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 3i1p_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N -0.053 120.158 120.200 0.018 0.000 3.678 2 E HA 0.226 4.576 4.350 -0.000 0.000 0.251 2 E C -0.855 175.757 176.600 0.021 0.000 1.255 2 E CA 0.888 57.301 56.400 0.023 0.000 1.648 2 E CB 0.165 29.881 29.700 0.026 0.000 2.201 2 E HN 0.806 nan 8.360 nan 0.000 0.751 3 T N 1.915 116.480 114.554 0.018 0.000 1.803 3 T HA -0.152 4.198 4.350 -0.000 0.000 0.613 3 T C -0.330 174.377 174.700 0.011 0.000 0.923 3 T CA 0.951 63.060 62.100 0.016 0.000 3.257 3 T CB -1.403 67.475 68.868 0.018 0.000 1.901 3 T HN 0.312 nan 8.240 nan 0.000 0.423 4 I N 0.247 120.820 120.570 0.006 0.000 2.646 4 I HA 0.984 5.154 4.170 -0.000 0.000 0.299 4 I C -0.230 175.875 176.117 -0.019 0.000 1.036 4 I CA -0.911 60.386 61.300 -0.005 0.000 1.074 4 I CB 2.194 40.193 38.000 -0.000 0.000 1.258 4 I HN 0.634 nan 8.210 nan 0.000 0.430 5 A N 4.903 127.705 122.820 -0.030 0.000 2.486 5 A HA 1.009 5.329 4.320 -0.000 0.000 0.289 5 A C -0.965 176.591 177.584 -0.047 0.000 1.176 5 A CA -0.633 51.383 52.037 -0.035 0.000 0.757 5 A CB 1.596 20.580 19.000 -0.027 0.000 1.337 5 A HN 1.007 nan 8.150 nan 0.000 0.423 6 K N -0.075 120.303 120.400 -0.036 0.000 2.615 6 K HA 0.505 4.825 4.320 -0.000 0.000 0.291 6 K C -1.891 174.732 176.600 0.039 0.000 1.017 6 K CA -0.831 55.446 56.287 -0.017 0.000 0.882 6 K CB 1.351 33.821 32.500 -0.049 0.000 1.522 6 K HN 0.669 nan 8.250 nan 0.000 0.412 7 H N 1.301 120.367 119.070 -0.006 0.000 2.800 7 H HA 0.443 4.999 4.556 -0.000 0.000 0.322 7 H C -1.231 174.173 175.328 0.127 0.000 0.979 7 H CA -0.554 55.514 56.048 0.034 0.000 1.277 7 H CB 1.023 30.799 29.762 0.022 0.000 1.484 7 H HN 0.582 nan 8.280 nan 0.000 0.512 8 R N 2.661 123.396 120.500 0.392 0.000 2.664 8 R HA 0.275 4.615 4.340 -0.000 0.000 0.286 8 R C -0.202 176.471 176.300 0.622 0.000 0.967 8 R CA -0.870 55.591 56.100 0.601 0.000 0.933 8 R CB 1.263 31.667 30.300 0.174 0.000 1.146 8 R HN 0.785 nan 8.270 nan 0.000 0.468 9 H N -0.893 118.403 119.070 0.377 0.000 3.433 9 H HA -0.144 4.412 4.556 -0.000 0.000 0.197 9 H C -0.439 174.950 175.328 0.101 0.000 1.059 9 H CA 0.270 56.420 56.048 0.170 0.000 1.185 9 H CB -1.466 28.393 29.762 0.163 0.000 1.106 9 H HN 0.808 nan 8.280 nan 0.000 0.329 10 A N 1.575 124.481 122.820 0.142 0.000 2.561 10 A HA 0.189 4.509 4.320 -0.000 0.000 0.251 10 A C 0.634 178.138 177.584 -0.133 0.000 1.062 10 A CA 0.187 52.117 52.037 -0.177 0.000 0.761 10 A CB 0.146 18.900 19.000 -0.411 0.000 0.986 10 A HN 0.276 nan 8.150 nan 0.000 0.510 11 R N 2.477 122.922 120.500 -0.092 0.000 2.612 11 R HA 0.407 4.747 4.340 -0.000 0.000 0.273 11 R C 0.041 176.290 176.300 -0.085 0.000 1.376 11 R CA 0.357 56.419 56.100 -0.063 0.000 1.171 11 R CB -0.400 29.892 30.300 -0.013 0.000 1.151 11 R HN 0.827 nan 8.270 nan 0.000 0.560 12 S N -0.172 115.471 115.700 -0.095 0.000 2.655 12 S HA 0.286 4.756 4.470 -0.000 0.000 0.273 12 S C -1.125 173.427 174.600 -0.081 0.000 1.177 12 S CA -0.380 57.771 58.200 -0.083 0.000 0.918 12 S CB 0.562 63.705 63.200 -0.095 0.000 1.217 12 S HN 0.484 nan 8.310 nan 0.000 0.492 13 S N 0.595 116.256 115.700 -0.066 0.000 2.681 13 S HA 0.798 5.268 4.470 -0.000 0.000 0.299 13 S C 0.884 175.451 174.600 -0.056 0.000 1.113 13 S CA -0.030 58.136 58.200 -0.057 0.000 1.013 13 S CB 1.323 64.499 63.200 -0.040 0.000 1.076 13 S HN 1.500 nan 8.310 nan 0.000 0.534 14 A N -0.119 122.674 122.820 -0.046 0.000 2.208 14 A HA 0.112 4.432 4.320 -0.000 0.000 0.209 14 A C 2.005 179.581 177.584 -0.013 0.000 1.161 14 A CA 0.807 52.826 52.037 -0.030 0.000 0.782 14 A CB -0.658 18.330 19.000 -0.020 0.000 0.816 14 A HN 0.906 nan 8.150 nan 0.000 0.477 15 Q N -0.346 119.444 119.800 -0.016 0.000 2.259 15 Q HA -0.016 4.324 4.340 -0.000 0.000 0.201 15 Q C 1.693 177.687 176.000 -0.009 