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 3eiv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAGETVITVV GNLVDDPELR FTPSGAAVAK FRVASTPRTX XXXXXXXXDG DATA SEQUENCE ESLFLTCSVW RQAAENVAES LQRGMRVIVQ GRLKQRSYED REGVKRTVYE DATA SEQUENCE LDVDEVGASL RSATAKVTKT 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 A N 0.252 123.064 122.820 -0.012 0.000 2.589 2 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 2 A C 0.792 178.373 177.584 -0.004 0.000 1.062 2 A CA 0.289 52.322 52.037 -0.007 0.000 0.686 2 A CB 0.873 19.869 19.000 -0.006 0.000 1.282 2 A HN 1.404 nan 8.150 nan 0.000 0.404 3 G N 0.453 109.253 108.800 -0.000 0.000 2.153 3 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.252 3 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.252 3 G C 0.020 174.923 174.900 0.006 0.000 0.994 3 G CA 0.665 45.767 45.100 0.003 0.000 0.698 3 G HN 0.866 nan 8.290 nan 0.000 0.521 4 E N 0.173 120.375 120.200 0.004 0.000 2.373 4 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 4 E C -0.119 176.490 176.600 0.014 0.000 1.073 4 E CA 0.206 56.611 56.400 0.008 0.000 0.894 4 E CB 0.717 30.419 29.700 0.004 0.000 1.008 4 E HN 0.118 nan 8.360 nan 0.000 0.420 5 T N 1.625 116.192 114.554 0.021 0.000 2.929 5 T HA 0.249 4.599 4.350 -0.000 0.000 0.331 5 T C -0.025 174.690 174.700 0.026 0.000 1.120 5 T CA -0.588 61.527 62.100 0.025 0.000 0.973 5 T CB 0.122 69.011 68.868 0.036 0.000 1.036 5 T HN 0.312 nan 8.240 nan 0.000 0.502 6 V N 3.519 123.445 119.914 0.020 0.000 2.498 6 V HA 0.843 4.963 4.120 -0.000 0.000 0.279 6 V C -0.131 175.975 176.094 0.020 0.000 1.048 6 V CA -0.834 61.479 62.300 0.020 0.000 0.967 6 V CB 0.364 32.197 31.823 0.017 0.000 0.988 6 V HN 0.815 nan 8.190 nan 0.000 0.473 7 I N 1.436 122.020 120.570 0.022 0.000 2.994 7 I HA 0.816 4.986 4.170 -0.000 0.000 0.306 7 I C -0.462 175.667 176.117 0.020 0.000 1.195 7 I CA -0.526 60.785 61.300 0.019 0.000 1.001 7 I CB 2.583 40.593 38.000 0.017 0.000 1.244 7 I HN 0.522 nan 8.210 nan 0.000 0.437 8 T N 3.638 118.202 114.554 0.016 0.000 2.807 8 T HA 0.688 5.038 4.350 -0.000 0.000 0.279 8 T C -0.564 174.144 174.700 0.013 0.000 0.993 8 T CA -0.455 61.656 62.100 0.018 0.000 0.970 8 T CB 1.720 70.597 68.868 0.015 0.000 0.950 8 T HN 0.455 nan 8.240 nan 0.000 0.441 9 V N 3.294 123.219 119.914 0.019 0.000 2.735 9 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 9 V C -0.554 175.551 176.094 0.019 0.000 1.061 9 V CA -0.824 61.483 62.300 0.012 0.000 0.913 9 V CB 2.196 34.026 31.823 0.012 0.000 1.005 9 V HN 0.673 nan 8.190 nan 0.000 0.428 10 V N 2.523 122.439 119.914 0.003 0.000 2.588 10 V HA 1.024 5.144 4.120 -0.000 0.000 0.304 10 V C 0.437 176.525 176.094 -0.011 0.000 1.042 10 V CA 0.446 62.747 62.300 0.003 0.000 0.877 10 V CB 1.290 33.110 31.823 -0.005 0.000 0.996 10 V HN 