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 2x9u_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 2.108 122.229 120.200 -0.131 0.000 2.413 2 E HA 0.908 5.258 4.350 0.000 0.000 0.277 2 E C -1.798 174.608 176.600 -0.324 0.000 0.958 2 E CA -1.324 54.966 56.400 -0.183 0.000 0.779 2 E CB 1.992 31.604 29.700 -0.147 0.000 1.278 2 E HN 0.899 nan 8.360 nan 0.000 0.456 3 A N 1.678 124.324 122.820 -0.289 0.000 2.374 3 A HA 0.589 4.909 4.320 0.000 0.000 0.305 3 A C -0.690 176.773 177.584 -0.201 0.000 1.053 3 A CA -0.796 51.045 52.037 -0.325 0.000 0.726 3 A CB 1.359 20.226 19.000 -0.222 0.000 1.229 3 A HN 0.682 nan 8.150 nan 0.000 0.431 4 K N 1.090 121.392 120.400 -0.163 0.000 2.303 4 K HA 0.912 5.232 4.320 0.000 0.000 0.233 4 K C 0.088 176.633 176.600 -0.091 0.000 1.046 4 K CA -0.067 56.142 56.287 -0.129 0.000 0.895 4 K CB 1.973 34.406 32.500 -0.112 0.000 1.220 4 K HN 0.796 nan 8.250 nan 0.000 0.470 5 A N 0.367 123.129 122.820 -0.096 0.000 1.714 5 A HA 0.434 4.754 4.320 0.000 0.000 0.158 5 A C -0.505 177.039 177.584 -0.066 0.000 1.763 5 A CA 0.020 52.016 52.037 -0.068 0.000 1.419 5 A CB 0.074 19.034 19.000 -0.067 0.000 1.113 5 A HN 0.792 nan 8.150 nan 0.000 0.895 6 I N -0.862 119.660 120.570 -0.081 0.000 7.439 6 I HA -0.074 4.096 4.170 0.000 0.000 0.126 6 I C -0.198 175.888 176.117 -0.051 0.000 1.840 6 I CA 0.224 61.480 61.300 -0.073 0.000 2.037 6 I CB -1.210 36.742 38.000 -0.080 0.000 3.653 6 I HN 0.801 nan 8.210 nan 0.000 0.169 7 A N 7.640 130.440 122.820 -0.033 0.000 2.294 7 A HA 0.673 4.993 4.320 0.000 0.000 0.316 7 A C 0.305 177.883 177.584 -0.010 0.000 1.359 7 A CA -0.538 51.494 52.037 -0.007 0.000 0.956 7 A CB 0.438 19.444 19.000 0.010 0.000 1.155 7 A HN 0.478 nan 8.150 nan 0.000 0.544 8 R N 1.892 122.378 120.500 -0.022 0.000 2.340 8 R HA 0.281 4.621 4.340 0.000 0.000 0.300 8 R C -0.687 175.696 176.300 0.138 0.000 1.069 8 R CA -0.041 56.002 56.100 -0.095 0.000 0.984 8 R CB -0.148 30.062 30.300 -0.150 0.000 1.003 8 R HN 0.796 nan 8.270 nan 0.000 0.459 9 Y N -0.462 120.049 120.300 0.352 0.000 4.272 9 Y HA -0.325 4.225 4.550 0.000 0.000 0.232 9 Y C 1.602 177.489 175.900 -0.022 0.000 1.149 9 Y CA 0.369 58.544 58.100 0.124 0.000 1.961 9 Y CB -2.402 36.112 38.460 0.090 0.000 1.611 9 Y HN 0.400 nan 8.280 nan 0.000 0.682 10 V N -0.350 119.552 119.914 -0.021 0.000 2.236 10 V HA -0.380 3.740 4.120 0.000 0.000 0.255 10 V C 1.977 177.916 176.094 -0.259 0.000 1.068 10 V CA 2.569 64.738 62.300 -0.219 0.000 1.044 10 V CB -0.339 31.253 31.823 -0.385 0.000 0.653 10 V HN 0.653 nan 8.190 nan 0.000 0.448 11 R N -0.662 119.728 120.500 -0.184 0.000 2.887 11 R HA -0.041 4.299 4.340 0.000 0.000 0.270 11 R C -0.949 175.277 176.300 -0.123 0.000 1.066 11 R CA 0.654 56.684 56.100 -0.118 0.000 0.682 11 R CB -1.399 28.861 30.300 -0.067 0.000 1.409 11 R HN 0.617 nan 8.270 nan 0.000 0.370 12 I N -0.515 119.986 120.570 -0.114 0.000 2.787 12 I HA 0.268 4.438 4.170 0.000 0.000 0.294 12 I C -0.366 175.731 176.117 -0.034 0.000 1.365 12 I CA -0.444 60.834 61.300 -0.036 0.000 1.029 12 I CB 2.172 40.172 38.000 -0.001 0.000 1.313 12 I HN 0.181 nan 8.210 nan 0.000 0.431 13 S N 7.413 123.109 115.700 -0.006 0.000 2.515 13 S HA 0.251 4.721 4.470 0.000 0.000 0.285 13 S C -1.698 172.895 174.600 -0.011 0.000 1.265 13 S CA -0.696 57.496 58.200 -0.014 0.000 1.079 13 S CB 0.863 64.062 63.200 -0.002 0.000 0.877 13 S HN 0.536 nan 8.310 nan 0.000 0.493 14 P HA -0.227 nan 4.420 nan 0.000 0.216 14 P C 1.572 178.873 177.300 0.002 0.000 1.167 14 P CA 1.449 64.536 63.100 -0.021 0.000 0.933 14 P CB -0.029 31.648 31.700 -0.038 0.000 0.793 15 R N 0.202 120.702 120.500 0.000 0.000 2.165 15 R HA -0.253 4.087 4.340 0.000 0.000 0.254 15 R C 1.994 178.306 176.300 0.019 0.000 1.153 15 R CA 2.246 58.351 56.100 0.009 0.000 0.971 15 R CB -0.465 29.838 30.300 0.005 0.000 0.878 15 R HN 0.164 nan 8.270 nan 