0.000 0.938 15 Q CA 0.967 56.765 55.803 -0.007 0.000 0.872 15 Q CB 0.038 28.772 28.738 -0.008 0.000 0.971 15 Q HN 0.614 nan 8.270 nan 0.000 0.494 16 K N -0.320 120.070 120.400 -0.018 0.000 2.001 16 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 16 K C 2.059 178.647 176.600 -0.019 0.000 1.048 16 K CA 1.448 57.724 56.287 -0.019 0.000 0.932 16 K CB -0.119 32.366 32.500 -0.026 0.000 0.715 16 K HN -0.003 nan 8.250 nan 0.000 0.437 17 V N 1.391 121.287 119.914 -0.029 0.000 2.252 17 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 17 V C 2.327 178.415 176.094 -0.010 0.000 1.056 17 V CA 1.897 64.180 62.300 -0.029 0.000 1.022 17 V CB -0.472 31.324 31.823 -0.045 0.000 0.641 17 V HN 0.291 nan 8.190 nan 0.000 0.445 18 R N -0.915 119.584 120.500 -0.001 0.000 2.154 18 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 18 R C 2.146 178.455 176.300 0.015 0.000 1.155 18 R CA 1.646 57.755 56.100 0.016 0.000 0.979 18 R CB -0.340 29.972 30.300 0.020 0.000 0.869 18 R HN 0.393 nan 8.270 nan 0.000 0.452 19 L N -0.507 120.720 121.223 0.007 0.000 2.027 19 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 19 L C 2.004 178.879 176.870 0.009 0.000 1.074 19 L CA 1.478 56.322 54.840 0.007 0.000 0.745 19 L CB -0.415 41.646 42.059 0.003 0.000 0.898 19 L HN 0.011 nan 8.230 nan 0.000 0.433 20 V N -0.781 119.136 119.914 0.005 0.000 3.623 20 V HA 0.075 4.195 4.120 -0.000 0.000 0.271 20 V C 2.191 178.291 176.094 0.010 0.000 1.248 20 V CA 0.904 63.208 62.300 0.007 0.000 1.156 20 V CB -0.041 31.783 31.823 0.001 0.000 0.870 20 V HN 0.482 nan 8.190 nan 0.000 0.453 21 A N 0.153 122.980 122.820 0.012 0.000 1.840 21 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 21 A C 1.717 179.318 177.584 0.029 0.000 1.198 21 A CA 1.752 53.800 52.037 0.019 0.000 0.608 21 A CB -0.669 18.346 19.000 0.025 0.000 0.839 21 A HN 0.543 nan 8.150 nan 0.000 0.443 22 D N -0.131 120.288 120.400 0.030 0.000 2.403 22 D HA -0.054 4.586 4.640 -0.000 0.000 0.227 22 D C 1.499 177.814 176.300 0.026 0.000 0.995 22 D CA 0.200 54.219 54.000 0.032 0.000 0.928 22 D CB -0.095 40.722 40.800 0.028 0.000 0.887 22 D HN 0.399 nan 8.370 nan 0.000 0.529 23 L N 0.336 121.573 121.223 0.023 0.000 2.131 23 L HA 0.049 4.389 4.340 -0.000 0.000 0.206 23 L C 1.655 178.539 176.870 0.023 0.000 1.087 23 L CA 0.978 55.831 54.840 0.022 0.000 0.767 23 L CB 0.088 42.159 42.059 0.020 0.000 0.917 23 L HN 0.115 nan 8.230 nan 0.000 0.441 24 I N -3.602 116.982 120.570 0.024 0.000 4.082 24 I HA 0.153 4.323 4.170 -0.000 0.000 0.337 24 I C 1.071 177.204 176.117 0.028 0.000 1.352 24 I CA -0.498 60.816 61.300 0.024 0.000 1.097 24 I CB -0.077 37.935 38.000 0.021 0.000 1.048 24 I HN 0.019 nan 8.210 nan 0.000 0.393 25 R N 2.068 122.587 120.500 0.032 0.000 2.570 25 R HA 0.276 4.616 4.340 -0.000 0.000 0.277 25 R C 1.315 177.635 176.300 0.033 0.000 1.039 25 R CA 1.569 57.692 56.100 0.039 0.000 1.065 25 R CB 0.355 30.683 30.300 0.047 0.000 0.964 25 R HN 0.557 nan 8.270 nan 0.000 0.428 26 G N 3.436 112.257 108.800 0.034 0.000 3.444 26 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 26 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 26 G C -0.328 174.586 174.900 0.024 0.000 1.358 26 G CA 0.203 45.320 45.100 0.028 0.000 0.880 26 G HN 0.562 nan 8.290 nan 0.000 0.555 27 K N 2.964 123.378 120.400 0.023 0.000 2.405 27 K HA 0.114 4.434 4.320 -0.000 0.000 0.276 27 K C 1.577 178.190 176.600 0.021 0.000 1.099 27 K CA 0.742 57.042 56.287 0.021 0.000 1.120 27 K CB 0.339 32.852 32.500 0.022 0.000 0.877 27 K HN 0.723 nan 8.250 nan 0.000 0.472 28 K N 0.488 120.900 120.400 0.020 0.000 2.585 28 K HA -0.294 4.026 4.320 -0.000 0.000 0.099 28 K C 1.265 177.876 176.600 0.019 0.000 0.735 28 K CA 1.846 58.144 56.287 0.019 0.000 0.825 28 K CB -0.501 32.010 32.500 0.017 0.000 0.283 28 K HN 0.373 nan 8.250 nan 0.000 