58 V C 0.468 176.560 176.094 -0.003 0.000 1.045 58 V CA 0.230 62.530 62.300 0.001 0.000 0.938 58 V CB 1.121 32.944 31.823 0.000 0.000 0.986 58 V HN 1.164 nan 8.190 nan 0.000 0.467 59 A N 3.831 126.650 122.820 -0.002 0.000 2.449 59 A HA 0.752 5.072 4.320 0.000 0.000 0.302 59 A C -0.697 176.883 177.584 -0.007 0.000 1.048 59 A CA -0.661 51.371 52.037 -0.008 0.000 0.708 59 A CB 1.576 20.571 19.000 -0.008 0.000 1.274 59 A HN 0.823 nan 8.150 nan 0.000 0.410 60 E N 1.706 121.897 120.200 -0.014 0.000 2.129 60 E HA 0.446 4.796 4.350 0.000 0.000 0.268 60 E C -0.580 176.008 176.600 -0.021 0.000 0.900 60 E CA -0.634 55.757 56.400 -0.015 0.000 0.755 60 E CB 1.486 31.175 29.700 -0.018 0.000 1.117 60 E HN 0.879 nan 8.360 nan 0.000 0.410 61 V N 5.829 125.734 119.914 -0.016 0.000 2.479 61 V HA 0.040 4.160 4.120 0.000 0.000 0.281 61 V C 0.464 176.526 176.094 -0.053 0.000 1.031 61 V CA -0.231 62.056 62.300 -0.022 0.000 1.038 61 V CB 0.596 32.423 31.823 0.007 0.000 0.981 61 V HN 0.778 nan 8.190 nan 0.000 0.478 62 L N 6.130 127.318 121.223 -0.059 0.000 2.591 62 L HA 0.536 4.876 4.340 0.000 0.000 0.228 62 L C 1.142 177.959 176.870 -0.087 0.000 1.133 62 L CA 1.199 55.999 54.840 -0.066 0.000 0.880 62 L CB -1.501 40.524 42.059 -0.058 0.000 1.033 62 L HN 1.177 nan 8.230 nan 0.000 0.450 63 G N -1.513 107.206 108.800 -0.135 0.000 2.325 63 G HA2 0.056 4.016 3.960 0.000 0.000 0.285 63 G HA3 0.056 4.016 3.960 0.000 0.000 0.285 63 G C -0.955 173.862 174.900 -0.138 0.000 1.303 63 G CA -0.789 44.168 45.100 -0.238 0.000 0.970 63 G HN 0.119 nan 8.290 nan 0.000 0.490 64 H N -0.672 118.459 119.070 0.102 0.000 3.436 64 H HA 0.899 5.455 4.556 0.000 0.000 0.312 64 H C 0.695 176.160 175.328 0.228 0.000 1.675 64 H CA 0.062 56.212 56.048 0.171 0.000 1.361 64 H CB 1.135 30.949 29.762 0.086 0.000 1.731 64 H HN 2.093 nan 8.280 nan 0.000 0.732 65 G N -0.293 108.642 108.800 0.225 0.000 2.337 65 G HA2 0.355 4.315 3.960 0.000 0.000 0.298 65 G HA3 0.355 4.315 3.960 0.000 0.000 0.298 65 G C -1.672 172.882 174.900 -0.576 0.000 1.335 65 G CA -1.110 43.909 45.100 -0.135 0.000 0.875 65 G HN 0.404 nan 8.290 nan 0.000 0.579 66 R N -0.512 119.659 120.500 -0.548 0.000 2.562 66 R HA 0.659 4.999 4.340 0.000 0.000 0.298 66 R C 0.783 176.775 176.300 -0.513 0.000 0.961 66 R CA 0.117 55.924 56.100 -0.489 0.000 0.881 66 R CB 1.879 32.022 30.300 -0.261 0.000 1.159 66 R HN 0.921 nan 8.270 nan 0.000 0.450 67 G N 1.383 109.935 108.800 -0.413 0.000 2.616 67 G HA2 0.142 4.102 3.960 0.000 0.000 0.268 67 G HA3 0.142 4.102 3.960 0.000 0.000 0.268 67 G C -0.482 174.358 174.900 -0.100 0.000 1.213 67 G CA -0.424 44.562 45.100 -0.189 0.000 0.926 67 G HN 0.414 nan 8.290 nan 0.000 0.523 68 K N -0.317 120.067 120.400 -0.027 0.000 2.494 68 K HA 0.020 4.340 4.320 0.000 0.000 0.273 68 K C 0.599 177.190 176.600 -0.016 0.000 0.970 68 K CA 0.188 56.467 56.287 -0.014 0.000 0.963 68 K CB 0.398 32.905 32.500 0.012 0.000 0.913 68 K HN 0.432 nan 8.250 nan 0.000 0.502 69 K N 3.396 123.787 