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 1j27_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAYLGLYTA RLETPARSLK EKRALIKPAL ERLKARFPVS AARLYGLDAW DATA SEQUENCE GYEVVGFTLL GNDPAWVEET MRAAARFLAE AGGFQVALEE FRLEAFEL 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 K N 1.708 122.071 120.400 -0.061 0.000 2.267 2 K HA 0.922 5.242 4.320 0.000 0.000 0.246 2 K C -0.788 175.621 176.600 -0.319 0.000 0.954 2 K CA -0.815 55.330 56.287 -0.236 0.000 0.824 2 K CB 2.666 34.888 32.500 -0.463 0.000 1.167 2 K HN 0.792 nan 8.250 nan 0.000 0.431 3 A N 2.278 124.957 122.820 -0.235 0.000 2.290 3 A HA 0.498 4.819 4.320 0.000 0.000 0.310 3 A C -1.360 176.111 177.584 -0.189 0.000 1.202 3 A CA -0.416 51.564 52.037 -0.095 0.000 0.837 3 A CB 0.062 19.074 19.000 0.021 0.000 1.139 3 A HN 0.622 nan 8.150 nan 0.000 0.509 4 Y N 1.687 122.112 120.300 0.208 0.000 2.341 4 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 4 Y C -0.010 176.038 175.900 0.246 0.000 1.014 4 Y CA -0.449 57.785 58.100 0.223 0.000 1.111 4 Y CB 1.677 40.245 38.460 0.179 0.000 1.194 4 Y HN 0.481 nan 8.280 nan 0.000 0.462 5 L N 3.179 124.642 121.223 0.400 0.000 2.341 5 L HA 0.693 5.033 4.340 0.000 0.000 0.278 5 L C 0.402 177.435 176.870 0.272 0.000 1.005 5 L CA -0.882 54.149 54.840 0.317 0.000 0.818 5 L CB 1.843 44.092 42.059 0.317 0.000 1.259 5 L HN 0.814 nan 8.230 nan 0.000 0.418 6 G N 2.820 111.760 108.800 0.234 0.000 2.348 6 G HA2 0.580 4.540 3.960 0.000 0.000 0.312 6 G HA3 0.580 4.540 3.960 0.000 0.000 0.312 6 G C -1.438 173.549 174.900 0.146 0.000 1.126 6 G CA -0.326 44.889 45.100 0.192 0.000 0.865 6 G HN 0.368 nan 8.290 nan 0.000 0.474 7 L N 2.475 123.751 121.223 0.087 0.000 2.404 7 L HA 0.632 4.972 4.340 0.000 0.000 0.272 7 L C -1.602 175.193 176.870 -0.126 0.000 0.980 7 L CA -1.312 53.521 54.840 -0.012 0.000 0.836 7 L CB 1.555 43.623 42.059 0.016 0.000 1.238 7 L HN 0.541 nan 8.230 nan 0.000 0.408 8 Y N 4.079 124.041 120.300 -0.564 0.000 2.352 8 Y HA 0.776 5.327 4.550 0.000 0.000 0.339 8 Y C -0.375 175.159 175.900 -0.610 0.000 0.992 8 Y CA -0.149 57.473 58.100 -0.796 0.000 1.100 8 Y CB 1.600 39.151 38.460 -1.516 0.000 1.192 8 Y HN 0.788 nan 8.280 nan 0.000 0.458 9 T N 2.603 116.484 114.554 -1.121 0.000 2.906 9 T HA 0.955 5.305 4.350 0.000 0.000 0.295 9 T C -0.999 173.098 174.700 -1.005 0.000 1.061 9 T CA -0.636 60.985 62.100 -0.799 0.000 1.000 9 T CB 1.658 70.290 68.868 -0.392 0.000 1.103 9 T HN 1.056 nan 8.240 nan 0.000 0.486 10 A N 1.628 124.100 122.820 -0.581 0.000 2.594 10 A HA 0.811 5.131 4.320 0.000 0.000 0.295 10 A C -0.793 176.694 177.584 -0.161 0.000 1.071 10 A CA -1.115 50.685 52.037 -0.396 0.000 0.685 10 A CB 1.671 20.514 19.000 -0.262 0.000 1.285 10 A HN 1.018 nan 8.150 nan 0.000 0.405 11 R N 2.034 122.480 120.500 -0.090 0.000 2.207 11 R HA 0.607 4.947 4.340 0.000 0.000 0.334 11 R C -1.353 174.963 176.300 0.026 0.000 1.013 11 R CA -0.384 55.707 56.100 -0.015 0.000 0.858 11 R CB 0.252 30.550 30.300 -0.002 0.000 1.094 11 R HN 0.684 nan 8.270 nan 0.000 0.457 12 L N 3.636 124.870 121.223 0.018 0.000 2.325 12 L HA 0.432 4.772 4.340 0.000 0.000 0.279 12 L C 0.005 176.937 176.870 0.103 0.000 1.054 12 L CA -0.589 54.273 54.840 0.036 0.000 0.804 12 L CB 1.681 43.621 42.059 -0.200 0.000 1.200 12 L HN 0.587 nan 8.230 nan 0.000 0.436 13 E N 1.381 121.681 120.200 0.167 