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 1prt_1_D DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.821 40.800 0.034 0.000 0.688 2 V N 2.100 122.010 119.914 -0.007 0.000 2.850 2 V HA 0.512 4.639 4.120 0.010 0.000 0.315 2 V C -1.340 174.735 176.094 -0.033 0.000 1.064 2 V CA -1.901 60.370 62.300 -0.049 0.000 0.979 2 V CB 2.026 33.790 31.823 -0.099 0.000 1.039 2 V HN 0.565 nan 8.190 nan 0.000 0.452 3 P HA -0.120 nan 4.420 nan 0.000 0.216 3 P C -0.431 176.993 177.300 0.207 0.000 1.153 3 P CA 1.879 65.033 63.100 0.090 0.000 0.858 3 P CB 0.019 31.816 31.700 0.162 0.000 0.789 4 Y N -4.762 115.548 120.300 0.016 0.000 2.764 4 Y HA 0.548 5.104 4.550 0.010 0.000 0.331 4 Y C -0.727 175.185 175.900 0.020 0.000 1.280 4 Y CA -1.762 56.349 58.100 0.019 0.000 1.065 4 Y CB 0.267 38.735 38.460 0.013 0.000 1.319 4 Y HN -0.402 nan 8.280 nan 0.000 0.453 5 V N 3.117 123.185 119.914 0.257 0.000 2.529 5 V HA 0.107 4.233 4.120 0.010 0.000 0.292 5 V C -0.237 175.929 176.094 0.119 0.000 1.028 5 V CA 0.025 62.416 62.300 0.151 0.000 1.074 5 V CB 0.337 32.272 31.823 0.186 0.000 0.958 5 V HN 0.462 nan 8.190 nan 0.000 0.481 6 L N 6.108 127.316 121.223 -0.025 0.000 2.343 6 L HA 0.547 4.893 4.340 0.010 0.000 0.275 6 L C -0.034 176.740 176.870 -0.160 0.000 1.056 6 L CA -0.049 54.737 54.840 -0.089 0.000 0.804 6 L CB 1.751 43.734 42.059 -0.127 0.000 1.203 6 L HN 0.376 nan 8.230 nan 0.000 0.440 7 V N 3.891 123.673 119.914 -0.219 0.000 2.447 7 V HA 0.451 4.577 4.120 0.010 0.000 0.292 7 V C -0.249 175.695 176.094 -0.251 0.000 1.021 7 V CA -0.951 61.106 62.300 -0.405 0.000 0.850 7 V CB 1.513 32.998 31.823 -0.563 0.000 1.005 7 V HN 0.590 nan 8.190 nan 0.000 0.426 8 K N 2.941 123.212 120.400 -0.215 0.000 2.221 8 K HA 0.697 5.024 4.320 0.010 0.000 0.258 8 K C 0.013 176.535 176.600 -0.131 0.000 0.944 8 K CA -0.460 55.742 56.287 -0.141 0.000 0.823 8 K CB 2.520 34.950 32.500 -0.117 0.000 1.113 8 K HN 0.781 nan 8.250 nan 0.000 0.431 9 T N -1.822 112.675 114.554 -0.094 0.000 2.950 9 T HA 0.306 4.663 4.350 0.010 0.000 0.288 9 T C 0.267 174.940 174.700 -0.045 0.000 1.035 9 T CA -0.827 61.232 62.100 -0.068 0.000 1.028 9 T CB 0.757 69.590 68.868 -0.058 0.000 1.109 9 T HN 0.740 nan 8.240 nan 0.000 0.514 10 N N 0.512 119.195 118.700 -0.029 0.000 2.727 10 N HA -0.127 4.620 4.740 0.010 0.000 0.249 10 N C -0.507 174.995 175.510 -0.013 0.000 1.048 10 N CA -0.039 53.002 53.050 -0.014 0.000 0.714 10 N CB -0.731 37.750 38.487 -0.010 0.000 0.959 10 N HN 0.504 nan 8.380 nan 0.000 0.544 11 M N 0.838 120.423 119.600 -0.025 0.000 2.277 11 M HA 0.386 4.872 4.480 0.010 0.000 0.350 11 M C 0.285 176.587 176.300 0.004 0.000 1.180 11 M CA -0.381 54.904 55.300 -0.025 0.000 1.103 11 M CB 1.496 34.051 32.600 -0.074 0.000 1.577 11 M HN -0.163 nan 8.290 nan 0.000 0.459 12 V N 3.465 123.400 119.914 0.036 0.000 2.482 12 V HA 0.332 4.458 4.120 0.010 0.000 0.295 12 V C -0.350 175.811 176.094 0.113 0.000 1.026 12 V CA -0.962 61.383 62.300 0.075 0.000 0.856 12 V CB 2.148 34.019 31.823 0.080 0.000 1.001 12 V HN 0.635 nan 8.190 nan 0.000 0.424 13 V N 4.780 124.781 119.914 0.145 0.000 2.479 13 V HA 0.157 4.283 4.120 0.010 0.000 0.281 13 V C 1.399 177.584 176.094 0.152 0.000 1.031 13 V CA 0.837 63.241 62.300 0.173 0.000 1.038 13 V CB 1.013 32.947 31.823 0.185 0.000 0.981 13 V HN 1.079 nan 8.190 nan 0.000 0.478 14 T N -0.286 114.322 114.554 0.090 0.000 3.044 14 T HA 0.280 4.637 4.350 0.010 0.000 0.260 14 T C 0.461 175.161 174.700 0.001 0.000 1.019 14 T CA 0.347 62.519 62.100 0.119 0.000 0.921 14 T CB 0.350 69.291 68.868 0.121 0.000 1.053 14 T HN 0.682 nan 8.240 nan 0.000 0.533 15 S N 0.374 115.920 115.700 -0.256 