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 1bgy_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIE 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.645 174.600 0.074 0.000 0.000 1 S CA 0.000 58.239 58.200 0.066 0.000 0.000 1 S CB 0.000 63.242 63.200 0.070 0.000 0.000 2 H N 2.073 121.146 119.070 0.005 0.000 2.543 2 H HA 0.301 4.857 4.556 -0.000 0.000 0.269 2 H C 1.187 176.520 175.328 0.007 0.000 1.005 2 H CA 1.255 57.307 56.048 0.006 0.000 1.146 2 H CB -0.543 29.223 29.762 0.006 0.000 1.353 2 H HN 0.560 nan 8.280 nan 0.000 0.595 3 T N -2.704 111.618 114.554 -0.386 0.000 3.014 3 T HA -0.021 4.329 4.350 -0.000 0.000 0.250 3 T C 1.052 175.667 174.700 -0.140 0.000 1.060 3 T CA 0.314 62.211 62.100 -0.338 0.000 1.040 3 T CB -0.097 68.587 68.868 -0.308 0.000 0.971 3 T HN 0.188 nan 8.240 nan 0.000 0.497 4 D N 1.743 122.093 120.400 -0.082 0.000 2.400 4 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 4 D C 0.007 176.293 176.300 -0.023 0.000 1.184 4 D CA -0.299 53.677 54.000 -0.040 0.000 0.853 4 D CB -0.687 40.100 40.800 -0.022 0.000 0.944 4 D HN 0.617 nan 8.370 nan 0.000 0.501 5 I N -1.388 119.165 120.570 -0.028 0.000 2.440 5 I HA 0.450 4.620 4.170 -0.000 0.000 0.294 5 I C -0.542 175.574 176.117 -0.002 0.000 0.995 5 I CA -0.871 60.427 61.300 -0.003 0.000 1.306 5 I CB 1.354 39.363 38.000 0.014 0.000 1.407 5 I HN -0.278 nan 8.210 nan 0.000 0.501 6 K N 4.814 125.219 120.400 0.010 0.000 2.422 6 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 6 K C -1.128 175.493 176.600 0.034 0.000 0.933 6 K CA -0.835 55.461 56.287 0.016 0.000 0.798 6 K CB 1.582 34.087 32.500 0.007 0.000 1.238 6 K HN 0.416 nan 8.250 nan 0.000 0.428 7 V N 2.867 122.814 119.914 0.056 0.000 2.555 7 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 7 V C -1.721 174.418 176.094 0.075 0.000 1.044 7 V CA -1.328 61.033 62.300 0.101 0.000 1.026 7 V CB -0.089 31.826 31.823 0.153 0.000 0.981 7 V HN 0.765 nan 8.190 nan 0.000 0.480 8 P HA 0.129 nan 4.420 nan 0.000 0.270 8 P C -0.541 176.631 177.300 -0.213 0.000 1.223 8 P CA -0.422 62.597 63.100 -0.135 0.000 0.785 8 P CB 0.387 31.952 31.700 -0.224 0.000 0.923 9 D N 0.446 120.731 120.400 -0.190 0.000 2.382 9 D HA 0.033 4.673 4.640 -0.000 0.000 0.259 9 D C -0.164 176.022 176.300 -0.190 0.000 1.224 9 D CA 0.102 54.041 54.000 -0.101 0.000 0.894 9 D CB -0.117 40.649 40.800 -0.056 0.000 1.127 9 D HN 0.158 nan 8.370 nan 0.000 0.487 10 F N 1.051 121.052 119.950 0.085 0.000 2.678 10 F HA -0.004 4.523 4.527 -0.000 0.000 0.305 10 F C 2.416 178.295 175.800 0.132 0.000 1.090 10 F CA -0.077 58.007 58.000 0.140 0.000 1.272 10 F CB 0.069 39.123 39.000 0.089 0.000 1.060 10 F HN 0.330 nan 8.300 nan 0.000 0.576 11 S N -0.720 115.093 115.700 0.188 0.000 2.440 11 S HA -0.236 4.234 4.470 -0.000 0.000 0.240 11 S C 1.469 176.106 174.600 0.062 0.000 1.014 11 S CA 1.740 60.006 58.200 0.109 0.000 0.980 11 S CB -0.362 62.870 63.200 0.053 0.000 0.775 11 S HN 0.295 nan 8.310 nan 0.000 0.499 12 D N 0.677 