120.400 -0.014 0.000 2.322 69 K HA 0.199 4.519 4.320 0.000 0.000 0.283 69 K C -0.568 176.048 176.600 0.027 0.000 1.042 69 K CA -0.086 56.198 56.287 -0.004 0.000 0.958 69 K CB 0.348 32.842 32.500 -0.010 0.000 0.984 69 K HN 0.524 nan 8.250 nan 0.000 0.473 70 I N 5.780 126.387 120.570 0.062 0.000 2.359 70 I HA 0.170 4.340 4.170 0.000 0.000 0.294 70 I C -0.385 175.775 176.117 0.071 0.000 0.987 70 I CA -0.828 60.517 61.300 0.075 0.000 1.225 70 I CB 1.325 39.393 38.000 0.113 0.000 1.366 70 I HN 0.501 nan 8.210 nan 0.000 0.466 71 L N 7.506 128.755 121.223 0.043 0.000 2.287 71 L HA 0.250 4.590 4.340 0.000 0.000 0.280 71 L C -0.149 176.738 176.870 0.029 0.000 1.055 71 L CA -0.782 54.079 54.840 0.035 0.000 0.863 71 L CB 0.842 42.914 42.059 0.021 0.000 1.245 71 L HN 0.412 nan 8.230 nan 0.000 0.432 72 V N 1.065 120.997 119.914 0.031 0.000 2.338 72 V HA 0.332 4.452 4.120 0.000 0.000 0.255 72 V C 0.533 176.638 176.094 0.018 0.000 1.082 72 V CA -0.399 61.911 62.300 0.016 0.000 0.951 72 V CB 0.164 31.983 31.823 -0.006 0.000 1.102 72 V HN 0.706 nan 8.190 nan 0.000 0.489 73 S N 3.906 119.620 115.700 0.025 0.000 2.449 73 S HA 0.709 5.179 4.470 0.000 0.000 0.310 73 S C -0.589 174.046 174.600 0.059 0.000 1.096 73 S CA -0.956 57.262 58.200 0.030 0.000 1.095 73 S CB 1.621 64.839 63.200 0.029 0.000 1.007 73 S HN 0.762 nan 8.310 nan 0.000 0.474 74 K N 1.783 122.219 120.400 0.059 0.000 2.164 74 K HA 0.617 4.938 4.320 0.000 0.000 0.258 74 K C -1.568 175.135 176.600 0.172 0.000 0.951 74 K CA -0.612 55.749 56.287 0.122 0.000 0.844 74 K CB 1.544 34.135 32.500 0.152 0.000 1.099 74 K HN 0.663 nan 8.250 nan 0.000 0.435 75 F N 2.129 122.134 119.950 0.093 0.000 2.617 75 F HA 0.340 4.867 4.527 0.000 0.000 0.325 75 F C -1.259 174.635 175.800 0.157 0.000 1.179 75 F CA -0.658 57.403 58.000 0.103 0.000 0.965 75 F CB 1.292 40.318 39.000 0.043 0.000 1.232 75 F HN 0.250 nan 8.300 nan 0.000 0.461 76 K N 5.115 125.217 120.400 -0.497 0.000 2.235 76 K HA 0.750 5.070 4.320 0.000 0.000 0.266 76 K C -0.217 175.957 176.600 -0.711 0.000 0.980 76 K CA -0.769 55.310 56.287 -0.346 0.000 0.849 76 K CB 1.697 34.103 32.500 -0.158 0.000 1.098 76 K HN 0.720 nan 8.250 nan 0.000 0.445 77 A N 2.656 125.318 122.820 -0.263 0.000 2.346 77 A HA 0.130 4.450 4.320 0.000 0.000 0.252 77 A C -0.231 177.324 177.584 -0.047 0.000 1.089 77 A CA -0.154 51.874 52.037 -0.016 0.000 0.797 77 A CB -0.059 19.074 19.000 0.223 0.000 1.047 77 A HN 0.890 nan 8.150 nan 0.000 0.494 78 K N -1.189 119.231 120.400 0.033 0.000 3.415 78 K HA -0.140 4.180 4.320 0.000 0.000 0.271 78 K C 0.051 176.638 176.600 -0.022 0.000 0.876 78 K CA 0.795 57.092 56.287 0.017 0.000 0.670 78 K CB -1.303 31.211 32.500 0.025 0.000 1.510 78 K HN 0.822 nan 8.250 nan 0.000 0.455 79 V N -0.588 119.295 119.914 -0.051 0.000 3.968 79 V HA -0.059 4.061 4.120 0.000 0.000 0.298 79 V C -0.245 175.831 176.094 -0.030 0.000 1.699 79 V CA 0.310 62.582 62.300 -0.047 0.000 1.282 79 V CB 0.366 32.145 31.823 -0.072 0.000 