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 2i2v_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 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 E N 0.326 120.538 120.200 0.020 0.000 2.132 2 E HA 0.050 4.400 4.350 0.000 0.000 0.193 2 E C 0.066 176.681 176.600 0.025 0.000 0.951 2 E CA 1.154 57.570 56.400 0.027 0.000 0.843 2 E CB 0.133 29.854 29.700 0.034 0.000 0.807 2 E HN 0.910 nan 8.360 nan 0.000 0.467 3 T N 2.123 116.691 114.554 0.022 0.000 1.855 3 T HA -0.178 4.172 4.350 0.000 0.000 0.593 3 T C 0.258 174.969 174.700 0.019 0.000 0.914 3 T CA 0.320 62.431 62.100 0.020 0.000 3.154 3 T CB -1.556 67.322 68.868 0.016 0.000 1.819 3 T HN 0.217 nan 8.240 nan 0.000 0.373 4 I N 2.311 122.893 120.570 0.020 0.000 3.674 4 I HA 0.977 5.147 4.170 0.000 0.000 0.287 4 I C 0.145 176.262 176.117 -0.000 0.000 1.270 4 I CA -0.520 60.787 61.300 0.011 0.000 0.949 4 I CB 1.632 39.646 38.000 0.023 0.000 1.474 4 I HN 0.892 nan 8.210 nan 0.000 0.636 5 A N 1.319 124.128 122.820 -0.018 0.000 2.547 5 A HA 0.633 4.953 4.320 0.000 0.000 0.300 5 A C -1.191 176.370 177.584 -0.038 0.000 1.061 5 A CA -0.873 51.153 52.037 -0.019 0.000 0.808 5 A CB 0.887 19.877 19.000 -0.017 0.000 1.304 5 A HN 0.855 nan 8.150 nan 0.000 0.393 6 K N 1.632 122.022 120.400 -0.017 0.000 2.469 6 K HA 0.704 5.024 4.320 0.000 0.000 0.254 6 K C -1.559 175.079 176.600 0.064 0.000 0.939 6 K CA -0.829 55.449 56.287 -0.015 0.000 0.812 6 K CB 2.213 34.692 32.500 -0.034 0.000 1.301 6 K HN 0.764 nan 8.250 nan 0.000 0.433 7 H N 2.126 121.166 119.070 -0.049 0.000 2.762 7 H HA 0.383 4.939 4.556 0.000 0.000 0.310 7 H C -1.114 174.213 175.328 -0.002 0.000 1.004 7 H CA -0.634 55.403 56.048 -0.018 0.000 1.267 7 H CB 0.713 30.471 29.762 -0.007 0.000 1.437 7 H HN 0.600 nan 8.280 nan 0.000 0.498 8 R N 2.703 123.187 120.500 -0.028 0.000 2.532 8 R HA 0.273 4.613 4.340 0.000 0.000 0.272 8 R C -0.025 176.248 176.300 -0.046 0.000 1.032 8 R CA -0.739 55.206 56.100 -0.258 0.000 1.089 8 R CB 0.648 30.655 30.300 -0.487 0.000 1.098 8 R HN 0.814 nan 8.270 nan 0.000 0.526 9 H N -1.595 117.552 119.070 0.130 0.000 2.899 9 H HA -0.159 4.397 4.556 0.000 0.000 0.282 9 H C -0.489 174.794 175.328 -0.075 0.000 1.198 9 H CA 0.446 56.550 56.048 0.093 0.000 1.140 9 H CB -1.425 28.377 29.762 0.065 0.000 1.317 9 H HN 0.796 nan 8.280 nan 0.000 0.375 10 A N 1.894 124.598 122.820 -0.194 0.000 2.526 10 A HA 0.104 4.424 4.320 0.000 0.000 0.267 10 A C 1.128 178.687 177.584 -0.041 0.000 1.095 10 A CA -0.078 51.805 52.037 -0.257 0.000 0.775 10 A CB 0.165 18.985 19.000 -0.300 0.000 1.036 10 A HN 0.240 nan 8.150 nan 0.000 0.510 11 R N 2.946 123.466 120.500 0.033 0.000 4.510 11 R HA 0.066 4.406 4.340 0.000 0.000 0.170 11 R C 0.721 177.035 176.300 0.024 0.000 1.906 11 R CA 0.768 56.891 56.100 0.039 0.000 1.492 11 R CB -1.084 29.249 30.300 0.056 0.000 1.383 11 R HN 0.765 nan 8.270 nan 0.000 0.823 12 S N -1.111 114.591 115.700 0.002 0.000 3.517 12 S HA 0.264 4.734 4.470 0.000 0.000 0.173 12 S C 0.912 175.506 174.600 -0.011 0.000 0.785 12 S CA 0.775 58.975 58.200 0.000 0.000 0.932 12 S CB 0.322 63.521 63.200 -0.001 0.000 1.213 12 S HN 0.498 nan 8.310 nan 0.000 0.772 13 S N -0.195 115.489 115.700 -0.025 0.000 7.144 13 S HA 0.636 5.106 4.470 0.000 0.000 0.060 13 S C 0.633 175.205 174.600 -0.046 0.000 1.471 13 S CA 0.842 59.023 58.200 -0.032 0.000 1.045 13 S CB -0.048 63.141 63.200 -0.018 0.000 1.256 13 S HN 1.732 nan 8.310 nan 0.000 0.546 14 A N 1.487 124.289 122.820 -0.031 0.000 3.507 14 A HA 0.198 4.518 4.320 0.000 0.000 0.159 14 A C 1.595 179.172 177.584 -0.010 0.000 1.313 14 A CA 1.042 53.062 52.037 -0.028 0.000 1.300 14 A CB -1.390 17.587 19.000 -0.038 0.000 1.020 14 A HN 0.884 nan 8.150 nan 0.000 0.470 15 Q N 0.559 120.354 119.800 -0.009 0.000 2.364 15 Q HA 0.070 4.410 4.340 0.000 0.000 0.207 15 Q C 1.186 177.187 176.000 0.001 0.000 0.970 15 Q CA 1.654 57.457 55.803 -0.001 0.000 0.888 15 Q CB -0.236 28.501 28.738 -0.002 0.000 0.951 15 Q HN 0.608 nan 8.270 nan 0.000 0.469 16 K N 0.139 120.538 120.400 -0.001 0.000 2.426 16 K HA 0.083 4.403 4.320 0.000 0.000 0.193 16 K C 1.291 177.894 176.600 0.005 0.000 1.028 16 K CA 0.382 56.670 56.287 0.002 0.000 1.047 16 K CB 0.771 33.272 32.500 0.001 0.000 0.821 16 K HN 0.115 nan 8.250 nan 0.000 0.513 17 V N 1.145 121.061 119.914 0.003 0.000 2.721 17 V HA -0.060 4.060 4.120 0.000 0.000 0.236 17 V C 1.502 177.603 176.094 0.011 0.000 1.116 17 V CA 0.487 62.791 62.300 0.006 0.000 1.148 17 V CB -0.070 31.752 31.823 -0.001 0.000 0.886 17 V HN 0.267 nan 8.190 nan 0.000 0.490 18 R N 0.997 121.505 120.500 0.014 0.000 3.441 18 R HA 0.049 4.389 4.340 0.000 0.000 0.225 18 R C 0.992 177.304 176.300 0.021 0.000 1.756 18 R CA 0.587 56.702 56.100 0.024 0.000 1.504 18 R CB -0.285 30.035 30.300 0.033 0.000 1.183 18 R HN 0.450 nan 8.270 nan 0.000 0.567 19 L N -0.843 120.390 121.223 0.016 0.000 2.694 19 L HA 0.112 4.452 4.340 0.000 0.000 0.228 19 L C 1.658 178.538 176.870 0.017 0.000 1.048 19 L CA 0.400 55.249 54.840 0.015 0.000 0.887 19 L CB 0.551 42.618 42.059 0.012 0.000 1.265 19 L HN 0.065 nan 8.230 nan 0.000 0.492 20 V N -0.559 119.365 119.914 0.017 0.000 2.825 20 V HA 0.190 4.310 4.120 0.000 0.000 0.246 20 V C 2.341 178.446 176.094 0.018 0.000 1.068 20 V CA 1.251 63.562 62.300 0.018 0.000 1.088 20 V CB 0.376 32.209 31.823 0.017 0.000 0.733 20 V HN 0.394 nan 8.190 nan 0.000 0.468 21 A N 0.023 122.853 122.820 0.017 0.000 1.865 21 A HA -0.242 4.078 4.320 0.000 0.000 0.217 21 A C 1.888 179.487 177.584 0.024 0.000 1.191 21 A CA 2.119 54.166 52.037 0.016 0.000 0.623 21 A CB -0.879 18.130 19.000 0.015 0.000 0.826 21 A HN 0.584 nan 8.150 nan 0.000 0.444 22 D N -0.156 120.261 120.400 0.028 0.000 2.221 22 D HA -0.128 4.512 4.640 0.000 0.000 0.204 22 D C 1.770 178.086 176.300 0.025 0.000 0.982 22 D CA 0.681 54.700 54.000 0.031 0.000 0.857 22 D CB -0.324 40.493 40.800 0.028 0.000 0.934 22 D HN 0.450 nan 8.370 nan 0.000 0.475 23 L N 0.125 121.362 121.223 0.023 0.000 2.131 23 L HA -0.143 4.197 4.340 0.000 0.000 0.210 23 L C 2.089 178.972 176.870 0.022 0.000 1.092 23 L CA 0.668 55.521 54.840 0.022 0.000 0.759 23 L CB 0.003 42.076 42.059 0.023 0.000 0.903 23 L HN 0.043 nan 8.230 nan 0.000 0.435 24 I N -1.328 119.255 120.570 0.022 0.000 2.883 24 I HA -0.108 4.062 4.170 0.000 0.000 0.230 24 I C 1.007 177.138 176.117 0.023 0.000 1.052 24 I CA -0.255 61.058 61.300 0.020 0.000 1.434 24 I CB -0.095 37.915 38.000 0.016 0.000 1.269 24 I HN 0.043 nan 8.210 nan 0.000 0.436 25 R N 1.470 121.986 120.500 0.026 0.000 2.320 25 R HA -0.256 4.084 4.340 0.000 0.000 0.251 25 R C 0.719 177.037 176.300 0.030 0.000 1.070 25 R CA 0.646 56.767 56.100 0.035 0.000 1.050 25 R CB -0.985 29.341 30.300 0.043 0.000 2.797 25 R HN 0.881 nan 8.270 nan 0.000 0.479 26 G N 3.080 111.897 108.800 0.029 0.000 2.212 26 G HA2 -0.357 3.603 3.960 0.000 0.000 0.266 26 G HA3 -0.357 3.603 3.960 0.000 0.000 0.266 26 G C 0.211 175.122 174.900 0.019 0.000 0.978 26 G CA 0.660 45.775 45.100 0.025 0.000 0.632 26 G HN 0.576 nan 8.290 nan 0.000 0.537 27 K N 1.226 121.636 120.400 0.018 0.000 2.751 27 K HA 0.261 4.581 4.320 0.000 0.000 0.252 27 K C 1.007 177.615 176.600 0.013 0.000 1.277 27 K CA 0.051 56.346 56.287 0.014 0.000 1.226 27 K CB 0.106 32.614 32.500 0.014 0.000 1.658 27 K HN 0.377 nan 8.250 nan 0.000 0.303 28 K N -1.158 119.250 120.400 0.013 0.000 1.860 28 K HA -0.261 4.059 4.320 0.000 0.000 0.320 28 K C 0.857 177.465 176.600 0.013 0.000 1.716 28 K CA 1.322 57.616 56.287 0.012 0.000 0.609 28 K CB -1.174 