0.000 0.449 16 K N -0.788 119.626 120.400 0.023 0.000 2.007 16 K HA -0.054 4.266 4.320 0.000 0.000 0.206 16 K C 2.053 178.682 176.600 0.049 0.000 1.047 16 K CA 1.564 57.873 56.287 0.036 0.000 0.937 16 K CB -0.101 32.424 32.500 0.042 0.000 0.718 16 K HN 0.013 nan 8.250 nan 0.000 0.438 17 V N 1.908 121.855 119.914 0.055 0.000 2.287 17 V HA -0.281 3.839 4.120 0.000 0.000 0.248 17 V C 2.208 178.337 176.094 0.058 0.000 1.053 17 V CA 1.714 64.058 62.300 0.072 0.000 1.027 17 V CB -0.646 31.221 31.823 0.072 0.000 0.646 17 V HN 0.296 nan 8.190 nan 0.000 0.447 18 R N -0.465 120.062 120.500 0.046 0.000 2.134 18 R HA -0.258 4.082 4.340 0.000 0.000 0.248 18 R C 2.201 178.527 176.300 0.043 0.000 1.143 18 R CA 1.836 57.963 56.100 0.045 0.000 0.957 18 R CB -0.821 29.502 30.300 0.038 0.000 0.867 18 R HN 0.317 nan 8.270 nan 0.000 0.441 19 L N 0.311 121.558 121.223 0.040 0.000 1.997 19 L HA -0.236 4.104 4.340 0.000 0.000 0.216 19 L C 2.573 179.468 176.870 0.040 0.000 1.074 19 L CA 1.893 56.756 54.840 0.037 0.000 0.763 19 L CB -0.946 41.134 42.059 0.035 0.000 0.890 19 L HN 0.225 nan 8.230 nan 0.000 0.434 20 V N -2.788 117.154 119.914 0.047 0.000 2.453 20 V HA -0.151 3.969 4.120 0.000 0.000 0.247 20 V C 2.252 178.370 176.094 0.041 0.000 1.048 20 V CA 1.558 63.886 62.300 0.046 0.000 1.049 20 V CB -0.385 31.471 31.823 0.055 0.000 0.672 20 V HN 0.184 nan 8.190 nan 0.000 0.457 21 V N 1.429 121.369 119.914 0.043 0.000 2.332 21 V HA -0.232 3.888 4.120 0.000 0.000 0.248 21 V C 2.532 178.645 176.094 0.032 0.000 1.055 21 V CA 2.596 64.916 62.300 0.033 0.000 1.038 21 V CB -0.980 30.864 31.823 0.036 0.000 0.651 21 V HN 0.594 nan 8.190 nan 0.000 0.450 22 D N -0.209 120.214 120.400 0.038 0.000 2.221 22 D HA -0.145 4.495 4.640 0.000 0.000 0.204 22 D C 1.819 178.140 176.300 0.034 0.000 0.982 22 D CA 0.836 54.858 54.000 0.037 0.000 0.857 22 D CB -0.220 40.602 40.800 0.036 0.000 0.934 22 D HN 0.270 nan 8.370 nan 0.000 0.475 23 L N 0.566 121.809 121.223 0.033 0.000 2.362 23 L HA -0.005 4.335 4.340 0.000 0.000 0.219 23 L C 1.900 178.790 176.870 0.033 0.000 1.134 23 L CA 1.042 55.902 54.840 0.033 0.000 0.807 23 L CB -0.299 41.781 42.059 0.035 0.000 0.927 23 L HN 0.188 nan 8.230 nan 0.000 0.447 24 I N -4.815 115.772 120.570 0.029 0.000 4.327 24 I HA 0.214 4.384 4.170 0.000 0.000 0.331 24 I C 1.093 177.227 176.117 0.028 0.000 1.348 24 I CA -0.545 60.772 61.300 0.027 0.000 1.152 24 I CB -0.045 37.964 38.000 0.016 0.000 1.151 24 I HN -0.113 nan 8.210 nan 0.000 0.410 25 R N 2.351 122.868 120.500 0.029 0.000 2.585 25 R HA 0.217 4.558 4.340 0.000 0.000 0.275 25 R C 1.342 177.677 176.300 0.057 0.000 1.018 25 R CA 1.688 57.807 56.100 0.032 0.000 1.072 25 R CB 0.207 30.531 30.300 0.039 0.000 0.953 25 R HN 0.580 nan 8.270 nan 0.000 0.419 26 G N 2.937 111.784 108.800 0.079 0.000 2.245 26 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 26 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 26 G C -0.146 174.868 174.900 0.189 0.000 0.985 26 G CA 0.745 45.938 45.100 0.154 0.000 0.625 26 G HN 0.596 nan 8.290 nan 0.000 0.536 27 K N 1.139 121.615 120.400 0.127 0.000 2.102 27 K HA 0.529 4.849 4.320 0.000 0.000 0.244 27 K C 1.152 177.849 176.600 0.163 0.000 1.021 27 K CA 0.166 56.524 56.287 0.117 0.000 0.913 27 K CB 0.826 33.369 32.500 0.071 0.000 1.062 27 K HN 0.494 nan 8.250 nan 0.000 0.485 28 S N 0.370 116.153 115.700 0.138 0.000 2.600 28 S HA -0.008 4.462 4.470 0.000 0.000 0.265 28 S C 1.078 175.740 174.600 0.104 0.000 1.325 28 S CA -0.634 57.661 58.200 0.158 0.000 1.002 28 S CB 0.551 63.815 63.200 0.107 0.000 0.921 28 S HN 0.614 nan 8.310 nan 0.000 0.554 29 L N 0.737 122.016 121.223 0.093 0.000 2.131 29 L HA 0.013 4.353 4.340 0.000 0.000 0.210 29 L C 2.385 179.279 176.870 0.039 0.000 1.092 29 L CA 2.084 56.952 54.840 0.046 0.000 0.759 29 L CB -1.218 40.862 42.059 0.034 0.000 0.903 29 L HN 