0.000 2.176 13 E HA 0.411 4.761 4.350 0.000 0.000 0.267 13 E C -1.006 175.712 176.600 0.198 0.000 0.893 13 E CA -0.564 55.942 56.400 0.176 0.000 0.761 13 E CB 2.209 32.001 29.700 0.153 0.000 1.133 13 E HN 0.605 nan 8.360 nan 0.000 0.409 14 T N -0.365 114.291 114.554 0.170 0.000 2.824 14 T HA 0.341 4.691 4.350 0.000 0.000 0.282 14 T C -2.066 172.718 174.700 0.140 0.000 0.993 14 T CA -2.027 60.175 62.100 0.170 0.000 0.967 14 T CB 1.730 70.680 68.868 0.137 0.000 0.960 14 T HN 0.192 nan 8.240 nan 0.000 0.441 15 P HA 0.182 nan 4.420 nan 0.000 0.252 15 P C 0.499 177.839 177.300 0.066 0.000 1.265 15 P CA -0.126 63.026 63.100 0.086 0.000 0.775 15 P CB -0.493 31.243 31.700 0.061 0.000 1.128 16 A N 1.004 123.873 122.820 0.081 0.000 2.366 16 A HA 0.301 4.621 4.320 0.000 0.000 0.249 16 A C 1.154 178.729 177.584 -0.015 0.000 1.084 16 A CA -0.097 51.961 52.037 0.035 0.000 0.794 16 A CB 0.380 19.417 19.000 0.062 0.000 1.034 16 A HN -0.020 nan 8.150 nan 0.000 0.491 17 R N -0.180 120.190 120.500 -0.217 0.000 2.572 17 R HA 0.194 4.534 4.340 0.000 0.000 0.370 17 R C -0.369 175.268 176.300 -1.104 0.000 1.005 17 R CA 0.731 56.469 56.100 -0.604 0.000 1.146 17 R CB -0.109 29.933 30.300 -0.431 0.000 1.390 17 R HN 0.879 nan 8.270 nan 0.000 0.553 18 S N -1.643 113.660 115.700 -0.661 0.000 2.570 18 S HA 0.384 4.854 4.470 0.000 0.000 0.270 18 S C 0.775 175.381 174.600 0.010 0.000 1.149 18 S CA -0.835 57.095 58.200 -0.450 0.000 0.837 18 S CB 1.348 64.411 63.200 -0.230 0.000 1.124 18 S HN -0.012 nan 8.310 nan 0.000 0.465 19 L N 1.003 122.351 121.223 0.207 0.000 2.141 19 L HA 0.005 4.345 4.340 0.000 0.000 0.209 19 L C 2.534 179.453 176.870 0.082 0.000 1.094 19 L CA 1.124 56.082 54.840 0.197 0.000 0.763 19 L CB -0.488 41.668 42.059 0.162 0.000 0.908 19 L HN 0.754 nan 8.230 nan 0.000 0.437 20 K N -0.055 120.370 120.400 0.042 0.000 2.103 20 K HA -0.200 4.120 4.320 0.000 0.000 0.204 20 K C 2.049 178.658 176.600 0.014 0.000 1.052 20 K CA 1.159 57.458 56.287 0.021 0.000 0.945 20 K CB -0.001 32.503 32.500 0.008 0.000 0.722 20 K HN 0.279 nan 8.250 nan 0.000 0.443 21 E N 1.448 121.646 120.200 -0.003 0.000 2.072 21 E HA -0.221 4.129 4.350 0.000 0.000 0.191 21 E C 2.034 178.650 176.600 0.027 0.000 0.985 21 E CA 1.174 57.572 56.400 -0.003 0.000 0.801 21 E CB 0.158 29.835 29.700 -0.039 0.000 0.750 21 E HN 0.105 nan 8.360 nan 0.000 0.452 22 K N 0.814 121.240 120.400 0.044 0.000 2.057 22 K HA -0.217 4.103 4.320 0.000 0.000 0.207 22 K C 2.400 179.025 176.600 0.041 0.000 1.049 22 K CA 1.431 57.753 56.287 0.058 0.000 0.931 22 K CB -0.168 32.380 32.500 0.080 0.000 0.714 22 K HN 0.001 nan 8.250 nan 0.000 0.440 23 R N 0.194 120.713 120.500 0.032 0.000 2.096 23 R HA -0.121 4.219 4.340 0.000 0.000 0.235 23 R C 2.065 178.387 176.300 0.036 0.000 1.127 23 R CA 1.416 57.529 56.100 0.023 0.000 0.968 23 R CB -0.301 30.011 30.300 0.019 0.000 0.861 23 R HN 0.267 nan 8.270 nan 0.000 0.440 24 A N 0.742 123.586 122.820 0.040 0.000 2.019 24 A HA -0.088 4.232 4.320 0.000 0.000 0.219 24 A C 2.094 179.722 177.584 0.075 0.000 1.164 24 A CA 1.041 53.106 52.037 0.047 0.000 0.644 24 A CB -0.316 18.703 19.000 0.033 0.000 0.805 24 A HN 0.356 nan 8.150 nan 0.000 0.449 25 L N -1.087 120.194 121.223 0.097 0.000 2.095 25 L HA -0.021 4.319 4.340 0.000 0.000 0.204 25 L C 2.338 179.355 176.870 0.245 0.000 1.080 25 L CA 0.908 