31.332 32.500 0.010 0.000 0.915 28 K HN 0.218 nan 8.250 nan 0.000 0.766 29 V N -1.344 118.578 119.914 0.012 0.000 3.062 29 V HA -0.087 4.033 4.120 0.000 0.000 0.231 29 V C 1.794 177.896 176.094 0.014 0.000 1.632 29 V CA 1.245 63.553 62.300 0.012 0.000 1.115 29 V CB 0.375 32.204 31.823 0.011 0.000 1.041 29 V HN 0.802 nan 8.190 nan 0.000 0.443 30 S N -0.456 115.252 115.700 0.013 0.000 2.453 30 S HA -0.140 4.330 4.470 0.000 0.000 0.231 30 S C 1.662 176.272 174.600 0.017 0.000 1.005 30 S CA 1.333 59.542 58.200 0.015 0.000 0.949 30 S CB 0.083 63.290 63.200 0.011 0.000 0.774 30 S HN 0.437 nan 8.310 nan 0.000 0.510 31 Q N 1.618 121.427 119.800 0.015 0.000 2.274 31 Q HA 0.412 4.752 4.340 0.000 0.000 0.198 31 Q C 1.265 177.279 176.000 0.023 0.000 0.955 31 Q CA 1.070 56.882 55.803 0.015 0.000 0.859 31 Q CB -0.516 28.227 28.738 0.008 0.000 0.956 31 Q HN 0.600 nan 8.270 nan 0.000 0.516 32 A N 1.408 124.240 122.820 0.020 0.000 3.065 32 A HA 0.239 4.559 4.320 0.000 0.000 0.262 32 A C 0.897 178.495 177.584 0.024 0.000 1.901 32 A CA 0.470 52.520 52.037 0.021 0.000 1.475 32 A CB -1.053 17.957 19.000 0.017 0.000 0.984 32 A HN 0.446 nan 8.150 nan 0.000 0.618 33 L N -2.122 119.122 121.223 0.034 0.000 4.993 33 L HA 0.102 4.442 4.340 0.000 0.000 0.513 33 L C 0.495 177.401 176.870 0.060 0.000 0.786 33 L CA 0.479 55.340 54.840 0.035 0.000 2.129 33 L CB 0.093 42.168 42.059 0.026 0.000 2.129 33 L HN 0.306 nan 8.230 nan 0.000 0.597 34 D N 0.807 121.253 120.400 0.077 0.000 2.269 34 D HA 0.093 4.733 4.640 0.000 0.000 0.220 34 D C 2.244 178.659 176.300 0.191 0.000 0.962 34 D CA 1.629 55.712 54.000 0.138 0.000 0.884 34 D CB 0.079 40.931 40.800 0.087 0.000 1.023 34 D HN 0.382 nan 8.370 nan 0.000 0.484 35 I N 0.677 121.314 120.570 0.112 0.000 2.145 35 I HA -0.246 3.924 4.170 0.000 0.000 0.244 35 I C 2.123 178.315 176.117 0.125 0.000 1.075 35 I CA 1.162 62.529 61.300 0.111 0.000 1.332 35 I CB -1.428 36.607 38.000 0.059 0.000 1.033 35 I HN 0.003 nan 8.210 nan 0.000 0.410 36 L N 1.544 122.816 121.223 0.082 0.000 2.043 36 L HA -0.180 4.160 4.340 0.000 0.000 0.212 36 L C 2.681 179.571 176.870 0.034 0.000 1.075 36 L CA 2.658 57.528 54.840 0.049 0.000 0.752 36 L CB -2.391 39.686 42.059 0.030 0.000 0.891 36 L HN 0.472 nan 8.230 nan 0.000 0.432 37 T N -3.907 110.678 114.554 0.052 0.000 3.227 37 T HA -0.075 4.275 4.350 0.000 0.000 0.257 37 T C 0.875 175.396 174.700 -0.299 0.000 1.162 37 T CA 0.514 62.568 62.100 -0.077 0.000 1.051 37 T CB -0.379 68.465 68.868 -0.039 0.000 0.953 37 T HN 0.284 nan 8.240 nan 0.000 0.535 38 Y N 0.883 121.184 120.300 0.002 0.000 2.825 38 Y HA 0.220 4.770 4.550 0.000 0.000 0.259 38 Y C 0.586 176.487 175.900 0.003 0.000 1.113 38 Y CA -1.035 57.066 58.100 0.002 0.000 1.241 38 Y CB 0.531 38.992 38.460 0.002 0.000 1.331 38 Y HN 0.235 nan 8.280 nan 0.000 0.570 39 T N -1.316 113.292 114.554 0.090 0.000 2.801 39 T HA 0.260 4.610 4.350 0.000 0.000 0.306 39 T C -0.144 174.569 174.700 0.023 0.000 1.020 39 T CA -0.958 61.177 62.100 0.058 0.000 0.948 39 T CB -0.061 68.836 68.868 0.049 0.000 0.962 39 T HN 0.358 nan 8.240 nan 0.000 0.465 40 N N 2.804 121.516 118.700 0.020 0.000 2.971 40 N HA 0.288 5.028 4.740 0.000 0.000 0.294 40 N C -0.635 174.878 175.510 0.005 0.000 1.210 40 N CA -0.649 52.403 53.050 0.004 0.000 1.157 40 N CB 0.016 38.506 38.487 0.006 0.000 1.450 40 N HN 0.567 nan 8.380 nan 0.000 0.527 41 K N 0.291 120.693 120.400 0.003 0.000 2.543 41 K HA 0.119 4.439 4.320 0.000 0.000 0.255 41 K C 0.134 176.737 176.600 0.005 0.000 0.934 41 K CA -0.995 55.295 56.287 0.006 0.000 0.810 41 K CB 1.786 34.292 32.500 0.010 0.000 1.315 41 K HN -0.054 nan 8.250 nan 0.000 0.433 42 K N 2.104 122.507 120.400 0.006 0.000 2.107 42 K HA -0.221 4.099 4.320 0.000 0.000 0.211 42 K C 1.536 