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 2z4l_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N -0.937 119.635 120.570 0.004 0.000 3.912 2 I HA 0.335 4.505 4.170 -0.000 0.000 0.272 2 I C -0.578 175.542 176.117 0.005 0.000 1.082 2 I CA -0.102 61.200 61.300 0.005 0.000 1.353 2 I CB -0.017 37.986 38.000 0.006 0.000 1.892 2 I HN 0.474 nan 8.210 nan 0.000 0.394 3 R N 2.641 123.144 120.500 0.005 0.000 2.483 3 R HA 0.574 4.914 4.340 -0.000 0.000 0.303 3 R C -0.732 175.570 176.300 0.003 0.000 0.987 3 R CA -0.395 55.709 56.100 0.005 0.000 0.881 3 R CB 2.291 32.596 30.300 0.008 0.000 1.177 3 R HN 0.119 nan 8.270 nan 0.000 0.451 4 E N 2.390 122.591 120.200 0.001 0.000 2.349 4 E HA 0.014 4.364 4.350 -0.000 0.000 0.265 4 E C 0.698 177.296 176.600 -0.004 0.000 1.064 4 E CA -0.086 56.313 56.400 -0.001 0.000 0.886 4 E CB 1.243 30.942 29.700 -0.002 0.000 1.036 4 E HN 0.700 nan 8.360 nan 0.000 0.413 5 E N 3.083 123.279 120.200 -0.008 0.000 2.274 5 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 5 E C 1.372 177.963 176.600 -0.014 0.000 0.996 5 E CA 0.200 56.592 56.400 -0.014 0.000 0.840 5 E CB 0.089 29.777 29.700 -0.020 0.000 0.772 5 E HN 0.224 nan 8.360 nan 0.000 0.491 6 R N 0.664 121.158 120.500 -0.010 0.000 2.117 6 R HA -0.084 4.256 4.340 -0.000 0.000 0.243 6 R C 2.038 178.333 176.300 -0.007 0.000 1.143 6 R CA 1.015 57.110 56.100 -0.009 0.000 0.968 6 R CB -0.366 29.930 30.300 -0.006 0.000 0.863 6 R HN 0.359 nan 8.270 nan 0.000 0.444 7 L N 0.326 121.546 121.223 -0.004 0.000 2.609 7 L HA 0.164 4.503 4.340 -0.000 0.000 0.230 7 L C 0.785 177.655 176.870 -0.001 0.000 1.087 7 L CA 0.395 55.235 54.840 -0.001 0.000 0.874 7 L CB -0.055 42.006 42.059 0.003 0.000 1.114 7 L HN 0.080 nan 8.230 nan 0.000 0.488 8 L N 2.960 124.181 121.223 -0.005 0.000 3.168 8 L HA -0.023 4.317 4.340 -0.000 0.000 0.253 8 L C 1.221 178.082 176.870 -0.015 0.000 1.384 8 L CA 0.299 55.136 54.840 -0.006 0.000 1.131 8 L CB -0.365 41.688 42.059 -0.010 0.000 1.552 8 L HN 0.249 nan 8.230 nan 0.000 0.431 9 K N -1.405 118.989 120.400 -0.009 0.000 2.593 9 K HA 0.143 4.463 4.320 -0.000 0.000 0.208 9 K C 0.985 177.587 176.600 0.003 0.000 1.051 9 K CA -0.095 56.183 56.287 -0.015 0.000 1.111 9 K CB 0.190 32.681 32.500 -0.015 0.000 0.849 9 K HN 0.094 nan 8.250 nan 0.000 0.479 10 V N 1.257 121.180 119.914 0.016 0.000 2.214 10 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 10 V C 1.253 177.376 176.094 0.049 0.000 1.051 10 V CA 1.124 63.445 62.300 0.036 0.000 1.003 10 V CB -0.588 31.262 31.823 0.046 0.000 0.635 10 V HN 0.398 nan 8.190 nan 0.000 0.447 11 L N 1.970 123.232 121.223 0.066 0.000 2.878 11 L HA -0.107 4.233 4.340 -0.000 0.000 0.285 11 L C 1.564 178.476 176.870 0.069 0.000 1.090 11 L CA 1.163 56.063 54.840 0.101 0.000 1.030 11 L CB -1.590 40.567 42.059 0.163 0.000 1.431 11 L HN 0.399 nan 8.230 nan 0.000 0.456 12 R N 2.020 122.557 120.500 0.062 0.000 2.175 12 R HA 0.406 4.745 4.340 -0.000 0.000 0.202 12 R C 0.322 176.639 176.300 0.029 0.000 1.018 12 R CA 0.890 57.010 56.100 0.035 0.000 1.029 12 R CB 0.655 30.969 30.300 0.022 0.000 0.959 12 R HN 0.746 nan 8.270 nan 0.000 0.480 13 A N 1.298 124.142 122.820 0.040 0.000 2.583 13 A HA 0.387 4.707 