55.854 54.840 0.176 0.000 0.759 25 L CB -0.313 41.875 42.059 0.214 0.000 0.914 25 L HN 0.358 nan 8.230 nan 0.000 0.439 26 I N -0.602 120.034 120.570 0.110 0.000 2.429 26 I HA -0.178 3.992 4.170 0.000 0.000 0.247 26 I C 2.565 178.716 176.117 0.056 0.000 1.099 26 I CA 0.673 61.979 61.300 0.011 0.000 1.422 26 I CB -0.157 37.764 38.000 -0.133 0.000 1.112 26 I HN 0.143 nan 8.210 nan 0.000 0.430 27 K N 1.511 121.939 120.400 0.047 0.000 2.032 27 K HA -0.164 4.156 4.320 0.000 0.000 0.209 27 K C -0.625 176.024 176.600 0.082 0.000 1.048 27 K CA 1.799 58.116 56.287 0.051 0.000 0.927 27 K CB -0.816 31.705 32.500 0.035 0.000 0.712 27 K HN 0.132 nan 8.250 nan 0.000 0.441 28 P HA -0.114 nan 4.420 nan 0.000 0.218 28 P C 0.726 178.109 177.300 0.139 0.000 1.149 28 P CA 1.634 64.794 63.100 0.099 0.000 0.817 28 P CB 0.022 31.773 31.700 0.085 0.000 0.785 29 A N -0.575 122.359 122.820 0.190 0.000 1.898 29 A HA -0.126 4.194 4.320 0.000 0.000 0.216 29 A C 2.152 179.887 177.584 0.250 0.000 1.181 29 A CA 1.260 53.447 52.037 0.249 0.000 0.620 29 A CB -1.572 17.696 19.000 0.446 0.000 0.819 29 A HN 0.107 nan 8.150 nan 0.000 0.442 30 L N -0.591 120.743 121.223 0.186 0.000 2.141 30 L HA -0.140 4.200 4.340 0.000 0.000 0.209 30 L C 2.545 179.494 176.870 0.130 0.000 1.094 30 L CA 1.007 55.938 54.840 0.151 0.000 0.763 30 L CB -0.518 41.598 42.059 0.095 0.000 0.908 30 L HN 0.341 nan 8.230 nan 0.000 0.437 31 E N 0.394 120.664 120.200 0.116 0.000 2.106 31 E HA -0.157 4.193 4.350 0.000 0.000 0.192 31 E C 2.301 178.969 176.600 0.112 0.000 0.984 31 E CA 0.952 57.407 56.400 0.092 0.000 0.806 31 E CB -0.081 29.663 29.700 0.074 0.000 0.750 31 E HN 0.458 nan 8.360 nan 0.000 0.458 32 R N 0.375 120.979 120.500 0.174 0.000 2.081 32 R HA -0.109 4.231 4.340 0.000 0.000 0.235 32 R C 2.498 178.946 176.300 0.246 0.000 1.131 32 R CA 0.852 57.095 56.100 0.239 0.000 0.960 32 R CB -0.417 30.093 30.300 0.350 0.000 0.856 32 R HN 0.081 nan 8.270 nan 0.000 0.436 33 L N 1.625 123.035 121.223 0.311 0.000 2.017 33 L HA -0.185 4.155 4.340 0.000 0.000 0.208 33 L C 1.725 178.612 176.870 0.028 0.000 1.073 33 L CA 1.891 56.837 54.840 0.176 0.000 0.745 33 L CB -0.187 41.973 42.059 0.168 0.000 0.894 33 L HN -0.054 nan 8.230 nan 0.000 0.432 34 K N -0.516 119.903 120.400 0.032 0.000 2.097 34 K HA -0.061 4.259 4.320 0.000 0.000 0.206 34 K C 2.057 178.646 176.600 -0.019 0.000 1.049 34 K CA 1.218 57.509 56.287 0.006 0.000 0.933 34 K CB -0.353 32.162 32.500 0.026 0.000 0.717 34 K HN 0.506 nan 8.250 nan 0.000 0.442 35 A N 1.000 123.807 122.820 -0.023 0.000 2.014 35 A HA -0.067 4.253 4.320 0.000 0.000 0.218 35 A C 1.889 179.383 177.584 -0.150 0.000 1.163 35 A CA 1.028 53.032 52.037 -0.055 0.000 0.652 35 A CB -0.036 18.950 19.000 -0.023 0.000 0.808 35 A HN 0.073 nan 8.150 nan 0.000 0.449 36 R N -2.049 118.293 120.500 -0.263 0.000 2.237 36 R HA 0.291 4.631 4.340 0.000 0.000 0.195 36 R C -0.821 174.957 176.300 -0.871 0.000 0.956 36 R CA 0.337 56.079 56.100 -0.596 0.000 1.029 36 R CB 0.020 29.759 30.300 -0.935 0.000 0.972 36 R HN 0.495 nan 8.270 nan 0.000 0.493 37 F N 0.627 120.400 119.950 -0.294 0.000 2.588 37 F HA 0.355 4.882 4.527 0.000 0.000 0.314 37 F C -1.870 173.835 175.800 -0.159 0.000 1.069 37 F CA -2.583 55.264 58.000 -0.255 0.000 0.931 37 F CB 2.044 40.806 39.000 -0.397 0.000 1.260 37 F HN -0.211 nan 8.300 nan 