121.089 120.400 0.021 0.000 2.123 12 D HA 0.020 4.660 4.640 -0.000 0.000 0.200 12 D C 1.483 177.698 176.300 -0.143 0.000 0.976 12 D CA 1.083 54.998 54.000 -0.141 0.000 0.831 12 D CB -0.391 40.195 40.800 -0.356 0.000 0.974 12 D HN 0.540 nan 8.370 nan 0.000 0.469 13 Y N 1.178 121.541 120.300 0.105 0.000 2.475 13 Y HA 0.048 4.598 4.550 -0.000 0.000 0.289 13 Y C 1.479 177.436 175.900 0.095 0.000 1.121 13 Y CA 0.353 58.528 58.100 0.125 0.000 1.257 13 Y CB 0.021 38.618 38.460 0.229 0.000 1.026 13 Y HN -0.098 nan 8.280 nan 0.000 0.555 14 R N 1.830 122.464 120.500 0.223 0.000 2.527 14 R HA 0.488 4.828 4.340 -0.000 0.000 0.236 14 R C -0.007 176.332 176.300 0.065 0.000 1.257 14 R CA -0.699 55.474 56.100 0.121 0.000 1.088 14 R CB 0.387 30.747 30.300 0.099 0.000 1.396 14 R HN 0.058 nan 8.270 nan 0.000 0.571 15 R N -1.445 119.075 120.500 0.034 0.000 2.905 15 R HA 0.403 4.743 4.340 -0.000 0.000 0.260 15 R C -2.368 173.928 176.300 -0.007 0.000 1.086 15 R CA -2.051 54.053 56.100 0.006 0.000 0.978 15 R CB 0.409 30.703 30.300 -0.011 0.000 1.215 15 R HN 0.196 nan 8.270 nan 0.000 0.480 16 P HA -0.324 nan 4.420 nan 0.000 0.209 16 P C 0.805 178.091 177.300 -0.024 0.000 1.080 16 P CA 1.839 64.922 63.100 -0.028 0.000 0.971 16 P CB -0.212 31.459 31.700 -0.047 0.000 0.768 17 E N -0.667 119.512 120.200 -0.034 0.000 2.136 17 E HA -0.190 4.160 4.350 -0.000 0.000 0.208 17 E C 1.253 177.844 176.600 -0.015 0.000 1.035 17 E CA 1.928 58.311 56.400 -0.029 0.000 0.838 17 E CB -0.867 28.809 29.700 -0.039 0.000 0.748 17 E HN 0.310 nan 8.360 nan 0.000 0.459 18 V N -0.777 119.131 119.914 -0.009 0.000 2.802 18 V HA 0.211 4.331 4.120 -0.000 0.000 0.350 18 V C 0.629 176.728 176.094 0.009 0.000 1.233 18 V CA -0.245 62.054 62.300 -0.001 0.000 1.337 18 V CB 0.693 32.514 31.823 -0.002 0.000 1.497 18 V HN 0.033 nan 8.190 nan 0.000 0.616 19 L N 0.300 121.528 121.223 0.008 0.000 2.590 19 L HA 0.527 4.867 4.340 -0.000 0.000 0.227 19 L C 0.789 177.669 176.870 0.016 0.000 1.099 19 L CA 0.870 55.720 54.840 0.016 0.000 0.872 19 L CB -0.168 41.897 42.059 0.011 0.000 1.088 19 L HN 0.493 nan 8.230 nan 0.000 0.479 20 D N -0.535 119.871 120.400 0.010 0.000 2.398 20 D HA 0.022 4.662 4.640 -0.000 0.000 0.250 20 D C 1.395 177.703 176.300 0.013 0.000 1.287 20 D CA 0.275 54.280 54.000 0.009 0.000 0.992 20 D CB 0.849 41.651 40.800 0.004 0.000 1.071 20 D HN 0.045 nan 8.370 nan 0.000 0.514 21 S N 1.462 117.172 115.700 0.017 0.000 2.409 21 S HA -0.222 4.248 4.470 -0.000 0.000 0.237 21 S C 1.629 176.238 174.600 0.014 0.000 1.060 21 S CA 1.851 60.063 58.200 0.019 0.000 1.052 21 S CB -0.197 63.016 63.200 0.020 0.000 0.871 21 S HN 0.719 nan 8.310 nan 0.000 0.465 22 T N -1.712 112.848 114.554 0.010 0.000 3.269 22 T HA 0.589 4.939 4.350 -0.000 0.000 0.269 22 T C -0.303 174.400 174.700 0.006 0.000 0.993 22 T CA -0.510 61.594 62.100 0.007 0.000 0.909 22 T CB 0.191 69.063 68.868 0.006 0.000 1.115 22 T HN -0.047 nan 8.240 nan 0.000 0.543 23 K N 0.819 121.223 120.400 0.006 0.000 2.536 