1.066 29 V N -1.734 118.192 119.914 0.019 0.000 3.119 29 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 29 V C 1.757 177.863 176.094 0.019 0.000 1.598 29 V CA 0.872 63.182 62.300 0.018 0.000 1.116 29 V CB 0.960 32.793 31.823 0.016 0.000 0.981 29 V HN 0.570 nan 8.190 nan 0.000 0.430 30 S N 0.137 115.849 115.700 0.020 0.000 2.368 30 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 30 S C 1.799 176.417 174.600 0.030 0.000 1.029 30 S CA 1.295 59.509 58.200 0.023 0.000 0.988 30 S CB -0.128 63.085 63.200 0.022 0.000 0.838 30 S HN 0.455 nan 8.310 nan 0.000 0.462 31 Q N 1.107 120.924 119.800 0.029 0.000 2.033 31 Q HA 0.206 4.546 4.340 -0.000 0.000 0.196 31 Q C 1.218 177.240 176.000 0.036 0.000 0.970 31 Q CA 0.692 56.516 55.803 0.035 0.000 0.828 31 Q CB -0.546 28.209 28.738 0.029 0.000 0.895 31 Q HN 0.499 nan 8.270 nan 0.000 0.440 32 A N 1.136 123.973 122.820 0.029 0.000 2.898 32 A HA 0.230 4.550 4.320 -0.000 0.000 0.288 32 A C 0.546 178.143 177.584 0.022 0.000 1.771 32 A CA 0.487 52.539 52.037 0.026 0.000 1.383 32 A CB -0.700 18.313 19.000 0.022 0.000 1.028 32 A HN 0.406 nan 8.150 nan 0.000 0.595 33 L N 0.034 121.272 121.223 0.025 0.000 1.246 33 L HA -0.046 4.294 4.340 -0.000 0.000 0.049 33 L C 0.913 177.797 176.870 0.024 0.000 1.542 33 L CA 0.861 55.711 54.840 0.015 0.000 1.111 33 L CB -0.495 41.573 42.059 0.015 0.000 2.220 33 L HN 0.377 nan 8.230 nan 0.000 0.434 34 D N 1.119 121.552 120.400 0.054 0.000 2.309 34 D HA 0.077 4.717 4.640 -0.000 0.000 0.212 34 D C 1.763 178.161 176.300 0.162 0.000 0.968 34 D CA 1.688 55.758 54.000 0.117 0.000 0.882 34 D CB 0.020 40.893 40.800 0.121 0.000 0.918 34 D HN 0.656 nan 8.370 nan 0.000 0.503 35 I N -3.046 117.582 120.570 0.096 0.000 3.793 35 I HA 0.020 4.190 4.170 -0.000 0.000 0.315 35 I C 0.959 177.119 176.117 0.071 0.000 1.275 35 I CA 0.049 61.406 61.300 0.095 0.000 1.214 35 I CB 0.197 38.233 38.000 0.060 0.000 1.018 35 I HN -0.161 nan 8.210 nan 0.000 0.439 36 L N 0.613 121.858 121.223 0.036 0.000 2.433 36 L HA 0.134 4.474 4.340 -0.000 0.000 0.200 36 L C 2.388 179.204 176.870 -0.090 0.000 1.059 36 L CA 1.243 56.076 54.840 -0.012 0.000 0.835 36 L CB -1.456 40.590 42.059 -0.022 0.000 1.076 36 L HN 0.147 nan 8.230 nan 0.000 0.481 37 T N 0.095 114.535 114.554 -0.189 0.000 2.896 37 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 37 T C -0.026 174.172 174.700 -0.837 0.000 1.104 37 T CA 1.385 63.172 62.100 -0.522 0.000 1.115 37 T CB -0.467 67.985 68.868 -0.694 0.000 0.843 37 T HN 0.176 nan 8.240 nan 0.000 0.523 38 Y N 0.282 120.584 120.300 0.003 0.000 2.628 38 Y HA 0.409 4.959 4.550 -0.000 0.000 0.354 38 Y C 0.669 176.570 175.900 0.002 0.000 1.061 38 Y CA -0.916 57.185 58.100 0.002 0.000 1.251 38 Y CB 0.995 39.457 38.460 0.002 0.000 1.098 38 Y HN -0.037 nan 8.280 nan 0.000 0.626 39 T N -0.347 114.251 114.554 0.074 0.000 2.709 39 T HA 0.201 4.551 4.350 -0.000 0.000 0.147 39 T C 0.451 175.172 174.700 0.034 0.000 0.821 39 T CA 0.522 62.652 62.100 0.050 0.000 0.830 39 T CB 0.519 69.400 68.868 0.022 0.000 2.347 39 T HN 0.527 nan 8.240 nan 0.000 0.351 40 N N -1.507 117.201 118.700 0.013 0.000 2.494 40 N HA -0.021 4.719 4.740 -0.000 0.000 0.295 40 N C -0.591 174.918 175.510 -0.002 0.000 1.001 40 N CA -0.270 52.785 53.050 0.008 0.000 1.691 40 N CB -0.112 38.383 38.487 0.013 0.000 2.217 40 N HN 0.002 nan 8.380 nan 0.000 1.217 41 K N 1.781 122.179 120.400 -0.003 0.000 2.485 41 K HA 0.004 4.324 4.320 -0.000 0.000 0.277 41 K C 0.768 177.358 176.600 -0.015 0.000 0.990 41 K CA 0.152 56.433 56.287 -0.009 0.000 0.994 41 K CB 0.794 33.288 32.500 -0.009 0.000 0.906 41 K HN 0.352 nan 8.250 nan 0.000 0.488 42 K N 2.125 122.514 120.400 -0.019 0.000 2.160 42 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 42 K C 1.630 178.213 176.600 -0.029 0.000 1.047 42 K CA 1.640 57.913 