0.000 0.465 38 P HA 0.115 nan 4.420 nan 0.000 0.226 38 P C -0.818 176.546 177.300 0.108 0.000 1.783 38 P CA 0.211 63.385 63.100 0.122 0.000 0.980 38 P CB -0.062 31.780 31.700 0.238 0.000 1.967 39 V N -2.029 117.909 119.914 0.041 0.000 2.960 39 V HA 0.718 4.838 4.120 0.000 0.000 0.315 39 V C -0.200 175.937 176.094 0.070 0.000 1.087 39 V CA -1.214 61.113 62.300 0.044 0.000 0.982 39 V CB 1.930 33.656 31.823 -0.163 0.000 1.039 39 V HN 0.135 nan 8.190 nan 0.000 0.437 40 S N 1.959 117.735 115.700 0.127 0.000 2.429 40 S HA 0.819 5.289 4.470 0.000 0.000 0.302 40 S C -0.108 174.588 174.600 0.160 0.000 1.115 40 S CA 0.172 58.439 58.200 0.112 0.000 1.095 40 S CB 0.283 63.543 63.200 0.100 0.000 0.987 40 S HN 1.818 nan 8.310 nan 0.000 0.474 41 A N 3.714 126.610 122.820 0.127 0.000 2.337 41 A HA 0.979 5.299 4.320 0.000 0.000 0.331 41 A C -0.229 177.412 177.584 0.096 0.000 1.137 41 A CA -0.522 51.612 52.037 0.162 0.000 0.807 41 A CB 1.409 20.493 19.000 0.141 0.000 1.250 41 A HN 1.458 nan 8.150 nan 0.000 0.468 42 A N 1.288 124.158 122.820 0.082 0.000 2.549 42 A HA 0.717 5.037 4.320 0.000 0.000 0.297 42 A C -0.664 176.909 177.584 -0.019 0.000 1.061 42 A CA -0.733 51.313 52.037 0.015 0.000 0.690 42 A CB 1.135 20.129 19.000 -0.009 0.000 1.287 42 A HN 0.788 nan 8.150 nan 0.000 0.402 43 R N 1.797 122.262 120.500 -0.057 0.000 2.202 43 R HA 0.486 4.826 4.340 0.000 0.000 0.334 43 R C 0.048 176.245 176.300 -0.171 0.000 1.036 43 R CA -0.296 55.748 56.100 -0.093 0.000 0.878 43 R CB 0.732 30.981 30.300 -0.084 0.000 1.067 43 R HN 0.725 nan 8.270 nan 0.000 0.457 44 L N 2.299 123.394 121.223 -0.213 0.000 2.356 44 L HA 0.261 4.601 4.340 0.000 0.000 0.193 44 L C -0.057 176.310 176.870 -0.839 0.000 1.087 44 L CA 0.576 55.129 54.840 -0.479 0.000 0.817 44 L CB 0.161 42.049 42.059 -0.284 0.000 1.035 44 L HN 0.487 nan 8.230 nan 0.000 0.482 45 Y N -1.578 118.703 120.300 -0.031 0.000 2.644 45 Y HA 0.548 5.098 4.550 -0.001 0.000 0.338 45 Y C 0.799 176.687 175.900 -0.019 0.000 1.119 45 Y CA -0.487 57.600 58.100 -0.021 0.000 1.060 45 Y CB 1.805 40.258 38.460 -0.011 0.000 1.294 45 Y HN 0.076 nan 8.280 nan 0.000 0.472 46 G N 0.551 109.453 108.800 0.170 0.000 2.147 46 G HA2 -0.250 3.711 3.960 0.000 0.000 0.244 46 G HA3 -0.250 3.711 3.960 0.000 0.000 0.244 46 G C 0.331 175.157 174.900 -0.124 0.000 1.005 46 G CA 0.442 45.563 45.100 0.034 0.000 0.713 46 G HN 0.571 nan 8.290 nan 0.000 0.515 47 L N 0.517 121.696 121.223 -0.073 0.000 2.552 47 L HA 0.118 4.458 4.340 0.000 0.000 0.227 47 L C 2.176 178.978 176.870 -0.113 0.000 1.146 47 L CA 1.143 55.924 54.840 -0.099 0.000 0.858 47 L CB -0.219 41.792 42.059 -0.081 0.000 0.969 47 L HN 0.429 nan 8.230 nan 0.000 0.451 48 D N -0.051 120.268 120.400 -0.135 0.000 2.339 48 D HA 0.076 4.717 4.640 0.000 0.000 0.217 48 D C 0.729 176.826 176.300 -0.338 0.000 1.050 48 D CA 0.098 53.997 54.000 -0.169 0.000 0.856 48 D CB 0.279 41.004 40.800 -0.124 0.000 0.922 48 D HN 0.152 nan 8.370 nan 0.000 0.518 49 A N -0.123 122.441 122.820 -0.427 0.000 2.311 49 A HA 0.484 4.804 4.320 0.000 0.000 0.334 49 A C 0.259 177.550 177.584 -0.489 0.000 1.139 49 A CA -0.844 50.785 52.037 -0.680 0.000 0.830 49 A CB 0.866 19.188 19.000 -1.130 0.000 1.234 49 A HN 0.110 nan 8.150 nan 0.000 0.483 50 W N 0.786 121.949 121.300 -0.228 0.000 2.588 50 W HA 0.147 4.808 4.660 0.001 0.000 