0.000 2.543 15 S HA 0.630 5.106 4.470 0.010 0.000 0.274 15 S C -1.026 173.241 174.600 -0.556 0.000 1.149 15 S CA -0.256 57.745 58.200 -0.332 0.000 0.866 15 S CB 1.411 64.550 63.200 -0.101 0.000 1.111 15 S HN 0.847 nan 8.310 nan 0.000 0.457 16 V N 0.667 120.235 119.914 -0.577 0.000 3.181 16 V HA 1.139 5.266 4.120 0.010 0.000 0.314 16 V C 0.083 175.966 176.094 -0.351 0.000 1.173 16 V CA -0.258 61.718 62.300 -0.539 0.000 1.052 16 V CB 0.841 32.359 31.823 -0.509 0.000 1.123 16 V HN 2.060 nan 8.190 nan 0.000 0.454 17 A N 0.773 123.372 122.820 -0.368 0.000 2.490 17 A HA 0.831 5.157 4.320 0.010 0.000 0.292 17 A C -1.302 176.123 177.584 -0.264 0.000 1.047 17 A CA -0.657 51.240 52.037 -0.233 0.000 0.632 17 A CB 1.280 20.192 19.000 -0.148 0.000 1.323 17 A HN 1.063 nan 8.150 nan 0.000 0.448 18 M N 0.376 119.892 119.600 -0.140 0.000 2.531 18 M HA 0.580 5.066 4.480 0.010 0.000 0.286 18 M C -0.977 175.293 176.300 -0.051 0.000 1.232 18 M CA -0.484 54.733 55.300 -0.138 0.000 0.877 18 M CB 3.035 35.575 32.600 -0.100 0.000 1.726 18 M HN 0.836 nan 8.290 nan 0.000 0.463 19 K N 0.085 120.456 120.400 -0.047 0.000 2.597 19 K HA 0.714 5.040 4.320 0.010 0.000 0.282 19 K C -3.396 173.212 176.600 0.012 0.000 0.975 19 K CA -1.721 54.573 56.287 0.011 0.000 0.867 19 K CB 1.535 34.076 32.500 0.068 0.000 1.465 19 K HN 0.164 nan 8.250 nan 0.000 0.417 20 P HA 0.039 nan 4.420 nan 0.000 0.276 20 P C -1.266 176.123 177.300 0.148 0.000 1.252 20 P CA -0.440 62.704 63.100 0.073 0.000 0.802 20 P CB 0.220 31.956 31.700 0.061 0.000 1.035 21 Y N 1.958 122.258 120.300 0.000 0.000 2.486 21 Y HA 0.067 4.620 4.550 0.005 0.000 0.348 21 Y C 1.326 177.231 175.900 0.009 0.000 1.000 21 Y CA -0.703 57.400 58.100 0.006 0.000 1.253 21 Y CB -0.265 38.201 38.460 0.010 0.000 1.140 21 Y HN 0.434 nan 8.280 nan 0.000 0.526 22 E N 3.075 123.433 120.200 0.264 0.000 2.082 22 E HA -0.268 4.088 4.350 0.010 0.000 0.215 22 E C 2.006 178.525 176.600 -0.135 0.000 1.048 22 E CA 2.970 59.395 56.400 0.041 0.000 0.869 22 E CB -0.654 29.088 29.700 0.071 0.000 0.773 22 E HN 0.581 nan 8.360 nan 0.000 0.466 23 V N -2.352 117.324 119.914 -0.397 0.000 2.809 23 V HA 0.010 4.136 4.120 0.010 0.000 0.256 23 V C 0.652 176.544 176.094 -0.336 0.000 1.080 23 V CA 1.215 63.277 62.300 -0.398 0.000 1.102 23 V CB -0.424 31.105 31.823 -0.490 0.000 0.705 23 V HN 0.127 nan 8.190 nan 0.000 0.475 24 T N 0.305 114.637 114.554 -0.369 0.000 2.912 24 T HA 0.526 4.882 4.350 0.010 0.000 0.299 24 T C -2.368 172.332 174.700 -0.001 0.000 1.052 24 T CA -0.753 61.262 62.100 -0.141 0.000 0.996 24 T CB 2.300 71.108 68.868 -0.100 0.000 1.070 24 T HN -0.004 nan 8.240 nan 0.000 0.465 25 P HA 0.028 nan 4.420 nan 0.000 0.216 25 P C 1.422 178.751 177.300 0.048 0.000 1.156 25 P CA 0.691 63.809 63.100 0.029 0.000 0.855 25 P CB -0.157 31.550 31.700 0.012 0.000 0.786 26 T N -1.251 113.331 114.554 0.046 0.000 3.228 26 T HA 0.052 4.408 4.350 0.010 0.000 0.261 26 T C 0.683 175.428 174.700 0.076 0.000 1.171 26 T CA 0.574 62.705 62.100 0.051 0.000 1.056 26 T CB -0.478 68.416 68.868 0.043 0.000 0.938 26 T HN 0.083 nan 8.240 nan 0.000 0.539 27 R N 0.202 120.769 120.500 0.111 0.000 2.781 27 R HA 0.764 5.110 4.340 0.010 0.000 0.269 27 R C -0.842 175.541 176.300 0.138 0.000 1.025 27 R CA -0.904 55.277 56.100 0.134 0.000 0.914 27 R CB 1.950 32.382 30.300 0.220 0.000 1.236 27 R HN 0.330 nan 8.270 nan 0.000 0.465 28 M N -0.437 119.202 119.600 0.064 0.000 2.813 28 M HA 0.565 5.052 4.480 0.010 0.000 0.270 28 M C -1.525 174.711 176.300 -0.107 0.000 1.267 28 M CA -1.091 54.221 55.300 0.020 0.000 0.822 28 M CB 1.665 34.267 32.600 0.002 0.000 1.671 28 M HN 0.254 nan 8.290 nan 0.000 