56.287 -0.023 0.000 0.930 42 K CB -0.003 32.481 32.500 -0.026 0.000 0.720 42 K HN 0.643 nan 8.250 nan 0.000 0.450 43 A N 0.756 123.557 122.820 -0.031 0.000 2.070 43 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 43 A C 2.196 179.766 177.584 -0.025 0.000 1.159 43 A CA 1.664 53.680 52.037 -0.035 0.000 0.656 43 A CB -0.630 18.351 19.000 -0.031 0.000 0.800 43 A HN 0.474 nan 8.150 nan 0.000 0.453 44 A N -0.058 122.750 122.820 -0.020 0.000 1.859 44 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 44 A C 1.950 179.521 177.584 -0.022 0.000 1.198 44 A CA 2.383 54.408 52.037 -0.021 0.000 0.629 44 A CB -1.115 17.869 19.000 -0.026 0.000 0.830 44 A HN 1.089 nan 8.150 nan 0.000 0.446 45 V N -2.662 117.239 119.914 -0.021 0.000 3.514 45 V HA 0.212 4.332 4.120 -0.000 0.000 0.301 45 V C 1.637 177.734 176.094 0.004 0.000 1.346 45 V CA 0.185 62.477 62.300 -0.014 0.000 1.156 45 V CB -0.205 31.608 31.823 -0.018 0.000 1.029 45 V HN 0.402 nan 8.190 nan 0.000 0.428 46 L N 1.715 122.934 121.223 -0.006 0.000 2.116 46 L HA 0.127 4.467 4.340 -0.000 0.000 0.200 46 L C 2.622 179.509 176.870 0.029 0.000 1.084 46 L CA 2.606 57.444 54.840 -0.003 0.000 0.766 46 L CB 0.005 42.016 42.059 -0.080 0.000 0.930 46 L HN 0.378 nan 8.230 nan 0.000 0.453 47 V N -1.855 118.057 119.914 -0.003 0.000 2.667 47 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 47 V C 2.507 178.610 176.094 0.016 0.000 1.065 47 V CA 1.695 64.001 62.300 0.009 0.000 1.083 47 V CB -0.786 31.030 31.823 -0.012 0.000 0.692 47 V HN 0.465 nan 8.190 nan 0.000 0.468 48 K N 1.026 121.430 120.400 0.007 0.000 2.026 48 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 48 K C 2.390 178.994 176.600 0.007 0.000 1.048 48 K CA 1.969 58.257 56.287 0.001 0.000 0.929 48 K CB -0.321 32.172 32.500 -0.012 0.000 0.713 48 K HN 0.569 nan 8.250 nan 0.000 0.439 49 K N 0.506 120.916 120.400 0.018 0.000 2.160 49 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 49 K C 1.700 178.311 176.600 0.018 0.000 1.047 49 K CA 1.435 57.734 56.287 0.019 0.000 0.930 49 K CB 0.060 32.583 32.500 0.038 0.000 0.720 49 K HN 0.031 nan 8.250 nan 0.000 0.450 50 V N 1.367 121.302 119.914 0.034 0.000 2.231 50 V HA -0.248 3.872 4.120 -0.000 0.000 0.240 50 V C 2.289 178.384 176.094 0.003 0.000 1.039 50 V CA 1.619 63.932 62.300 0.022 0.000 0.998 50 V CB -0.611 31.236 31.823 0.041 0.000 0.639 50 V HN 0.352 nan 8.190 nan 0.000 0.451 51 L N 0.377 121.602 121.223 0.003 0.000 1.997 51 L HA -0.251 4.089 4.340 -0.000 0.000 0.216 51 L C 2.442 179.312 176.870 -0.001 0.000 1.074 51 L CA 2.179 57.018 54.840 -0.001 0.000 0.763 51 L CB -0.849 41.210 42.059 0.001 0.000 0.890 51 L HN 0.396 nan 8.230 nan 0.000 0.434 52 E N -1.212 118.987 120.200 -0.001 0.000 2.171 52 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 52 E C 2.257 178.854 176.600 -0.005 0.000 0.997 52 E CA 1.381 57.780 56.400 -0.003 0.000 0.810 52 E CB -0.180 29.517 29.700 -0.006 0.000 0.738 52 E HN 0.624 nan 8.360 nan 0.000 0.467 53 S N -0.092 115.603 115.700 -0.009 0.000 2.387 53 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 53 S C 2.042 176.636 174.600 -0.011 0.000 1.026 53 S CA 0.920 59.111 58.200 -0.015 0.000 0.972 53 S CB 0.003 63.188 63.200 -0.025 0.000 0.814 53 S HN 0.318 nan 8.310 nan 0.000 0.477 54 A N 1.242 124.057 122.820 -0.008 0.000 1.933 54 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 54 A C 1.969 179.556 177.584 0.005 0.000 1.175 54 A CA 1.450 53.485 52.037 -0.004 0.000 0.628 54 A CB -0.772 18.225 19.000 -0.005 0.000 0.814 54 A HN 0.538 nan 8.150 nan 0.000 0.444 55 I N 0.294 120.867 120.570 0.006 0.000 2.151 55 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 55 I C 2.870 178.997 176.117 0.017 0.000 1.080 55 I CA 1.483 62.790 61.300 0.011 0.000 1.339 55 I CB -0.649 37.357 38.000 0.009 0.000 1.039 55 I HN 0.326 nan 