23 K HA 0.611 4.931 4.320 -0.000 0.000 0.269 23 K C -0.317 176.285 176.600 0.004 0.000 0.965 23 K CA -0.646 55.643 56.287 0.004 0.000 0.860 23 K CB 2.192 34.693 32.500 0.002 0.000 1.423 23 K HN 0.078 nan 8.250 nan 0.000 0.438 24 S N 0.448 116.149 115.700 0.003 0.000 2.554 24 S HA 0.033 4.503 4.470 -0.000 0.000 0.290 24 S C 0.196 174.797 174.600 0.002 0.000 1.309 24 S CA 0.688 58.890 58.200 0.003 0.000 1.047 24 S CB 0.125 63.327 63.200 0.003 0.000 0.828 24 S HN 0.510 nan 8.310 nan 0.000 0.509 25 S N 3.124 118.825 115.700 0.002 0.000 2.559 25 S HA 0.221 4.691 4.470 -0.000 0.000 0.226 25 S C 1.602 176.204 174.600 0.002 0.000 1.030 25 S CA -0.456 57.744 58.200 0.001 0.000 0.956 25 S CB 0.078 63.277 63.200 -0.001 0.000 0.900 25 S HN 0.700 nan 8.310 nan 0.000 0.510 26 K N 1.471 121.874 120.400 0.004 0.000 2.097 26 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 26 K C 1.059 177.664 176.600 0.008 0.000 1.050 26 K CA 0.915 57.206 56.287 0.007 0.000 0.938 26 K CB 0.045 32.549 32.500 0.007 0.000 0.718 26 K HN 0.208 nan 8.250 nan 0.000 0.442 27 E N 0.032 120.235 120.200 0.005 0.000 2.437 27 E HA 0.043 4.393 4.350 -0.000 0.000 0.189 27 E C 0.891 177.493 176.600 0.003 0.000 1.054 27 E CA 0.125 56.528 56.400 0.005 0.000 0.874 27 E CB 0.823 30.526 29.700 0.004 0.000 1.011 27 E HN 0.196 nan 8.360 nan 0.000 0.474 28 S N -0.169 115.532 115.700 0.002 0.000 2.694 28 S HA 0.005 4.475 4.470 -0.000 0.000 0.225 28 S C 1.902 176.502 174.600 0.000 0.000 1.012 28 S CA -0.120 58.079 58.200 -0.002 0.000 0.896 28 S CB 0.053 63.250 63.200 -0.005 0.000 0.838 28 S HN 0.043 nan 8.310 nan 0.000 0.604 29 S N 2.133 117.835 115.700 0.003 0.000 2.537 29 S HA -0.022 4.448 4.470 -0.000 0.000 0.240 29 S C 1.563 176.175 174.600 0.019 0.000 0.981 29 S CA 0.480 58.684 58.200 0.007 0.000 0.948 29 S CB -0.312 62.891 63.200 0.004 0.000 0.759 29 S HN 0.328 nan 8.310 nan 0.000 0.531 30 E N 1.574 121.788 120.200 0.023 0.000 2.085 30 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 30 E C 2.264 178.893 176.600 0.048 0.000 0.994 30 E CA 1.350 57.772 56.400 0.035 0.000 0.801 30 E CB -0.207 29.509 29.700 0.028 0.000 0.743 30 E HN 0.577 nan 8.360 nan 0.000 0.453 31 A N 1.529 124.372 122.820 0.039 0.000 1.935 31 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 31 A C 2.134 179.760 177.584 0.070 0.000 1.178 31 A CA 1.063 53.132 52.037 0.053 0.000 0.640 31 A CB -0.398 18.622 19.000 0.034 0.000 0.825 31 A HN 0.201 nan 8.150 nan 0.000 0.447 32 R N 0.869 121.392 120.500 0.039 0.000 2.119 32 R HA -0.241 4.099 4.340 -0.000 0.000 0.246 32 R C 1.550 177.873 176.300 0.037 0.000 1.146 32 R CA 2.192 58.319 56.100 0.044 0.000 0.962 32 R CB -0.509 29.796 30.300 0.008 0.000 0.863 32 R HN 0.514 nan 8.270 nan 0.000 0.442 33 K N -0.083 120.319 120.400 0.004 0.000 2.217 33 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 33 K C 2.226 178.821 176.600 -0.009 0.000 1.051 33 K CA 0.961 57.193 56.287 -0.092 0.000 0.952 33 K CB -0.126 32.373 32.500 -0.002 0.000 