0.468 29 L N 0.883 122.012 121.223 -0.155 0.000 2.331 29 L HA 0.913 5.259 4.340 0.010 0.000 0.268 29 L C -0.899 175.767 176.870 -0.341 0.000 1.015 29 L CA -1.326 53.346 54.840 -0.281 0.000 0.807 29 L CB 2.034 43.931 42.059 -0.271 0.000 1.293 29 L HN 0.578 nan 8.230 nan 0.000 0.451 30 V N 0.140 119.706 119.914 -0.580 0.000 2.686 30 V HA 0.497 4.623 4.120 0.010 0.000 0.306 30 V C -0.447 175.118 176.094 -0.882 0.000 1.065 30 V CA -0.417 61.454 62.300 -0.716 0.000 0.894 30 V CB 2.005 33.234 31.823 -0.990 0.000 1.004 30 V HN 0.921 nan 8.190 nan 0.000 0.424 31 c N 2.430 120.512 118.600 -0.864 0.000 3.235 31 c HA 1.081 5.657 4.570 0.010 0.000 0.351 31 c C 0.816 174.105 174.090 -1.334 0.000 1.520 31 c CA -0.032 55.597 56.329 -1.167 0.000 1.474 31 c CB 1.756 43.349 42.510 -1.529 0.000 2.019 31 c HN 1.165 nan 8.230 nan 0.000 0.446 32 G N -0.344 107.425 108.800 -1.719 0.000 2.664 32 G HA2 0.699 4.666 3.960 0.010 0.000 0.303 32 G HA3 0.699 4.666 3.960 0.010 0.000 0.303 32 G C -2.160 172.229 174.900 -0.851 0.000 1.243 32 G CA -0.192 44.065 45.100 -1.405 0.000 0.826 32 G HN 0.529 nan 8.290 nan 0.000 0.498 33 I N 0.831 121.248 120.570 -0.255 0.000 2.651 33 I HA 0.540 4.716 4.170 0.010 0.000 0.287 33 I C -0.089 176.210 176.117 0.303 0.000 1.244 33 I CA -0.605 60.765 61.300 0.116 0.000 1.061 33 I CB 1.014 39.065 38.000 0.085 0.000 1.286 33 I HN 0.851 nan 8.210 nan 0.000 0.434 34 A N 4.896 127.945 122.820 0.382 0.000 2.311 34 A HA 0.994 5.320 4.320 0.010 0.000 0.334 34 A C -0.434 177.229 177.584 0.132 0.000 1.139 34 A CA -0.446 51.718 52.037 0.213 0.000 0.830 34 A CB 1.722 20.747 19.000 0.042 0.000 1.234 34 A HN 0.899 nan 8.150 nan 0.000 0.483 35 A N 1.168 124.042 122.820 0.090 0.000 2.398 35 A HA 0.636 4.963 4.320 0.010 0.000 0.301 35 A C -0.428 177.178 177.584 0.037 0.000 1.041 35 A CA -0.637 51.444 52.037 0.073 0.000 0.711 35 A CB 0.890 19.949 19.000 0.098 0.000 1.240 35 A HN 0.915 nan 8.150 nan 0.000 0.420 36 K N 2.557 122.965 120.400 0.014 0.000 2.249 36 K HA 0.485 4.811 4.320 0.010 0.000 0.280 36 K C -0.518 176.089 176.600 0.012 0.000 1.033 36 K CA -0.477 55.810 56.287 -0.000 0.000 0.946 36 K CB 0.261 32.749 32.500 -0.020 0.000 1.005 36 K HN 0.501 nan 8.250 nan 0.000 0.469 37 L N 3.351 124.581 121.223 0.012 0.000 2.473 37 L HA 0.147 4.493 4.340 0.010 0.000 0.265 37 L C 1.799 178.676 176.870 0.011 0.000 1.243 37 L CA 1.746 56.596 54.840 0.017 0.000 0.822 37 L CB 0.194 42.262 42.059 0.015 0.000 1.101 37 L HN 1.042 nan 8.230 nan 0.000 0.507 38 G N 0.193 109.001 108.800 0.013 0.000 2.480 38 G HA2 -0.308 3.658 3.960 0.010 0.000 0.246 38 G HA3 -0.308 3.658 3.960 0.010 0.000 0.246 38 G C 0.604 175.510 174.900 0.010 0.000 1.073 38 G CA 0.481 45.587 45.100 0.010 0.000 0.643 38 G HN 1.084 nan 8.290 nan 0.000 0.525 39 A N 0.858 123.683 122.820 0.008 0.000 2.511 39 A HA 0.689 5.015 4.320 0.010 0.000 0.242 39 A C 0.979 178.574 177.584 0.018 0.000 1.069 39 A CA 1.201 53.241 52.037 0.005 0.000 0.763 39 A CB 0.238 19.234 19.000 -0.007 0.000 1.001 39 A HN 2.157 nan 8.150 nan 0.000 0.498 40 A N 1.775 124.605 122.820 0.017 0.000 2.407 40 A HA 0.527 4.853 4.320 0.010 0.000 0.248 40 A C 1.535 179.149 177.584 0.050 0.000 1.082 40 A CA 0.208 52.262 52.037 0.029 0.000 0.785 40 A CB -0.081 18.932 19.000 0.022 0.000 1.020 40 A HN 2.071 nan 8.150 nan 0.000 0.489 41 A N 1.297 124.158 122.820 0.069 0.000 2.076 41 A HA -0.096 4.231 4.320 0.010 0.000 0.220 41 A C 2.259 179.937 177.584 0.157 0.000 1.160 41 A CA 2.365 54.473 52.037 0.119 0.000 0.653 41 A CB -0.903 18.148 19.000 0.084 0.000 0.801 41 A HN 1.453 nan 8.150 nan 0.000 0.455 42 S N -0.719 115.035 115.700 0.090 0.000 2.395 42 