1.008 nan 8.230 nan 0.000 0.435 30 E N -0.461 119.768 120.200 0.048 0.000 2.028 30 E HA -0.242 4.108 4.350 0.000 0.000 0.191 30 E C 2.028 178.653 176.600 0.042 0.000 0.988 30 E CA 1.383 57.807 56.400 0.041 0.000 0.799 30 E CB -0.117 29.608 29.700 0.041 0.000 0.755 30 E HN 0.638 nan 8.360 nan 0.000 0.447 31 E N 0.182 120.410 120.200 0.046 0.000 2.070 31 E HA -0.264 4.086 4.350 0.000 0.000 0.197 31 E C 2.020 178.647 176.600 0.044 0.000 1.004 31 E CA 1.014 57.442 56.400 0.046 0.000 0.805 31 E CB -0.198 29.530 29.700 0.047 0.000 0.744 31 E HN 0.343 nan 8.360 nan 0.000 0.451 32 A N 1.712 124.555 122.820 0.039 0.000 1.859 32 A HA -0.283 4.037 4.320 0.000 0.000 0.218 32 A C 2.068 179.663 177.584 0.018 0.000 1.209 32 A CA 1.855 53.908 52.037 0.026 0.000 0.639 32 A CB -0.667 18.342 19.000 0.015 0.000 0.835 32 A HN 0.131 nan 8.150 nan 0.000 0.450 33 R N -0.584 119.924 120.500 0.013 0.000 2.113 33 R HA -0.205 4.135 4.340 0.000 0.000 0.244 33 R C 2.135 178.444 176.300 0.015 0.000 1.142 33 R CA 1.919 58.020 56.100 0.002 0.000 0.953 33 R CB -0.734 29.567 30.300 0.003 0.000 0.860 33 R HN 0.743 nan 8.270 nan 0.000 0.438 34 N N 0.080 118.808 118.700 0.047 0.000 2.058 34 N HA -0.125 4.615 4.740 0.000 0.000 0.191 34 N C 1.904 177.483 175.510 0.115 0.000 1.037 34 N CA 0.912 54.021 53.050 0.097 0.000 0.848 34 N CB -0.023 38.525 38.487 0.100 0.000 1.021 34 N HN 0.035 nan 8.380 nan 0.000 0.422 35 I N 1.799 122.417 120.570 0.080 0.000 2.068 35 I HA -0.304 3.866 4.170 0.000 0.000 0.238 35 I C 2.275 178.429 176.117 0.063 0.000 1.046 35 I CA 1.494 62.840 61.300 0.077 0.000 1.306 35 I CB -1.412 36.619 38.000 0.052 0.000 1.023 35 I HN 0.247 nan 8.210 nan 0.000 0.399 36 L N -0.137 121.102 121.223 0.027 0.000 2.043 36 L HA -0.279 4.061 4.340 0.000 0.000 0.212 36 L C 2.751 179.597 176.870 -0.040 0.000 1.075 36 L CA 1.534 56.373 54.840 -0.001 0.000 0.752 36 L CB -0.774 41.274 42.059 -0.018 0.000 0.891 36 L HN 0.249 nan 8.230 nan 0.000 0.432 37 R N 0.421 120.875 120.500 -0.077 0.000 2.112 37 R HA -0.231 4.109 4.340 0.000 0.000 0.242 37 R C 1.119 177.186 176.300 -0.388 0.000 1.137 37 R CA 1.945 57.895 56.100 -0.249 0.000 0.944 37 R CB -0.542 29.593 30.300 -0.275 0.000 0.857 37 R HN 0.346 nan 8.270 nan 0.000 0.435 38 Y N -0.339 119.964 120.300 0.005 0.000 2.801 38 Y HA 0.341 4.891 4.550 0.000 0.000 0.318 38 Y C -0.387 175.518 175.900 0.008 0.000 1.073 38 Y CA -0.241 57.862 58.100 0.006 0.000 1.360 38 Y CB 0.543 39.006 38.460 0.005 0.000 1.220 38 Y HN -0.111 nan 8.280 nan 0.000 0.536 39 T N 1.269 115.869 114.554 0.076 0.000 2.749 39 T HA 0.066 4.416 4.350 0.000 0.000 0.287 39 T C 0.182 174.906 174.700 0.040 0.000 0.970 39 T CA -0.603 61.533 62.100 0.061 0.000 0.980 39 T CB 0.252 69.145 68.868 0.043 0.000 0.924 39 T HN 0.148 nan 8.240 nan 0.000 0.456 40 N N 4.815 123.542 118.700 0.045 0.000 3.050 40 N HA 0.094 4.834 4.740 0.000 0.000 0.289 40 N C -0.778 174.745 175.510 0.023 0.000 1.209 40 N CA -0.007 53.062 53.050 0.030 0.000 1.154 40 N CB -0.210 38.298 38.487 0.034 0.000 1.444 40 N HN 0.393 nan 8.380 nan 0.000 0.529 41 K N 1.018 121.429 120.400 0.019 0.000 2.542 41 K HA 0.131 4.451 4.320 0.000 0.000 0.259 41 K C 0.670 177.279 176.600 0.015 0.000 0.932 41 K CA -0.585 55.716 56.287 0.024 0.000 0.820 41 K CB 2.026 34.549 32.500 0.039 0.000 1.345 41 K HN 0.212 nan 8.250 nan 0.000 0.432 42 R N 1.357 121.867 120.500 0.017 0.000 2.083 42 R HA -0.147 4.193 4.340 0.000 0.000 0.237 42 R C 1.708 178.030 176.300 0.036 0.000 1.137 42 R CA 2.499 58.593 56.100 -0.009 0.000 0.951 42 R CB -0.600 29.723 30.300 0.038 0.000 0.851 42 R HN 0.878 nan 8.270 nan 0.000 0.434 43 G N 0.189 109.070 108.800 0.136 0.000 2.513 43 G HA2 -0.384 3.576 3.960 0.000 0.000 0.219 43 G HA3 -0.384 3.576 3.960 0.000 0.000 0.219 43 G C 1.562 176.557 174.900 0.159 0.000 1.160 43 G CA 1.273 46.507 45.100 0.223 0.000 0.767 