8.210 nan 0.000 0.409 56 A N -0.049 122.779 122.820 0.013 0.000 1.930 56 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 56 A C 2.037 179.644 177.584 0.039 0.000 1.175 56 A CA 1.967 54.017 52.037 0.022 0.000 0.627 56 A CB -1.137 17.865 19.000 0.002 0.000 0.815 56 A HN 0.588 nan 8.150 nan 0.000 0.443 57 N N -0.334 118.380 118.700 0.023 0.000 2.609 57 N HA 0.129 4.869 4.740 -0.000 0.000 0.190 57 N C 1.308 176.847 175.510 0.048 0.000 1.157 57 N CA 0.524 53.595 53.050 0.034 0.000 0.918 57 N CB -0.013 38.481 38.487 0.011 0.000 0.978 57 N HN 0.544 nan 8.380 nan 0.000 0.448 58 A N 0.378 123.222 122.820 0.041 0.000 2.055 58 A HA 0.094 4.414 4.320 -0.000 0.000 0.205 58 A C 1.926 179.532 177.584 0.036 0.000 1.235 58 A CA 0.095 52.152 52.037 0.033 0.000 0.822 58 A CB 0.268 19.281 19.000 0.022 0.000 0.903 58 A HN 0.028 nan 8.150 nan 0.000 0.473 59 E N -0.021 120.207 120.200 0.047 0.000 2.028 59 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 59 E C 1.856 178.491 176.600 0.059 0.000 0.988 59 E CA 1.427 57.854 56.400 0.046 0.000 0.799 59 E CB -0.561 29.168 29.700 0.049 0.000 0.755 59 E HN 0.785 nan 8.360 nan 0.000 0.447 60 H N 1.006 120.073 119.070 -0.004 0.000 2.333 60 H HA -0.009 4.547 4.556 -0.000 0.000 0.302 60 H C 0.877 176.202 175.328 -0.005 0.000 1.075 60 H CA 0.948 56.993 56.048 -0.005 0.000 1.348 60 H CB 0.387 30.145 29.762 -0.007 0.000 1.393 60 H HN 0.001 nan 8.280 nan 0.000 0.509 61 N N 1.491 120.257 118.700 0.110 0.000 2.307 61 N HA -0.053 4.687 4.740 -0.000 0.000 0.278 61 N C -0.159 175.343 175.510 -0.013 0.000 1.313 61 N CA 0.224 53.297 53.050 0.039 0.000 0.938 61 N CB -0.387 38.153 38.487 0.089 0.000 1.057 61 N HN 0.355 nan 8.380 nan 0.000 0.479 62 D N -0.212 120.189 120.400 0.001 0.000 2.417 62 D HA 0.378 5.018 4.640 -0.000 0.000 0.250 62 D C 0.299 176.600 176.300 0.003 0.000 1.166 62 D CA 0.012 54.009 54.000 -0.004 0.000 0.881 62 D CB 0.063 40.864 40.800 0.001 0.000 1.164 62 D HN 0.606 nan 8.370 nan 0.000 0.467 63 G N 0.185 108.983 108.800 -0.003 0.000 2.760 63 G HA2 0.461 4.421 3.960 -0.000 0.000 0.540 63 G HA3 0.461 4.421 3.960 -0.000 0.000 0.540 63 G C -0.624 174.276 174.900 0.000 0.000 1.476 63 G CA -0.273 44.828 45.100 0.003 0.000 0.949 63 G HN 0.749 nan 8.290 nan 0.000 0.633 64 A N 1.748 124.568 122.820 0.000 0.000 3.699 64 A HA 0.792 5.112 4.320 -0.000 0.000 0.167 64 A C 0.616 178.203 177.584 0.004 0.000 1.780 64 A CA 0.003 52.039 52.037 -0.000 0.000 1.483 64 A CB 0.002 19.001 19.000 -0.002 0.000 1.720 64 A HN 0.715 nan 8.150 nan 0.000 0.671 65 D N 2.001 122.404 120.400 0.004 0.000 2.660 65 D HA -0.041 4.599 4.640 -0.000 0.000 0.253 65 D C 1.447 177.752 176.300 0.009 0.000 1.256 65 D CA 0.261 54.265 54.000 0.006 0.000 0.914 65 D CB 0.302 41.105 40.800 0.006 0.000 1.137 65 D HN 0.439 nan 8.370 nan 0.000 0.542 66 I N 0.256 120.832 120.570 0.010 0.000 3.010 66 I HA -0.199 3.971 4.170 -0.000 0.000 0.271 66 I C 0.818 176.942 176.117 0.012 0.000 1.293 66 I CA 0.864 62.171 61.300 0.012 0.000 1.452 66 I CB -0.664 37.344 38.000 0.013 0.000 1.082 66 I HN -0.020 nan 8.210 nan 0.000 0.484 67 D N 2.436 122.843 120.400 0.011 0.000 2.271 67 D HA -0.155 4.485 4.640 -0.000 0.000 0.207 67 D C 0.433 176.739 176.300 0.011 0.000 0.983 67 D CA 1.641 55.648 54.000 0.011 0.000 0.878 67 D CB -0.225 40.581 40.800 0.009 0.000 0.920 67 D HN 0.698 nan 8.370 nan 0.000 0.479 68 D N -0.097 120.310 120.400 0.010 0.000 2.739 68 D HA 0.169 4.809 4.640 -0.000 0.000 0.335 68 D C -0.516 175.791 176.300 0.012 0.000 1.216 68 D CA -0.430 53.577 54.000 0.011 0.000 0.808 68 D CB -0.074 40.731 40.800 0.009 0.000 1.121 68 D HN -0.067 nan 8.370 nan 0.000 0.499 69 L N 0.996 122.227 121.223 0.013 0.000 2.556 69 L HA 0.252 4.592 4.340 -0.000 0.000 0.243 69 L C -0.114 176.767 176.870 0.017 0.000 1.331 69 L CA -0.652 54.197 54.840 