4.320 -0.000 0.000 0.298 13 A C -2.837 174.773 177.584 0.044 0.000 1.055 13 A CA -1.209 50.846 52.037 0.029 0.000 0.714 13 A CB 1.679 20.667 19.000 -0.020 0.000 1.277 13 A HN -0.145 nan 8.150 nan 0.000 0.406 14 P HA 0.229 nan 4.420 nan 0.000 0.281 14 P C -0.078 177.257 177.300 0.059 0.000 1.252 14 P CA 0.305 63.430 63.100 0.041 0.000 0.778 14 P CB 1.231 32.942 31.700 0.018 0.000 0.895 15 H N 3.726 122.765 119.070 -0.052 0.000 2.317 15 H HA -0.019 4.537 4.556 -0.000 0.000 0.304 15 H C 0.610 175.908 175.328 -0.051 0.000 1.067 15 H CA 0.866 56.881 56.048 -0.055 0.000 1.352 15 H CB -0.740 29.015 29.762 -0.012 0.000 1.398 15 H HN 0.050 nan 8.280 nan 0.000 0.510 16 V N 1.519 121.403 119.914 -0.050 0.000 5.678 16 V HA -0.253 3.867 4.120 -0.000 0.000 0.205 16 V C -0.291 175.685 176.094 -0.197 0.000 0.703 16 V CA 1.225 63.459 62.300 -0.109 0.000 0.545 16 V CB -2.145 29.629 31.823 -0.081 0.000 0.202 16 V HN 0.409 nan 8.190 nan 0.000 0.481 17 S N 2.494 118.018 115.700 -0.292 0.000 2.561 17 S HA 0.666 5.136 4.470 -0.000 0.000 0.303 17 S C -0.150 174.368 174.600 -0.137 0.000 1.110 17 S CA -0.659 57.358 58.200 -0.305 0.000 1.034 17 S CB 2.195 65.017 63.200 -0.630 0.000 1.010 17 S HN 0.697 nan 8.310 nan 0.000 0.482 18 E N 1.185 121.333 120.200 -0.086 0.000 9.129 18 E HA -0.154 4.196 4.350 -0.000 0.000 0.468 18 E C -0.433 176.155 176.600 -0.020 0.000 1.365 18 E CA 0.207 56.586 56.400 -0.035 0.000 2.372 18 E CB -0.187 29.509 29.700 -0.007 0.000 1.025 18 E HN 0.740 nan 8.360 nan 0.000 0.292 19 K N 0.404 120.801 120.400 -0.006 0.000 2.687 19 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 19 K C 1.230 177.836 176.600 0.011 0.000 1.018 19 K CA 0.748 57.035 56.287 -0.001 0.000 1.035 19 K CB -0.079 32.422 32.500 0.003 0.000 0.834 19 K HN 0.425 nan 8.250 nan 0.000 0.496 20 A N 0.500 123.331 122.820 0.018 0.000 2.080 20 A HA -0.053 4.267 4.320 -0.000 0.000 0.211 20 A C 2.092 179.690 177.584 0.024 0.000 1.708 20 A CA 0.587 52.648 52.037 0.040 0.000 0.825 20 A CB -0.557 18.487 19.000 0.073 0.000 1.261 20 A HN 0.282 nan 8.150 nan 0.000 0.573 21 S N 0.846 116.552 115.700 0.011 0.000 2.392 21 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 21 S C 1.974 176.545 174.600 -0.050 0.000 1.041 21 S CA 2.579 60.758 58.200 -0.035 0.000 1.026 21 S CB -1.451 61.731 63.200 -0.031 0.000 0.845 21 S HN 0.879 nan 8.310 nan 0.000 0.465 22 T N 0.086 114.619 114.554 -0.035 0.000 2.809 22 T HA 0.287 4.637 4.350 -0.000 0.000 0.260 22 T C 2.069 176.757 174.700 -0.021 0.000 1.039 22 T CA 1.023 63.102 62.100 -0.034 0.000 1.141 22 T CB -1.074 67.776 68.868 -0.030 0.000 0.869 22 T HN 0.568 nan 8.240 nan 0.000 0.437 23 A N 2.687 125.503 122.820 -0.007 0.000 1.852 23 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 23 A C 2.131 179.718 177.584 0.006 0.000 1.215 23 A CA 1.754 53.794 52.037 0.004 0.000 0.641 23 A CB -0.949 18.060 19.000 0.016 0.000 0.838 23 A HN 0.498 nan 8.150 nan 0.000 0.450 24 M N -0.037 119.572 119.600 0.016 0.000 3.201 24 M HA 0.080 4.560 4.480 -0.000 0.000 0.194 24 M C 0.938 177.229 176.300 -0.014 0.000 1.313 24 M CA 0.838 56.153 55.300 0.025 0.000 1.332 24 M CB -0.657 31.988 32.600 0.075 0.000 1.542 24 M HN 0.647 nan 8.290 nan 