0.277 50 W C 1.661 178.099 176.519 -0.137 0.000 1.221 50 W CA 0.923 58.183 57.345 -0.142 0.000 1.355 50 W CB -0.741 28.682 29.460 -0.062 0.000 1.083 50 W HN 0.815 nan 8.180 nan 0.000 0.581 51 G N -1.075 107.765 108.800 0.066 0.000 3.088 51 G HA2 0.177 4.137 3.960 0.000 0.000 0.217 51 G HA3 0.177 4.137 3.960 0.000 0.000 0.217 51 G C -0.459 174.533 174.900 0.153 0.000 1.159 51 G CA 0.227 45.413 45.100 0.145 0.000 0.760 51 G HN 0.206 nan 8.290 nan 0.000 0.550 52 Y N -2.549 117.777 120.300 0.043 0.000 2.609 52 Y HA 0.806 5.356 4.550 -0.000 0.000 0.336 52 Y C -1.001 174.893 175.900 -0.010 0.000 1.129 52 Y CA -1.973 56.135 58.100 0.014 0.000 1.040 52 Y CB 1.204 39.667 38.460 0.005 0.000 1.310 52 Y HN -0.005 nan 8.280 nan 0.000 0.460 53 E N 0.878 121.124 120.200 0.078 0.000 2.380 53 E HA 0.616 4.966 4.350 0.000 0.000 0.281 53 E C -2.279 174.347 176.600 0.044 0.000 0.999 53 E CA -0.897 55.505 56.400 0.004 0.000 0.800 53 E CB 2.831 32.474 29.700 -0.094 0.000 1.228 53 E HN 0.660 nan 8.360 nan 0.000 0.436 54 V N 3.795 123.742 119.914 0.056 0.000 2.370 54 V HA 0.475 4.595 4.120 0.000 0.000 0.283 54 V C 0.140 176.223 176.094 -0.018 0.000 1.023 54 V CA -0.433 61.887 62.300 0.034 0.000 0.857 54 V CB 0.986 32.878 31.823 0.115 0.000 0.985 54 V HN 0.506 nan 8.190 nan 0.000 0.443 55 V N 2.622 122.502 119.914 -0.056 0.000 3.158 55 V HA 1.159 5.279 4.120 0.000 0.000 0.315 55 V C 0.108 176.169 176.094 -0.054 0.000 1.148 55 V CA -0.219 62.052 62.300 -0.048 0.000 1.042 55 V CB 1.854 33.655 31.823 -0.037 0.000 1.101 55 V HN 1.034 nan 8.190 nan 0.000 0.448 56 G N -0.015 108.793 108.800 0.012 0.000 2.550 56 G HA2 0.792 4.752 3.960 0.000 0.000 0.293 56 G HA3 0.792 4.752 3.960 0.000 0.000 0.293 56 G C -1.664 173.342 174.900 0.176 0.000 1.402 56 G CA -0.132 44.966 45.100 -0.004 0.000 0.784 56 G HN 1.912 nan 8.290 nan 0.000 0.482 57 F N -1.674 118.359 119.950 0.139 0.000 2.668 57 F HA 0.900 5.427 4.527 0.000 0.000 0.309 57 F C -0.656 175.202 175.800 0.097 0.000 1.117 57 F CA -1.108 56.951 58.000 0.098 0.000 0.951 57 F CB 1.808 40.855 39.000 0.078 0.000 1.323 57 F HN 0.724 nan 8.300 nan 0.000 0.451 58 T N 2.340 117.136 114.554 0.404 0.000 2.883 58 T HA 0.852 5.202 4.350 0.000 0.000 0.296 58 T C -1.592 173.299 174.700 0.317 0.000 1.117 58 T CA -0.598 61.675 62.100 0.288 0.000 1.006 58 T CB 1.515 70.477 68.868 0.156 0.000 1.191 58 T HN 1.247 nan 8.240 nan 0.000 0.508 59 L N 1.651 123.035 121.223 0.268 0.000 2.540 59 L HA 0.839 5.179 4.340 0.000 0.000 0.256 59 L C -2.071 174.949 176.870 0.250 0.000 1.001 59 L CA -1.199 53.787 54.840 0.243 0.000 0.843 59 L CB 2.124 44.319 42.059 0.227 0.000 1.436 59 L HN 0.691 nan 8.230 nan 0.000 0.410 60 L N 0.921 122.306 121.223 0.271 0.000 2.362 60 L HA 1.020 5.360 4.340 0.000 0.000 0.271 60 L C -0.505 176.585 176.870 0.366 0.000 1.002 60 L CA -0.015 54.988 54.840 0.271 0.000 0.818 60 L CB 1.945 44.102 42.059 0.164 0.000 1.298 60 L HN 1.028 nan 8.230 nan 0.000 0.420 61 G N 1.659 110.683 108.800 0.373 0.000 2.608 61 G HA2 0.127 4.087 3.960 0.000 0.000 0.291 61 G HA3 0.127 4.087 3.960 0.000 0.000 0.291 61 G C -0.666 174.430 174.900 0.327 0.000 1.425 61 G CA -0.343 44.954 45.100 0.329 0.000 0.787 61 G HN 0.789 nan 8.290 nan 0.000 0.484 62 N N -1.052 117.775 118.700 0.213 0.000 2.230 62 N HA 0.111 4.851 4.740 0.000 0.000 0.202 62 N C -0.837 174.861 