178.146 176.600 0.016 0.000 1.049 42 K CA 2.499 58.791 56.287 0.009 0.000 0.927 42 K CB -0.378 32.129 32.500 0.011 0.000 0.714 42 K HN 0.706 nan 8.250 nan 0.000 0.452 43 A N 0.203 123.032 122.820 0.016 0.000 2.019 43 A HA -0.011 4.309 4.320 0.000 0.000 0.219 43 A C 2.318 179.915 177.584 0.021 0.000 1.164 43 A CA 1.973 54.023 52.037 0.021 0.000 0.644 43 A CB -0.981 18.029 19.000 0.016 0.000 0.805 43 A HN 0.501 nan 8.150 nan 0.000 0.449 44 A N 0.153 122.982 122.820 0.015 0.000 1.834 44 A HA -0.090 4.230 4.320 0.000 0.000 0.216 44 A C 2.037 179.626 177.584 0.008 0.000 1.203 44 A CA 2.295 54.339 52.037 0.011 0.000 0.621 44 A CB -1.482 17.522 19.000 0.007 0.000 0.841 44 A HN 1.123 nan 8.150 nan 0.000 0.446 45 V N -2.150 117.765 119.914 0.001 0.000 3.504 45 V HA -0.009 4.111 4.120 0.000 0.000 0.273 45 V C 1.588 177.685 176.094 0.005 0.000 1.228 45 V CA 1.077 63.374 62.300 -0.005 0.000 1.189 45 V CB -0.778 31.036 31.823 -0.015 0.000 0.881 45 V HN 0.426 nan 8.190 nan 0.000 0.529 46 L N 0.621 121.859 121.223 0.025 0.000 2.467 46 L HA 0.234 4.574 4.340 0.000 0.000 0.213 46 L C 2.337 179.253 176.870 0.077 0.000 1.053 46 L CA 1.926 56.803 54.840 0.060 0.000 0.847 46 L CB 0.826 42.934 42.059 0.082 0.000 1.075 46 L HN 0.459 nan 8.230 nan 0.000 0.479 47 V N -3.058 116.885 119.914 0.048 0.000 3.125 47 V HA -0.000 4.120 4.120 0.000 0.000 0.249 47 V C 2.360 178.461 176.094 0.011 0.000 1.113 47 V CA 1.038 63.360 62.300 0.036 0.000 1.106 47 V CB -0.298 31.536 31.823 0.018 0.000 0.768 47 V HN 0.260 nan 8.190 nan 0.000 0.468 48 K N 1.368 121.771 120.400 0.006 0.000 2.009 48 K HA -0.175 4.145 4.320 0.000 0.000 0.210 48 K C 2.218 178.810 176.600 -0.013 0.000 1.049 48 K CA 2.139 58.424 56.287 -0.003 0.000 0.929 48 K CB -0.313 32.185 32.500 -0.004 0.000 0.714 48 K HN 0.490 nan 8.250 nan 0.000 0.440 49 K N 0.099 120.485 120.400 -0.022 0.000 2.152 49 K HA -0.117 4.203 4.320 0.000 0.000 0.206 49 K C 1.946 178.519 176.600 -0.046 0.000 1.048 49 K CA 1.456 57.717 56.287 -0.043 0.000 0.933 49 K CB -0.041 32.418 32.500 -0.068 0.000 0.721 49 K HN 0.022 nan 8.250 nan 0.000 0.447 50 V N 1.490 121.386 119.914 -0.030 0.000 2.358 50 V HA -0.227 3.893 4.120 0.000 0.000 0.246 50 V C 2.130 178.211 176.094 -0.022 0.000 1.047 50 V CA 1.334 63.623 62.300 -0.019 0.000 1.035 50 V CB -0.452 31.384 31.823 0.022 0.000 0.658 50 V HN 0.240 nan 8.190 nan 0.000 0.452 51 L N 1.647 122.859 121.223 -0.018 0.000 1.948 51 L HA -0.138 4.202 4.340 0.000 0.000 0.212 51 L C 1.781 178.643 176.870 -0.014 0.000 1.074 51 L CA 1.867 56.697 54.840 -0.017 0.000 0.753 51 L CB -0.940 41.113 42.059 -0.010 0.000 0.888 51 L HN 0.627 nan 8.230 nan 0.000 0.432 52 E N -0.515 119.677 120.200 -0.013 0.000 1.800 52 E HA 0.079 4.429 4.350 0.000 0.000 0.262 52 E C 0.402 176.991 176.600 -0.019 0.000 1.219 52 E CA 0.703 57.096 56.400 -0.012 0.000 1.051 52 E CB -0.006 29.688 29.700 -0.011 0.000 1.074 52 E HN 0.431 nan 8.360 nan 0.000 0.433 53 S N 1.700 117.391 115.700 -0.015 0.000 3.294 53 S HA 0.037 4.507 4.470 0.000 0.000 0.195 53 S C 1.537 176.133 174.600 -0.007 0.000 0.943 53 S CA 0.546 58.736 58.200 -0.018 0.000 1.266 53 S CB -0.904 62.279 63.200 -0.028 0.000 1.152 53 S HN 0.430 nan 8.310 nan 0.000 0.386 54 A N 1.849 124.665 122.820 -0.008 0.000 1.877 54 A HA 0.103 4.423 4.320 0.000 0.000 0.216 54 A C 1.829 179.417 177.584 0.006 0.000 1.186 54 A CA 1.868 53.903 52.037 -0.002 0.000 0.620 54 A CB -0.835 18.160 19.000 -0.009 0.000 0.822 54 A HN 0.519 nan 8.150 nan 0.000 0.443 55 I N 0.209 120.782 120.570 0.004 0.000 2.113 55 I HA -0.217 3.953 4.170 0.000 0.000 0.238 55 I C 2.801 178.927 176.117 0.016 0.000 1.070 55 I CA 1.480 62.785 61.300 0.009 0.000 1.332 55 I CB -0.660 37.344 38.000 0.007 0.000 1.044 55 I HN 0.293 nan 