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 1rap_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTFDQGG ANKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKACE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.756 174.700 0.094 0.000 1.109 -5 T CA 0.000 62.153 62.100 0.088 0.000 1.349 -5 T CB 0.000 68.921 68.868 0.089 0.000 0.612 -4 E N 1.772 122.041 120.200 0.116 0.000 2.593 -4 E HA 0.419 4.788 4.350 0.033 0.000 0.362 -4 E C -1.260 175.425 176.600 0.141 0.000 0.962 -4 E CA -0.580 55.887 56.400 0.111 0.000 0.760 -4 E CB 0.808 30.543 29.700 0.057 0.000 1.521 -4 E HN 0.714 nan 8.360 nan 0.000 0.384 -3 F N 2.434 122.391 119.950 0.010 0.000 2.399 -3 F HA 0.710 5.254 4.527 0.028 0.000 0.328 -3 F C -0.582 175.215 175.800 -0.006 0.000 1.084 -3 F CA -0.403 57.600 58.000 0.006 0.000 1.053 -3 F CB 0.944 39.948 39.000 0.007 0.000 1.209 -3 F HN 0.022 nan 8.300 nan 0.000 0.502 -2 K N 3.533 123.556 120.400 -0.628 0.000 2.385 -2 K HA 0.744 5.084 4.320 0.033 0.000 0.248 -2 K C -0.660 175.491 176.600 -0.748 0.000 0.955 -2 K CA -1.169 54.677 56.287 -0.734 0.000 0.816 -2 K CB 1.936 34.242 32.500 -0.324 0.000 1.250 -2 K HN 0.839 nan 8.250 nan 0.000 0.434 2 S N -0.185 115.532 115.700 0.029 0.000 2.457 2 S HA 0.572 5.062 4.470 0.033 0.000 0.289 2 S C 1.301 175.931 174.600 0.050 0.000 1.163 2 S CA 0.649 58.865 58.200 0.027 0.000 1.078 2 S CB 1.110 64.318 63.200 0.014 0.000 0.987 2 S HN 1.585 nan 8.310 nan 0.000 0.482 3 A N 6.080 128.939 122.820 0.066 0.000 1.929 3 A HA 0.042 4.382 4.320 0.033 0.000 0.216 3 A C 2.190 179.824 177.584 0.082 0.000 1.176 3 A CA 0.786 52.905 52.037 0.136 0.000 0.628 3 A CB -0.324 18.760 19.000 0.140 0.000 0.816 3 A HN 0.821 nan 8.150 nan 0.000 0.444 4 K N -0.022 120.396 120.400 0.030 0.000 2.009 4 K HA -0.198 4.142 4.320 0.033 0.000 0.210 4 K C 2.088 178.650 176.600 -0.064 0.000 1.049 4 K CA 1.846 58.122 56.287 -0.017 0.000 0.929 4 K CB -0.229 32.269 32.500 -0.003 0.000 0.714 4 K HN 0.366 nan 8.250 nan 0.000 0.440 5 K N 0.465 120.844 120.400 -0.035 0.000 2.057 5 K HA -0.068 4.271 4.320 0.033 0.000 0.206 5 K C 2.067 178.633 176.600 -0.057 0.000 1.050 5 K CA 1.543 57.809 56.287 -0.035 0.000 0.935 5 K CB -0.684 31.812 32.500 -0.006 0.000 0.715 5 K HN 0.225 nan 8.250 nan 0.000 0.439 6 G N -0.168 108.607 108.800 -0.042 0.000 2.422 6 G HA2 -0.217 3.763 3.960 0.033 0.000 0.218 6 G HA3 -0.217 3.763 3.960 0.033 0.000 0.218 6 G C 1.590 176.327 174.900 -0.271 0.000 1.146 6 G CA 0.884 45.968 45.100 -0.026 0.000 0.769 6 G HN 0.420 nan 8.290 nan 0.000 0.547 7 A N 0.786 123.178 122.820 -0.714 0.000 1.930 7 A HA -0.017 4.323 4.320 0.033 0.000 0.217 7 A C 2.620 179.952 177.584 -0.420 0.000 1.175 7 A CA 2.570 53.839 52.037 -1.280 0.000 0.627 7 A CB -0.956 17.328 19.000 -1.193 0.000 0.815 7 A HN 0.544 nan 8.150 nan 0.000 0.443 8 T N -3.045 111.376 114.554 -0.222 0.000 3.055 8 T HA 0.037 4.407 4.350 0.033 0.000 0.265 8 T C 1.594 176.264 174.700 -0.050 0.000 1.111 8 T CA 1.048 63.092 62.100 -0.093 0.000 1.118 8 T CB -0.220 68.615 68.868 -0.056 0.000 0.909 8 T HN 0.050 nan 8.240 nan 0.000 0.501 9 L N 0.173 121.367 121.223 -0.048 0.000 2.072 9 L HA 0.275 4.634 4.340 0.033 0.000 0.205 9 L C 2.139 178.992 176.870 -0.029 0.000 1.079 9 L CA 1.037 55.867 54.840 -0.016 0.000 0.752 9 L CB -1.452 40.611 42.059 0.007 0.000 0.906 9 L HN 0.307 nan 8.230 nan 0.000 0.436 10 F N 0.723 120.610 119.950 -0.105 0.000 2.065 10 F HA -0.315 4.230 4.527 0.031 0.000 0.298 10 F C 2.403 178.194 175.800 -0.015 0.000 1.112 10 F CA 1.902 59.872 58.000 -0.051 