S HA 0.020 4.497 4.470 0.010 0.000 0.225 42 S C 1.252 175.879 174.600 0.045 0.000 1.027 42 S CA 0.598 58.844 58.200 0.076 0.000 0.965 42 S CB -0.741 62.484 63.200 0.042 0.000 0.812 42 S HN 0.444 nan 8.310 nan 0.000 0.482 43 S N 3.174 118.880 115.700 0.010 0.000 2.552 43 S HA 0.158 4.634 4.470 0.010 0.000 0.289 43 S C -1.756 172.757 174.600 -0.145 0.000 1.304 43 S CA -1.113 57.061 58.200 -0.043 0.000 1.063 43 S CB 0.684 63.863 63.200 -0.035 0.000 0.848 43 S HN 0.114 nan 8.310 nan 0.000 0.499 44 P HA -0.002 nan 4.420 nan 0.000 0.223 44 P C 0.419 177.524 177.300 -0.325 0.000 1.151 44 P CA 0.681 63.612 63.100 -0.281 0.000 0.787 44 P CB 0.124 31.743 31.700 -0.135 0.000 0.788 45 D N -0.879 119.406 120.400 -0.192 0.000 2.363 45 D HA 0.026 4.673 4.640 0.010 0.000 0.220 45 D C 1.699 177.928 176.300 -0.120 0.000 0.994 45 D CA 0.506 54.428 54.000 -0.130 0.000 0.890 45 D CB -0.299 40.456 40.800 -0.075 0.000 0.906 45 D HN 0.090 nan 8.370 nan 0.000 0.530 46 A N 0.996 123.707 122.820 -0.182 0.000 2.209 46 A HA -0.085 4.241 4.320 0.010 0.000 0.212 46 A C 0.416 178.073 177.584 0.121 0.000 1.158 46 A CA 0.608 52.642 52.037 -0.005 0.000 0.742 46 A CB -0.357 18.714 19.000 0.118 0.000 0.790 46 A HN 0.363 nan 8.150 nan 0.000 0.472 47 H N -2.380 116.716 119.070 0.044 0.000 3.022 47 H HA 0.281 4.843 4.556 0.010 0.000 0.307 47 H C -1.771 173.604 175.328 0.079 0.000 1.490 47 H CA -0.732 55.354 56.048 0.063 0.000 1.584 47 H CB -1.278 28.517 29.762 0.055 0.000 2.045 47 H HN -0.087 nan 8.280 nan 0.000 0.672 48 V N 4.037 124.021 119.914 0.116 0.000 2.368 48 V HA 0.235 4.361 4.120 0.010 0.000 0.266 48 V C -1.968 174.274 176.094 0.246 0.000 1.045 48 V CA -1.368 61.008 62.300 0.125 0.000 0.899 48 V CB 1.201 33.067 31.823 0.071 0.000 1.006 48 V HN 0.472 nan 8.190 nan 0.000 0.470 49 P HA 0.329 nan 4.420 nan 0.000 0.282 49 P C -0.931 176.505 177.300 0.225 0.000 1.262 49 P CA 0.007 63.236 63.100 0.215 0.000 0.773 49 P CB 0.687 32.545 31.700 0.263 0.000 0.879 50 F N 1.935 121.841 119.950 -0.073 0.000 2.654 50 F HA 0.874 5.407 4.527 0.010 0.000 0.334 50 F C -0.806 174.880 175.800 -0.190 0.000 1.078 50 F CA -1.182 56.773 58.000 -0.075 0.000 0.986 50 F CB 0.740 39.729 39.000 -0.019 0.000 1.362 50 F HN 0.271 nan 8.300 nan 0.000 0.498 51 c N 0.279 118.916 118.600 0.062 0.000 3.306 51 c HA 0.836 5.412 4.570 0.010 0.000 0.335 51 c C -1.494 172.669 174.090 0.121 0.000 1.382 51 c CA -1.003 55.227 56.329 -0.165 0.000 1.254 51 c CB 1.442 43.829 42.510 -0.206 0.000 1.555 51 c HN 1.004 nan 8.230 nan 0.000 0.463 52 F N -0.676 119.214 119.950 -0.099 0.000 2.725 52 F HA 0.708 5.240 4.527 0.007 0.000 0.309 52 F C -0.158 175.560 175.800 -0.137 0.000 1.132 52 F CA -0.497 57.455 58.000 -0.080 0.000 0.957 52 F CB 0.260 39.253 39.000 -0.011 0.000 1.286 52 F HN 0.816 nan 8.300 nan 0.000 0.440 53 G N 1.021 109.920 108.800 0.165 0.000 2.507 53 G HA2 0.524 4.491 3.960 0.010 0.000 0.271 53 G HA3 0.524 4.491 3.960 0.010 0.000 0.271 53 G C -1.668 173.309 174.900 0.129 0.000 1.189 53 G CA -0.869 44.238 45.100 0.012 0.000 0.859 53 G HN 0.955 nan 8.290 nan 0.000 0.542 54 K N 0.450 120.877 120.400 0.045 0.000 2.535 54 K HA 0.264 4.590 4.320 0.010 0.000 0.250 54 K C -1.733 174.899 176.600 0.054 0.000 0.948 54 K CA -0.738 55.593 56.287 0.072 0.000 0.796 54 K CB 2.035 34.564 32.500 0.048 0.000 1.216 54 K HN 0.424 nan 8.250 nan 0.000 0.432 55 D N 4.517 124.952 120.400 0.058 0.000 2.325 55 D HA 0.121 4.768 4.640 0.010 0.000 0.251 55 D C 0.735 177.062 176.300 0.044 0.000 1.196 55 D CA -0.186 53.846 54.000 0.054 0.000 0.866 55 D CB 0.890 41.719 40.800 0.047 0.000 1.101 55 D HN 0.558 nan 8.370 nan 0.000 0.476 56 L N 