0.994 79 V HN 0.528 nan 8.190 nan 0.000 0.402 80 Q N -0.751 119.018 119.800 -0.052 0.000 2.460 80 Q HA -0.263 4.077 4.340 0.000 0.000 0.248 80 Q C -0.135 175.847 176.000 -0.030 0.000 0.847 80 Q CA 1.461 57.247 55.803 -0.028 0.000 1.214 80 Q CB -2.358 26.382 28.738 0.004 0.000 1.523 80 Q HN 0.831 nan 8.270 nan 0.000 0.602 81 Y N 1.155 121.313 120.300 -0.237 0.000 2.600 81 Y HA 0.394 4.944 4.550 0.000 0.000 0.351 81 Y C 0.235 175.996 175.900 -0.230 0.000 1.042 81 Y CA -0.431 57.544 58.100 -0.207 0.000 1.333 81 Y CB 0.310 38.647 38.460 -0.205 0.000 1.172 81 Y HN -0.069 nan 8.280 nan 0.000 0.517 82 R N 4.277 124.524 120.500 -0.421 0.000 2.670 82 R HA 0.640 4.980 4.340 0.000 0.000 0.289 82 R C -1.168 174.878 176.300 -0.424 0.000 0.965 82 R CA -0.919 55.010 56.100 -0.286 0.000 0.899 82 R CB 1.435 31.716 30.300 -0.031 0.000 1.173 82 R HN 0.490 nan 8.270 nan 0.000 0.456 83 R N 1.421 121.735 120.500 -0.310 0.000 2.584 83 R HA 0.376 4.716 4.340 0.000 0.000 0.276 83 R C -1.244 174.998 176.300 -0.097 0.000 1.046 83 R CA -0.831 55.122 56.100 -0.245 0.000 0.906 83 R CB 2.312 32.422 30.300 -0.317 0.000 1.215 83 R HN 0.533 nan 8.270 nan 0.000 0.449 84 K N 2.477 122.840 120.400 -0.062 0.000 2.502 84 K HA 0.382 4.702 4.320 0.000 0.000 0.254 84 K C -1.115 175.479 176.600 -0.011 0.000 0.947 84 K CA -0.647 55.626 56.287 -0.023 0.000 0.834 84 K CB 1.307 33.798 32.500 -0.015 0.000 1.112 84 K HN 0.231 nan 8.250 nan 0.000 0.427 85 K N 1.615 122.018 120.400 0.005 0.000 2.324 85 K HA 0.529 4.849 4.320 0.000 0.000 0.253 85 K C -0.932 175.692 176.600 0.041 0.000 0.932 85 K CA -0.556 55.744 56.287 0.022 0.000 0.799 85 K CB 2.028 34.544 32.500 0.027 0.000 1.154 85 K HN 0.653 nan 8.250 nan 0.000 0.425 86 G N 2.088 110.917 108.800 0.048 0.000 2.372 86 G HA2 0.454 4.414 3.960 0.000 0.000 0.323 86 G HA3 0.454 4.414 3.960 0.000 0.000 0.323 86 G C -1.449 173.510 174.900 0.099 0.000 1.152 86 G CA -0.139 44.993 45.100 0.053 0.000 0.906 86 G HN 0.644 nan 8.290 nan 0.000 0.460 87 H N 0.894 119.957 119.070 -0.011 0.000 2.768 87 H HA 0.734 5.290 4.556 0.000 0.000 0.371 87 H C -0.454 174.861 175.328 -0.021 0.000 1.151 87 H CA -0.827 55.213 56.048 -0.014 0.000 1.165 87 H CB 1.649 31.407 29.762 -0.007 0.000 1.722 87 H HN 0.464 nan 8.280 nan 0.000 0.543 88 R N 3.420 123.584 120.500 -0.560 0.000 2.659 88 R HA 0.145 4.485 4.340 0.000 0.000 0.290 88 R C -1.097 174.944 176.300 -0.432 0.000 1.253 88 R CA -0.904 54.998 56.100 -0.331 0.000 1.010 88 R CB 1.776 31.948 30.300 -0.214 0.000 1.236 88 R HN 0.553 nan 8.270 nan 0.000 0.413 89 Q N 3.833 123.492 119.800 -0.235 0.000 2.352 89 Q HA 0.197 4.537 4.340 0.000 0.000 0.260 89 Q C -2.092 173.811 176.000 -0.162 0.000 0.976 89 Q CA -1.340 54.386 55.803 -0.128 0.000 0.881 89 Q CB 1.227 29.993 28.738 0.046 0.000 1.235 89 Q HN 0.315 nan 8.270 nan 0.000 0.419 90 P HA 0.132 nan 4.420 nan 0.000 0.293 90 P C -1.159 176.116 177.300 -0.042 0.000 1.313 90 P CA -0.235 62.770 63.100 -0.158 0.000 0.787 90 P CB 0.348 