0.000 1.212 10 F CB -0.087 38.905 39.000 -0.013 0.000 0.975 10 F HN 0.017 nan 8.300 nan 0.000 0.476 11 K N -0.813 119.644 120.400 0.096 0.000 2.057 11 K HA -0.176 4.164 4.320 0.033 0.000 0.207 11 K C 2.032 178.602 176.600 -0.049 0.000 1.049 11 K CA 2.030 58.351 56.287 0.056 0.000 0.931 11 K CB -0.701 31.845 32.500 0.075 0.000 0.714 11 K HN 0.470 nan 8.250 nan 0.000 0.440 12 T N -0.999 113.521 114.554 -0.056 0.000 3.043 12 T HA 0.031 4.400 4.350 0.033 0.000 0.263 12 T C 1.655 176.314 174.700 -0.069 0.000 1.094 12 T CA 0.316 62.387 62.100 -0.049 0.000 1.127 12 T CB 0.137 68.994 68.868 -0.019 0.000 0.905 12 T HN 0.106 nan 8.240 nan 0.000 0.490 13 R N -0.618 119.796 120.500 -0.143 0.000 2.435 13 R HA 0.385 4.744 4.340 0.033 0.000 0.221 13 R C 1.600 177.693 176.300 -0.345 0.000 0.885 13 R CA 0.472 56.480 56.100 -0.152 0.000 1.018 13 R CB -0.284 29.939 30.300 -0.128 0.000 1.259 13 R HN 0.446 nan 8.270 nan 0.000 0.597 14 C N 0.371 119.337 119.300 -0.558 0.000 2.937 14 C HA 0.236 4.716 4.460 0.033 0.000 0.426 14 C C 2.240 176.845 174.990 -0.642 0.000 1.321 14 C CA -0.437 58.152 59.018 -0.714 0.000 2.082 14 C CB -0.539 26.445 27.740 -1.259 0.000 2.834 14 C HN 0.241 nan 8.230 nan 0.000 0.593 15 L N 1.976 122.817 121.223 -0.637 0.000 2.127 15 L HA -0.199 4.160 4.340 0.033 0.000 0.211 15 L C 2.644 179.461 176.870 -0.088 0.000 1.089 15 L CA 1.932 56.658 54.840 -0.192 0.000 0.757 15 L CB -0.790 41.264 42.059 -0.007 0.000 0.899 15 L HN 0.457 nan 8.230 nan 0.000 0.434 16 Q N -1.446 118.284 119.800 -0.116 0.000 2.197 16 Q HA -0.247 4.112 4.340 0.033 0.000 0.207 16 Q C 1.517 177.464 176.000 -0.088 0.000 0.984 16 Q CA 2.213 57.971 55.803 -0.075 0.000 0.869 16 Q CB -0.054 28.642 28.738 -0.069 0.000 0.906 16 Q HN 0.710 nan 8.270 nan 0.000 0.426 17 C N -0.847 118.372 119.300 -0.135 0.000 3.724 17 C HA 0.407 4.887 4.460 0.033 0.000 0.327 17 C C 0.173 174.949 174.990 -0.357 0.000 1.490 17 C CA -0.713 58.165 59.018 -0.233 0.000 1.825 17 C CB -0.210 27.356 27.740 -0.290 0.000 2.613 17 C HN 0.405 nan 8.230 nan 0.000 0.692 18 H N 0.366 119.412 119.070 -0.038 0.000 2.946 18 H HA 0.501 5.077 4.556 0.033 0.000 0.365 18 H C -0.480 174.950 175.328 0.170 0.000 1.197 18 H CA 0.243 56.319 56.048 0.047 0.000 1.131 18 H CB 2.028 31.854 29.762 0.106 0.000 1.849 18 H HN 0.230 nan 8.280 nan 0.000 0.555 19 T N -1.403 113.302 114.554 0.251 0.000 2.942 19 T HA 0.430 4.799 4.350 0.033 0.000 0.289 19 T C 0.167 174.881 174.700 0.024 0.000 1.044 19 T CA -0.731 61.407 62.100 0.063 0.000 1.023 19 T CB 1.161 69.982 68.868 -0.078 0.000 1.123 19 T HN 0.511 nan 8.240 nan 0.000 0.512 20 F N -1.246 118.720 119.950 0.028 0.000 2.817 20 F HA 0.372 4.918 4.527 0.033 0.000 0.333 20 F C -0.273 175.598 175.800 0.118 0.000 1.085 20 F CA -1.177 56.796 58.000 -0.045 0.000 1.170 20 F CB -0.766 38.037 39.000 -0.328 0.000 1.066 20 F HN 0.499 nan 8.300 nan 0.000 0.564 21 D N 1.630 121.779 120.400 -0.419 0.000 2.339 21 D HA 0.278 4.938 4.640 0.033 0.000 0.245 21 D C -0.028 176.066 176.300 -0.343 0.000 1.115 21 D CA -0.381 53.462 54.000 -0.262 0.000 0.917 21 D CB 0.657 41.222 40.800 -0.392 0.000 1.192 21 D HN 0.369 nan 8.370 nan 0.000 0.428 22 Q N 0.216 119.572 119.800 -0.739 0.000 2.296 22 Q HA 0.422 4.781 4.340 0.033 0.000 0.262 22 Q C 0.936 176.755 176.000 -0.301 0.000 0.981 22 Q CA 0.178 55.543 55.803 -0.730 0.000 0.905 22 Q CB 0.911 29.100 28.738 -0.915 0.000 1.186 22 Q HN 0.922 nan 8.270 nan 0.000 0.399 23 G N 2.087 110.781 108.800 -0.176 0.000 2.157 23 G HA2 -0.197 3.783 3.960 0.033 0.000 0.248 23 G HA3 -0.197 3.783 3.960 0.033 0.000 0.248 23 G C 0.291 175.131 174.900 -0.101 0.000 0.979 23 G CA -0.240 44.794 45.100 -0.110 0.000 0.650 23 G HN 1.138 nan 8.290 nan 0.000 0.529 24 G N -0.018 108.712 108.800 -0.118 0.000 2.395 24 G HA2 0.757 4.737 3.960 0.033 0.000 0.283 24 G HA3 0.757 4.737 3.960 0.033 0.000 0.283 24 G C 0.296 175.164 174.900 -0.054 0.000 1.178 24 G CA 0.693 45.727 45.100 -0.110 0.000 0.837 24 G HN 1.455 nan 8.290 nan 0.000 0.518 25 A N 2.547 125.343 122.820 -0.041 0.000 2.293 25 A HA 0.577 4.916 4.320 0.033 0.000 0.302 25 A C 0.483 178.067 177.584 0.001 0.000 1.119 25 A CA -0.821 51.209 52.037 -0.013 0.000 0.823 25 A CB 0.540 19.533 19.000 -0.011 0.000 1.097 25 A HN 0.660 nan 8.150 nan 0.000 0.491 26 N N 1.127 119.842 118.700 0.026 0.000 2.508 26 N HA 0.248 5.008 4.740 0.033 0.000 0.264 26 N C 0.211 175.742 175.510 0.036 0.000 1.216 26 N CA 0.331 53.408 53.050 0.045 0.000 0.943 26 N CB 0.953 39.528 38.487 0.147 0.000 1.113 26 N HN 0.656 nan 8.380 nan 0.000 0.447 27 K N 0.228 120.636 120.400 0.012 0.000 1.874 27 K HA 0.306 4.645 4.320 0.033 0.000 0.303 27 K C 1.306 177.914 176.600 0.013 0.000 0.934 27 K CA -0.666 55.618 56.287 -0.006 0.000 0.681 27 K CB -0.307 32.167 32.500 -0.044 0.000 3.365 27 K HN -0.032 nan 8.250 nan 0.000 1.184 28 V N 1.499 121.384 119.914 -0.048 0.000 2.407 28 V HA -0.117 4.023 4.120 0.033 0.000 0.248 28 V C 1.129 177.216 176.094 -0.012 0.000 1.055 28 V CA 1.952 64.238 62.300 -0.023 0.000 1.049 28 V CB -0.448 31.337 31.823 -0.063 0.000 0.662 28 V HN 0.684 nan 8.190 nan 0.000 0.455 29 G N -0.144 108.469 108.800 -0.312 0.000 2.441 29 G HA2 0.589 4.569 3.960 0.033 0.000 0.334 29 G HA3 0.589 4.569 3.960 0.033 0.000 0.334 29 G C -2.913 171.626 174.900 -0.601 0.000 1.161 29 G CA -1.303 43.411 45.100 -0.644 0.000 0.935 29 G HN 0.130 nan 8.290 nan 0.000 0.488 30 P HA 0.031 nan 4.420 nan 0.000 0.272 30 P C -0.292 176.964 177.300 -0.074 0.000 1.230 30 P CA -0.605 62.102 63.100 -0.655 0.000 0.788 30 P CB 0.862 32.094 31.700 -0.780 0.000 0.949 31 N N 1.968 120.646 118.700 -0.035 0.000 2.483 31 N HA 0.011 4.771 4.740 0.033 0.000 0.264 31 N C 0.690 176.229 175.510 0.047 0.000 1.197 31 N CA -0.038 53.039 53.050 0.046 0.000 0.927 31 N CB 0.272 38.778 38.487 0.031 0.000 1.065 31 N HN 0.345 nan 8.380 nan 0.000 0.461 32 L N 2.283 123.536 121.223 0.051 0.000 2.591 32 L HA 0.038 4.398 4.340 0.033 0.000 0.228 32 L C 0.602 177.471 176.870 -0.003 0.000 1.133 32 L CA -0.189 54.627 54.840 -0.040 0.000 0.880 32 L CB -0.767 41.234 42.059 -0.097 0.000 1.033 32 L HN 0.604 nan 8.230 nan 0.000 0.450 33 H N 0.637 119.704 119.070 -0.005 0.000 3.034 33 H HA 0.162 4.738 4.556 0.034 0.000 0.324 33 H C 1.230 176.558 175.328 0.001 0.000 1.015 33 H CA 0.878 56.934 56.048 0.013 0.000 1.429 33 H CB 0.565 30.337 29.762 0.017 0.000 1.429 33 H HN 0.276 nan 8.280 nan 0.000 0.585 34 G N 4.323 112.950 108.800 -0.288 0.000 2.198 34 G HA2 -0.336 3.643 3.960 0.033 0.000 0.260 34 G HA3 -0.336 3.643 3.960 0.033 0.000 0.260 34 G C 1.136 175.989 174.900 -0.079 0.000 1.025 34 G CA 0.571 45.585 45.100 -0.144 0.000 0.769 34 G HN 0.669 nan 8.290 nan 0.000 0.507 35 I N -0.542 119.927 120.570 -0.167 0.000 2.394 35 I HA 0.234 4.424 4.170 0.033 0.000 0.251 35 I C 1.132 177.117 176.117 -0.220 0.000 1.136 35 I CA 0.062 61.214 61.300 -0.247 0.000 1.425 35 I CB -0.182 37.512 38.000 -0.510 0.000 1.079 35 I HN 0.181 nan 8.210 nan 0.000 0.425 36 F N 1.457 121.375 119.950 -0.054 0.000 2.506 36 F HA 0.419 4.963 4.527 0.028 0.000 0.371 36 F C 1.609 177.394 175.800 -0.025 