3.263 124.513 121.223 0.044 0.000 2.610 56 L HA 0.067 4.413 4.340 0.010 0.000 0.232 56 L C 1.725 178.613 176.870 0.030 0.000 1.149 56 L CA 0.430 55.291 54.840 0.035 0.000 0.872 56 L CB -0.091 41.989 42.059 0.034 0.000 0.992 56 L HN 0.306 nan 8.230 nan 0.000 0.447 57 K N 0.237 120.655 120.400 0.031 0.000 2.374 57 K HA 0.104 4.431 4.320 0.010 0.000 0.196 57 K C 0.678 177.291 176.600 0.022 0.000 1.023 57 K CA -0.008 56.294 56.287 0.025 0.000 1.103 57 K CB 0.464 32.979 32.500 0.024 0.000 0.848 57 K HN 0.069 nan 8.250 nan 0.000 0.528 58 R N 2.053 122.568 120.500 0.024 0.000 2.371 58 R HA 0.233 4.580 4.340 0.010 0.000 0.312 58 R C -2.874 173.440 176.300 0.023 0.000 0.980 58 R CA -1.845 54.268 56.100 0.022 0.000 0.867 58 R CB 1.024 31.338 30.300 0.022 0.000 1.163 58 R HN -0.168 nan 8.270 nan 0.000 0.492 59 P HA 0.403 nan 4.420 nan 0.000 0.276 59 P C -0.297 177.015 177.300 0.020 0.000 1.230 59 P CA 0.031 63.143 63.100 0.019 0.000 0.776 59 P CB 1.592 33.302 31.700 0.016 0.000 0.888 60 G N 0.698 109.512 108.800 0.023 0.000 2.325 60 G HA2 0.208 4.175 3.960 0.010 0.000 0.285 60 G HA3 0.208 4.175 3.960 0.010 0.000 0.285 60 G C -1.396 173.523 174.900 0.031 0.000 1.303 60 G CA -0.662 44.453 45.100 0.024 0.000 0.970 60 G HN 0.462 nan 8.290 nan 0.000 0.490 61 S N -0.064 115.656 115.700 0.034 0.000 2.519 61 S HA 0.730 5.206 4.470 0.010 0.000 0.309 61 S C 0.558 175.185 174.600 0.044 0.000 1.100 61 S CA 0.261 58.489 58.200 0.047 0.000 1.059 61 S CB 1.284 64.513 63.200 0.048 0.000 1.008 61 S HN 1.702 nan 8.310 nan 0.000 0.478 62 S N 3.884 119.620 115.700 0.060 0.000 2.596 62 S HA 0.281 4.758 4.470 0.010 0.000 0.260 62 S C -2.070 172.541 174.600 0.019 0.000 1.336 62 S CA -0.708 57.514 58.200 0.038 0.000 0.993 62 S CB 0.060 63.292 63.200 0.054 0.000 0.923 62 S HN 0.386 nan 8.310 nan 0.000 0.567 63 P HA 0.027 nan 4.420 nan 0.000 0.219 63 P C 1.440 178.713 177.300 -0.045 0.000 1.150 63 P CA 1.245 64.327 63.100 -0.029 0.000 0.814 63 P CB -0.027 31.643 31.700 -0.050 0.000 0.787 64 M N -1.299 118.230 119.600 -0.117 0.000 2.229 64 M HA -0.130 4.356 4.480 0.010 0.000 0.264 64 M C 1.942 178.267 176.300 0.042 0.000 1.063 64 M CA 1.562 56.734 55.300 -0.214 0.000 1.114 64 M CB -0.609 31.548 32.600 -0.737 0.000 1.387 64 M HN 0.008 nan 8.290 nan 0.000 0.420 65 E N 0.093 120.393 120.200 0.167 0.000 2.015 65 E HA -0.163 4.193 4.350 0.010 0.000 0.191 65 E C 2.037 178.729 176.600 0.153 0.000 0.991 65 E CA 1.431 57.983 56.400 0.253 0.000 0.802 65 E CB -0.037 29.776 29.700 0.189 0.000 0.759 65 E HN 0.238 nan 8.360 nan 0.000 0.447 66 V N 1.583 121.553 119.914 0.093 0.000 2.282 66 V HA -0.353 3.773 4.120 0.010 0.000 0.249 66 V C 2.413 178.550 176.094 0.072 0.000 1.057 66 V CA 2.184 64.525 62.300 0.069 0.000 1.032 66 V CB -0.503 31.345 31.823 0.041 0.000 0.645 66 V HN 0.385 nan 8.190 nan 0.000 0.447 67 M N -0.599 119.036 119.600 0.058 0.000 2.065 67 M HA -0.204 4.282 4.480 0.010 0.000 0.259 67 M C 2.217 178.579 176.300 0.103 0.000 1.071 67 M CA 2.163 57.496 55.300 0.056 0.000 1.109 67 M CB -0.312 32.298 32.600 0.018 0.000 1.313 67 M HN 0.360 nan 8.290 nan 0.000 0.408 68 L N 0.732 122.043 121.223 0.147 0.000 1.997 68 L HA -0.277 4.069 4.340 0.010 0.000 0.216 68 L C 2.320 179.329 176.870 0.231 0.000 1.074 68 L CA 2.096 57.064 54.840 0.213 0.000 0.763 68 L CB -0.884 41.353 42.059 0.298 0.000 0.890 68 L HN 0.296 nan 8.230 nan 0.000 0.434 69 R N -0.723 119.897 120.500 0.201 0.000 2.097 69 R HA -0.167 4.179 4.340 0.010 0.000 0.236 69 R C 2.297 178.699 176.300 0.170 0.000 1.135 69 R CA 1.962 58.186 56.100 0.208 0.000 0.934 69 R CB -0.908 29.475 30.300 0.137 0.000 0.846 69 R HN 0.588 nan 8.270 nan 