31.976 31.700 -0.119 0.000 0.910 91 Y N 0.916 121.204 120.300 -0.020 0.000 2.612 91 Y HA 0.833 5.383 4.550 0.000 0.000 0.334 91 Y C 0.065 175.971 175.900 0.011 0.000 1.227 91 Y CA -1.779 56.314 58.100 -0.012 0.000 1.356 91 Y CB -0.627 37.829 38.460 -0.006 0.000 1.534 91 Y HN 0.364 nan 8.280 nan 0.000 0.576 92 T N -1.534 113.206 114.554 0.309 0.000 3.313 92 T HA 0.281 4.631 4.350 0.000 0.000 0.333 92 T C -1.060 173.660 174.700 0.034 0.000 0.904 92 T CA -0.806 61.447 62.100 0.255 0.000 1.079 92 T CB 0.254 69.224 68.868 0.169 0.000 1.017 92 T HN 0.631 nan 8.240 nan 0.000 0.471 93 E N 2.441 122.599 120.200 -0.071 0.000 2.414 93 E HA 0.369 4.719 4.350 0.000 0.000 0.263 93 E C -0.369 176.181 176.600 -0.083 0.000 1.000 93 E CA 0.022 56.316 56.400 -0.176 0.000 0.914 93 E CB 0.760 30.343 29.700 -0.195 0.000 0.948 93 E HN 0.542 nan 8.360 nan 0.000 0.444 94 L N 2.915 124.078 121.223 -0.100 0.000 2.303 94 L HA 0.578 4.918 4.340 0.000 0.000 0.256 94 L C -0.759 176.069 176.870 -0.071 0.000 1.034 94 L CA -0.973 53.828 54.840 -0.066 0.000 0.832 94 L CB 1.607 43.634 42.059 -0.054 0.000 1.403 94 L HN 0.382 nan 8.230 nan 0.000 0.419 95 L N 2.454 123.646 121.223 -0.051 0.000 2.457 95 L HA 0.437 4.777 4.340 0.000 0.000 0.266 95 L C -0.801 176.047 176.870 -0.037 0.000 0.979 95 L CA -0.711 54.101 54.840 -0.047 0.000 0.857 95 L CB 1.268 43.303 42.059 -0.040 0.000 1.213 95 L HN 0.402 nan 8.230 nan 0.000 0.418 96 I N 4.893 125.440 120.570 -0.040 0.000 2.668 96 I HA -0.004 4.166 4.170 0.000 0.000 0.285 96 I C 1.021 177.124 176.117 -0.023 0.000 1.168 96 I CA 0.441 61.723 61.300 -0.030 0.000 1.424 96 I CB 0.808 38.787 38.000 -0.035 0.000 1.377 96 I HN 0.698 nan 8.210 nan 0.000 0.560 97 K N 5.628 126.018 120.400 -0.016 0.000 2.183 97 K HA 0.147 4.467 4.320 0.000 0.000 0.218 97 K C 0.276 176.871 176.600 -0.008 0.000 1.025 97 K CA 0.710 56.990 56.287 -0.012 0.000 0.944 97 K CB 0.127 32.621 32.500 -0.009 0.000 0.936 97 K HN 0.754 nan 8.250 nan 0.000 0.460 98 E N 1.448 121.645 120.200 -0.005 0.000 2.317 98 E HA 0.373 4.723 4.350 0.000 0.000 0.270 98 E C -0.404 176.197 176.600 0.001 0.000 0.885 98 E CA -0.792 55.608 56.400 -0.001 0.000 0.760 98 E CB 1.729 31.430 29.700 0.002 0.000 1.227 98 E HN 0.034 nan 8.360 nan 0.000 0.434 99 I N 0.536 121.109 120.570 0.005 0.000 2.306 99 I HA 0.396 4.566 4.170 0.000 0.000 0.288 99 I C -0.448 175.678 176.117 0.014 0.000 1.036 99 I CA -0.874 60.431 61.300 0.009 0.000 1.221 99 I CB 0.057 38.065 38.000 0.014 0.000 1.385 99 I HN 0.669 nan 8.210 nan 0.000 0.472 100 R N 4.530 125.037 120.500 0.012 0.000 2.412 100 R HA 0.822 5.162 4.340 0.000 0.000 0.304 100 R C -0.523 175.786 176.300 0.015 0.000 1.066 100 R CA -0.549 55.559 56.100 0.013 0.000 0.923 100 R CB 1.450 31.756 30.300 0.010 0.000 1.156 100 R HN 0.760 nan 8.270 nan 0.000 0.513 101 G N 0.000 108.811 108.800 0.018 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.111 45.100 0.019 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925