8.210 nan 0.000 0.402 56 A N -0.521 122.306 122.820 0.012 0.000 2.234 56 A HA -0.194 4.126 4.320 0.000 0.000 0.216 56 A C 1.957 179.565 177.584 0.039 0.000 1.167 56 A CA 1.963 54.011 52.037 0.019 0.000 0.698 56 A CB -1.016 17.983 19.000 -0.001 0.000 0.779 56 A HN 0.640 nan 8.150 nan 0.000 0.475 57 N N -1.082 117.638 118.700 0.034 0.000 2.414 57 N HA 0.182 4.922 4.740 0.000 0.000 0.177 57 N C 1.606 177.141 175.510 0.041 0.000 1.062 57 N CA 0.554 53.632 53.050 0.046 0.000 0.890 57 N CB 0.044 38.548 38.487 0.028 0.000 1.070 57 N HN 0.401 nan 8.380 nan 0.000 0.454 58 A N 0.700 123.538 122.820 0.029 0.000 2.206 58 A HA 0.005 4.325 4.320 0.000 0.000 0.211 58 A C 1.609 179.206 177.584 0.022 0.000 1.158 58 A CA 0.871 52.920 52.037 0.021 0.000 0.761 58 A CB 0.074 19.084 19.000 0.016 0.000 0.801 58 A HN 0.129 nan 8.150 nan 0.000 0.473 59 E N -0.551 119.672 120.200 0.038 0.000 2.068 59 E HA -0.006 4.344 4.350 0.000 0.000 0.201 59 E C 0.609 177.241 176.600 0.054 0.000 0.947 59 E CA 0.155 56.581 56.400 0.044 0.000 0.909 59 E CB -0.820 28.914 29.700 0.057 0.000 1.015 59 E HN 0.603 nan 8.360 nan 0.000 0.484 60 H N 2.216 121.285 119.070 -0.002 0.000 3.680 60 H HA 0.145 4.701 4.556 0.000 0.000 0.204 60 H C -0.212 175.115 175.328 -0.002 0.000 1.738 60 H CA 0.711 56.758 56.048 -0.002 0.000 1.409 60 H CB -0.878 28.882 29.762 -0.003 0.000 1.730 60 H HN 0.288 nan 8.280 nan 0.000 0.684 61 N N -0.066 118.584 118.700 -0.083 0.000 3.347 61 N HA -0.122 4.618 4.740 0.000 0.000 0.382 61 N C -1.341 174.145 175.510 -0.041 0.000 1.160 61 N CA -0.758 52.257 53.050 -0.059 0.000 0.808 61 N CB 0.094 38.595 38.487 0.023 0.000 2.806 61 N HN 0.248 nan 8.380 nan 0.000 0.394 62 D N 2.126 122.518 120.400 -0.013 0.000 2.502 62 D HA 0.170 4.810 4.640 0.000 0.000 0.249 62 D C 1.148 177.444 176.300 -0.008 0.000 1.188 62 D CA 1.537 55.532 54.000 -0.008 0.000 0.890 62 D CB -0.260 40.541 40.800 0.003 0.000 1.140 62 D HN 0.751 nan 8.370 nan 0.000 0.505 63 G N 2.169 110.961 108.800 -0.013 0.000 2.564 63 G HA2 0.039 3.999 3.960 0.000 0.000 0.309 63 G HA3 0.039 3.999 3.960 0.000 0.000 0.309 63 G C 0.019 174.915 174.900 -0.007 0.000 1.320 63 G CA 0.861 45.956 45.100 -0.009 0.000 0.941 63 G HN 1.136 nan 8.290 nan 0.000 0.543 64 A N -2.370 120.449 122.820 -0.001 0.000 2.799 64 A HA 0.673 4.993 4.320 0.000 0.000 0.308 64 A C -0.129 177.459 177.584 0.006 0.000 1.108 64 A CA 1.116 53.156 52.037 0.004 0.000 0.600 64 A CB 0.114 19.116 19.000 0.002 0.000 1.452 64 A HN 2.746 nan 8.150 nan 0.000 0.617 65 D N -0.856 119.549 120.400 0.008 0.000 4.693 65 D HA -0.117 4.523 4.640 0.000 0.000 0.242 65 D C 0.714 177.020 176.300 0.009 0.000 1.084 65 D CA 0.860 54.865 54.000 0.008 0.000 1.227 65 D CB -0.668 40.135 40.800 0.006 0.000 0.779 65 D HN 1.571 nan 8.370 nan 0.000 0.380 66 I N 0.315 120.891 120.570 0.010 0.000 2.315 66 I HA -0.075 4.095 4.170 0.000 0.000 0.248 66 I C 1.577 177.700 176.117 0.009 0.000 1.117 66 I CA 1.311 62.617 61.300 0.010 0.000 1.404 66 I CB -0.798 37.208 38.000 0.011 0.000 1.071 66 I HN 0.387 nan 8.210 nan 0.000 0.419 67 D N 2.349 122.754 120.400 0.008 0.000 2.397 67 D HA -0.196 4.444 4.640 0.000 0.000 0.219 67 D C -0.029 176.276 176.300 0.007 0.000 0.975 67 D CA 1.439 55.443 54.000 0.008 0.000 0.940 67 D CB -0.033 40.770 40.800 0.007 0.000 0.884 67 D HN 0.741 nan 8.370 nan 0.000 0.505 68 D N -0.698 119.707 120.400 0.008 0.000 2.819 68 D HA 0.153 4.793 4.640 0.000 0.000 0.326 68 D C -0.468 175.837 176.300 0.009 0.000 1.408 68 D CA -0.489 53.515 54.000 0.007 0.000 0.811 68 D CB -0.250 40.554 40.800 0.006 0.000 1.148 68 D HN -0.083 nan 8.370 nan 0.000 0.457 69 L N 0.801 122.030 121.223 0.009 0.000 2.307 69 L HA 0.448 4.788 4.340 0.000 0.000 0.284 69 L C 0.128 177.005 176.870 0.011 0.000 1.023 