0.000 1.078 36 F CA 0.527 58.507 58.000 -0.034 0.000 1.195 36 F CB 0.163 39.105 39.000 -0.095 0.000 1.099 36 F HN 0.204 nan 8.300 nan 0.000 0.548 37 G N 2.424 111.320 108.800 0.160 0.000 2.199 37 G HA2 -0.298 3.682 3.960 0.033 0.000 0.254 37 G HA3 -0.298 3.682 3.960 0.033 0.000 0.254 37 G C 0.576 175.462 174.900 -0.023 0.000 0.982 37 G CA -0.012 45.114 45.100 0.042 0.000 0.632 37 G HN 0.633 nan 8.290 nan 0.000 0.529 38 R N -0.218 120.291 120.500 0.015 0.000 2.549 38 R HA 0.658 5.018 4.340 0.033 0.000 0.259 38 R C 0.425 176.675 176.300 -0.083 0.000 1.095 38 R CA -0.517 55.595 56.100 0.020 0.000 1.148 38 R CB 0.419 30.772 30.300 0.088 0.000 1.181 38 R HN 0.431 nan 8.270 nan 0.000 0.571 39 H N -1.216 117.843 119.070 -0.018 0.000 2.570 39 H HA 0.237 4.811 4.556 0.031 0.000 0.342 39 H C -0.187 175.082 175.328 -0.100 0.000 1.245 39 H CA -0.176 55.788 56.048 -0.141 0.000 1.318 39 H CB 1.348 31.021 29.762 -0.149 0.000 1.694 39 H HN 0.639 nan 8.280 nan 0.000 0.592 40 S N -0.361 115.274 115.700 -0.109 0.000 2.593 40 S HA 0.345 4.835 4.470 0.033 0.000 0.269 40 S C 1.105 175.587 174.600 -0.195 0.000 1.334 40 S CA -0.176 58.015 58.200 -0.014 0.000 1.015 40 S CB 0.571 63.712 63.200 -0.099 0.000 0.912 40 S HN 1.201 nan 8.310 nan 0.000 0.541 41 G N 1.118 109.583 108.800 -0.557 0.000 2.246 41 G HA2 -0.200 3.780 3.960 0.033 0.000 0.273 41 G HA3 -0.200 3.780 3.960 0.033 0.000 0.273 41 G C 0.255 174.739 174.900 -0.693 0.000 1.055 41 G CA 0.396 44.697 45.100 -1.332 0.000 0.851 41 G HN 0.747 nan 8.290 nan 0.000 0.500 42 Q N -1.325 118.337 119.800 -0.231 0.000 2.149 42 Q HA 0.480 4.840 4.340 0.033 0.000 0.221 42 Q C 1.042 177.165 176.000 0.205 0.000 0.807 42 Q CA 0.388 56.215 55.803 0.039 0.000 1.000 42 Q CB 1.152 29.915 28.738 0.042 0.000 1.157 42 Q HN 1.001 nan 8.270 nan 0.000 0.487 43 A N 1.929 124.985 122.820 0.393 0.000 2.492 43 A HA 0.069 4.409 4.320 0.033 0.000 0.254 43 A C 0.460 178.224 177.584 0.299 0.000 1.091 43 A CA -0.028 52.196 52.037 0.311 0.000 0.768 43 A CB 0.241 19.396 19.000 0.258 0.000 1.028 43 A HN 0.024 nan 8.150 nan 0.000 0.498 44 E N 1.360 121.673 120.200 0.187 0.000 2.493 44 E HA 0.196 4.566 4.350 0.033 0.000 0.255 44 E C 1.365 178.053 176.600 0.146 0.000 0.999 44 E CA 1.606 58.093 56.400 0.146 0.000 0.934 44 E CB 0.412 30.171 29.700 0.098 0.000 0.940 44 E HN 1.357 nan 8.360 nan 0.000 0.473 45 G N 3.618 112.499 108.800 0.135 0.000 2.162 45 G HA2 -0.337 3.643 3.960 0.033 0.000 0.260 45 G HA3 -0.337 3.643 3.960 0.033 0.000 0.260 45 G C -0.116 174.852 174.900 0.113 0.000 0.976 45 G CA 0.644 45.805 45.100 0.102 0.000 0.655 45 G HN 0.543 nan 8.290 nan 0.000 0.533 46 Y N 0.954 121.271 120.300 0.028 0.000 2.387 46 Y HA 0.652 5.221 4.550 0.033 0.000 0.336 46 Y C 0.467 176.344 175.900 -0.038 0.000 1.067 46 Y CA -0.504 57.548 58.100 -0.079 0.000 1.114 46 Y CB 2.086 40.389 38.460 -0.262 0.000 1.208 46 Y HN 0.102 nan 8.280 nan 0.000 0.458 47 S N 6.231 121.507 115.700 -0.707 0.000 3.363 47 S HA 0.312 4.801 4.470 0.033 0.000 0.267 47 S C -0.859 173.530 174.600 -0.352 0.000 1.288 47 S CA -0.341 57.610 58.200 -0.416 0.000 0.948 47 S CB -0.989 61.974 63.200 -0.394 0.000 1.397 47 S HN 0.604 nan 8.310 nan 0.000 0.493 48 Y N 1.866 122.199 120.300 0.056 0.000 2.240 48 Y HA 0.257 4.827 4.550 0.033 0.000 0.341 48 Y C 1.792 177.756 175.900 0.108 0.000 1.326 48 Y CA -0.325 57.906 58.100 0.217 0.000 1.569 48 Y CB 0.330 38.944 38.460 0.255 0.000 1.426 48 Y HN 0.471 nan 8.280 nan 0.000 0.587 49 T N -2.808 111.943 114.554 0.329 0.000 2.816 49 T HA 0.107 4.476 4.350 