0.000 0.428 25 E N -0.338 119.849 120.200 -0.021 0.000 3.151 25 E HA 0.028 4.378 4.350 -0.000 0.000 0.246 25 E C 0.917 177.500 176.600 -0.029 0.000 1.150 25 E CA 0.131 56.507 56.400 -0.039 0.000 1.806 25 E CB 0.591 30.257 29.700 -0.057 0.000 2.295 25 E HN 0.180 nan 8.360 nan 0.000 1.000 26 K N 0.980 121.366 120.400 -0.022 0.000 2.504 26 K HA 0.070 4.390 4.320 -0.000 0.000 0.195 26 K C 1.710 178.304 176.600 -0.010 0.000 1.036 26 K CA 0.792 57.068 56.287 -0.018 0.000 0.984 26 K CB 0.349 32.840 32.500 -0.015 0.000 0.788 26 K HN 0.034 nan 8.250 nan 0.000 0.488 27 S N 0.745 116.442 115.700 -0.006 0.000 2.545 27 S HA 0.019 4.489 4.470 -0.000 0.000 0.232 27 S C 0.145 174.746 174.600 0.001 0.000 1.070 27 S CA 0.067 58.267 58.200 0.000 0.000 0.923 27 S CB 0.081 63.285 63.200 0.008 0.000 0.806 27 S HN 0.498 nan 8.310 nan 0.000 0.506 28 N N -0.060 118.640 118.700 -0.001 0.000 4.397 28 N HA 0.121 4.861 4.740 -0.000 0.000 0.215 28 N C -0.768 174.741 175.510 -0.002 0.000 1.272 28 N CA 0.222 53.272 53.050 -0.000 0.000 0.813 28 N CB -0.141 38.352 38.487 0.010 0.000 1.493 28 N HN 0.650 nan 8.380 nan 0.000 0.466 29 T N -1.576 112.976 114.554 -0.004 0.000 0.541 29 T HA -0.165 4.185 4.350 -0.000 0.000 0.774 29 T C -0.505 174.164 174.700 -0.051 0.000 0.992 29 T CA 0.351 62.447 62.100 -0.007 0.000 4.077 29 T CB -1.063 67.829 68.868 0.040 0.000 2.303 29 T HN 1.290 nan 8.240 nan 0.000 0.398 30 I N 1.030 121.554 120.570 -0.077 0.000 2.802 30 I HA 0.741 4.911 4.170 -0.000 0.000 0.298 30 I C -0.413 175.598 176.117 -0.176 0.000 1.176 30 I CA -1.062 60.162 61.300 -0.128 0.000 1.025 30 I CB 1.984 39.899 38.000 -0.142 0.000 1.243 30 I HN 1.120 nan 8.210 nan 0.000 0.424 31 V N 5.424 125.206 119.914 -0.221 0.000 2.715 31 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 31 V C -0.971 175.082 176.094 -0.068 0.000 1.054 31 V CA -0.634 61.507 62.300 -0.264 0.000 0.928 31 V CB 1.528 33.049 31.823 -0.503 0.000 1.007 31 V HN 0.845 nan 8.190 nan 0.000 0.437 32 L N -0.235 120.992 121.223 0.005 0.000 2.703 32 L HA 0.543 4.883 4.340 -0.000 0.000 0.257 32 L C -0.625 176.307 176.870 0.104 0.000 0.923 32 L CA -1.092 53.789 54.840 0.068 0.000 0.936 32 L CB 1.871 43.959 42.059 0.049 0.000 1.482 32 L HN 0.861 nan 8.230 nan 0.000 0.432 33 K N 2.332 122.775 120.400 0.073 0.000 2.491 33 K HA 0.315 4.634 4.320 -0.000 0.000 0.279 33 K C -0.442 176.229 176.600 0.118 0.000 1.026 33 K CA 0.290 56.628 56.287 0.084 0.000 1.070 33 K CB 0.557 32.985 32.500 -0.121 0.000 0.887 33 K HN 0.740 nan 8.250 nan 0.000 0.481 34 V N 2.558 122.576 119.914 0.174 0.000 2.380 34 V HA 0.553 4.673 4.120 -0.000 0.000 0.268 34 V C 0.506 176.674 176.094 0.123 0.000 1.008 34 V CA -0.217 62.161 62.300 0.130 0.000 0.823 34 V CB -0.262 31.634 31.823 0.122 0.000 1.053 34 V HN 1.141 nan 8.190 nan 0.000 0.446 35 A N 3.222 126.103 122.820 0.101 0.000 5.476 35 A HA -0.278 4.042 4.320 -0.000 0.000 0.327 35 A C 1.558 179.210 177.584 0.114 0.000 1.778 35 A CA 2.219 54.309 52.037 0.088 0.000 0.721 35 A CB -1.377 17.660 19.000 0.062 0.000 1.388 35 A HN 1.046 nan 8.150 nan 0.000 0.397 36 K N -2.508 117.942 120.400 0.083 0.000 2.563 36 K HA 0.056 4.376 4.320 -0.000 0.000 0.189 36 K C 0.926 177.553 176.600 