43 G HN 0.560 nan 8.290 nan 0.000 0.571 44 A N 0.449 123.317 122.820 0.079 0.000 1.894 44 A HA -0.286 4.034 4.320 0.000 0.000 0.220 44 A C 2.179 179.783 177.584 0.034 0.000 1.237 44 A CA 2.318 54.383 52.037 0.047 0.000 0.660 44 A CB -1.125 17.888 19.000 0.022 0.000 0.835 44 A HN 0.726 nan 8.150 nan 0.000 0.461 45 Y N -0.503 119.691 120.300 -0.176 0.000 2.040 45 Y HA -0.315 4.235 4.550 0.000 0.000 0.275 45 Y C 2.050 177.828 175.900 -0.203 0.000 1.171 45 Y CA 2.523 60.462 58.100 -0.268 0.000 1.123 45 Y CB -0.574 37.598 38.460 -0.481 0.000 0.963 45 Y HN 0.278 nan 8.280 nan 0.000 0.493 46 F N -0.645 119.456 119.950 0.252 0.000 2.171 46 F HA -0.208 4.319 4.527 0.000 0.000 0.300 46 F C 2.439 178.225 175.800 -0.024 0.000 1.090 46 F CA 1.394 59.454 58.000 0.101 0.000 1.293 46 F CB -1.307 37.790 39.000 0.162 0.000 1.013 46 F HN -0.041 nan 8.300 nan 0.000 0.486 47 V N -0.119 119.890 119.914 0.158 0.000 2.358 47 V HA -0.265 3.855 4.120 0.000 0.000 0.246 47 V C 2.584 178.671 176.094 -0.012 0.000 1.047 47 V CA 1.561 63.899 62.300 0.062 0.000 1.035 47 V CB -1.282 30.572 31.823 0.052 0.000 0.658 47 V HN 0.352 nan 8.190 nan 0.000 0.452 48 A N 0.021 122.808 122.820 -0.055 0.000 1.851 48 A HA -0.327 3.993 4.320 0.000 0.000 0.216 48 A C 2.306 179.811 177.584 -0.131 0.000 1.195 48 A CA 2.495 54.471 52.037 -0.103 0.000 0.622 48 A CB -0.630 18.280 19.000 -0.149 0.000 0.831 48 A HN 0.510 nan 8.150 nan 0.000 0.444 49 K N -0.648 119.626 120.400 -0.210 0.000 2.089 49 K HA -0.163 4.157 4.320 0.000 0.000 0.210 49 K C 1.872 178.420 176.600 -0.087 0.000 1.048 49 K CA 1.880 58.051 56.287 -0.193 0.000 0.926 49 K CB -0.369 31.969 32.500 -0.269 0.000 0.714 49 K HN 0.320 nan 8.250 nan 0.000 0.448 50 V N 0.849 120.736 119.914 -0.046 0.000 2.548 50 V HA -0.127 3.993 4.120 0.000 0.000 0.249 50 V C 1.888 177.951 176.094 -0.053 0.000 1.055 50 V CA 1.209 63.488 62.300 -0.036 0.000 1.065 50 V CB -0.194 31.618 31.823 -0.020 0.000 0.681 50 V HN 0.416 nan 8.190 nan 0.000 0.462 51 L N -0.174 121.015 121.223 -0.057 0.000 2.046 51 L HA -0.151 4.189 4.340 0.000 0.000 0.208 51 L C 2.585 179.421 176.870 -0.056 0.000 1.077 51 L CA 2.411 57.215 54.840 -0.059 0.000 0.747 51 L CB -0.313 41.715 42.059 -0.052 0.000 0.896 51 L HN 0.428 nan 8.230 nan 0.000 0.432 52 E N -0.464 119.701 120.200 -0.058 0.000 2.028 52 E HA -0.212 4.138 4.350 0.000 0.000 0.191 52 E C 2.314 178.889 176.600 -0.041 0.000 0.988 52 E CA 1.502 57.871 56.400 -0.050 0.000 0.799 52 E CB -0.220 29.443 29.700 -0.062 0.000 0.755 52 E HN 0.338 nan 8.360 nan 0.000 0.447 53 S N -0.370 115.305 115.700 -0.042 0.000 2.365 53 S HA -0.272 4.198 4.470 0.000 0.000 0.225 53 S C 2.081 176.665 174.600 -0.027 0.000 1.039 53 S CA 1.747 59.929 58.200 -0.030 0.000 1.033 53 S CB -0.526 62.658 63.200 -0.027 0.000 0.887 53 S HN 0.377 nan 8.310 nan 0.000 0.447 54 A N 1.274 124.069 122.820 -0.042 0.000 1.940 54 A HA 0.093 4.413 4.320 0.000 0.000 0.219 54 A C 2.465 180.025 177.584 -0.040 0.000 1.176 54 A CA 2.121 54.126 52.037 -0.052 0.000 0.631 54 A CB -1.399 17.552 19.000 -0.081 0.000 0.814 54 A HN 0.819 nan 8.150 nan 0.000 0.446 55 A N -0.155 122.644 122.820 -0.034 0.000 1.855 55 A HA 0.184 4.504 4.320 0.000 0.000 0.215 55 A C 2.566 180.148 177.584 -0.003 0.000 1.191 55 A CA 2.209 54.233 52.037 -0.022 0.000 0.613 55 A CB -1.264 17.724 19.000 -0.020 0.000 0.829 55 A HN 1.133 nan 8.150 nan 0.000 0.442 56 A N 0.441 123.259 122.820 -0.004 0.000 1.869 56 A HA -0.318 4.002 4.320 0.000 0.000 0.218 56 A C 1.906 179.504 177.584 0.023 0.000 1.203 56 A CA 2.092 54.132 52.037 0.004 0.000 0.638 56 A CB -1.302 17.697 19.000 -0.002 0.000 0.831 56 A HN 0.739 nan 8.150 nan 0.000 0.450 57 N N -0.051 118.669 118.700 0.033 0.000 2.036 57 N HA -0.258 4.482 4.740 0.000 0.000 0.199 57 N C 2.037 177.646 175.510 0.165 0.000 1.036 57 N CA 1.425 54.527 53.050 0.087 0.000 0.870 57 N