0.033 0.000 0.282 49 T C 0.394 175.189 174.700 0.157 0.000 0.993 49 T CA -0.653 61.562 62.100 0.191 0.000 0.994 49 T CB 0.819 69.792 68.868 0.174 0.000 1.025 49 T HN 0.503 nan 8.240 nan 0.000 0.529 50 D N 0.800 121.259 120.400 0.099 0.000 2.117 50 D HA -0.001 4.658 4.640 0.033 0.000 0.197 50 D C 2.374 178.709 176.300 0.058 0.000 0.987 50 D CA 1.678 55.716 54.000 0.063 0.000 0.829 50 D CB -0.815 40.010 40.800 0.041 0.000 0.961 50 D HN 0.735 nan 8.370 nan 0.000 0.460 51 A N 1.138 124.002 122.820 0.074 0.000 1.873 51 A HA -0.291 4.048 4.320 0.033 0.000 0.218 51 A C 2.065 179.690 177.584 0.069 0.000 1.193 51 A CA 1.981 54.059 52.037 0.070 0.000 0.629 51 A CB -0.829 18.224 19.000 0.088 0.000 0.826 51 A HN 0.248 nan 8.150 nan 0.000 0.447 52 N N 0.111 118.884 118.700 0.123 0.000 2.039 52 N HA -0.142 4.618 4.740 0.033 0.000 0.193 52 N C 1.832 177.338 175.510 -0.006 0.000 1.044 52 N CA 1.896 55.019 53.050 0.122 0.000 0.847 52 N CB -0.326 38.326 38.487 0.275 0.000 1.030 52 N HN 0.528 nan 8.380 nan 0.000 0.422 53 I N 1.572 122.129 120.570 -0.022 0.000 2.087 53 I HA -0.320 3.870 4.170 0.033 0.000 0.240 53 I C 2.324 178.392 176.117 -0.082 0.000 1.054 53 I CA 1.471 62.718 61.300 -0.090 0.000 1.311 53 I CB -0.212 37.763 38.000 -0.042 0.000 1.024 53 I HN 0.202 nan 8.210 nan 0.000 0.402 54 K N 0.342 120.712 120.400 -0.050 0.000 2.209 54 K HA -0.239 4.101 4.320 0.033 0.000 0.204 54 K C 2.057 178.610 176.600 -0.078 0.000 1.048 54 K CA 1.137 57.390 56.287 -0.056 0.000 0.940 54 K CB -0.214 32.266 32.500 -0.033 0.000 0.729 54 K HN 0.186 nan 8.250 nan 0.000 0.451 55 K N 1.701 122.049 120.400 -0.087 0.000 2.148 55 K HA -0.147 4.192 4.320 0.033 0.000 0.204 55 K C 0.736 177.244 176.600 -0.153 0.000 1.050 55 K CA 0.796 57.005 56.287 -0.130 0.000 0.942 55 K CB -0.157 32.258 32.500 -0.142 0.000 0.724 55 K HN 0.162 nan 8.250 nan 0.000 0.446 56 N N 0.324 118.937 118.700 -0.145 0.000 2.710 56 N HA -0.173 4.587 4.740 0.033 0.000 0.249 56 N C -1.153 174.292 175.510 -0.108 0.000 1.059 56 N CA 0.312 53.288 53.050 -0.124 0.000 0.720 56 N CB -0.875 37.531 38.487 -0.135 0.000 0.983 56 N HN 0.007 nan 8.380 nan 0.000 0.544 57 V N 1.409 121.127 119.914 -0.327 0.000 2.694 57 V HA -0.020 4.119 4.120 0.033 0.000 0.306 57 V C 1.083 176.779 176.094 -0.663 0.000 1.054 57 V CA 0.200 62.161 62.300 -0.564 0.000 1.161 57 V CB 0.958 32.098 31.823 -1.138 0.000 0.916 57 V HN 0.287 nan 8.190 nan 0.000 0.490 58 L N 5.474 126.377 121.223 -0.532 0.000 2.292 58 L HA 0.440 4.799 4.340 0.033 0.000 0.284 58 L C -0.654 175.935 176.870 -0.469 0.000 1.065 58 L CA 0.052 54.522 54.840 -0.617 0.000 0.806 58 L CB 0.779 42.510 42.059 -0.547 0.000 1.175 58 L HN 0.655 nan 8.230 nan 0.000 0.431 59 W N 5.013 126.186 121.300 -0.212 0.000 2.331 59 W HA 0.405 5.087 4.660 0.036 0.000 0.306 59 W C -0.352 176.149 176.519 -0.030 0.000 1.162 59 W CA -0.446 56.788 57.345 -0.185 0.000 1.232 59 W CB 0.977 30.232 29.460 -0.342 0.000 1.235 59 W HN 0.618 nan 8.180 nan 0.000 0.479 60 D N -0.283 120.340 120.400 0.370 0.000 2.592 60 D HA 0.293 4.953 4.640 0.033 0.000 0.263 60 D C 0.427 176.973 176.300 0.410 0.000 1.132 60 D CA -0.664 53.562 54.000 0.377 0.000 0.996 60 D CB 1.122 42.000 40.800 0.130 0.000 1.442 60 D HN 0.219 nan 8.370 nan 0.000 0.486 61 E N -0.414 119.812 120.200 0.044 0.000 2.153 61 E HA -0.074 4.296 4.350 0.033 0.000 0.194 61 E C 1.110 177.608 176.600 -0.171 0.000 0.988 61 E CA 1.168 57.382 56.400 -0.311 0.000 0.811 61 E CB -0.244 28.741 29.700 -1.192 0.000 0.746 61 E HN 0.383 nan 8.360 nan 0.000 0.466 62 N N 