0.045 0.000 1.803 36 K CA 1.015 57.346 56.287 0.074 0.000 1.139 36 K CB -0.048 32.495 32.500 0.073 0.000 1.648 36 K HN 0.595 nan 8.250 nan 0.000 0.583 37 D N 1.621 122.046 120.400 0.041 0.000 2.107 37 D HA 0.084 4.724 4.640 -0.000 0.000 0.204 37 D C 1.247 177.564 176.300 0.028 0.000 0.978 37 D CA 1.429 55.447 54.000 0.029 0.000 0.852 37 D CB -0.484 40.331 40.800 0.026 0.000 1.008 37 D HN 0.339 nan 8.370 nan 0.000 0.458 38 A N -0.622 122.219 122.820 0.036 0.000 6.115 38 A HA -0.214 4.106 4.320 -0.000 0.000 0.360 38 A C 1.076 178.676 177.584 0.027 0.000 1.861 38 A CA 2.463 54.522 52.037 0.037 0.000 1.013 38 A CB -1.323 17.704 19.000 0.047 0.000 1.278 38 A HN 0.556 nan 8.150 nan 0.000 0.460 39 T N -2.201 112.369 114.554 0.027 0.000 5.269 39 T HA 0.208 4.558 4.350 -0.000 0.000 0.323 39 T C 0.584 175.298 174.700 0.022 0.000 0.952 39 T CA 1.277 63.389 62.100 0.020 0.000 0.434 39 T CB -1.332 67.546 68.868 0.017 0.000 0.604 39 T HN 1.513 nan 8.240 nan 0.000 0.349 40 K N -0.359 120.060 120.400 0.031 0.000 6.796 40 K HA -0.329 3.991 4.320 -0.000 0.000 0.469 40 K C 1.705 178.326 176.600 0.036 0.000 0.368 40 K CA 1.927 58.235 56.287 0.035 0.000 1.945 40 K CB -1.973 30.542 32.500 0.025 0.000 0.693 40 K HN 0.458 nan 8.250 nan 0.000 0.773 41 A N 1.780 124.617 122.820 0.028 0.000 1.841 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 41 A C 1.828 179.430 177.584 0.030 0.000 1.195 41 A CA 2.008 54.061 52.037 0.026 0.000 0.611 41 A CB -0.592 18.420 19.000 0.019 0.000 0.835 41 A HN 0.639 nan 8.150 nan 0.000 0.443 42 E N -0.515 119.701 120.200 0.028 0.000 2.533 42 E HA 0.030 4.380 4.350 -0.000 0.000 0.201 42 E C 1.274 177.897 176.600 0.038 0.000 1.097 42 E CA 0.522 56.939 56.400 0.028 0.000 0.887 42 E CB -0.206 29.507 29.700 0.023 0.000 0.855 42 E HN 0.677 nan 8.360 nan 0.000 0.540 43 I N 0.184 120.782 120.570 0.047 0.000 3.194 43 I HA -0.053 4.117 4.170 -0.000 0.000 0.271 43 I C 2.455 178.616 176.117 0.073 0.000 1.150 43 I CA 0.021 61.360 61.300 0.064 0.000 1.440 43 I CB 0.018 38.058 38.000 0.067 0.000 1.276 43 I HN 0.042 nan 8.210 nan 0.000 0.457 44 K N 1.897 122.334 120.400 0.061 0.000 1.969 44 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 44 K C 2.128 178.766 176.600 0.063 0.000 1.048 44 K CA 2.030 58.354 56.287 0.061 0.000 0.948 44 K CB -0.256 32.271 32.500 0.046 0.000 0.726 44 K HN 0.238 nan 8.250 nan 0.000 0.442 45 A N 0.940 123.788 122.820 0.046 0.000 1.986 45 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 45 A C 2.319 179.927 177.584 0.040 0.000 1.171 45 A CA 2.175 54.235 52.037 0.038 0.000 0.640 45 A CB -0.905 18.111 19.000 0.026 0.000 0.811 45 A HN 0.597 nan 8.150 nan 0.000 0.451 46 A N -0.708 122.141 122.820 0.047 0.000 1.902 46 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 46 A C 1.994 179.620 177.584 0.069 0.000 1.181 46 A CA 1.825 53.887 52.037 0.041 0.000 0.623 46 A CB -0.736 18.295 19.000 0.052 0.000 0.818 46 A HN 0.541 nan 8.150 nan 0.000 0.443 47 V N 0.105 120.106 119.914 0.145 0.000 3.573 47 V HA -0.084 4.036 4.120 -0.000 0.000 0.270 47 V C 2.234 178.454 176.094 0.210 0.000 1.221 47 V CA 0.992 63.467 62.300 0.293 0.000 1.163 47 V CB -0.425 31.560 31.823 0.270 0.000 0.847 47 V HN 