0.000 0.431 70 A N 0.065 122.952 122.820 0.113 0.000 1.908 70 A HA -0.163 4.164 4.320 0.010 0.000 0.218 70 A C 2.258 179.893 177.584 0.084 0.000 1.181 70 A CA 2.010 54.091 52.037 0.074 0.000 0.627 70 A CB -0.820 18.212 19.000 0.053 0.000 0.818 70 A HN 0.291 nan 8.150 nan 0.000 0.445 71 V N -3.653 116.334 119.914 0.121 0.000 2.719 71 V HA -0.072 4.054 4.120 0.010 0.000 0.252 71 V C 2.210 178.424 176.094 0.200 0.000 1.065 71 V CA 1.583 63.959 62.300 0.126 0.000 1.086 71 V CB -1.199 30.690 31.823 0.110 0.000 0.700 71 V HN 0.404 nan 8.190 nan 0.000 0.467 72 F N 1.340 121.326 119.950 0.060 0.000 2.051 72 F HA -0.054 4.479 4.527 0.010 0.000 0.296 72 F C 2.360 178.186 175.800 0.043 0.000 1.122 72 F CA 1.962 59.999 58.000 0.062 0.000 1.201 72 F CB -0.637 38.402 39.000 0.065 0.000 0.978 72 F HN 0.022 nan 8.300 nan 0.000 0.472 73 M N 0.323 119.806 119.600 -0.195 0.000 2.082 73 M HA -0.233 4.253 4.480 0.010 0.000 0.258 73 M C 1.914 178.116 176.300 -0.163 0.000 1.069 73 M CA 1.655 56.761 55.300 -0.322 0.000 1.102 73 M CB -1.468 31.036 32.600 -0.159 0.000 1.336 73 M HN 0.264 nan 8.290 nan 0.000 0.404 74 Q N -0.069 119.703 119.800 -0.047 0.000 2.444 74 Q HA -0.000 4.346 4.340 0.010 0.000 0.206 74 Q C 0.148 176.154 176.000 0.011 0.000 0.948 74 Q CA 0.173 55.967 55.803 -0.016 0.000 0.946 74 Q CB 0.032 28.773 28.738 0.005 0.000 1.027 74 Q HN 0.470 nan 8.270 nan 0.000 0.513 75 Q N 0.662 120.488 119.800 0.045 0.000 2.463 75 Q HA -0.173 4.173 4.340 0.010 0.000 0.299 75 Q C -0.678 175.363 176.000 0.069 0.000 1.353 75 Q CA 0.646 56.498 55.803 0.081 0.000 0.828 75 Q CB -1.059 27.709 28.738 0.050 0.000 1.157 75 Q HN 0.302 nan 8.270 nan 0.000 0.436 76 R N 1.472 122.017 120.500 0.074 0.000 2.340 76 R HA 0.331 4.677 4.340 0.010 0.000 0.300 76 R C -1.868 174.464 176.300 0.053 0.000 1.069 76 R CA -1.676 54.456 56.100 0.054 0.000 0.984 76 R CB 0.286 30.616 30.300 0.050 0.000 1.003 76 R HN 0.108 nan 8.270 nan 0.000 0.459 77 P HA 0.239 nan 4.420 nan 0.000 0.275 77 P C -0.457 176.852 177.300 0.016 0.000 1.228 77 P CA -0.134 62.982 63.100 0.026 0.000 0.786 77 P CB 1.094 32.805 31.700 0.019 0.000 0.927 78 L N 1.263 122.486 121.223 0.000 0.000 2.250 78 L HA 0.634 4.981 4.340 0.010 0.000 0.252 78 L C 0.475 177.330 176.870 -0.024 0.000 1.054 78 L CA -1.127 53.707 54.840 -0.010 0.000 0.856 78 L CB 2.083 44.125 42.059 -0.028 0.000 1.443 78 L HN 0.288 nan 8.230 nan 0.000 0.427 79 R N 1.405 121.899 120.500 -0.011 0.000 2.422 79 R HA 0.651 4.997 4.340 0.010 0.000 0.307 79 R C -1.580 174.729 176.300 0.015 0.000 1.004 79 R CA -0.338 55.752 56.100 -0.017 0.000 0.882 79 R CB 1.089 31.409 30.300 0.033 0.000 1.164 79 R HN 0.582 nan 8.270 nan 0.000 0.489 80 M N 4.318 123.879 119.600 -0.066 0.000 2.456 80 M HA 0.435 4.922 4.480 0.010 0.000 0.324 80 M C -1.132 175.136 176.300 -0.052 0.000 1.124 80 M CA -0.745 54.544 55.300 -0.020 0.000 0.959 80 M CB 1.985 34.486 32.600 -0.165 0.000 1.692 80 M HN 0.279 nan 8.290 nan 0.000 0.444 81 F N 3.684 123.579 119.950 -0.091 0.000 2.334 81 F HA 0.542 5.076 4.527 0.011 0.000 0.367 81 F C -0.500 175.266 175.800 -0.058 0.000 1.115 81 F CA -0.482 57.484 58.000 -0.057 0.000 1.116 81 F CB 0.557 39.531 39.000 -0.044 0.000 1.230 81 F HN 0.376 nan 8.300 nan 0.000 0.484 82 L N 2.980 124.232 121.223 0.049 0.000 2.334 82 L HA 0.935 5.282 4.340 0.010 0.000 0.276 82 L C 0.493 177.383 176.870 0.033 0.000 1.014 82 L CA -0.698 54.161 54.840 0.031 0.000 0.815 82 L CB 1.587 43.637 42.059 -0.015 0.000 1.268 82 L HN 0.781 nan 8.230 nan 0.000 0.428 83 G N 2.621 111.448 108.800 0.045 0.000 2.566 83 G HA2 -0.114 3.852 3.960 0.010 0.000 0.599 83 G HA3 -0.114 3.852 3.960 0.010 0.000 