1.246 nan 8.190 nan 0.000 0.425 11 G N 3.833 112.631 108.800 -0.003 0.000 2.348 11 G HA2 0.298 4.258 3.960 -0.000 0.000 0.296 11 G HA3 0.298 4.258 3.960 -0.000 0.000 0.296 11 G C -1.924 172.974 174.900 -0.004 0.000 1.258 11 G CA -0.749 44.339 45.100 -0.020 0.000 0.868 11 G HN 0.475 nan 8.290 nan 0.000 0.488 12 N N -0.096 118.599 118.700 -0.008 0.000 2.405 12 N HA 0.535 5.275 4.740 -0.000 0.000 0.299 12 N C -0.603 174.932 175.510 0.042 0.000 1.075 12 N CA -0.569 52.485 53.050 0.005 0.000 0.884 12 N CB 2.059 40.546 38.487 -0.000 0.000 1.194 12 N HN 0.298 nan 8.380 nan 0.000 0.491 13 L N 1.506 122.748 121.223 0.031 0.000 2.499 13 L HA -0.007 4.333 4.340 -0.000 0.000 0.273 13 L C 1.561 178.484 176.870 0.089 0.000 1.195 13 L CA 0.357 55.239 54.840 0.070 0.000 0.882 13 L CB 0.447 42.489 42.059 -0.028 0.000 1.133 13 L HN 0.410 nan 8.230 nan 0.000 0.483 14 V N 1.289 121.290 119.914 0.145 0.000 2.951 14 V HA 0.002 4.122 4.120 -0.000 0.000 0.255 14 V C 0.050 176.201 176.094 0.094 0.000 1.088 14 V CA 1.132 63.518 62.300 0.144 0.000 1.109 14 V CB -0.872 31.071 31.823 0.200 0.000 0.724 14 V HN 1.016 nan 8.190 nan 0.000 0.471 15 D N -2.965 117.488 120.400 0.089 0.000 2.643 15 D HA 0.295 4.935 4.640 -0.000 0.000 0.283 15 D C -1.453 174.873 176.300 0.044 0.000 1.242 15 D CA -0.846 53.191 54.000 0.061 0.000 0.863 15 D CB 0.471 41.310 40.800 0.065 0.000 1.382 15 D HN -0.199 nan 8.370 nan 0.000 0.444 16 D N 0.184 120.597 120.400 0.023 0.000 2.382 16 D HA 0.318 4.958 4.640 -0.000 0.000 0.245 16 D C -2.080 174.234 176.300 0.022 0.000 1.120 16 D CA -0.919 53.081 54.000 0.001 0.000 0.890 16 D CB 0.252 41.049 40.800 -0.005 0.000 1.201 16 D HN 0.110 nan 8.370 nan 0.000 0.433 17 P HA 0.042 nan 4.420 nan 0.000 0.266 17 P C -0.427 176.888 177.300 0.025 0.000 1.195 17 P CA 0.019 63.150 63.100 0.052 0.000 0.768 17 P CB 0.495 32.180 31.700 -0.025 0.000 0.838 18 E N 2.627 122.843 120.200 0.026 0.000 2.081 18 E HA 0.281 4.631 4.350 -0.000 0.000 0.276 18 E C -1.232 175.325 176.600 -0.073 0.000 0.950 18 E CA -0.866 55.522 56.400 -0.019 0.000 0.776 18 E CB 0.442 30.131 29.700 -0.019 0.000 1.094 18 E HN 0.236 nan 8.360 nan 0.000 0.402 19 L N 5.624 126.794 121.223 -0.088 0.000 2.265 19 L HA 0.412 4.752 4.340 -0.000 0.000 0.288 19 L C -0.708 176.031 176.870 -0.219 0.000 1.058 19 L CA -0.014 54.714 54.840 -0.187 0.000 0.809 19 L CB 0.503 42.468 42.059 -0.158 0.000 1.179 19 L HN 0.525 nan 8.230 nan 0.000 0.429 20 R N 3.762 124.039 120.500 -0.371 0.000 2.922 20 R HA 0.607 4.947 4.340 -0.000 0.000 0.256 20 R C -1.498 174.447 176.300 -0.590 0.000 1.138 20 R CA -0.716 55.221 56.100 -0.270 0.000 0.995 20 R CB 1.327 31.555 30.300 -0.120 0.000 1.226 20 R HN 0.491 nan 8.270 nan 0.000 0.481 21 F N -0.626 119.315 119.950 -0.014 0.000 2.588 21 F HA 0.350 4.877 4.527 -0.000 0.000 0.310 21 F C 0.783 176.603 175.800 0.034 0.000 1.082 21 F CA -0.777 57.231 58.000 0.012 0.000 0.929 21 F CB 2.066 41.076 39.000 0.017 0.000 1.254 21 F HN 0.459 nan 8.300 nan 0.000 0.455 22 T N -1.430 113.267 114.554 0.239 0.000 2.849 22 T HA 0.289 4.639 4.350 -0.000 0.000 0.284 22 T C -2.044 172.751 174.700 0.159 0.000 1.004 22 T CA -1.707 60.505 62.100 0.187 0.000 1.021 22 T CB 1.278 70.271 68.868 0.208 0.000 1.013 22 T HN 0.289 nan 8.240 nan 0.000 0.527 23 P HA -0.100 nan 4.420 nan 0.000 0.218 23 P C 1.606 178.947 177.300 0.069 0.000 1.146 23 P CA 1.226 64.371 63.100 0.075 0.000 0.813 23 P CB -0.102 31.631 31.700 0.054 0.000 0.778 24 S N -2.260 113.490 115.700 0.083 0.000 2.562 24 S HA 0.250 4.720 4.470 -0.000 0.000 0.221 24 S C 1.597 176.250 174.600 0.087 0.000 0.975 24 S CA 0.546 58.788 58.200 0.070 0.000 0.918 24 S CB -0.957 62.281 63.200 0.064 0.000 0.772 24 S HN 0.281 nan 8.310 nan 0.000 0.531 25 G N 0.500 109.378 108.800 0.129 0.000 2.157 25 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.239 25 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.239 25 G C 0.184 175.252 174.900 0.281 0.000 0.982 25 G CA -0.175 45.020 45.100 0.158 0.000 0.650 25 G HN 1.265 nan 8.290 nan 0.000 0.527 26 A N 0.190 123.163 122.820 0.255 0.000 2.409 26 A HA 0.835 5.155 4.320 -0.000 0.000 0.262 26 A C 0.977 178.705 177.584 0.240 0.000 1.113 26 A CA 0.965 53.154 52.037 0.253 0.000 0.790 26 A CB 0.516 19.654 19.000 0.230 0.000 1.046 26 A HN 2.078 nan 8.150 nan 0.000 0.496 27 A N 1.628 124.523 122.820 0.124 0.000 2.407 27 A HA 0.540 4.860 4.320 -0.000 0.000 0.248 27 A C -0.038 177.398 177.584 -0.248 0.000 1.082 27 A CA -0.014 51.850 52.037 -0.288 0.000 0.785 27 A CB 0.491 19.337 19.000 -0.257 0.000 1.020 27 A HN 2.043 nan 8.150 nan 0.000 0.489 28 V N 1.262 120.894 119.914 -0.471 0.000 2.655 28 V HA 0.655 4.775 4.120 -0.000 0.000 0.301 28 V C -0.343 175.451 176.094 -0.499 0.000 1.082 28 V CA 0.182 62.115 62.300 -0.612 0.000 0.899 28 V CB 1.497 32.784 31.823 -0.893 0.000 1.014 28 V HN 1.667 nan 8.190 nan 0.000 0.429 29 A N 6.024 128.602 122.820 -0.403 0.000 2.303 29 A HA 0.921 5.241 4.320 -0.000 0.000 0.320 29 A C -0.660 176.823 177.584 -0.167 0.000 1.192 29 A CA -0.660 51.254 52.037 -0.205 0.000 0.821 29 A CB 1.238 20.201 19.000 -0.062 0.000 1.188 29 A HN 0.763 nan 8.150 nan 0.000 0.492 30 K N 1.194 121.523 120.400 -0.118 0.000 2.164 30 K HA 0.779 5.099 4.320 -0.000 0.000 0.258 30 K C -0.960 175.673 176.600 0.055 0.000 0.951 30 K CA -0.081 56.121 56.287 -0.142 0.000 0.844 30 K CB 1.195 33.609 32.500 -0.143 0.000 1.099 30 K HN 0.656 nan 8.250 nan 0.000 0.435 31 F N -1.271 118.643 119.950 -0.059 0.000 2.678 31 F HA 0.527 5.054 4.527 -0.000 0.000 0.308 31 F C -0.933 174.869 175.800 0.004 0.000 1.118 31 F CA -1.302 56.682 