0.485 nan 8.190 nan 0.000 0.468 48 Q N 0.116 119.981 119.800 0.108 0.000 2.042 48 Q HA 0.011 4.351 4.340 -0.000 0.000 0.194 48 Q C 2.293 178.323 176.000 0.050 0.000 0.978 48 Q CA 0.858 56.707 55.803 0.076 0.000 0.828 48 Q CB -0.304 28.464 28.738 0.050 0.000 0.901 48 Q HN 0.383 nan 8.270 nan 0.000 0.461 49 K N 0.472 120.883 120.400 0.019 0.000 2.015 49 K HA -0.114 4.206 4.320 -0.000 0.000 0.216 49 K C 1.266 177.847 176.600 -0.033 0.000 1.052 49 K CA 0.893 57.175 56.287 -0.009 0.000 0.937 49 K CB -0.559 31.927 32.500 -0.024 0.000 0.719 49 K HN 0.126 nan 8.250 nan 0.000 0.446 50 L N -0.047 121.123 121.223 -0.089 0.000 2.439 50 L HA 0.153 4.493 4.340 -0.000 0.000 0.259 50 L C 1.581 178.392 176.870 -0.097 0.000 1.129 50 L CA 0.325 55.030 54.840 -0.224 0.000 0.803 50 L CB -0.453 41.314 42.059 -0.487 0.000 1.161 50 L HN 0.423 nan 8.230 nan 0.000 0.462 51 F N -1.531 118.421 119.950 0.004 0.000 2.586 51 F HA -0.387 4.140 4.527 -0.000 0.000 0.638 51 F C 0.856 176.658 175.800 0.004 0.000 0.493 51 F CA 1.176 59.178 58.000 0.004 0.000 0.761 51 F CB -0.705 38.298 39.000 0.005 0.000 1.635 51 F HN 0.642 nan 8.300 nan 0.000 0.259 52 E N -0.056 120.257 120.200 0.187 0.000 2.302 52 E HA -0.070 4.280 4.350 -0.000 0.000 0.186 52 E C -1.072 175.588 176.600 0.099 0.000 1.444 52 E CA 0.472 56.935 56.400 0.106 0.000 0.671 52 E CB -1.024 28.717 29.700 0.069 0.000 1.122 52 E HN 0.291 nan 8.360 nan 0.000 0.366 53 V N 0.514 120.489 119.914 0.102 0.000 3.074 53 V HA 0.198 4.318 4.120 -0.000 0.000 0.314 53 V C 1.572 177.695 176.094 0.047 0.000 1.117 53 V CA -0.958 61.379 62.300 0.062 0.000 1.014 53 V CB 1.918 33.766 31.823 0.043 0.000 1.057 53 V HN 0.220 nan 8.190 nan 0.000 0.438 54 E N 0.764 120.982 120.200 0.030 0.000 2.021 54 E HA -0.123 4.226 4.350 -0.000 0.000 0.200 54 E C 0.457 177.075 176.600 0.029 0.000 1.015 54 E CA 1.596 58.011 56.400 0.026 0.000 0.824 54 E CB -0.223 29.487 29.700 0.017 0.000 0.762 54 E HN 0.697 nan 8.360 nan 0.000 0.454 55 V N 2.547 122.477 119.914 0.025 0.000 5.198 55 V HA -0.218 3.902 4.120 -0.000 0.000 0.348 55 V C 1.134 177.245 176.094 0.027 0.000 0.661 55 V CA 1.149 63.466 62.300 0.029 0.000 1.358 55 V CB -1.642 30.207 31.823 0.043 0.000 1.628 55 V HN 0.417 nan 8.190 nan 0.000 0.466 56 E N 1.746 121.959 120.200 0.023 0.000 2.001 56 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 56 E C 1.196 177.810 176.600 0.024 0.000 1.002 56 E CA 2.027 58.440 56.400 0.021 0.000 0.819 56 E CB 0.437 30.148 29.700 0.018 0.000 0.769 56 E HN 0.635 nan 8.360 nan 0.000 0.454 57 V N -1.171 118.760 119.914 0.028 0.000 4.114 57 V HA 0.575 4.694 4.120 -0.000 0.000 0.293 57 V C -1.187 174.932 176.094 0.041 0.000 1.371 57 V CA -0.204 62.114 62.300 0.030 0.000 0.929 57 V CB 1.936 33.775 31.823 0.026 0.000 1.281 57 V HN 0.128 nan 8.190 nan 0.000 0.468 58 V N 2.619 122.560 119.914 0.045 0.000 3.099 58 V HA 0.415 4.535 4.120 -0.000 0.000 0.249 58 V C -1.916 174.211 176.094 0.054 0.000 1.451 58 V CA -0.716 61.621 62.300 0.063 0.000 0.923 58 V CB 1.427 33.285 31.823 0.059 0.000 1.099 58 V HN 0.907 nan 8.190 nan 0.000 0.486 59 N N 4.328 123.070 118.700 0.069 0.000 2.425 59 N HA 0.614 5.354 4.740 -0.000 0.000 0.268 59 N C -0.034 175.486 