0.736 33 K HN 0.408 nan 8.250 nan 0.000 0.453 34 G N 1.607 110.470 108.800 0.104 0.000 2.421 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 34 G C 1.322 176.303 174.900 0.135 0.000 1.171 34 G CA 0.444 45.631 45.100 0.145 0.000 0.775 34 G HN 0.278 nan 8.290 nan 0.000 0.543 35 F N 2.031 121.971 119.950 -0.016 0.000 2.102 35 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 35 F C 2.849 178.622 175.800 -0.044 0.000 1.105 35 F CA 1.784 59.771 58.000 -0.022 0.000 1.239 35 F CB -0.442 38.539 39.000 -0.031 0.000 0.991 35 F HN 0.147 nan 8.300 nan 0.000 0.474 36 S N -0.418 115.186 115.700 -0.160 0.000 2.344 36 S HA -0.216 4.254 4.470 -0.000 0.000 0.217 36 S C 1.848 176.289 174.600 -0.265 0.000 1.033 36 S CA 1.599 59.590 58.200 -0.348 0.000 1.017 36 S CB -0.759 62.218 63.200 -0.371 0.000 0.941 36 S HN 0.477 nan 8.310 nan 0.000 0.430 37 Y N 1.393 121.650 120.300 -0.071 0.000 2.241 37 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 37 Y C 2.137 177.989 175.900 -0.080 0.000 1.166 37 Y CA 0.229 58.294 58.100 -0.058 0.000 1.203 37 Y CB -0.970 37.476 38.460 -0.022 0.000 0.977 37 Y HN 0.199 nan 8.280 nan 0.000 0.529 38 L N -0.627 120.611 121.223 0.024 0.000 2.017 38 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 38 L C 2.252 179.070 176.870 -0.087 0.000 1.073 38 L CA 1.381 56.206 54.840 -0.025 0.000 0.745 38 L CB -0.835 41.204 42.059 -0.033 0.000 0.894 38 L HN 0.021 nan 8.230 nan 0.000 0.432 39 V N -0.811 118.979 119.914 -0.207 0.000 2.282 39 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 39 V C 2.497 178.542 176.094 -0.081 0.000 1.057 39 V CA 2.399 64.584 62.300 -0.192 0.000 1.032 39 V CB -1.356 30.300 31.823 -0.277 0.000 0.645 39 V HN 0.558 nan 8.190 nan 0.000 0.447 40 T N 0.159 114.691 114.554 -0.036 0.000 2.708 40 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 40 T C 2.044 176.750 174.700 0.010 0.000 1.037 40 T CA 1.756 63.865 62.100 0.014 0.000 1.146 40 T CB -0.453 68.471 68.868 0.094 0.000 0.865 40 T HN 0.593 nan 8.240 nan 0.000 0.435 41 A N 0.965 123.793 122.820 0.014 0.000 1.972 41 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 41 A C 2.496 180.079 177.584 -0.002 0.000 1.169 41 A CA 2.077 54.117 52.037 0.005 0.000 0.635 41 A CB -1.063 17.942 19.000 0.009 0.000 0.810 41 A HN 0.514 nan 8.150 nan 0.000 0.446 42 T N -0.536 114.011 114.554 -0.011 0.000 2.737 42 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 42 T C 2.034 176.730 174.700 -0.005 0.000 1.038 42 T CA 1.809 63.901 62.100 -0.013 0.000 1.144 42 T CB -0.545 68.306 68.868 -0.028 0.000 0.866 42 T HN 0.517 nan 8.240 nan 0.000 0.434 43 T N 2.087 116.636 114.554 -0.008 0.000 2.622 43 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 43 T C 2.324 177.030 174.700 0.010 0.000 1.047 43 T CA 1.850 63.950 62.100 -0.000 0.000 1.159 43 T CB -0.862 68.002 68.868 -0.006 0.000 0.863 43 T HN 0.391 nan 8.240 nan 0.000 0.422 44 T N 2.039 116.598 114.554 0.008 0.000 2.699 44 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 