CB -0.360 38.178 38.487 0.085 0.000 1.055 57 N HN 0.559 nan 8.380 nan 0.000 0.436 58 A N 1.047 123.926 122.820 0.098 0.000 1.852 58 A HA -0.179 4.141 4.320 0.000 0.000 0.217 58 A C 2.454 180.100 177.584 0.104 0.000 1.215 58 A CA 1.782 53.874 52.037 0.092 0.000 0.641 58 A CB -1.204 17.797 19.000 0.001 0.000 0.838 58 A HN 0.180 nan 8.150 nan 0.000 0.450 59 V N 0.860 120.805 119.914 0.051 0.000 2.490 59 V HA -0.200 3.920 4.120 0.000 0.000 0.250 59 V C 2.396 178.506 176.094 0.026 0.000 1.061 59 V CA 2.274 64.595 62.300 0.034 0.000 1.064 59 V CB -0.761 31.073 31.823 0.018 0.000 0.670 59 V HN 0.706 nan 8.190 nan 0.000 0.461 60 N N -0.187 118.528 118.700 0.024 0.000 2.368 60 N HA -0.012 4.728 4.740 0.000 0.000 0.176 60 N C 1.380 176.866 175.510 -0.039 0.000 1.021 60 N CA 1.302 54.351 53.050 -0.002 0.000 0.888 60 N CB 0.075 38.561 38.487 -0.002 0.000 0.995 60 N HN 0.646 nan 8.380 nan 0.000 0.437 61 N N -1.713 116.952 118.700 -0.058 0.000 2.210 61 N HA 0.078 4.818 4.740 0.000 0.000 0.203 61 N C -0.236 174.969 175.510 -0.508 0.000 1.175 61 N CA 0.063 52.949 53.050 -0.274 0.000 0.894 61 N CB 0.557 38.830 38.487 -0.356 0.000 1.041 61 N HN 0.220 nan 8.380 nan 0.000 0.506 62 H N 0.461 119.522 119.070 -0.015 0.000 2.750 62 H HA 0.067 4.623 4.556 0.000 0.000 0.252 62 H C -0.972 174.349 175.328 -0.012 0.000 1.176 62 H CA -0.803 55.237 56.048 -0.014 0.000 0.987 62 H CB -0.022 29.730 29.762 -0.017 0.000 1.810 62 H HN 0.140 nan 8.280 nan 0.000 0.630 63 D N 1.125 121.560 120.400 0.059 0.000 3.323 63 D HA -0.269 4.371 4.640 0.000 0.000 0.198 63 D C 0.333 176.659 176.300 0.044 0.000 1.187 63 D CA 0.630 54.652 54.000 0.036 0.000 0.932 63 D CB -0.406 40.403 40.800 0.015 0.000 0.814 63 D HN 0.525 nan 8.370 nan 0.000 0.397 64 M N 0.180 119.805 119.600 0.041 0.000 2.338 64 M HA 0.127 4.607 4.480 0.000 0.000 0.276 64 M C -0.330 175.978 176.300 0.014 0.000 1.057 64 M CA -0.323 54.993 55.300 0.027 0.000 1.079 64 M CB 0.573 33.188 32.600 0.024 0.000 1.547 64 M HN 0.264 nan 8.290 nan 0.000 0.549 65 L N 1.256 122.488 121.223 0.015 0.000 2.216 65 L HA -0.154 4.186 4.340 0.000 0.000 0.621 65 L C 0.955 177.835 176.870 0.018 0.000 1.001 65 L CA 0.336 55.184 54.840 0.013 0.000 1.319 65 L CB -0.983 41.079 42.059 0.005 0.000 2.034 65 L HN 0.360 nan 8.230 nan 0.000 0.989 66 E N 1.828 122.040 120.200 0.019 0.000 2.108 66 E HA -0.271 4.079 4.350 0.000 0.000 0.203 66 E C 1.173 177.793 176.600 0.034 0.000 1.022 66 E CA 2.249 58.662 56.400 0.022 0.000 0.823 66 E CB 0.116 29.826 29.700 0.017 0.000 0.744 66 E HN 0.789 nan 8.360 nan 0.000 0.456 67 D N -0.366 120.055 120.400 0.035 0.000 2.311 67 D HA -0.160 4.480 4.640 0.000 0.000 0.212 67 D C 1.265 177.606 176.300 0.069 0.000 0.972 67 D CA 0.901 54.931 54.000 0.049 0.000 0.887 67 D CB -0.087 40.740 40.800 0.045 0.000 0.915 67 D HN 0.296 nan 8.370 nan 0.000 0.497 68 R N -0.150 120.380 120.500 0.051 0.000 2.509 68 R HA 0.285 4.625 4.340 0.000 0.000 0.300 68 R C 0.267 176.626 176.300 0.099 0.000 0.985 68 R CA -0.213 55.912 56.100 0.042 0.000 1.092 68 R CB 0.826 31.083 30.300 -0.071 0.000 1.237 68 R HN 0.033 nan 8.270 nan 0.000 0.546 69 L N 1.694 122.982 121.223 0.108 0.000 2.350 69 L HA 0.354 4.694 4.340 0.000 0.000 0.275 69 L C -0.387 176.611 176.870 0.214 0.000 1.099 69 L CA -0.652 54.262 54.840 0.124 0.000 0.808 69 L CB 0.598 42.680 42.059 0.039 0.000 1.149 69 L HN 0.129 nan 8.230 nan 0.000 0.442 70 Y N 0.010 120.309 120.300 -0.001 0.000 2.609 70 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 70 Y C -0.942 174.953 175.900 -0.008 0.000 1.129 70 Y CA -1.409 56.694 58.100 0.006 0.000 1.040 70 Y CB 1.146 39.619 38.460 0.022 0.000 1.310 70 Y HN 0.053 nan 8.280 nan 0.000 0.460 71 V N 4.233 124.045 119.914 -0.170 0.000 2.364 71 V HA 0.055 4.175 4.120 0.000 0.000 0.252 71 V C 1.204 177.075 176.094 -0.370 0.000 1.075 71 V CA 0.168 62.313 62.300 -0.259 0.000 1.033 71 V CB 0.282 32.056 31.823 -0.081 0.000 1.116 71 V HN 0.938 nan 8.190 nan 0.000 0.488 72 K N 3.769 123.795 120.400 -0.623 0.000 2.026 72 K HA 0.084 4.404 4.320 0.000 0.000 0.208 72 K C 0.710 177.233 176.600 -0.127 0.000 1.048 72 K CA 1.430 57.476 56.287 -0.402 0.000 0.929 72 K CB 0.140 32.425 32.500 -0.359 0.000 0.713 72 K HN 0.777 nan 8.250 nan 0.000 0.439 73 A N -0.875 121.860 122.820 -0.142 0.000 2.606 73 A HA 0.744 5.065 4.320 0.000 0.000 0.293 73 A C -1.778 175.717 177.584 -0.149 0.000 1.082 73 A CA -0.422 51.573 52.037 -0.070 0.000 0.685 73 A CB 1.874 20.874 19.000 -0.000 0.000 1.284 73 A HN 0.216 nan 8.150 nan 0.000 0.408 74 A N 0.210 122.961 122.820 -0.115 0.000 2.589 74 A HA 0.935 5.255 4.320 0.000 0.000 0.296 74 A C -1.236 176.306 177.584 -0.070 0.000 1.062 74 A CA -0.131 51.777 52.037 -0.215 0.000 0.686 74 A CB 0.943 19.877 19.000 -0.110 0.000 1.282 74 A HN 2.303 nan 8.150 nan 0.000 0.404 75 Y N -1.843 118.451 120.300 -0.010 0.000 2.583 75 Y HA 0.633 5.183 4.550 0.000 0.000 0.330 75 Y C -1.514 174.385 175.900 -0.002 0.000 1.185 75 Y CA -1.254 56.844 58.100 -0.005 0.000 1.107 75 Y CB 0.938 39.394 38.460 -0.007 0.000 1.344 75 Y HN 0.982 nan 8.280 nan 0.000 0.463 76 V N 3.230 123.291 119.914 0.246 0.000 2.495 76 V HA 0.529 4.649 4.120 0.000 0.000 0.298 76 V C -1.266 174.900 176.094 0.119 0.000 1.031 76 V CA -0.279 62.115 62.300 0.156 0.000 0.871 76 V CB 1.546 33.413 31.823 0.074 0.000 0.988 76 V HN 0.890 nan 8.190 nan 0.000 0.432 77 D N 4.052 124.519 120.400 0.111 0.000 2.228 77 D HA 0.320 4.960 4.640 0.000 0.000 0.247 77 D C -0.588 175.665 176.300 -0.079 0.000 0.995 77 D CA -0.304 53.720 54.000 0.039 0.000 0.903 77 D CB 2.395 43.251 40.800 0.092 0.000 1.205 77 D HN 0.744 nan 8.370 nan 0.000 0.459 78 E N 0.114 120.250 120.200 -0.106 0.000 2.338 78 E HA 0.443 4.793 4.350 0.000 0.000 0.272 78 E C -0.192 176.220 176.600 -0.313 0.000 1.029 78 E CA -0.369 55.925 56.400 -0.177 0.000 0.872 78 E CB 0.813 30.455 29.700 -0.097 0.000 1.015 78 E HN 0.475 nan 8.360 nan 0.000 0.417 79 G N 3.680 112.207 108.800 -0.454 0.000 2.597 79 G HA2 0.468 4.428 3.960 0.000 0.000 0.317 79 G HA3 0.468 4.428 3.960 0.000 0.000 0.317 79 G C -2.408 172.403 174.900 -0.147 0.000 1.230 79 G CA -1.651 43.141 45.100 -0.512 0.000 0.996 79 G HN 0.632 nan 8.290 nan 0.000 0.490 80 P HA 0.260 nan 4.420 nan 0.000 0.264 80 P C -0.281 177.035 177.300 0.026 0.000 1.193 80 P CA 0.210 63.338 63.100 0.045 0.000 0.763 80 P CB 1.011 32.780 31.700 0.116 0.000 0.810 81 A N 4.538 127.361 122.820 0.005 0.000 2.309 81 A HA 0.451 4.771 4.320 0.000 0.000 0.298 81 A C -0.028 177.560 177.584 0.007 0.000 1.165 81 A CA -0.671 51.365 52.037 -0.001 0.000 0.821 81 A CB -0.020 18.973 19.000 -0.011 0.000 1.102 81 A HN 0.474 nan 8.150 nan 0.000 0.500 82 L N 3.042 124.269 121.223 0.007 0.000 2.315 82 L HA 0.232 4.572 4.340 0.000 0.000 0.283 82 L C 0.566 177.437 176.870 0.002 0.000 1.089 82 L CA 0.498 55.341 54.840 0.005 0.000 0.833 82 L CB 0.319 42.381 42.059 0.005 0.000 1.170 82 L HN 0.552 nan 8.230 nan 0.000 0.442 83 K N 4.847 125.248 120.400 0.002 0.000 2.205 83 K HA 0.572 4.892 4.320 0.000 0.000 0.279 83 K C -0.348 176.252 176.600 0.000 0.000 1.027 83 K CA -0.788 55.499 56.287 0.001 0.000 0.932 83 K CB 1.278 33.778 32.500 0.001 0.000 1.032 83 K HN 0.403 nan 8.250 nan 0.000 0.466 84 R N 1.150 121.650 120.500 0.000 0.000 2.771 84 R HA 0.392 4.732 4.340 0.000 0.000 0.274 84 R C -0.857 175.443 176.300 0.000 0.000 0.987 84 R CA -1.024 55.076 56.100 0.000 0.000 0.908 84 R CB 1.686 31.986 30.300 0.001 0.000 1.213 84 R HN 0.287 nan 8.270 nan 0.000 0.468 85 V N 2.849 122.763 119.914 0.000 0.000 2.465 85 V HA 0.315 4.435 4.120 0.000 0.000 0.279 85 V C -0.288 175.806 176.094 0.000 0.000 1.045 85 V CA -0.674 61.627 62.300 0.000 0.000 0.938 85 V CB 1.403 33.226 31.823 -0.000 0.000 0.986 85 V