0.015 0.000 0.927 69 L CB 1.012 43.080 42.059 0.015 0.000 1.219 69 L HN -0.098 nan 8.230 nan 0.000 0.490 70 K N 0.566 120.976 120.400 0.017 0.000 2.405 70 K HA 0.010 4.330 4.320 -0.000 0.000 0.276 70 K C 0.410 177.024 176.600 0.023 0.000 1.099 70 K CA 0.164 56.462 56.287 0.019 0.000 1.120 70 K CB 0.415 32.926 32.500 0.019 0.000 0.877 70 K HN 0.159 nan 8.250 nan 0.000 0.472 71 V N 5.951 125.879 119.914 0.023 0.000 2.456 71 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 71 V C 1.133 177.248 176.094 0.035 0.000 1.056 71 V CA 0.685 63.001 62.300 0.026 0.000 1.203 71 V CB -1.293 30.544 31.823 0.023 0.000 1.185 71 V HN 1.011 nan 8.190 nan 0.000 0.477 72 T N 4.857 119.434 114.554 0.039 0.000 3.269 72 T HA -0.012 4.338 4.350 -0.000 0.000 0.216 72 T C 0.844 175.587 174.700 0.071 0.000 1.111 72 T CA 0.343 62.472 62.100 0.048 0.000 2.053 72 T CB -0.144 68.751 68.868 0.046 0.000 1.224 72 T HN 0.530 nan 8.240 nan 0.000 0.352 73 K N 2.049 122.509 120.400 0.099 0.000 2.436 73 K HA 0.438 4.758 4.320 -0.000 0.000 0.275 73 K C -0.227 176.477 176.600 0.173 0.000 0.999 73 K CA 0.009 56.401 56.287 0.175 0.000 0.980 73 K CB 0.511 33.163 32.500 0.254 0.000 0.919 73 K HN 0.660 nan 8.250 nan 0.000 0.484 74 I N 3.182 123.902 120.570 0.251 0.000 2.690 74 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 74 I C -2.002 174.267 176.117 0.254 0.000 1.313 74 I CA -0.800 60.579 61.300 0.131 0.000 1.070 74 I CB 0.792 38.831 38.000 0.065 0.000 1.323 74 I HN 0.573 nan 8.210 nan 0.000 0.432 75 F N 6.702 126.667 119.950 0.024 0.000 2.623 75 F HA 0.636 5.163 4.527 -0.000 0.000 0.323 75 F C -1.339 174.482 175.800 0.035 0.000 1.158 75 F CA -1.129 56.886 58.000 0.025 0.000 1.030 75 F CB 0.485 39.499 39.000 0.023 0.000 1.280 75 F HN 0.228 nan 8.300 nan 0.000 0.474 76 V N 1.855 121.836 119.914 0.111 0.000 2.743 76 V HA 0.762 4.882 4.120 -0.000 0.000 0.301 76 V C -1.118 175.059 176.094 0.139 0.000 1.057 76 V CA 0.186 62.522 62.300 0.060 0.000 1.006 76 V CB 1.699 33.540 31.823 0.029 0.000 1.024 76 V HN 0.915 nan 8.190 nan 0.000 0.473 77 D N 2.603 123.080 120.400 0.129 0.000 2.645 77 D HA 0.414 5.054 4.640 -0.000 0.000 0.228 77 D C -1.164 175.187 176.300 0.085 0.000 1.148 77 D CA -0.563 53.526 54.000 0.149 0.000 0.860 77 D CB 1.461 42.391 40.800 0.217 0.000 1.548 77 D HN 0.717 nan 8.370 nan 0.000 0.460 78 E N 0.555 120.789 120.200 0.056 0.000 2.376 78 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 78 E C 0.290 176.862 176.600 -0.046 0.000 1.009 78 E CA -0.189 56.204 56.400 -0.011 0.000 0.902 78 E CB 0.975 30.677 29.700 0.003 0.000 0.972 78 E HN 0.487 nan 8.360 nan 0.000 0.439 79 G N 3.423 112.101 108.800 -0.202 0.000 2.736 79 G HA2 0.327 4.287 3.960 -0.000 0.000 0.229 79 G HA3 0.327 4.287 3.960 -0.000 0.000 0.229 79 G C -2.277 172.538 174.900 -0.141 0.000 1.380 79 G CA -0.825 44.085 45.100 -0.316 0.000 1.040 79 G HN 0.414 nan 8.290 nan 0.000 0.568 80 P HA 0.235 nan 4.420 nan 0.000 0.277 80 P C -0.326 176.915 177.300 -0.098 0.000 1.354 80 P CA -0.038 63.003 63.100 -0.098 0.000 0.891 80 P CB 0.890 32.512 31.700 -0.131 0.000 1.058 81 S N 4.467 120.127 115.700 -0.067 0.000 2.525 81 S HA 0.160 4.630 4.470 -0.000 0.000 0.285 81 S C 0.717 175.287 174.600 -0.049 0.000 1.283 81 S CA -0.094 58.072 58.200 -0.056 0.000 1.072 81 S CB -0.154 63.023 63.200 -0.038 0.000 0.867 81 S HN 0.392 nan 8.310 nan 0.000 0.492 82 M N 4.571 124.141 119.600 -0.050 0.000 2.144 82 M HA 0.238 4.718 4.480 -0.000 0.000 0.356 82 M C -0.047 176.236 176.300 -0.028 0.000 1.217 82 M CA -0.681 54.595 55.300 -0.040 0.000 1.087 82 M CB 0.716 33.290 32.600 -0.043 0.000 1.609 82 M HN 0.295 nan 8.290 nan 0.000 0.467 83 K N 3.756 124.143 120.400 -0.022 0.000 2.349 83 K HA 0.445 4.765 4.320 -0.000 0.000 0.288 83 K C -0.405 176.187 176.600 -0.014 0.000 1.058 83 K CA -0.096 56.181 