69 L CA -0.306 54.540 54.840 0.011 0.000 0.810 69 L CB 1.483 43.548 42.059 0.010 0.000 1.231 69 L HN -0.072 nan 8.230 nan 0.000 0.423 70 K N 2.018 122.426 120.400 0.013 0.000 2.259 70 K HA 0.473 4.793 4.320 0.000 0.000 0.252 70 K C -0.888 175.722 176.600 0.017 0.000 0.936 70 K CA -0.904 55.392 56.287 0.014 0.000 0.810 70 K CB 2.851 35.360 32.500 0.015 0.000 1.143 70 K HN 0.270 nan 8.250 nan 0.000 0.427 71 V N 4.811 124.735 119.914 0.017 0.000 2.223 71 V HA -0.052 4.068 4.120 0.000 0.000 0.249 71 V C 1.257 177.368 176.094 0.029 0.000 1.233 71 V CA 0.296 62.607 62.300 0.018 0.000 1.131 71 V CB -0.998 30.832 31.823 0.012 0.000 1.298 71 V HN 0.996 nan 8.190 nan 0.000 0.498 72 T N 3.783 118.357 114.554 0.034 0.000 2.505 72 T HA -0.158 4.192 4.350 0.000 0.000 0.259 72 T C 0.771 175.511 174.700 0.067 0.000 1.158 72 T CA 1.147 63.274 62.100 0.045 0.000 1.190 72 T CB -0.220 68.675 68.868 0.046 0.000 0.864 72 T HN 0.498 nan 8.240 nan 0.000 0.413 73 K N 1.552 122.009 120.400 0.095 0.000 2.244 73 K HA 0.737 5.057 4.320 0.000 0.000 0.260 73 K C -0.927 175.769 176.600 0.159 0.000 0.951 73 K CA -1.120 55.269 56.287 0.170 0.000 0.826 73 K CB 1.831 34.478 32.500 0.247 0.000 1.108 73 K HN 0.520 nan 8.250 nan 0.000 0.433 74 I N 3.568 124.254 120.570 0.193 0.000 2.607 74 I HA 0.584 4.754 4.170 0.000 0.000 0.290 74 I C -1.390 174.842 176.117 0.191 0.000 1.129 74 I CA -0.583 60.733 61.300 0.027 0.000 1.042 74 I CB 1.003 39.002 38.000 -0.001 0.000 1.242 74 I HN 0.607 nan 8.210 nan 0.000 0.421 75 F N 5.726 125.687 119.950 0.017 0.000 3.918 75 F HA 0.904 5.431 4.527 0.000 0.000 0.324 75 F C -0.757 175.052 175.800 0.014 0.000 1.247 75 F CA -0.800 57.208 58.000 0.013 0.000 0.926 75 F CB 0.467 39.473 39.000 0.010 0.000 1.731 75 F HN 0.435 nan 8.300 nan 0.000 0.512 76 V N 0.732 120.837 119.914 0.317 0.000 2.700 76 V HA 0.332 4.452 4.120 0.000 0.000 0.246 76 V C -2.432 173.761 176.094 0.165 0.000 1.817 76 V CA -0.586 61.804 62.300 0.151 0.000 0.832 76 V CB 1.429 33.279 31.823 0.045 0.000 1.340 76 V HN 0.892 nan 8.190 nan 0.000 0.479 77 D N 3.904 124.374 120.400 0.117 0.000 2.342 77 D HA 0.459 5.099 4.640 0.000 0.000 0.243 77 D C -0.331 175.894 176.300 -0.125 0.000 1.019 77 D CA -0.343 53.675 54.000 0.029 0.000 0.864 77 D CB 2.178 43.021 40.800 0.073 0.000 1.315 77 D HN 0.729 nan 8.370 nan 0.000 0.468 78 E N 0.394 120.522 120.200 -0.120 0.000 2.585 78 E HA 0.326 4.676 4.350 0.000 0.000 0.252 78 E C 0.389 176.797 176.600 -0.320 0.000 0.981 78 E CA 0.182 56.478 56.400 -0.172 0.000 0.943 78 E CB 0.594 30.232 29.700 -0.103 0.000 0.923 78 E HN 0.407 nan 8.360 nan 0.000 0.486 79 G N 4.009 112.551 108.800 -0.429 0.000 2.521 79 G HA2 0.372 4.332 3.960 0.000 0.000 0.323 79 G HA3 0.372 4.332 3.960 0.000 0.000 0.323 79 G C -2.508 172.240 174.900 -0.252 0.000 1.211 79 G CA -1.489 43.248 45.100 -0.605 0.000 0.979 79 G HN 0.293 nan 8.290 nan 0.000 0.490 80 P HA 0.095 nan 4.420 nan 0.000 0.261 80 P C -0.306 176.984 177.300 -0.016 0.000 1.183 80 P CA 0.324 63.405 63.100 -0.031 0.000 0.761 80 P CB 0.590 32.324 31.700 0.057 0.000 0.785 81 S N 4.086 119.777 115.700 -0.015 0.000 2.499 81 S HA 0.385 4.855 4.470 0.000 0.000 0.279 81 S C 0.301 174.906 174.600 0.009 0.000 1.219 81 S CA -0.726 57.468 58.200 -0.009 0.000 1.062 81 S CB 0.499 63.690 63.200 -0.016 0.000 0.978 81 S HN 0.351 nan 8.310 nan 0.000 0.489 82 M N 3.941 123.549 119.600 0.013 0.000 2.383 82 M HA 0.156 4.636 4.480 0.000 0.000 0.337 82 M C -0.014 176.292 176.300 0.010 0.000 1.422 82 M CA -0.346 54.965 55.300 0.017 0.000 1.333 82 M CB 0.001 32.614 32.600 0.021 0.000 1.488 82 M HN 0.328 nan 8.290 nan 0.000 0.454 83 K N 3.205 123.611 120.400 0.009 0.000 2.484 83 K HA 0.204 4.524 4.320 0.000 0.000 0.280 83 K C -0.058 176.546 176.600 