175.510 0.016 0.000 0.991 59 N CA 0.152 53.205 53.050 0.005 0.000 0.931 59 N CB 2.188 40.634 38.487 -0.068 0.000 1.130 59 N HN 0.931 nan 8.380 nan 0.000 0.493 60 T N -0.660 113.887 114.554 -0.012 0.000 2.938 60 T HA 0.843 5.193 4.350 -0.000 0.000 0.285 60 T C -0.355 174.301 174.700 -0.074 0.000 1.028 60 T CA -0.667 61.433 62.100 0.000 0.000 1.005 60 T CB 1.382 70.262 68.868 0.021 0.000 1.157 60 T HN 0.408 nan 8.240 nan 0.000 0.550 61 L N -1.122 120.052 121.223 -0.082 0.000 2.789 61 L HA 0.771 5.111 4.340 -0.000 0.000 0.258 61 L C -1.317 175.441 176.870 -0.187 0.000 0.966 61 L CA -1.193 53.564 54.840 -0.139 0.000 0.916 61 L CB 0.902 42.850 42.059 -0.186 0.000 1.475 61 L HN 0.560 nan 8.230 nan 0.000 0.418 62 V N 1.067 120.862 119.914 -0.198 0.000 3.036 62 V HA 0.750 4.870 4.120 -0.000 0.000 0.308 62 V C -0.208 175.651 176.094 -0.392 0.000 1.070 62 V CA -0.614 61.531 62.300 -0.257 0.000 1.056 62 V CB 1.685 33.411 31.823 -0.160 0.000 1.084 62 V HN 0.623 nan 8.190 nan 0.000 0.471 63 V N 2.384 121.969 119.914 -0.548 0.000 2.419 63 V HA 0.290 4.409 4.120 -0.000 0.000 0.287 63 V C 0.643 176.541 176.094 -0.326 0.000 1.017 63 V CA -0.780 61.157 62.300 -0.605 0.000 0.844 63 V CB 1.098 32.139 31.823 -1.303 0.000 1.011 63 V HN 0.805 nan 8.190 nan 0.000 0.429 64 K N 3.241 123.536 120.400 -0.174 0.000 2.242 64 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 64 K C 1.206 177.798 176.600 -0.013 0.000 1.045 64 K CA 1.387 57.629 56.287 -0.075 0.000 0.930 64 K CB -0.548 31.922 32.500 -0.051 0.000 0.726 64 K HN 1.298 nan 8.250 nan 0.000 0.462 65 G N -0.170 108.642 108.800 0.020 0.000 2.829 65 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.628 65 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.628 65 G C -0.745 174.201 174.900 0.078 0.000 1.412 65 G CA -0.154 45.020 45.100 0.122 0.000 0.864 65 G HN 0.165 nan 8.290 nan 0.000 0.544 66 K N -1.568 118.883 120.400 0.084 0.000 2.316 66 K HA 0.837 5.156 4.320 -0.000 0.000 0.234 66 K C -0.745 175.876 176.600 0.035 0.000 1.054 66 K CA -0.697 55.621 56.287 0.052 0.000 0.879 66 K CB 2.597 35.130 32.500 0.054 0.000 1.252 66 K HN 1.147 nan 8.250 nan 0.000 0.471 67 V N 1.282 121.208 119.914 0.020 0.000 2.891 67 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 67 V C -1.707 174.386 176.094 -0.002 0.000 1.171 67 V CA -0.361 61.943 62.300 0.007 0.000 0.943 67 V CB 1.894 33.721 31.823 0.006 0.000 1.037 67 V HN 0.845 nan 8.190 nan 0.000 0.427 68 K N 3.643 124.032 120.400 -0.018 0.000 2.089 68 K HA 0.777 5.097 4.320 -0.000 0.000 0.312 68 K C -0.281 176.285 176.600 -0.056 0.000 0.959 68 K CA -0.260 56.010 56.287 -0.028 0.000 0.693 68 K CB -0.125 32.357 32.500 -0.029 0.000 3.498 68 K HN 0.965 nan 8.250 nan 0.000 1.230 69 R N 0.586 121.022 120.500 -0.107 0.000 1.821 69 R HA -0.118 4.222 4.340 -0.000 0.000 0.423 69 R C -1.406 174.810 176.300 -0.140 0.000 1.315 69 R CA 0.358 56.325 56.100 -0.222 0.000 1.044 69 R CB -1.346 28.849 30.300 -0.175 0.000 3.027 69 R HN 0.811 nan 8.270 nan 0.000 0.557 70 H N 2.656 121.731 119.070 0.008 0.000 2.509 70 H HA 0.724 5.280 4.556 -0.000 0.000 0.359 70 H C 1.427 176.759 175.328 0.007 0.000 1.253 70 H CA -0.025 56.028 56.048 0.007 0.000 1.373 70 H CB 