44 T C 2.127 176.839 174.700 0.020 0.000 1.036 44 T CA 1.301 63.408 62.100 0.011 0.000 1.147 44 T CB -0.672 68.200 68.868 0.006 0.000 0.862 44 T HN 0.149 nan 8.240 nan 0.000 0.446 45 V N 1.440 121.364 119.914 0.017 0.000 2.220 45 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 45 V C 2.928 179.051 176.094 0.048 0.000 1.049 45 V CA 2.125 64.438 62.300 0.023 0.000 1.003 45 V CB -1.524 30.303 31.823 0.008 0.000 0.634 45 V HN 0.591 nan 8.190 nan 0.000 0.444 46 G N -0.516 108.314 108.800 0.049 0.000 2.469 46 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 46 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 46 G C 1.709 176.683 174.900 0.124 0.000 1.150 46 G CA 1.281 46.438 45.100 0.095 0.000 0.763 46 G HN 0.346 nan 8.290 nan 0.000 0.561 47 V N 1.409 121.362 119.914 0.065 0.000 2.343 47 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 47 V C 3.332 179.450 176.094 0.041 0.000 1.051 47 V CA 2.062 64.387 62.300 0.040 0.000 1.036 47 V CB -0.778 31.056 31.823 0.019 0.000 0.654 47 V HN 0.511 nan 8.190 nan 0.000 0.451 48 A N -0.547 122.306 122.820 0.055 0.000 1.873 48 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 48 A C 2.161 179.800 177.584 0.090 0.000 1.193 48 A CA 2.489 54.559 52.037 0.055 0.000 0.629 48 A CB -0.941 18.090 19.000 0.052 0.000 0.826 48 A HN 0.676 nan 8.150 nan 0.000 0.447 49 Y N 0.800 121.092 120.300 -0.014 0.000 2.030 49 Y HA -0.208 4.342 4.550 0.000 0.000 0.274 49 Y C 2.701 178.588 175.900 -0.021 0.000 1.153 49 Y CA 1.576 59.667 58.100 -0.015 0.000 1.115 49 Y CB -1.180 37.272 38.460 -0.015 0.000 0.969 49 Y HN 0.344 nan 8.280 nan 0.000 0.488 50 A N 1.042 123.746 122.820 -0.194 0.000 1.896 50 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 50 A C 2.550 180.009 177.584 -0.208 0.000 1.206 50 A CA 3.280 55.145 52.037 -0.286 0.000 0.647 50 A CB -1.797 17.131 19.000 -0.120 0.000 0.828 50 A HN 0.808 nan 8.150 nan 0.000 0.455 51 A N -0.884 121.873 122.820 -0.105 0.000 1.865 51 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 51 A C 2.178 179.712 177.584 -0.084 0.000 1.191 51 A CA 2.128 54.118 52.037 -0.078 0.000 0.623 51 A CB -0.599 18.382 19.000 -0.032 0.000 0.826 51 A HN 0.493 nan 8.150 nan 0.000 0.444 52 K N -0.244 120.122 120.400 -0.058 0.000 2.032 52 K HA -0.280 4.040 4.320 -0.000 0.000 0.218 52 K C 1.827 178.376 176.600 -0.085 0.000 1.054 52 K CA 2.316 58.579 56.287 -0.040 0.000 0.941 52 K CB -0.441 32.069 32.500 0.018 0.000 0.720 52 K HN 0.566 nan 8.250 nan 0.000 0.449 53 N N 0.285 118.884 118.700 -0.169 0.000 2.084 53 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 53 N C 1.862 177.269 175.510 -0.171 0.000 1.030 53 N CA 1.233 54.180 53.050 -0.171 0.000 0.849 53 N CB -0.556 37.777 38.487 -0.257 0.000 1.012 53 N HN -0.034 nan 8.380 nan 0.000 0.423 54 V N 0.611 120.398 119.914 -0.211 0.000 2.282 54 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 54 V C 2.260 178.200 176.094 -0.257 0.000 1.057 54 V CA 1.422 63.561 62.300 -0.268 0.000 1.032 