175.510 0.313 0.000 1.119 62 N CA -0.196 53.020 53.050 0.277 0.000 0.851 62 N CB 0.910 39.464 38.487 0.113 0.000 0.990 62 N HN 0.305 nan 8.380 nan 0.000 0.497 63 D N 1.317 121.850 120.400 0.221 0.000 2.473 63 D HA 0.202 4.842 4.640 0.000 0.000 0.253 63 D C -1.823 174.444 176.300 -0.055 0.000 1.233 63 D CA -2.243 51.780 54.000 0.037 0.000 0.908 63 D CB 2.228 43.085 40.800 0.096 0.000 1.170 63 D HN -0.101 nan 8.370 nan 0.000 0.558 64 P HA -0.118 nan 4.420 nan 0.000 0.218 64 P C 1.070 178.301 177.300 -0.116 0.000 1.149 64 P CA 0.805 63.645 63.100 -0.434 0.000 0.817 64 P CB 0.366 31.599 31.700 -0.777 0.000 0.785 65 A N -0.864 121.914 122.820 -0.069 0.000 1.929 65 A HA -0.132 4.188 4.320 0.000 0.000 0.216 65 A C 2.217 179.835 177.584 0.056 0.000 1.176 65 A CA 1.156 53.188 52.037 -0.009 0.000 0.628 65 A CB -1.894 17.108 19.000 0.004 0.000 0.816 65 A HN 0.269 nan 8.150 nan 0.000 0.444 66 W N 0.629 121.909 121.300 -0.034 0.000 2.379 66 W HA -0.137 4.523 4.660 -0.000 0.000 0.307 66 W C 1.886 178.426 176.519 0.036 0.000 1.200 66 W CA 2.043 59.392 57.345 0.007 0.000 1.297 66 W CB -0.323 29.147 29.460 0.015 0.000 1.140 66 W HN 0.084 nan 8.180 nan 0.000 0.507 67 V N 1.012 121.027 119.914 0.168 0.000 2.287 67 V HA -0.361 3.759 4.120 0.000 0.000 0.248 67 V C 2.308 178.328 176.094 -0.123 0.000 1.053 67 V CA 2.514 64.804 62.300 -0.017 0.000 1.027 67 V CB -1.082 30.882 31.823 0.235 0.000 0.646 67 V HN 0.346 nan 8.190 nan 0.000 0.447 68 E N -0.147 120.020 120.200 -0.056 0.000 2.072 68 E HA -0.275 4.075 4.350 0.000 0.000 0.191 68 E C 2.280 178.807 176.600 -0.121 0.000 0.985 68 E CA 1.482 57.850 56.400 -0.054 0.000 0.801 68 E CB -0.064 29.606 29.700 -0.049 0.000 0.750 68 E HN 0.725 nan 8.360 nan 0.000 0.452 69 E N -0.534 119.567 120.200 -0.164 0.000 2.072 69 E HA -0.147 4.203 4.350 0.000 0.000 0.191 69 E C 1.829 178.300 176.600 -0.215 0.000 0.985 69 E CA 1.660 57.960 56.400 -0.166 0.000 0.801 69 E CB 0.091 29.713 29.700 -0.130 0.000 0.750 69 E HN 0.191 nan 8.360 nan 0.000 0.452 70 T N 1.109 115.427 114.554 -0.395 0.000 2.777 70 T HA -0.179 4.171 4.350 0.000 0.000 0.266 70 T C 1.792 176.344 174.700 -0.246 0.000 1.040 70 T CA 1.441 63.301 62.100 -0.400 0.000 1.141 70 T CB -0.212 68.125 68.868 -0.886 0.000 0.868 70 T HN 0.274 nan 8.240 nan 0.000 0.444 71 M N 0.900 120.427 119.600 -0.122 0.000 2.117 71 M HA -0.109 4.371 4.480 0.000 0.000 0.262 71 M C 2.297 178.676 176.300 0.132 0.000 1.065 71 M CA 1.651 57.040 55.300 0.148 0.000 1.114 71 M CB -0.070 32.684 32.600 0.258 0.000 1.361 71 M HN 0.041 nan 8.290 nan 0.000 0.408 72 R N 0.034 120.540 120.500 0.011 0.000 2.115 72 R HA -0.025 4.315 4.340 0.000 0.000 0.230 72 R C 2.291 178.560 176.300 -0.051 0.000 1.111 72 R CA 1.227 57.317 56.100 -0.017 0.000 0.976 72 R CB -0.492 29.685 30.300 -0.206 0.000 0.870 72 R HN 0.519 nan 8.270 nan 0.000 0.445 73 A N 1.246 123.996 122.820 -0.117 0.000 1.930 73 A HA -0.040 4.280 4.320 0.000 0.000 0.217 73 A C 2.337 179.682 177.584 -0.399 0.000 1.175 73 A CA 1.482 53.455 52.037 -0.106 0.000 0.627 73 A CB -0.450 18.579 19.000 0.049 0.000 0.815 73 A HN 0.361 nan 8.150 nan 0.000 0.443 74 A N -0.137 122.164 122.820 -0.865 0.000 1.930 74 A HA 0.221 4.541 4.320 0.000 0.000 0.217 74 A C 2.457 179.721 177.584 -0.534 0.000 1.175 74 A CA 1.837 52.995 52.037 -1.466 0.000 0.627 74 A CB -0.873 17.116 