0.198 29.963 29.762 0.006 0.000 1.555 70 H HN 1.214 nan 8.280 nan 0.000 0.586 71 G N 0.508 109.427 108.800 0.199 0.000 2.634 71 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.309 71 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.309 71 G C 0.805 175.754 174.900 0.082 0.000 1.265 71 G CA 0.998 46.161 45.100 0.105 0.000 0.998 71 G HN 0.965 nan 8.290 nan 0.000 0.551 72 Q N 0.037 119.879 119.800 0.069 0.000 2.384 72 Q HA 0.269 4.609 4.340 -0.000 0.000 0.207 72 Q C 1.233 177.263 176.000 0.049 0.000 0.904 72 Q CA -0.031 55.800 55.803 0.048 0.000 0.933 72 Q CB 0.424 29.182 28.738 0.033 0.000 1.077 72 Q HN 0.460 nan 8.270 nan 0.000 0.522 73 R N 0.836 121.380 120.500 0.073 0.000 2.543 73 R HA 0.512 4.852 4.340 -0.000 0.000 0.268 73 R C -0.545 175.772 176.300 0.027 0.000 1.067 73 R CA -0.683 55.449 56.100 0.054 0.000 1.142 73 R CB 0.745 31.091 30.300 0.077 0.000 1.110 73 R HN 0.100 nan 8.270 nan 0.000 0.549 74 I N -1.285 119.288 120.570 0.005 0.000 2.730 74 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 74 I C -0.695 175.406 176.117 -0.027 0.000 1.089 74 I CA -0.341 60.950 61.300 -0.014 0.000 1.041 74 I CB 2.416 40.415 38.000 -0.003 0.000 1.235 74 I HN 0.624 nan 8.210 nan 0.000 0.423 75 G N 5.781 114.556 108.800 -0.041 0.000 2.702 75 G HA2 0.535 4.495 3.960 -0.000 0.000 0.295 75 G HA3 0.535 4.495 3.960 -0.000 0.000 0.295 75 G C -1.089 173.800 174.900 -0.020 0.000 1.446 75 G CA -0.653 44.425 45.100 -0.038 0.000 0.983 75 G HN 0.470 nan 8.290 nan 0.000 0.520 76 R N 1.970 122.467 120.500 -0.005 0.000 2.346 76 R HA 0.385 4.725 4.340 -0.000 0.000 0.311 76 R C 0.598 176.908 176.300 0.017 0.000 0.983 76 R CA -0.637 55.468 56.100 0.007 0.000 0.880 76 R CB 2.105 32.411 30.300 0.011 0.000 1.100 76 R HN 0.571 nan 8.270 nan 0.000 0.453 77 R N 0.518 121.036 120.500 0.029 0.000 2.983 77 R HA 0.224 4.564 4.340 -0.000 0.000 0.241 77 R C 0.094 176.430 176.300 0.061 0.000 1.202 77 R CA -0.111 56.016 56.100 0.045 0.000 1.080 77 R CB 0.271 30.610 30.300 0.066 0.000 1.019 77 R HN 0.458 nan 8.270 nan 0.000 0.527 78 S N -0.039 115.717 115.700 0.092 0.000 2.568 78 S HA 0.251 4.721 4.470 -0.000 0.000 0.302 78 S C -0.977 173.749 174.600 0.211 0.000 1.082 78 S CA -0.917 57.352 58.200 0.115 0.000 1.009 78 S CB 1.576 64.831 63.200 0.091 0.000 1.069 78 S HN 0.338 nan 8.310 nan 0.000 0.500 79 D N 2.064 122.567 120.400 0.171 0.000 2.312 79 D HA 0.441 5.081 4.640 -0.000 0.000 0.248 79 D C -0.348 176.124 176.300 0.287 0.000 1.086 79 D CA -0.254 53.843 54.000 0.162 0.000 0.948 79 D CB 0.991 41.818 40.800 0.044 0.000 1.162 79 D HN 0.599 nan 8.370 nan 0.000 0.446 80 W N -0.490 120.804 121.300 -0.010 0.000 2.923 80 W HA 0.518 5.178 4.660 -0.000 0.000 0.373 80 W C -1.594 174.916 176.519 -0.015 0.000 1.205 80 W CA -0.902 56.436 57.345 -0.012 0.000 1.180 80 W CB 0.881 30.330 29.460 -0.018 0.000 1.477 80 W HN 0.210 nan 8.180 nan 0.000 0.581 81 K N 1.429 121.950 120.400 0.202 0.000 2.328 81 K HA 0.478 4.798 4.320 -0.000 0.000 0.246 81 K C -0.520 176.195 176.600 0.192 0.000 0.955 81 K CA -0.491 55.804 56.287 0.015 0.000 0.817 81 K CB 2.319 34.852 32.500 0.055 0.000 1.208 81 K HN 0.314 nan 8.250 nan 0.000 0.432 82 K N 1.457 121.884 120.400 0.046 