56.287 -0.016 0.000 0.953 83 K CB 0.869 33.361 32.500 -0.012 0.000 0.997 83 K HN 0.585 nan 8.250 nan 0.000 0.477 84 R N 1.329 121.822 120.500 -0.012 0.000 2.869 84 R HA 0.565 4.905 4.340 -0.000 0.000 0.263 84 R C -1.128 175.167 176.300 -0.008 0.000 1.066 84 R CA -0.782 55.312 56.100 -0.010 0.000 0.960 84 R CB 1.021 31.314 30.300 -0.011 0.000 1.221 84 R HN 0.577 nan 8.270 nan 0.000 0.474 85 I N -0.834 119.732 120.570 -0.007 0.000 2.533 85 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 85 I C -0.960 175.154 176.117 -0.005 0.000 1.056 85 I CA -0.732 60.565 61.300 -0.006 0.000 1.057 85 I CB 1.987 39.985 38.000 -0.005 0.000 1.240 85 I HN 0.265 nan 8.210 nan 0.000 0.423 86 M N 7.212 126.809 119.600 -0.005 0.000 2.085 86 M HA 0.489 4.969 4.480 -0.000 0.000 0.309 86 M C -2.803 173.494 176.300 -0.004 0.000 0.947 86 M CA -2.409 52.888 55.300 -0.005 0.000 0.918 86 M CB 2.427 35.024 32.600 -0.006 0.000 1.504 86 M HN 0.436 nan 8.290 nan 0.000 0.420 87 P HA 0.300 nan 4.420 nan 0.000 0.280 87 P C -0.693 176.605 177.300 -0.003 0.000 1.300 87 P CA -0.067 63.032 63.100 -0.003 0.000 0.785 87 P CB 0.984 32.682 31.700 -0.003 0.000 0.874 88 R N 2.792 123.291 120.500 -0.003 0.000 2.603 88 R HA 0.683 5.023 4.340 -0.000 0.000 0.231 88 R C 0.349 176.648 176.300 -0.002 0.000 1.263 88 R CA -0.611 55.487 56.100 -0.003 0.000 1.102 88 R CB 0.457 30.755 30.300 -0.003 0.000 1.527 88 R HN 0.478 nan 8.270 nan 0.000 0.554 89 A N 0.805 123.624 122.820 -0.002 0.000 2.448 89 A HA 0.136 4.456 4.320 -0.000 0.000 0.239 89 A C -0.261 177.322 177.584 -0.002 0.000 1.080 89 A CA 0.449 52.485 52.037 -0.002 0.000 0.779 89 A CB -0.076 18.923 19.000 -0.002 0.000 1.026 89 A HN 0.819 nan 8.150 nan 0.000 0.499 90 K N -0.535 119.864 120.400 -0.002 0.000 3.349 90 K HA -0.227 4.093 4.320 -0.000 0.000 0.310 90 K C 0.777 177.376 176.600 -0.001 0.000 1.267 90 K CA 1.077 57.363 56.287 -0.001 0.000 0.920 90 K CB -2.120 30.379 32.500 -0.001 0.000 1.240 90 K HN 2.450 nan 8.250 nan 0.000 0.453 91 G N 0.697 109.496 108.800 -0.002 0.000 2.248 91 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 91 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 91 G C -0.371 174.528 174.900 -0.002 0.000 1.082 91 G CA 0.493 45.592 45.100 -0.002 0.000 0.863 91 G HN 0.326 nan 8.290 nan 0.000 0.495 92 R N -0.240 120.259 120.500 -0.002 0.000 2.494 92 R HA 0.717 5.057 4.340 -0.000 0.000 0.305 92 R C 0.265 176.563 176.300 -0.003 0.000 0.959 92 R CA 0.033 56.132 56.100 -0.002 0.000 0.864 92 R CB 1.841 32.140 30.300 -0.002 0.000 1.159 92 R HN 0.574 nan 8.270 nan 0.000 0.446 93 A N 2.814 125.632 122.820 -0.003 0.000 2.292 93 A HA 0.412 4.732 4.320 -0.000 0.000 0.319 93 A C -0.809 176.773 177.584 -0.004 0.000 1.206 93 A CA -0.663 51.372 52.037 -0.003 0.000 0.835 93 A CB 0.712 19.710 19.000 -0.003 0.000 1.164 93 A HN 0.649 nan 8.150 nan 0.000 0.505 94 D N -0.184 120.214 120.400 -0.004 0.000 2.478 94 D HA 0.528 5.168 4.640 -0.000 0.000 0.263 94 D C 1.175 177.472 176.300 -0.006 0.000 1.153 94 D CA -0.410 53.588 54.000 -0.005 0.000 1.038 94 D CB 0.850 41.647 40.800 -0.005 0.000 1.120 94 D HN 0.490 nan 8.370 nan 0.000 0.564 95 R N 0.362 120.859 120.500 -0.006 0.000 2.128 95 R HA 0.268 4.608 4.340 -0.000 0.000 0.211 95 R C 0.481 176.775 176.300 -0.009 0.000 1.067 95 R CA 0.082 56.177 56.100 -0.008 0.000 1.010 95 R CB -0.309 29.987 30.300 -0.008 0.000 0.922 95 R HN 0.601 nan 8.270 nan 0.000 0.457 96 I N 2.457 123.021 120.570 -0.010 0.000 4.936 96 I HA -0.226 3.944 4.170 -0.000 0.000 0.126 96 I C -1.272 174.837 176.117 -0.014 0.000 1.225 96 I CA -0.195 61.099 61.300 -0.012 0.000 2.654 96 I CB -0.029 37.965 38.000 -0.011 0.000 2.044 96 I HN 0.056 nan 8.210 nan 0.000 0.324 97 L N 6.914 128.127 121.223 -0.016 0.000 2.455 97 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 97 L C 0.851 