0.599 83 G C -2.622 172.314 174.900 0.059 0.000 1.292 83 G CA -0.315 44.805 45.100 0.034 0.000 0.922 83 G HN 0.475 nan 8.290 nan 0.000 0.514 84 P HA 0.139 nan 4.420 nan 0.000 0.251 84 P C 0.615 177.935 177.300 0.033 0.000 1.223 84 P CA 0.492 63.614 63.100 0.037 0.000 0.796 84 P CB 0.256 31.993 31.700 0.063 0.000 1.068 85 K N 0.649 121.078 120.400 0.048 0.000 2.230 85 K HA 0.206 4.533 4.320 0.010 0.000 0.253 85 K C 0.416 177.049 176.600 0.055 0.000 1.008 85 K CA 0.223 56.543 56.287 0.055 0.000 0.910 85 K CB 0.414 32.954 32.500 0.067 0.000 0.994 85 K HN 0.131 nan 8.250 nan 0.000 0.495 86 Q N 1.435 121.273 119.800 0.062 0.000 2.331 86 Q HA 0.452 4.799 4.340 0.010 0.000 0.272 86 Q C -1.134 174.917 176.000 0.084 0.000 1.062 86 Q CA -0.561 55.281 55.803 0.066 0.000 0.806 86 Q CB 1.963 30.733 28.738 0.052 0.000 1.312 86 Q HN 0.372 nan 8.270 nan 0.000 0.431 87 L N 0.435 121.710 121.223 0.086 0.000 2.309 87 L HA 0.635 4.982 4.340 0.010 0.000 0.261 87 L C -0.351 176.585 176.870 0.110 0.000 1.021 87 L CA -0.933 53.970 54.840 0.105 0.000 0.823 87 L CB 2.405 44.493 42.059 0.048 0.000 1.366 87 L HN 0.533 nan 8.230 nan 0.000 0.423 88 T N 0.958 115.588 114.554 0.127 0.000 2.771 88 T HA 0.498 4.854 4.350 0.010 0.000 0.291 88 T C -0.899 173.897 174.700 0.161 0.000 0.954 88 T CA -0.145 62.023 62.100 0.113 0.000 1.045 88 T CB 0.635 69.553 68.868 0.083 0.000 0.917 88 T HN 0.307 nan 8.240 nan 0.000 0.484 89 F N 2.740 122.675 119.950 -0.025 0.000 2.557 89 F HA 0.451 4.984 4.527 0.010 0.000 0.316 89 F C -0.157 175.615 175.800 -0.047 0.000 1.141 89 F CA -1.143 56.824 58.000 -0.056 0.000 0.922 89 F CB 1.271 40.213 39.000 -0.097 0.000 1.194 89 F HN 0.477 nan 8.300 nan 0.000 0.443 90 E N 4.315 124.043 120.200 -0.786 0.000 2.228 90 E HA -0.192 4.164 4.350 0.010 0.000 0.213 90 E C 1.179 177.569 176.600 -0.350 0.000 1.282 90 E CA 1.440 57.417 56.400 -0.704 0.000 0.707 90 E CB -1.382 27.672 29.700 -1.077 0.000 1.150 90 E HN 1.433 nan 8.360 nan 0.000 0.362 91 G N -1.038 107.644 108.800 -0.198 0.000 2.284 91 G HA2 -0.409 3.558 3.960 0.010 0.000 0.261 91 G HA3 -0.409 3.558 3.960 0.010 0.000 0.261 91 G C 0.482 175.342 174.900 -0.068 0.000 0.997 91 G CA 1.154 46.189 45.100 -0.108 0.000 0.621 91 G HN 0.409 nan 8.290 nan 0.000 0.534 92 K N 1.297 121.652 120.400 -0.075 0.000 2.211 92 K HA 0.596 4.922 4.320 0.010 0.000 0.237 92 K C -2.544 174.075 176.600 0.033 0.000 1.002 92 K CA -1.946 54.330 56.287 -0.018 0.000 0.885 92 K CB 2.115 34.605 32.500 -0.016 0.000 1.136 92 K HN 0.063 nan 8.250 nan 0.000 0.448 93 P HA 0.208 nan 4.420 nan 0.000 0.282 93 P C -1.533 175.825 177.300 0.097 0.000 1.249 93 P CA -0.372 62.769 63.100 0.069 0.000 0.806 93 P CB 1.420 33.149 31.700 0.049 0.000 0.984 94 A N 3.429 126.315 122.820 0.110 0.000 2.449 94 A HA 0.563 4.889 4.320 0.010 0.000 0.302 94 A C -0.464 177.179 177.584 0.099 0.000 1.048 94 A CA -0.911 51.201 52.037 0.125 0.000 0.708 94 A CB 0.913 20.006 19.000 0.154 0.000 1.274 94 A HN 0.464 nan 8.150 nan 0.000 0.410 95 L N 1.885 123.172 121.223 0.107 0.000 2.410 95 L HA 0.187 4.534 4.340 0.010 0.000 0.273 95 L C 0.960 177.902 176.870 0.120 0.000 1.144 95 L CA -0.020 54.875 54.840 0.092 0.000 0.863 95 L CB 0.559 42.662 42.059 0.073 0.000 1.140 95 L HN 0.857 nan 8.230 nan 0.000 0.463 96 E N 3.861 124.118 120.200 0.095 0.000 2.415 96 E HA 0.074 4.431 4.350 0.010 0.000 0.263 96 E C -0.885 175.791 176.600 0.128 0.000 0.995 96 E CA -0.386 56.081 56.400 0.112 0.000 0.915 96 E CB 0.794 30.543 29.700 0.081 0.000 0.951 96 E HN 0.443 nan 8.360 nan 0.000 0.449 97 L N 7.366 128.699 121.223 0.184 0.000 2.264 97 L HA 0.237 4.584 4.340 0.010 0.000 0.289 97 L C 0.726 