0.006 0.000 1.013 83 K CA 0.333 56.624 56.287 0.006 0.000 1.029 83 K CB 0.776 33.280 32.500 0.006 0.000 0.902 83 K HN 0.580 nan 8.250 nan 0.000 0.481 84 R N 1.229 121.732 120.500 0.005 0.000 3.145 84 R HA 0.647 4.987 4.340 0.000 0.000 0.253 84 R C -0.900 175.402 176.300 0.003 0.000 1.289 84 R CA -0.684 55.419 56.100 0.004 0.000 1.030 84 R CB 1.268 31.571 30.300 0.005 0.000 1.387 84 R HN 0.589 nan 8.270 nan 0.000 0.466 85 I N 1.303 121.875 120.570 0.003 0.000 2.685 85 I HA 0.350 4.520 4.170 0.000 0.000 0.289 85 I C -1.346 174.773 176.117 0.002 0.000 1.292 85 I CA -0.410 60.891 61.300 0.002 0.000 1.050 85 I CB 2.227 40.228 38.000 0.002 0.000 1.301 85 I HN 0.485 nan 8.210 nan 0.000 0.425 86 M N 8.285 127.886 119.600 0.002 0.000 2.181 86 M HA 0.523 5.003 4.480 0.000 0.000 0.323 86 M C -2.615 173.686 176.300 0.001 0.000 1.004 86 M CA -1.542 53.759 55.300 0.002 0.000 0.941 86 M CB 2.182 34.782 32.600 0.001 0.000 1.579 86 M HN 0.099 nan 8.290 nan 0.000 0.427 87 P HA 0.123 nan 4.420 nan 0.000 0.263 87 P C -0.598 176.702 177.300 0.001 0.000 1.276 87 P CA 0.024 63.124 63.100 0.001 0.000 0.986 87 P CB 0.331 32.032 31.700 0.001 0.000 1.105 88 R N 3.701 124.202 120.500 0.001 0.000 0.595 88 R HA 0.566 4.906 4.340 0.000 0.000 0.044 88 R C 0.186 176.486 176.300 0.001 0.000 0.435 88 R CA 0.471 56.572 56.100 0.001 0.000 2.175 88 R CB -0.549 29.751 30.300 0.000 0.000 0.479 88 R HN 0.389 nan 8.270 nan 0.000 0.808 89 A N -0.714 122.106 122.820 0.000 0.000 2.455 89 A HA 0.547 4.867 4.320 0.000 0.000 0.300 89 A C -1.216 176.368 177.584 0.000 0.000 1.040 89 A CA -0.486 51.551 52.037 0.000 0.000 0.697 89 A CB 1.165 20.165 19.000 0.000 0.000 1.265 89 A HN 0.552 nan 8.150 nan 0.000 0.407 90 K N 1.059 121.459 120.400 0.000 0.000 3.203 90 K HA -0.159 4.161 4.320 0.000 0.000 0.270 90 K C 0.963 177.564 176.600 0.000 0.000 1.132 90 K CA 1.006 57.294 56.287 0.000 0.000 0.794 90 K CB -1.773 30.728 32.500 0.000 0.000 1.270 90 K HN 2.535 nan 8.250 nan 0.000 0.491 91 G N -0.032 108.768 108.800 0.000 0.000 2.220 91 G HA2 -0.400 3.560 3.960 0.000 0.000 0.269 91 G HA3 -0.400 3.560 3.960 0.000 0.000 0.269 91 G C 0.136 175.037 174.900 0.001 0.000 0.977 91 G CA 0.909 46.009 45.100 0.001 0.000 0.634 91 G HN 0.429 nan 8.290 nan 0.000 0.539 92 R N 0.592 121.092 120.500 0.000 0.000 2.490 92 R HA 0.648 4.988 4.340 0.000 0.000 0.280 92 R C 0.434 176.734 176.300 0.001 0.000 1.077 92 R CA 0.434 56.535 56.100 0.000 0.000 1.065 92 R CB 1.083 31.383 30.300 0.000 0.000 1.003 92 R HN 0.537 nan 8.270 nan 0.000 0.470 93 A N 2.079 124.899 122.820 0.001 0.000 2.386 93 A HA 0.589 4.909 4.320 0.000 0.000 0.308 93 A C -1.241 176.343 177.584 0.001 0.000 1.128 93 A CA -0.772 51.265 52.037 0.001 0.000 0.789 93 A CB 1.517 20.518 19.000 0.001 0.000 1.325 93 A HN 0.618 nan 8.150 nan 0.000 0.437 94 D N -0.661 119.739 120.400 0.001 0.000 2.857 94 D HA 0.356 4.996 4.640 0.000 0.000 0.227 94 D C 0.743 177.043 176.300 0.001 0.000 1.192 94 D CA -0.534 53.466 54.000 0.000 0.000 0.857 94 D CB 2.256 43.056 40.800 0.000 0.000 1.645 94 D HN 0.507 nan 8.370 nan 0.000 0.482 95 R N 1.672 122.172 120.500 0.000 0.000 2.119 95 R HA -0.140 4.200 4.340 0.000 0.000 0.246 95 R C 0.674 176.974 176.300 0.001 0.000 1.146 95 R CA 0.924 57.024 56.100 0.000 0.000 0.962 95 R CB -0.703 29.597 30.300 -0.000 0.000 0.863 95 R HN 0.633 nan 8.270 nan 0.000 0.442 96 I N 0.416 120.986 120.570 0.000 0.000 6.313 96 I HA -0.230 3.940 4.170 0.000 0.000 0.126 96 I C -1.465 174.652 176.117 0.000 0.000 1.413 96 I CA 0.429 61.729 61.300 0.000 0.000 2.511 96 I CB 0.107 38.107 38.000 0.001 0.000 2.664 96 I HN 0.036 nan 8.210 nan 0.000 0.292 97 L N 8.625 129.847 121.223 -0.001 0.000 2.289 97 L HA 0.400 4.740 4.340 0.000 0.000 0.285 97 L C 0.623 177.492 