0.282 118.964 118.700 -0.029 0.000 2.415 62 N HA -0.009 4.751 4.740 0.033 0.000 0.176 62 N C 1.073 176.625 175.510 0.070 0.000 1.042 62 N CA 0.358 53.441 53.050 0.055 0.000 0.902 62 N CB -0.013 38.525 38.487 0.085 0.000 0.986 62 N HN 0.102 nan 8.380 nan 0.000 0.447 63 N N 1.338 120.097 118.700 0.098 0.000 2.135 63 N HA -0.035 4.724 4.740 0.033 0.000 0.186 63 N C 1.735 177.326 175.510 0.135 0.000 1.027 63 N CA 0.614 53.721 53.050 0.094 0.000 0.849 63 N CB -0.208 38.371 38.487 0.154 0.000 1.002 63 N HN 0.095 nan 8.380 nan 0.000 0.425 64 M N 0.437 120.191 119.600 0.256 0.000 2.080 64 M HA -0.082 4.417 4.480 0.033 0.000 0.260 64 M C 2.190 178.561 176.300 0.118 0.000 1.068 64 M CA 1.376 56.796 55.300 0.200 0.000 1.109 64 M CB -0.704 31.985 32.600 0.148 0.000 1.342 64 M HN 0.029 nan 8.290 nan 0.000 0.405 65 S N -0.086 115.661 115.700 0.078 0.000 2.368 65 S HA -0.191 4.298 4.470 0.033 0.000 0.225 65 S C 1.831 176.450 174.600 0.031 0.000 1.030 65 S CA 1.643 59.882 58.200 0.065 0.000 0.999 65 S CB -0.567 62.687 63.200 0.089 0.000 0.844 65 S HN 0.747 nan 8.310 nan 0.000 0.459 66 E N -0.684 119.505 120.200 -0.018 0.000 2.152 66 E HA -0.202 4.167 4.350 0.033 0.000 0.192 66 E C 1.979 178.476 176.600 -0.172 0.000 0.983 66 E CA 1.082 57.434 56.400 -0.081 0.000 0.818 66 E CB -0.739 28.915 29.700 -0.077 0.000 0.758 66 E HN 0.792 nan 8.360 nan 0.000 0.467 67 Y N 2.118 122.177 120.300 -0.402 0.000 2.089 67 Y HA -0.156 4.410 4.550 0.027 0.000 0.282 67 Y C 2.253 178.145 175.900 -0.012 0.000 1.139 67 Y CA 1.702 59.635 58.100 -0.277 0.000 1.123 67 Y CB -0.127 38.323 38.460 -0.018 0.000 0.980 67 Y HN -0.075 nan 8.280 nan 0.000 0.493 68 L N -0.278 120.894 121.223 -0.086 0.000 2.450 68 L HA -0.186 4.173 4.340 0.033 0.000 0.224 68 L C 2.156 179.027 176.870 0.002 0.000 1.149 68 L CA 1.163 55.956 54.840 -0.078 0.000 0.816 68 L CB -0.766 41.292 42.059 -0.002 0.000 0.932 68 L HN 0.279 nan 8.230 nan 0.000 0.449 69 T N -0.807 113.742 114.554 -0.009 0.000 2.737 69 T HA -0.113 4.257 4.350 0.033 0.000 0.265 69 T C 1.065 175.759 174.700 -0.010 0.000 1.038 69 T CA 1.202 63.309 62.100 0.012 0.000 1.144 69 T CB -0.070 68.814 68.868 0.028 0.000 0.866 69 T HN 0.199 nan 8.240 nan 0.000 0.434 70 N N 0.951 119.643 118.700 -0.014 0.000 2.827 70 N HA 0.243 5.003 4.740 0.033 0.000 0.240 70 N C -3.192 172.331 175.510 0.021 0.000 1.352 70 N CA -1.019 52.025 53.050 -0.010 0.000 0.760 70 N CB 1.549 40.051 38.487 0.026 0.000 1.426 70 N HN 0.004 nan 8.380 nan 0.000 0.561 74 Y N 1.754 122.148 120.300 0.157 0.000 2.133 74 Y HA 0.200 4.759 4.550 0.016 0.000 0.287 74 Y C 0.860 176.882 175.900 0.202 0.000 1.134 74 Y CA 1.642 59.874 58.100 0.219 0.000 1.133 74 Y CB 0.395 39.090 38.460 0.392 0.000 0.987 74 Y HN -0.045 nan 8.280 nan 0.000 0.502 75 I N 2.391 123.147 120.570 0.311 0.000 2.555 75 I HA 0.269 4.459 4.170 0.033 0.000 0.275 75 I C -2.643 173.573 176.117 0.165 0.000 1.082 75 I CA -2.086 59.325 61.300 0.184 0.000 1.167 75 I CB 1.181 39.347 38.000 0.278 0.000 1.312 75 I HN -0.051 nan 8.210 nan 0.000 0.493 76 P HA 0.224 nan 4.420 nan 0.000 0.271 76 P C 0.912 178.260 177.300 0.080 0.000 1.226 76 P CA 0.435 63.584 63.100 0.083 0.000 0.765 76 P CB 0.938 32.669 31.700 0.052 0.000 0.835 77 G N 1.219 110.073 108.800 0.091 0.000 2.184 77 G HA2 -0.191 3.789 3.960 0.033 0.000 0.206 77 G HA3 -0.191 3.789 3.960 0.033 0.000 0.206 77 G C 0.375 175.347 174.900 0.120 0.000 0.995 77 G CA -0.049 45.104 45.100 0.088 0.000 0.651 77 G HN 0.741 nan 8.290 nan 0.000 0.511 78 T N 0.658 115.306 114.554 0.157 0.000 2.918 