177.621 176.870 0.041 0.000 1.044 97 L CA -0.175 54.739 54.840 0.124 0.000 0.807 97 L CB 0.899 43.078 42.059 0.200 0.000 1.192 97 L HN 0.745 nan 8.230 nan 0.000 0.425 98 I N 1.449 122.026 120.570 0.012 0.000 4.181 98 I HA 0.365 4.542 4.170 0.010 0.000 0.331 98 I C 0.400 176.447 176.117 -0.117 0.000 1.312 98 I CA -0.199 61.074 61.300 -0.045 0.000 1.146 98 I CB 0.409 38.405 38.000 -0.008 0.000 1.074 98 I HN 0.597 nan 8.210 nan 0.000 0.402 99 R N 2.479 122.923 120.500 -0.093 0.000 2.728 99 R HA 0.595 4.941 4.340 0.010 0.000 0.259 99 R C -1.936 174.347 176.300 -0.028 0.000 1.057 99 R CA -0.600 55.407 56.100 -0.155 0.000 0.908 99 R CB 1.776 31.858 30.300 -0.363 0.000 1.259 99 R HN 0.350 nan 8.270 nan 0.000 0.472 100 M N 1.450 121.018 119.600 -0.053 0.000 2.414 100 M HA 0.609 5.095 4.480 0.010 0.000 0.287 100 M C -1.896 174.401 176.300 -0.005 0.000 1.181 100 M CA -0.920 54.385 55.300 0.008 0.000 0.933 100 M CB 2.575 35.140 32.600 -0.059 0.000 1.732 100 M HN 0.202 nan 8.290 nan 0.000 0.486 101 V N 1.144 121.081 119.914 0.038 0.000 2.733 101 V HA 0.390 4.516 4.120 0.010 0.000 0.306 101 V C -0.442 175.668 176.094 0.026 0.000 1.084 101 V CA -0.550 61.764 62.300 0.023 0.000 0.905 101 V CB 1.906 33.754 31.823 0.041 0.000 1.010 101 V HN 1.020 nan 8.190 nan 0.000 0.424 102 E N 1.986 122.195 120.200 0.015 0.000 2.418 102 E HA 0.135 4.492 4.350 0.010 0.000 0.261 102 E C -0.546 176.065 176.600 0.017 0.000 1.070 102 E CA -0.333 56.077 56.400 0.016 0.000 0.931 102 E CB 0.784 30.494 29.700 0.016 0.000 0.954 102 E HN 0.797 nan 8.360 nan 0.000 0.439 103 c N 2.621 121.230 118.600 0.014 0.000 2.539 103 c HA 0.149 4.725 4.570 0.010 0.000 0.392 103 c C 1.632 175.729 174.090 0.011 0.000 1.269 103 c CA -0.386 55.950 56.329 0.012 0.000 2.250 103 c CB 1.028 43.542 42.510 0.008 0.000 2.584 103 c HN 0.872 nan 8.230 nan 0.000 0.589 104 S N 0.636 116.343 115.700 0.010 0.000 2.517 104 S HA 0.448 4.924 4.470 0.010 0.000 0.228 104 S C 0.620 175.224 174.600 0.007 0.000 1.060 104 S CA 0.881 59.086 58.200 0.008 0.000 0.937 104 S CB 0.020 63.225 63.200 0.008 0.000 0.840 104 S HN 1.096 nan 8.310 nan 0.000 0.546 105 G N 0.505 109.308 108.800 0.006 0.000 2.561 105 G HA2 0.331 4.298 3.960 0.010 0.000 0.310 105 G HA3 0.331 4.298 3.960 0.010 0.000 0.310 105 G C -0.170 174.732 174.900 0.003 0.000 1.292 105 G CA 0.017 45.119 45.100 0.004 0.000 0.811 105 G HN 0.256 nan 8.290 nan 0.000 0.482 106 K N -0.306 120.095 120.400 0.001 0.000 2.209 106 K HA -0.102 4.224 4.320 0.010 0.000 0.204 106 K C 1.882 178.482 176.600 -0.001 0.000 1.048 106 K CA 1.761 58.048 56.287 -0.001 0.000 0.940 106 K CB -0.102 32.397 32.500 -0.001 0.000 0.729 106 K HN 0.304 nan 8.250 nan 0.000 0.451 107 Q N 2.073 121.874 119.800 0.001 0.000 1.956 107 Q HA -0.212 4.134 4.340 0.010 0.000 0.208 107 Q C 1.966 177.967 176.000 0.002 0.000 0.998 107 Q CA 2.353 58.157 55.803 0.001 0.000 0.855 107 Q CB -0.618 28.122 28.738 0.003 0.000 0.928 107 Q HN 0.784 nan 8.270 nan 0.000 0.418 108 D N -1.137 119.266 120.400 0.005 0.000 2.323 108 D HA -0.058 4.588 4.640 0.010 0.000 0.209 108 D C 0.235 176.536 176.300 0.002 0.000 0.973 108 D CA 0.145 54.150 54.000 0.009 0.000 0.874 108 D CB -0.092 40.719 40.800 0.017 0.000 0.930 108 D HN 0.048 nan 8.370 nan 0.000 0.521 109 c N 2.067 120.666 118.600 -0.002 0.000 3.002 109 c HA 0.449 5.025 4.570 0.010 0.000 0.248 109 c C -2.459 171.625 174.090 -0.011 0.000 1.153 109 c CA -1.196 55.127 56.329 -0.010 0.000 1.502 109 c CB 0.540 43.047 42.510 -0.006 0.000 1.805 109 c HN 0.190 nan 8.230 nan 0.000 0.450 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 110 P CB 0.000 31.692 31.700 -0.014 0.000 0.726