176.870 -0.002 0.000 1.049 97 L CA -0.224 54.615 54.840 -0.002 0.000 0.804 97 L CB 1.244 43.300 42.059 -0.006 0.000 1.195 97 L HN 0.527 nan 8.230 nan 0.000 0.428 98 K N 4.391 124.792 120.400 0.000 0.000 2.290 98 K HA 0.299 4.619 4.320 0.000 0.000 0.250 98 K C -0.075 176.523 176.600 -0.002 0.000 1.092 98 K CA -0.718 55.570 56.287 0.002 0.000 1.006 98 K CB 0.861 33.367 32.500 0.009 0.000 1.549 98 K HN 0.378 nan 8.250 nan 0.000 0.436 99 R N 1.390 121.883 120.500 -0.011 0.000 2.734 99 R HA 0.094 4.434 4.340 0.000 0.000 0.266 99 R C 0.745 177.028 176.300 -0.028 0.000 1.044 99 R CA 0.434 56.519 56.100 -0.025 0.000 1.128 99 R CB 0.526 30.808 30.300 -0.029 0.000 1.010 99 R HN 0.650 nan 8.270 nan 0.000 0.461 100 T N -2.568 111.952 114.554 -0.057 0.000 2.843 100 T HA 0.618 4.968 4.350 0.000 0.000 0.302 100 T C -0.570 174.040 174.700 -0.150 0.000 1.232 100 T CA -0.849 61.210 62.100 -0.069 0.000 1.009 100 T CB 1.889 70.739 68.868 -0.029 0.000 1.254 100 T HN 0.564 nan 8.240 nan 0.000 0.504 101 S N -0.010 115.596 115.700 -0.156 0.000 2.651 101 S HA 0.672 5.142 4.470 0.000 0.000 0.279 101 S C -1.637 172.895 174.600 -0.112 0.000 1.148 101 S CA -1.054 57.020 58.200 -0.210 0.000 0.837 101 S CB 1.223 64.358 63.200 -0.109 0.000 1.138 101 S HN 0.881 nan 8.310 nan 0.000 0.478 102 H N 0.876 119.867 119.070 -0.131 0.000 2.736 102 H HA 0.485 5.041 4.556 0.000 0.000 0.271 102 H C -0.573 174.695 175.328 -0.101 0.000 1.184 102 H CA -0.998 54.967 56.048 -0.139 0.000 1.378 102 H CB -0.047 29.656 29.762 -0.099 0.000 1.428 102 H HN 0.514 nan 8.280 nan 0.000 0.500 103 I N 2.297 122.859 120.570 -0.013 0.000 2.556 103 I HA 0.103 4.273 4.170 0.000 0.000 0.284 103 I C 0.298 176.338 176.117 -0.130 0.000 1.114 103 I CA 0.447 61.711 61.300 -0.060 0.000 1.418 103 I CB 0.573 38.565 38.000 -0.014 0.000 1.394 103 I HN 0.297 nan 8.210 nan 0.000 0.552 104 T N 5.838 120.181 114.554 -0.352 0.000 2.890 104 T HA 0.427 4.777 4.350 0.000 0.000 0.295 104 T C -0.306 174.054 174.700 -0.567 0.000 0.993 104 T CA -0.429 61.366 62.100 -0.509 0.000 0.979 104 T CB 1.668 70.043 68.868 -0.822 0.000 0.967 104 T HN 0.208 nan 8.240 nan 0.000 0.441 105 V N 3.749 123.495 119.914 -0.279 0.000 2.483 105 V HA 0.620 4.740 4.120 0.000 0.000 0.295 105 V C -0.305 175.723 176.094 -0.110 0.000 1.035 105 V CA -0.703 61.490 62.300 -0.179 0.000 0.896 105 V CB 1.959 33.728 31.823 -0.090 0.000 0.986 105 V HN 0.699 nan 8.190 nan 0.000 0.447 106 V N 5.122 125.002 119.914 -0.056 0.000 2.380 106 V HA 0.311 4.431 4.120 0.000 0.000 0.272 106 V C -0.214 175.890 176.094 0.017 0.000 1.011 106 V CA -0.474 61.829 62.300 0.005 0.000 0.826 106 V CB 1.504 33.366 31.823 0.066 0.000 1.040 106 V HN 0.626 nan 8.190 nan 0.000 0.441 107 V N 4.345 124.265 119.914 0.010 0.000 2.644 107 V HA 0.825 4.945 4.120 0.000 0.000 0.295 107 V C 0.241 176.346 176.094 0.018 0.000 1.053 107 V CA 0.689 62.997 62.300 0.013 0.000 0.987 107 V CB 2.035 33.862 31.823 0.008 0.000 1.006 107 V HN 0.913 nan 8.190 nan 0.000 0.472 108 S N 3.042 118.753 115.700 0.019 0.000 2.998 108 S HA 0.527 4.997 4.470 0.000 0.000 0.321 108 S C -0.321 174.288 174.600 0.015 0.000 1.171 108 S CA -0.111 58.100 58.200 0.018 0.000 0.882 108 S CB 1.646 64.860 63.200 0.022 0.000 1.301 108 S HN 0.881 nan 8.310 nan 0.000 0.629 109 D N 0.037 120.445 120.400 0.014 0.000 2.995 109 D HA 0.260 4.900 4.640 0.000 0.000 0.289 109 D C 0.730 177.037 176.300 0.011 0.000 1.116 109 D CA 0.037 54.044 54.000 0.011 0.000 0.994 109 D CB 0.184 40.990 40.800 0.009 0.000 1.209 109 D HN 0.253 nan 8.370 nan 0.000 0.458 110 R N 0.000 120.507 120.500 0.012 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.012 0.000 0.921 110 R CB 0.000 30.306 30.300 0.010 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535