0.000 2.123 82 K HA 0.440 4.760 4.320 -0.000 0.000 0.248 82 K C 0.076 176.818 176.600 0.237 0.000 0.969 82 K CA -0.252 56.164 56.287 0.216 0.000 0.882 82 K CB 1.787 34.430 32.500 0.238 0.000 1.080 82 K HN 0.760 nan 8.250 nan 0.000 0.441 83 A N 1.560 124.511 122.820 0.218 0.000 1.865 83 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 83 A C -0.507 177.236 177.584 0.264 0.000 1.315 83 A CA 0.697 52.837 52.037 0.172 0.000 0.605 83 A CB -0.665 18.387 19.000 0.086 0.000 0.984 83 A HN 0.791 nan 8.150 nan 0.000 0.470 84 Y N -1.551 118.770 120.300 0.034 0.000 2.944 84 Y HA -0.161 4.389 4.550 -0.000 0.000 0.136 84 Y C 1.077 176.985 175.900 0.014 0.000 1.830 84 Y CA 0.099 58.211 58.100 0.020 0.000 0.957 84 Y CB -1.985 36.482 38.460 0.012 0.000 1.558 84 Y HN 0.079 nan 8.280 nan 0.000 0.345 85 V N -0.055 119.907 119.914 0.081 0.000 2.331 85 V HA -0.069 4.051 4.120 -0.000 0.000 0.242 85 V C 1.212 177.336 176.094 0.050 0.000 1.034 85 V CA 1.396 63.730 62.300 0.057 0.000 1.027 85 V CB -0.356 31.475 31.823 0.013 0.000 0.667 85 V HN 1.178 nan 8.190 nan 0.000 0.457 86 T N -0.138 114.435 114.554 0.031 0.000 0.561 86 T HA -0.181 4.169 4.350 -0.000 0.000 0.771 86 T C -1.123 173.586 174.700 0.015 0.000 0.992 86 T CA 0.162 62.278 62.100 0.027 0.000 4.065 86 T CB -1.907 66.988 68.868 0.045 0.000 2.296 86 T HN 0.370 nan 8.240 nan 0.000 0.396 87 L N 3.841 125.067 121.223 0.003 0.000 2.385 87 L HA 0.599 4.939 4.340 -0.000 0.000 0.273 87 L C 1.580 178.452 176.870 0.005 0.000 0.990 87 L CA -1.587 53.255 54.840 0.003 0.000 0.821 87 L CB 1.558 43.610 42.059 -0.011 0.000 1.279 87 L HN 0.503 nan 8.230 nan 0.000 0.412 88 K N 1.492 121.898 120.400 0.009 0.000 1.980 88 K HA -0.138 4.182 4.320 -0.000 0.000 0.229 88 K C 0.626 177.229 176.600 0.005 0.000 1.026 88 K CA 1.694 57.986 56.287 0.009 0.000 1.055 88 K CB 0.103 32.610 32.500 0.010 0.000 0.741 88 K HN 0.598 nan 8.250 nan 0.000 0.448 89 E N -1.405 118.798 120.200 0.005 0.000 2.714 89 E HA 0.154 4.504 4.350 -0.000 0.000 0.219 89 E C 1.161 177.762 176.600 0.003 0.000 0.979 89 E CA 0.101 56.503 56.400 0.003 0.000 1.092 89 E CB 0.825 30.527 29.700 0.004 0.000 1.049 89 E HN 0.480 nan 8.360 nan 0.000 0.487 90 G N 0.933 109.735 108.800 0.003 0.000 2.920 90 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.208 90 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.208 90 G C 0.605 175.502 174.900 -0.005 0.000 1.159 90 G CA -0.178 44.925 45.100 0.005 0.000 0.784 90 G HN 0.100 nan 8.290 nan 0.000 0.535 91 Q N 0.562 120.356 119.800 -0.011 0.000 2.465 91 Q HA 0.157 4.497 4.340 -0.000 0.000 0.237 91 Q C 0.406 176.395 176.000 -0.018 0.000 1.288 91 Q CA 0.045 55.835 55.803 -0.022 0.000 0.888 91 Q CB 0.000 28.726 28.738 -0.021 0.000 1.570 91 Q HN 0.508 nan 8.270 nan 0.000 0.532 92 N N 0.482 119.171 118.700 -0.019 0.000 2.672 92 N HA 0.103 4.843 4.740 -0.000 0.000 0.229 92 N C -0.193 175.306 175.510 -0.018 0.000 1.043 92 N CA -0.106 52.937 53.050 -0.012 0.000 0.932 92 N CB 0.655 39.140 38.487 -0.003 0.000 1.500 92 N HN 0.201 nan 8.380 nan 0.000 0.445 93 L N 0.000 121.208 121.223 -0.025 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 93 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502