54 V CB -0.656 31.010 31.823 -0.262 0.000 0.645 54 V HN 0.146 nan 8.190 nan 0.000 0.447 55 V N -0.466 119.376 119.914 -0.119 0.000 2.295 55 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 55 V C 2.548 178.657 176.094 0.025 0.000 1.049 55 V CA 2.284 64.581 62.300 -0.005 0.000 1.024 55 V CB -0.773 31.059 31.823 0.014 0.000 0.648 55 V HN 0.539 nan 8.190 nan 0.000 0.447 56 S N -0.557 115.135 115.700 -0.014 0.000 2.370 56 S HA -0.296 4.174 4.470 -0.000 0.000 0.226 56 S C 2.029 176.636 174.600 0.011 0.000 1.033 56 S CA 1.785 59.986 58.200 0.002 0.000 1.011 56 S CB -0.337 62.854 63.200 -0.014 0.000 0.852 56 S HN 0.674 nan 8.310 nan 0.000 0.457 57 Q N -0.469 119.310 119.800 -0.035 0.000 2.124 57 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 57 Q C 1.628 177.685 176.000 0.095 0.000 0.977 57 Q CA 1.126 56.917 55.803 -0.019 0.000 0.850 57 Q CB -0.192 28.485 28.738 -0.101 0.000 0.901 57 Q HN 0.417 nan 8.270 nan 0.000 0.429 58 F N -0.374 119.565 119.950 -0.019 0.000 2.407 58 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 58 F C 1.887 177.680 175.800 -0.011 0.000 1.097 58 F CA 0.272 58.263 58.000 -0.015 0.000 1.422 58 F CB 0.021 39.011 39.000 -0.016 0.000 1.067 58 F HN -0.124 nan 8.300 nan 0.000 0.539 59 V N -2.219 117.799 119.914 0.172 0.000 3.174 59 V HA -0.054 4.066 4.120 -0.000 0.000 0.254 59 V C 2.192 178.323 176.094 0.062 0.000 1.120 59 V CA 1.308 63.662 62.300 0.090 0.000 1.114 59 V CB -0.080 31.781 31.823 0.064 0.000 0.756 59 V HN 0.230 nan 8.190 nan 0.000 0.467 60 S N 0.711 116.450 115.700 0.064 0.000 2.528 60 S HA -0.083 4.387 4.470 -0.000 0.000 0.219 60 S C 2.213 176.839 174.600 0.044 0.000 0.985 60 S CA 1.058 59.283 58.200 0.042 0.000 0.914 60 S CB -0.200 63.019 63.200 0.030 0.000 0.776 60 S HN 0.768 nan 8.310 nan 0.000 0.526 61 S N 0.970 116.711 115.700 0.069 0.000 2.469 61 S HA 0.000 4.470 4.470 -0.000 0.000 0.238 61 S C 1.621 176.241 174.600 0.033 0.000 0.998 61 S CA 0.881 59.120 58.200 0.064 0.000 0.957 61 S CB -0.403 62.858 63.200 0.102 0.000 0.764 61 S HN 0.607 nan 8.310 nan 0.000 0.514 62 M N 0.901 120.517 119.600 0.027 0.000 2.567 62 M HA 0.156 4.636 4.480 -0.000 0.000 0.261 62 M C 2.149 178.455 176.300 0.011 0.000 1.180 62 M CA 0.423 55.729 55.300 0.010 0.000 1.143 62 M CB -0.360 32.242 32.600 0.003 0.000 1.319 62 M HN 0.254 nan 8.290 nan 0.000 0.490 63 S N 2.150 117.860 115.700 0.017 0.000 2.392 63 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 63 S C 0.951 175.557 174.600 0.010 0.000 1.041 63 S CA 1.500 59.708 58.200 0.013 0.000 1.100 63 S CB -0.356 62.854 63.200 0.016 0.000 1.029 63 S HN 0.611 nan 8.310 nan 0.000 0.424 64 A N 0.796 123.622 122.820 0.011 0.000 2.411 64 A HA 0.528 4.848 4.320 -0.000 0.000 0.303 64 A C -0.254 177.335 177.584 0.009 0.000 1.038 64 A CA -0.427 51.615 52.037 0.008 0.000 1.011 64 A CB 0.483 19.488 19.000 0.007 0.000 1.505 64 A HN 0.329 nan 8.150 nan 0.000 0.380 65 S N 1.983 117.688 115.700 0.008 0.000 2.549 65 S HA 0.394 4.864 4.470 -0.000 