78 T HA 0.449 4.818 4.350 0.033 0.000 0.302 78 T C 1.704 176.508 174.700 0.174 0.000 1.045 78 T CA 0.833 63.057 62.100 0.206 0.000 1.114 78 T CB 0.736 69.780 68.868 0.294 0.000 0.965 78 T HN 0.503 nan 8.240 nan 0.000 0.540 79 K N 4.463 124.973 120.400 0.183 0.000 2.379 79 K HA 0.127 4.467 4.320 0.033 0.000 0.194 79 K C 1.055 177.744 176.600 0.148 0.000 1.031 79 K CA -0.071 56.303 56.287 0.144 0.000 1.037 79 K CB -0.039 32.537 32.500 0.127 0.000 0.824 79 K HN 0.631 nan 8.250 nan 0.000 0.516 80 M N 2.421 122.138 119.600 0.194 0.000 2.474 80 M HA 0.050 4.550 4.480 0.033 0.000 0.352 80 M C -0.200 176.203 176.300 0.171 0.000 1.690 80 M CA 0.201 55.621 55.300 0.199 0.000 1.112 80 M CB 0.695 33.461 32.600 0.277 0.000 2.062 80 M HN 0.239 nan 8.290 nan 0.000 0.461 81 A N 6.711 129.616 122.820 0.142 0.000 3.197 81 A HA 0.310 4.650 4.320 0.033 0.000 0.263 81 A C -0.822 176.850 177.584 0.146 0.000 1.524 81 A CA -0.431 51.672 52.037 0.110 0.000 1.176 81 A CB -0.629 18.414 19.000 0.072 0.000 1.096 81 A HN 0.832 nan 8.150 nan 0.000 0.655 82 F N -0.115 119.834 119.950 -0.002 0.000 2.493 82 F HA 0.553 5.098 4.527 0.030 0.000 0.329 82 F C 1.061 176.835 175.800 -0.043 0.000 1.126 82 F CA -0.311 57.672 58.000 -0.028 0.000 0.937 82 F CB 1.697 40.674 39.000 -0.038 0.000 1.146 82 F HN 0.174 nan 8.300 nan 0.000 0.442 83 G N 2.882 111.194 108.800 -0.813 0.000 2.572 83 G HA2 0.375 4.354 3.960 0.033 0.000 0.216 83 G HA3 0.375 4.354 3.960 0.033 0.000 0.216 83 G C 0.552 175.082 174.900 -0.617 0.000 1.133 83 G CA 0.445 45.196 45.100 -0.582 0.000 0.791 83 G HN 1.449 nan 8.290 nan 0.000 0.538 84 G N -1.232 106.921 108.800 -1.079 0.000 2.587 84 G HA2 -0.037 3.942 3.960 0.033 0.000 0.686 84 G HA3 -0.037 3.942 3.960 0.033 0.000 0.686 84 G C -0.824 174.009 174.900 -0.113 0.000 1.236 84 G CA -0.833 44.082 45.100 -0.309 0.000 0.820 84 G HN 0.477 nan 8.290 nan 0.000 0.645 85 L N 1.668 122.975 121.223 0.140 0.000 2.272 85 L HA 0.324 4.684 4.340 0.033 0.000 0.284 85 L C 1.699 178.601 176.870 0.053 0.000 1.045 85 L CA -0.801 54.115 54.840 0.125 0.000 0.842 85 L CB 1.064 43.234 42.059 0.184 0.000 1.224 85 L HN 0.789 nan 8.230 nan 0.000 0.430 86 K N 1.772 122.183 120.400 0.019 0.000 2.009 86 K HA -0.124 4.215 4.320 0.033 0.000 0.210 86 K C 0.357 176.972 176.600 0.024 0.000 1.049 86 K CA 1.300 57.592 56.287 0.010 0.000 0.929 86 K CB -0.037 32.459 32.500 -0.006 0.000 0.714 86 K HN 0.339 nan 8.250 nan 0.000 0.440 87 K N 1.781 122.198 120.400 0.029 0.000 2.349 87 K HA -0.014 4.325 4.320 0.033 0.000 0.288 87 K C 0.814 177.440 176.600 0.042 0.000 1.058 87 K CA -0.037 56.269 56.287 0.031 0.000 0.953 87 K CB 1.135 33.651 32.500 0.027 0.000 0.997 87 K HN 0.147 nan 8.250 nan 0.000 0.477 88 E N 4.249 124.474 120.200 0.042 0.000 2.097 88 E HA -0.327 4.042 4.350 0.033 0.000 0.196 88 E C 1.405 178.040 176.600 0.058 0.000 1.000 88 E CA 1.864 58.297 56.400 0.054 0.000 0.804 88 E CB 0.193 29.921 29.700 0.048 0.000 0.740 88 E HN 0.594 nan 8.360 nan 0.000 0.454 89 K N 0.385 120.810 120.400 0.042 0.000 2.063 89 K HA -0.213 4.127 4.320 0.033 0.000 0.208 89 K C 1.694 178.323 176.600 0.048 0.000 1.048 89 K CA 2.010 58.319 56.287 0.037 0.000 0.928 89 K CB -0.209 32.304 32.500 0.022 0.000 0.713 89 K HN 0.032 nan 8.250 nan 0.000 0.442 90 D N 0.933 121.362 120.400 0.049 0.000 2.117 90 D HA -0.114 4.546 4.640 0.033 0.000 0.197 90 D C 2.146 178.490 176.300 0.072 0.000 0.987 90 D CA 1.245 55.278 54.000 0.054 0.000 0.829 90 D CB -0.128 40.705 40.800 0.055 0.000 0.961 90 D HN 0.359 nan 8.370 nan 0.000 0.460 91 R