HN 0.467 nan 8.190 nan 0.000 0.467 86 L N 9.187 130.410 121.223 0.000 0.000 2.319 86 L HA 0.686 5.026 4.340 0.000 0.000 0.281 86 L C -2.481 174.389 176.870 0.000 0.000 1.005 86 L CA -1.709 53.132 54.840 0.001 0.000 0.828 86 L CB 2.161 44.220 42.059 0.001 0.000 1.227 86 L HN 0.398 nan 8.230 nan 0.000 0.415 87 P HA 0.356 nan 4.420 nan 0.000 0.286 87 P C -1.075 176.225 177.300 0.001 0.000 1.269 87 P CA -0.487 62.614 63.100 0.000 0.000 0.787 87 P CB 1.424 33.124 31.700 0.000 0.000 0.920 88 R N 1.830 122.330 120.500 0.000 0.000 2.810 88 R HA 0.698 5.038 4.340 0.000 0.000 0.245 88 R C 0.300 176.600 176.300 0.000 0.000 1.168 88 R CA -1.218 54.882 56.100 0.001 0.000 1.096 88 R CB 0.145 30.445 30.300 0.001 0.000 1.259 88 R HN 0.499 nan 8.270 nan 0.000 0.518 89 A N 0.668 123.488 122.820 0.000 0.000 2.466 89 A HA 0.205 4.525 4.320 0.000 0.000 0.238 89 A C 0.099 177.684 177.584 0.000 0.000 1.074 89 A CA 0.061 52.098 52.037 0.000 0.000 0.774 89 A CB -0.054 18.946 19.000 0.000 0.000 1.015 89 A HN 0.695 nan 8.150 nan 0.000 0.498 90 R N 0.048 120.548 120.500 0.000 0.000 3.651 90 R HA -0.258 4.082 4.340 0.000 0.000 0.292 90 R C 1.214 177.514 176.300 0.000 0.000 1.161 90 R CA 1.029 57.130 56.100 0.000 0.000 0.787 90 R CB -2.218 28.082 30.300 0.000 0.000 1.249 90 R HN 2.484 nan 8.270 nan 0.000 0.476 91 G N -0.447 108.353 108.800 0.000 0.000 2.640 91 G HA2 -0.472 3.488 3.960 0.000 0.000 0.226 91 G HA3 -0.472 3.488 3.960 0.000 0.000 0.226 91 G C 0.960 175.860 174.900 0.000 0.000 1.222 91 G CA 0.636 45.736 45.100 0.000 0.000 0.729 91 G HN 0.370 nan 8.290 nan 0.000 0.516 92 R N 0.510 121.010 120.500 0.000 0.000 2.327 92 R HA -0.194 4.146 4.340 0.000 0.000 0.206 92 R C 1.564 177.864 176.300 0.000 0.000 1.056 92 R CA 3.285 59.385 56.100 0.000 0.000 0.564 92 R CB -1.387 28.913 30.300 0.000 0.000 0.839 92 R HN 2.515 nan 8.270 nan 0.000 0.299 93 A N 1.571 124.391 122.820 0.000 0.000 1.641 93 A HA -0.143 4.177 4.320 0.000 0.000 0.211 93 A C -0.638 176.947 177.584 0.000 0.000 1.300 93 A CA 0.825 52.862 52.037 0.000 0.000 0.653 93 A CB -0.712 18.288 19.000 0.000 0.000 1.164 93 A HN 0.465 nan 8.150 nan 0.000 0.206 94 D N 0.169 120.570 120.400 0.000 0.000 2.440 94 D HA 0.764 5.404 4.640 0.000 0.000 0.258 94 D C 0.786 177.086 176.300 0.000 0.000 1.092 94 D CA 0.422 54.422 54.000 0.000 0.000 1.016 94 D CB 1.323 42.123 40.800 0.000 0.000 1.141 94 D HN 1.195 nan 8.370 nan 0.000 0.552 95 I N -1.339 119.231 120.570 -0.000 0.000 2.436 95 I HA 0.494 4.664 4.170 0.000 0.000 0.289 95 I C -0.871 175.246 176.117 -0.000 0.000 1.010 95 I CA -0.669 60.630 61.300 -0.000 0.000 1.098 95 I CB 1.153 39.153 38.000 -0.000 0.000 1.266 95 I HN 0.149 nan 8.210 nan 0.000 0.434 96 I N 5.928 126.498 120.570 0.000 0.000 2.713 96 I HA 0.350 4.520 4.170 0.000 0.000 0.300 96 I C 0.068 176.185 176.117 -0.001 0.000 1.009 96 I CA -0.737 60.563 61.300 -0.000 0.000 1.305 96 I CB 1.313 39.314 38.000 0.001 0.000 1.430 96 I HN 0.588 nan 8.210 nan 0.000 0.546 97 K N 5.292 125.691 120.400 -0.002 0.000 2.572 97 K HA 0.292 4.612 4.320 0.000 0.000 0.244 97 K C -1.216 175.382 176.600 -0.004 0.000 0.965 97 K CA -0.876 55.409 56.287 -0.003 0.000 0.943 97 K CB 1.323 33.820 32.500 -0.005 0.000 1.154 97 K HN 0.323 nan 8.250 nan 0.000 0.447 98 K N 3.716 124.114 120.400 -0.003 0.000 2.315 98 K HA 0.189 4.509 4.320 0.000 0.000 0.291 98 K C 0.325 176.920 176.600 -0.009 0.000 1.074 98 K CA -0.158 56.127 56.287 -0.003 0.000 0.936 98 K CB 0.746 33.245 32.500 -0.000 0.000 1.049 98 K HN 0.358 nan 8.250 nan 0.000 0.471 99 R N 0.444 120.935 120.500 -0.016 0.000 2.580 99 R HA 0.289 4.629 4.340 0.000 0.000 0.267 99 R C 0.375 176.649 176.300 -0.044 0.000 1.125 99 R CA -0.089 55.993 56.100 -0.030 0.000 1.188 99 R CB 0.699 30.977 30.300 -0.036 0.000 1.155 99 R HN 0.446 nan 8.270 nan 0.000 0.586 100 T N -0.382 114.127 114.554 -0.074 0.000 