0.000 0.286 65 S C 1.644 176.248 174.600 0.007 0.000 1.314 65 S CA 0.458 58.663 58.200 0.008 0.000 1.062 65 S CB 0.852 64.056 63.200 0.007 0.000 0.865 65 S HN 2.014 nan 8.310 nan 0.000 0.498 66 A N 4.044 126.868 122.820 0.008 0.000 1.986 66 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 66 A C 1.713 179.300 177.584 0.005 0.000 1.171 66 A CA 2.348 54.389 52.037 0.006 0.000 0.640 66 A CB -1.414 17.590 19.000 0.007 0.000 0.811 66 A HN 1.081 nan 8.150 nan 0.000 0.451 67 D N -0.568 119.835 120.400 0.005 0.000 2.205 67 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 67 D C 1.701 178.003 176.300 0.003 0.000 1.002 67 D CA 2.435 56.437 54.000 0.004 0.000 0.848 67 D CB -0.376 40.426 40.800 0.004 0.000 0.975 67 D HN 0.126 nan 8.370 nan 0.000 0.449 68 V N -0.275 119.641 119.914 0.003 0.000 2.214 68 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 68 V C 2.661 178.757 176.094 0.003 0.000 1.047 68 V CA 1.943 64.244 62.300 0.003 0.000 0.998 68 V CB -0.856 30.968 31.823 0.003 0.000 0.633 68 V HN 0.382 nan 8.190 nan 0.000 0.446 69 L N 0.379 121.605 121.223 0.004 0.000 2.211 69 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 69 L C 2.379 179.251 176.870 0.004 0.000 1.092 69 L CA 2.295 57.138 54.840 0.004 0.000 0.767 69 L CB -0.840 41.222 42.059 0.005 0.000 0.894 69 L HN 0.334 nan 8.230 nan 0.000 0.437 70 A N -0.753 122.069 122.820 0.004 0.000 1.873 70 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 70 A C 2.231 179.816 177.584 0.003 0.000 1.193 70 A CA 2.547 54.586 52.037 0.003 0.000 0.629 70 A CB -0.532 18.470 19.000 0.003 0.000 0.826 70 A HN 0.536 nan 8.150 nan 0.000 0.447 71 M N -0.127 119.475 119.600 0.003 0.000 2.156 71 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 71 M C 1.426 177.727 176.300 0.002 0.000 1.067 71 M CA 0.856 56.157 55.300 0.002 0.000 1.131 71 M CB -0.966 31.635 32.600 0.002 0.000 1.368 71 M HN 0.454 nan 8.290 nan 0.000 0.416 72 S N 2.770 118.471 115.700 0.002 0.000 2.806 72 S HA -0.158 4.312 4.470 -0.000 0.000 0.334 72 S C 1.065 175.667 174.600 0.002 0.000 1.226 72 S CA 1.361 59.562 58.200 0.002 0.000 1.017 72 S CB -0.020 63.181 63.200 0.003 0.000 0.712 72 S HN 0.611 nan 8.310 nan 0.000 0.491 73 K N 2.028 122.430 120.400 0.002 0.000 3.274 73 K HA -0.190 4.130 4.320 -0.000 0.000 0.300 73 K C -0.604 175.997 176.600 0.002 0.000 1.230 73 K CA 1.661 57.950 56.287 0.002 0.000 0.884 73 K CB -1.907 30.595 32.500 0.002 0.000 1.242 73 K HN 0.527 nan 8.250 nan 0.000 0.467 74 I N 1.679 122.250 120.570 0.002 0.000 2.563 74 I HA 0.364 4.534 4.170 -0.000 0.000 0.276 74 I C -0.214 175.904 176.117 0.002 0.000 1.074 74 I CA -0.312 60.989 61.300 0.002 0.000 1.124 74 I CB 1.300 39.301 38.000 0.002 0.000 1.225 74 I HN 0.276 nan 8.210 nan 0.000 0.482 75 E N 0.000 120.201 120.200 0.001 0.000 2.725 75 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 75 E CA 0.000 56.401 56.400 0.001 0.000 0.976 75 E CB 0.000 29.701 29.700 0.001 0.000 0.812 75 E HN 0.000 nan 8.360 nan 0.000 0.440