19.000 -1.685 0.000 0.815 74 A HN 0.963 nan 8.150 nan 0.000 0.443 75 A N -0.065 122.603 122.820 -0.254 0.000 1.902 75 A HA -0.150 4.170 4.320 0.000 0.000 0.217 75 A C 2.241 179.816 177.584 -0.015 0.000 1.181 75 A CA 1.413 53.302 52.037 -0.246 0.000 0.623 75 A CB -0.470 18.378 19.000 -0.253 0.000 0.818 75 A HN 0.527 nan 8.150 nan 0.000 0.443 76 R N -1.933 118.582 120.500 0.025 0.000 2.091 76 R HA -0.142 4.198 4.340 0.000 0.000 0.238 76 R C 2.024 178.387 176.300 0.105 0.000 1.136 76 R CA 1.634 57.779 56.100 0.076 0.000 0.959 76 R CB -0.547 29.798 30.300 0.074 0.000 0.856 76 R HN 0.627 nan 8.270 nan 0.000 0.437 77 F N 1.383 121.299 119.950 -0.057 0.000 2.102 77 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 77 F C 2.082 177.896 175.800 0.024 0.000 1.105 77 F CA 1.196 59.206 58.000 0.016 0.000 1.239 77 F CB -0.283 38.768 39.000 0.086 0.000 0.991 77 F HN -0.078 nan 8.300 nan 0.000 0.474 78 L N 0.900 122.242 121.223 0.198 0.000 2.079 78 L HA -0.098 4.242 4.340 0.000 0.000 0.210 78 L C 2.358 179.298 176.870 0.116 0.000 1.081 78 L CA 2.017 56.972 54.840 0.192 0.000 0.752 78 L CB -1.272 40.951 42.059 0.273 0.000 0.896 78 L HN 0.204 nan 8.230 nan 0.000 0.433 79 A N -1.286 121.583 122.820 0.083 0.000 2.119 79 A HA -0.112 4.208 4.320 0.000 0.000 0.217 79 A C 1.966 179.496 177.584 -0.090 0.000 1.153 79 A CA 1.290 53.356 52.037 0.047 0.000 0.692 79 A CB -0.453 18.597 19.000 0.083 0.000 0.799 79 A HN 0.640 nan 8.150 nan 0.000 0.458 80 E N -0.350 119.757 120.200 -0.156 0.000 2.472 80 E HA 0.235 4.585 4.350 0.000 0.000 0.196 80 E C 1.904 178.307 176.600 -0.328 0.000 1.033 80 E CA 0.351 56.621 56.400 -0.216 0.000 0.886 80 E CB -0.006 29.574 29.700 -0.199 0.000 0.944 80 E HN 0.566 nan 8.360 nan 0.000 0.492 81 A N 1.821 124.395 122.820 -0.410 0.000 1.933 81 A HA 0.106 4.426 4.320 0.000 0.000 0.218 81 A C 1.486 178.808 177.584 -0.438 0.000 1.175 81 A CA 1.261 53.038 52.037 -0.433 0.000 0.628 81 A CB -0.851 17.932 19.000 -0.362 0.000 0.814 81 A HN 0.336 nan 8.150 nan 0.000 0.444 82 G N -3.250 105.221 108.800 -0.547 0.000 2.796 82 G HA2 0.280 4.240 3.960 0.000 0.000 0.226 82 G HA3 0.280 4.240 3.960 0.000 0.000 0.226 82 G C 1.216 175.788 174.900 -0.547 0.000 1.381 82 G CA 0.668 45.504 45.100 -0.439 0.000 0.867 82 G HN 2.127 nan 8.290 nan 0.000 0.552 83 G N -2.163 106.471 108.800 -0.276 0.000 2.458 83 G HA2 0.212 4.172 3.960 0.000 0.000 0.237 83 G HA3 0.212 4.172 3.960 0.000 0.000 0.237 83 G C 0.579 175.471 174.900 -0.014 0.000 1.113 83 G CA 1.749 46.775 45.100 -0.123 0.000 0.655 83 G HN 2.518 nan 8.290 nan 0.000 0.513 84 F N -0.918 119.041 119.950 0.015 0.000 2.662 84 F HA 0.856 5.384 4.527 0.001 0.000 0.312 84 F C -0.560 175.258 175.800 0.030 0.000 1.113 84 F CA -1.634 56.385 58.000 0.030 0.000 0.951 84 F CB 0.841 39.865 39.000 0.039 0.000 1.344 84 F HN 0.165 nan 8.300 nan 0.000 0.462 85 Q N 1.023 121.011 119.800 0.313 0.000 2.306 85 Q HA 0.662 5.002 4.340 0.000 0.000 0.265 85 Q C -1.342 174.850 176.000 0.320 0.000 1.022 85 Q CA -1.412 54.518 55.803 0.210 0.000 0.853 85 Q CB 3.082 31.895 28.738 0.125 0.000 1.327 85 Q HN 0.604 nan 8.270 nan 0.000 0.449 86 V N 2.251 122.317 119.914 0.254 0.000 2.353 86 V HA 0.164 4.284 4.120 0.000 0.000 0.264 86 V C 0.570 176.747 176.094 0.138 0.000 1.049 86 V CA 0.290 62.723 62.300 0.223 0.000 0.896 86 V CB 0.467 32.437 