177.706 176.870 -0.024 0.000 1.174 97 L CA 0.709 55.537 54.840 -0.020 0.000 0.869 97 L CB 0.639 42.686 42.059 -0.020 0.000 1.130 97 L HN 0.467 nan 8.230 nan 0.000 0.474 98 K N 4.824 125.207 120.400 -0.029 0.000 2.357 98 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 98 K C -0.035 176.536 176.600 -0.048 0.000 1.069 98 K CA -0.500 55.766 56.287 -0.035 0.000 0.994 98 K CB 0.949 33.430 32.500 -0.031 0.000 1.411 98 K HN 0.459 nan 8.250 nan 0.000 0.450 99 R N 0.541 121.012 120.500 -0.050 0.000 2.738 99 R HA 0.089 4.429 4.340 -0.000 0.000 0.268 99 R C 1.158 177.407 176.300 -0.085 0.000 1.062 99 R CA 0.272 56.334 56.100 -0.064 0.000 1.158 99 R CB 0.539 30.806 30.300 -0.054 0.000 1.046 99 R HN 0.615 nan 8.270 nan 0.000 0.493 100 T N -2.456 112.028 114.554 -0.118 0.000 2.602 100 T HA 0.676 5.026 4.350 -0.000 0.000 0.235 100 T C -0.372 174.220 174.700 -0.180 0.000 0.882 100 T CA -0.295 61.712 62.100 -0.155 0.000 1.123 100 T CB 1.272 70.015 68.868 -0.207 0.000 1.662 100 T HN 0.670 nan 8.240 nan 0.000 0.536 101 S N -0.703 114.839 115.700 -0.262 0.000 2.622 101 S HA 0.416 4.886 4.470 -0.000 0.000 0.275 101 S C -2.055 172.366 174.600 -0.298 0.000 1.112 101 S CA -1.043 57.010 58.200 -0.246 0.000 0.837 101 S CB 0.779 63.900 63.200 -0.132 0.000 1.082 101 S HN 0.932 nan 8.310 nan 0.000 0.456 102 H N 0.979 120.051 119.070 0.004 0.000 2.786 102 H HA 0.466 5.022 4.556 0.000 0.000 0.284 102 H C -0.933 174.379 175.328 -0.027 0.000 1.104 102 H CA -0.702 55.358 56.048 0.019 0.000 1.339 102 H CB 0.657 30.439 29.762 0.034 0.000 1.427 102 H HN 0.499 nan 8.280 nan 0.000 0.497 103 I N 3.335 123.960 120.570 0.091 0.000 2.389 103 I HA -0.016 4.154 4.170 -0.000 0.000 0.295 103 I C 0.639 176.710 176.117 -0.077 0.000 1.117 103 I CA 0.421 61.717 61.300 -0.007 0.000 1.317 103 I CB 0.136 38.140 38.000 0.007 0.000 1.431 103 I HN 0.314 nan 8.210 nan 0.000 0.521 104 T N 5.893 120.290 114.554 -0.261 0.000 2.767 104 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 104 T C -0.114 174.297 174.700 -0.481 0.000 0.973 104 T CA -0.526 61.300 62.100 -0.457 0.000 0.996 104 T CB 1.175 69.528 68.868 -0.858 0.000 0.927 104 T HN 0.158 nan 8.240 nan 0.000 0.456 105 V N 3.679 123.437 119.914 -0.261 0.000 2.789 105 V HA 0.650 4.770 4.120 -0.000 0.000 0.311 105 V C -0.661 175.388 176.094 -0.074 0.000 1.073 105 V CA -0.782 61.431 62.300 -0.144 0.000 0.921 105 V CB 2.297 34.077 31.823 -0.071 0.000 1.009 105 V HN 0.712 nan 8.190 nan 0.000 0.426 106 V N 4.333 124.240 119.914 -0.012 0.000 2.569 106 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 106 V C -0.684 175.430 176.094 0.033 0.000 1.044 106 V CA -0.652 61.664 62.300 0.027 0.000 0.874 106 V CB 2.011 33.881 31.823 0.078 0.000 1.002 106 V HN 0.645 nan 8.190 nan 0.000 0.424 107 V N 4.475 124.403 119.914 0.024 0.000 2.357 107 V HA 0.649 4.769 4.120 -0.000 0.000 0.281 107 V C 0.087 176.195 176.094 0.023 0.000 1.015 107 V CA 0.355 62.670 62.300 0.024 0.000 0.827 107 V CB 1.572 33.406 31.823 0.017 0.000 1.018 107 V HN 0.934 nan 8.190 nan 0.000 0.432 108 S N 3.266 118.982 115.700 0.026 0.000 2.623 108 S HA 0.323 4.793 4.470 -0.000 0.000 0.278 108 S C 1.057 175.668 174.600 0.019 0.000 1.148 108 S CA 0.435 58.649 58.200 0.023 0.000 1.028 108 S CB 1.434 64.650 63.200 0.026 0.000 1.145 108 S HN 1.044 nan 8.310 nan 0.000 0.523 109 D N -0.519 119.891 120.400 0.017 0.000 2.271 109 D HA 0.115 4.755 4.640 -0.000 0.000 0.206 109 D C 0.942 177.250 176.300 0.013 0.000 0.967 109 D CA 0.406 54.414 54.000 0.014 0.000 0.867 109 D CB 0.231 41.038 40.800 0.011 0.000 0.960 109 D HN 0.249 nan 8.370 nan 0.000 0.509 110 R N 0.000 120.508 120.500 0.014 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.108 56.100 0.013 0.000 0.921 110 R CB 0.000 30.307 30.300 0.011 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535