2.909 100 T HA 0.466 4.816 4.350 0.000 0.000 0.299 100 T C -1.019 173.559 174.700 -0.203 0.000 1.073 100 T CA -0.511 61.527 62.100 -0.103 0.000 0.999 100 T CB 1.284 70.127 68.868 -0.041 0.000 1.098 100 T HN 0.498 nan 8.240 nan 0.000 0.477 101 S N 1.578 117.154 115.700 -0.206 0.000 2.664 101 S HA 0.539 5.009 4.470 0.000 0.000 0.304 101 S C -1.071 173.402 174.600 -0.211 0.000 1.099 101 S CA -0.711 57.352 58.200 -0.229 0.000 1.003 101 S CB 0.938 64.067 63.200 -0.118 0.000 1.092 101 S HN 0.783 nan 8.310 nan 0.000 0.525 102 H N 0.582 119.577 119.070 -0.125 0.000 2.569 102 H HA 0.363 4.919 4.556 0.000 0.000 0.247 102 H C -0.813 174.480 175.328 -0.059 0.000 1.346 102 H CA -0.462 55.504 56.048 -0.136 0.000 1.502 102 H CB 0.255 29.923 29.762 -0.156 0.000 1.512 102 H HN 0.373 nan 8.280 nan 0.000 0.502 103 I N 2.765 123.365 120.570 0.050 0.000 2.494 103 I HA 0.019 4.189 4.170 0.000 0.000 0.289 103 I C 0.235 176.329 176.117 -0.038 0.000 1.106 103 I CA 0.582 61.892 61.300 0.015 0.000 1.369 103 I CB 0.472 38.481 38.000 0.016 0.000 1.410 103 I HN 0.417 nan 8.210 nan 0.000 0.523 104 T N 6.346 120.831 114.554 -0.114 0.000 2.792 104 T HA 0.541 4.891 4.350 0.000 0.000 0.280 104 T C -0.276 174.188 174.700 -0.394 0.000 0.990 104 T CA -0.457 61.478 62.100 -0.276 0.000 0.960 104 T CB 1.696 70.300 68.868 -0.441 0.000 0.939 104 T HN 0.220 nan 8.240 nan 0.000 0.439 105 V N 5.299 125.044 119.914 -0.281 0.000 2.577 105 V HA 0.592 4.712 4.120 0.000 0.000 0.303 105 V C -0.280 175.676 176.094 -0.231 0.000 1.042 105 V CA -1.034 61.116 62.300 -0.251 0.000 0.872 105 V CB 1.615 33.344 31.823 -0.157 0.000 0.998 105 V HN 0.902 nan 8.190 nan 0.000 0.423 106 I N 3.403 123.827 120.570 -0.243 0.000 2.418 106 I HA 0.671 4.841 4.170 0.000 0.000 0.287 106 I C -1.469 174.508 176.117 -0.233 0.000 1.008 106 I CA -0.657 60.517 61.300 -0.211 0.000 1.104 106 I CB 1.529 39.417 38.000 -0.186 0.000 1.264 106 I HN 0.313 nan 8.210 nan 0.000 0.438 107 L N 6.274 127.359 121.223 -0.229 0.000 2.379 107 L HA 0.877 5.217 4.340 0.000 0.000 0.269 107 L C 0.740 177.424 176.870 -0.311 0.000 1.084 107 L CA -0.126 54.541 54.840 -0.288 0.000 0.802 107 L CB 1.328 43.271 42.059 -0.194 0.000 1.175 107 L HN 0.872 nan 8.230 nan 0.000 0.448 108 G N 0.376 108.895 108.800 -0.468 0.000 2.733 108 G HA2 0.603 4.563 3.960 0.000 0.000 0.288 108 G HA3 0.603 4.563 3.960 0.000 0.000 0.288 108 G C -1.283 173.627 174.900 0.017 0.000 1.373 108 G CA -0.506 44.439 45.100 -0.259 0.000 0.895 108 G HN 0.470 nan 8.290 nan 0.000 0.479 109 E N 0.610 120.926 120.200 0.194 0.000 2.115 109 E HA 0.266 4.616 4.350 0.000 0.000 0.282 109 E C -0.331 176.385 176.600 0.194 0.000 0.987 109 E CA -0.631 55.877 56.400 0.181 0.000 0.797 109 E CB 1.791 31.511 29.700 0.033 0.000 1.086 109 E HN 0.227 nan 8.360 nan 0.000 0.397 110 K N 3.461 123.919 120.400 0.097 0.000 2.276 110 K HA -0.023 4.297 4.320 0.000 0.000 0.259 110 K C 0.639 177.040 176.600 -0.331 0.000 1.001 110 K CA 0.209 56.369 56.287 -0.211 0.000 0.927 110 K CB 0.236 32.682 32.500 -0.090 0.000 0.969 110 K HN 0.633 nan 8.250 nan 0.000 0.490 111 H N -0.797 118.191 119.070 -0.137 0.000 1.452 111 H HA -0.301 4.255 4.556 0.000 0.000 0.090 111 H C 0.703 176.013 175.328 -0.031 0.000 2.870 111 H CA 1.182 57.185 56.048 -0.074 0.000 1.901 111 H CB -1.254 28.467 29.762 -0.069 0.000 2.257 111 H HN 0.702 nan 8.280 nan 0.000 0.961 112 G N -0.855 107.975 108.800 0.051 0.000 2.556 112 G HA2 0.390 4.350 3.960 0.000 0.000 0.114 112 G HA3 0.390 4.350 3.960 0.000 0.000 0.114 112 G C 0.394 175.333 174.900 0.065 0.000 0.956 112 G CA 1.071 46.164 45.100 -0.011 0.000 1.263 112 G HN 0.985 nan 8.290 nan 0.000 0.486 113 K N 0.000 120.427 120.400 0.044 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.310 56.287 0.038 0.000 0.838 113 K CB 0.000 32.514 32.500 0.023 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543