31.823 0.245 0.000 1.025 86 V HN 1.007 nan 8.190 nan 0.000 0.475 87 A N 5.980 128.864 122.820 0.106 0.000 1.984 87 A HA 0.457 4.777 4.320 0.000 0.000 0.214 87 A C 0.613 178.221 177.584 0.040 0.000 1.173 87 A CA 0.788 52.867 52.037 0.069 0.000 0.673 87 A CB 0.192 19.229 19.000 0.062 0.000 0.830 87 A HN 0.608 nan 8.150 nan 0.000 0.453 88 L N -0.728 120.505 121.223 0.016 0.000 2.518 88 L HA 0.479 4.819 4.340 0.000 0.000 0.257 88 L C -1.098 175.725 176.870 -0.077 0.000 0.980 88 L CA -0.811 54.018 54.840 -0.018 0.000 0.837 88 L CB 2.400 44.435 42.059 -0.040 0.000 1.410 88 L HN 0.537 nan 8.230 nan 0.000 0.410 89 E N 0.823 120.957 120.200 -0.109 0.000 2.430 89 E HA 0.644 4.994 4.350 0.000 0.000 0.279 89 E C -1.665 174.746 176.600 -0.314 0.000 1.003 89 E CA -0.971 55.243 56.400 -0.310 0.000 0.801 89 E CB 3.113 32.670 29.700 -0.238 0.000 1.313 89 E HN 0.513 nan 8.360 nan 0.000 0.459 90 E N 1.394 121.248 120.200 -0.578 0.000 2.308 90 E HA 0.447 4.797 4.350 0.000 0.000 0.275 90 E C -1.897 174.400 176.600 -0.505 0.000 0.890 90 E CA -0.703 55.488 56.400 -0.349 0.000 0.754 90 E CB 1.431 30.994 29.700 -0.228 0.000 1.207 90 E HN 0.393 nan 8.360 nan 0.000 0.426 91 F N 2.374 122.303 119.950 -0.034 0.000 2.480 91 F HA 0.613 5.141 4.527 0.000 0.000 0.329 91 F C 0.382 176.178 175.800 -0.006 0.000 1.091 91 F CA -0.650 57.359 58.000 0.014 0.000 0.972 91 F CB 1.871 40.906 39.000 0.059 0.000 1.150 91 F HN 0.240 nan 8.300 nan 0.000 0.467 92 R N 2.450 123.054 120.500 0.173 0.000 2.698 92 R HA 0.684 5.024 4.340 0.000 0.000 0.275 92 R C -1.855 174.523 176.300 0.130 0.000 1.001 92 R CA -1.076 55.092 56.100 0.113 0.000 0.896 92 R CB 2.961 33.295 30.300 0.056 0.000 1.218 92 R HN 0.701 nan 8.270 nan 0.000 0.462 93 L N 2.255 123.548 121.223 0.116 0.000 2.457 93 L HA 0.441 4.781 4.340 0.000 0.000 0.266 93 L C -1.095 175.852 176.870 0.129 0.000 0.979 93 L CA -0.531 54.394 54.840 0.141 0.000 0.857 93 L CB 1.441 43.573 42.059 0.121 0.000 1.213 93 L HN 0.571 nan 8.230 nan 0.000 0.418 94 E N 3.487 123.779 120.200 0.152 0.000 2.202 94 E HA 0.695 5.045 4.350 0.000 0.000 0.272 94 E C -0.794 175.814 176.600 0.014 0.000 0.951 94 E CA -0.607 55.807 56.400 0.023 0.000 0.813 94 E CB 2.390 32.099 29.700 0.014 0.000 1.151 94 E HN 0.640 nan 8.360 nan 0.000 0.398 95 A N 2.246 124.920 122.820 -0.243 0.000 2.342 95 A HA 0.746 5.066 4.320 0.000 0.000 0.323 95 A C -1.249 175.986 177.584 -0.581 0.000 1.125 95 A CA -0.593 51.275 52.037 -0.282 0.000 0.785 95 A CB 0.462 19.376 19.000 -0.142 0.000 1.221 95 A HN 0.441 nan 8.150 nan 0.000 0.463 96 F N 0.608 120.447 119.950 -0.186 0.000 2.518 96 F HA 0.460 4.987 4.527 -0.000 0.000 0.323 96 F C 0.322 176.042 175.800 -0.133 0.000 1.129 96 F CA -0.531 57.401 58.000 -0.114 0.000 0.920 96 F CB 2.115 41.071 39.000 -0.074 0.000 1.160 96 F HN 0.650 nan 8.300 nan 0.000 0.440 97 E N 3.151 123.384 120.200 0.055 0.000 2.373 97 E HA 0.391 4.741 4.350 0.000 0.000 0.267 97 E C -0.872 175.751 176.600 0.038 0.000 1.032 97 E CA 0.133 56.541 56.400 0.014 0.000 0.889 97 E CB 0.614 30.317 29.700 0.005 0.000 0.984 97 E HN 0.537 nan 8.360 nan 0.000 0.425 98 L N 0.000 121.231 121.223 0.014 0.000 2.949 98 L HA 0.000 4.340 4.340 0.000 0.000 0.249 98 L CA 0.000 54.848 54.840 0.014 0.000 0.813 98 L CB 0.000 42.062 42.059 0.004 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502