N 0.554 121.102 120.500 0.080 0.000 2.096 91 R HA -0.043 4.317 4.340 0.033 0.000 0.235 91 R C 1.948 178.324 176.300 0.127 0.000 1.127 91 R CA 0.742 56.899 56.100 0.095 0.000 0.968 91 R CB -0.189 30.166 30.300 0.091 0.000 0.861 91 R HN 0.166 nan 8.270 nan 0.000 0.440 92 N N 0.959 119.742 118.700 0.137 0.000 2.142 92 N HA -0.137 4.622 4.740 0.033 0.000 0.186 92 N C 1.220 176.833 175.510 0.172 0.000 1.023 92 N CA 1.331 54.499 53.050 0.196 0.000 0.852 92 N CB -0.383 38.180 38.487 0.126 0.000 0.998 92 N HN 0.168 nan 8.380 nan 0.000 0.424 93 D N 1.049 121.515 120.400 0.110 0.000 2.103 93 D HA -0.150 4.510 4.640 0.033 0.000 0.190 93 D C 2.117 178.490 176.300 0.121 0.000 0.997 93 D CA 0.622 54.678 54.000 0.094 0.000 0.833 93 D CB -0.583 40.252 40.800 0.058 0.000 0.961 93 D HN 0.122 nan 8.370 nan 0.000 0.447 94 L N 0.696 121.989 121.223 0.115 0.000 2.012 94 L HA -0.121 4.239 4.340 0.033 0.000 0.210 94 L C 2.197 179.160 176.870 0.156 0.000 1.073 94 L CA 1.404 56.328 54.840 0.141 0.000 0.748 94 L CB -0.324 41.801 42.059 0.110 0.000 0.891 94 L HN 0.019 nan 8.230 nan 0.000 0.431 95 I N -1.256 119.391 120.570 0.129 0.000 2.614 95 I HA -0.226 3.963 4.170 0.033 0.000 0.258 95 I C 2.052 178.195 176.117 0.043 0.000 1.189 95 I CA 1.159 62.510 61.300 0.085 0.000 1.462 95 I CB -0.614 37.393 38.000 0.011 0.000 1.092 95 I HN 0.298 nan 8.210 nan 0.000 0.442 96 T N -0.045 114.588 114.554 0.131 0.000 2.701 96 T HA -0.227 4.142 4.350 0.033 0.000 0.263 96 T C 1.813 176.531 174.700 0.030 0.000 1.040 96 T CA 1.401 63.570 62.100 0.114 0.000 1.147 96 T CB -0.476 68.471 68.868 0.132 0.000 0.865 96 T HN 0.317 nan 8.240 nan 0.000 0.426 97 Y N 1.700 121.968 120.300 -0.053 0.000 2.165 97 Y HA -0.063 4.506 4.550 0.032 0.000 0.286 97 Y C 2.085 177.865 175.900 -0.200 0.000 1.155 97 Y CA 1.026 59.047 58.100 -0.131 0.000 1.164 97 Y CB -0.554 37.832 38.460 -0.124 0.000 0.978 97 Y HN 0.104 nan 8.280 nan 0.000 0.513 98 L N 0.534 121.661 121.223 -0.159 0.000 2.046 98 L HA -0.261 4.099 4.340 0.033 0.000 0.208 98 L C 2.726 179.512 176.870 -0.141 0.000 1.077 98 L CA 1.882 56.604 54.840 -0.196 0.000 0.747 98 L CB -0.629 41.449 42.059 0.032 0.000 0.896 98 L HN 0.231 nan 8.230 nan 0.000 0.432 99 K N 1.667 121.963 120.400 -0.173 0.000 2.063 99 K HA -0.247 4.093 4.320 0.033 0.000 0.208 99 K C 2.042 178.476 176.600 -0.276 0.000 1.048 99 K CA 2.269 58.338 56.287 -0.364 0.000 0.928 99 K CB 0.037 32.259 32.500 -0.463 0.000 0.713 99 K HN 0.436 nan 8.250 nan 0.000 0.442 100 K N -0.900 119.321 120.400 -0.299 0.000 2.211 100 K HA 0.155 4.494 4.320 0.033 0.000 0.201 100 K C 1.979 178.365 176.600 -0.357 0.000 1.052 100 K CA 0.849 56.973 56.287 -0.272 0.000 0.973 100 K CB -0.098 32.269 32.500 -0.221 0.000 0.766 100 K HN 0.062 nan 8.250 nan 0.000 0.466 101 A N 0.840 123.284 122.820 -0.627 0.000 1.970 101 A HA 0.010 4.349 4.320 0.033 0.000 0.216 101 A C 1.816 179.174 177.584 -0.377 0.000 1.170 101 A CA 0.885 52.469 52.037 -0.754 0.000 0.645 101 A CB -0.665 17.302 19.000 -1.722 0.000 0.816 101 A HN 0.514 nan 8.150 nan 0.000 0.447 102 C N 0.264 119.368 119.300 -0.326 0.000 2.613 102 C HA 0.274 4.754 4.460 0.033 0.000 0.273 102 C C 1.009 175.631 174.990 -0.613 0.000 1.304 102 C CA -0.285 58.544 59.018 -0.314 0.000 1.702 102 C CB -1.597 26.031 27.740 -0.186 0.000 1.792 102 C HN 0.569 nan 8.230 nan 0.000 0.588 103 E N 0.000 119.974 120.200 -0.377 0.000 2.725 103 E HA 0.000 4.370 4.350 0.033 0.000 0.291 103 E CA 0.000 56.251 56.400 -0.249 0.000 0.976 103 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440