58.000 -0.026 0.000 0.959 31 F CB 1.272 40.255 39.000 -0.028 0.000 1.305 31 F HN 0.317 nan 8.300 nan 0.000 0.443 32 R N 2.140 122.752 120.500 0.186 0.000 2.368 32 R HA 0.814 5.154 4.340 -0.000 0.000 0.302 32 R C -1.911 174.539 176.300 0.251 0.000 1.002 32 R CA -0.640 55.545 56.100 0.141 0.000 0.929 32 R CB 1.746 32.131 30.300 0.143 0.000 1.073 32 R HN 0.735 nan 8.270 nan 0.000 0.464 33 V N 3.368 123.396 119.914 0.189 0.000 2.483 33 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 33 V C -0.260 175.868 176.094 0.057 0.000 1.035 33 V CA -0.741 61.657 62.300 0.164 0.000 0.896 33 V CB 1.544 33.457 31.823 0.150 0.000 0.986 33 V HN 0.950 nan 8.190 nan 0.000 0.447 34 A N 3.384 126.188 122.820 -0.027 0.000 2.256 34 A HA 0.673 4.993 4.320 -0.000 0.000 0.317 34 A C 0.045 177.477 177.584 -0.253 0.000 1.318 34 A CA -0.294 51.553 52.037 -0.317 0.000 0.894 34 A CB 0.947 19.787 19.000 -0.266 0.000 1.165 34 A HN 0.754 nan 8.150 nan 0.000 0.525 35 S N 2.275 117.798 115.700 -0.294 0.000 2.433 35 S HA 0.605 5.074 4.470 -0.000 0.000 0.310 35 S C -0.266 174.213 174.600 -0.201 0.000 1.097 35 S CA -0.244 57.848 58.200 -0.180 0.000 1.103 35 S CB 0.381 63.509 63.200 -0.121 0.000 0.992 35 S HN 0.636 nan 8.310 nan 0.000 0.469 36 T N 7.305 121.775 114.554 -0.140 0.000 2.809 36 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 36 T C -2.644 172.014 174.700 -0.071 0.000 1.015 36 T CA -0.961 61.071 62.100 -0.114 0.000 0.954 36 T CB 1.272 70.082 68.868 -0.096 0.000 0.950 36 T HN 0.473 nan 8.240 nan 0.000 0.450 37 P HA 0.375 nan 4.420 nan 0.000 0.275 37 P C -0.429 176.853 177.300 -0.031 0.000 1.227 37 P CA -0.615 62.461 63.100 -0.041 0.000 0.781 37 P CB 0.690 32.367 31.700 -0.037 0.000 0.906 38 R N 1.698 122.184 120.500 -0.024 0.000 2.239 38 R HA 0.594 4.934 4.340 -0.000 0.000 0.332 38 R C -0.127 176.165 176.300 -0.014 0.000 0.988 38 R CA -0.167 55.923 56.100 -0.018 0.000 0.859 38 R CB 0.811 31.102 30.300 -0.015 0.000 1.148 38 R HN 0.627 nan 8.270 nan 0.000 0.482 50 G N -0.558 108.233 108.800 -0.015 0.000 2.753 50 G HA2 0.507 4.467 3.960 -0.000 0.000 0.285 50 G HA3 0.507 4.467 3.960 -0.000 0.000 0.285 50 G C -0.595 174.298 174.900 -0.012 0.000 1.344 50 G CA -0.403 44.690 45.100 -0.012 0.000 1.050 50 G HN 0.211 nan 8.290 nan 0.000 0.532 51 E N -0.303 119.894 120.200 -0.005 0.000 2.376 51 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 51 E C 0.375 176.957 176.600 -0.030 0.000 1.009 51 E CA -0.263 56.142 56.400 0.008 0.000 0.902 51 E CB 1.031 30.745 29.700 0.022 0.000 0.972 51 E HN 0.482 nan 8.360 nan 0.000 0.439 52 S N 1.729 117.396 115.700 -0.055 0.000 2.592 52 S HA 0.354 4.824 4.470 -0.000 0.000 0.271 52 S C -0.076 174.361 174.600 -0.272 0.000 1.326 52 S CA -0.686 57.369 58.200 -0.243 0.000 1.024 52 S CB 0.600 63.513 63.200 -0.478 0.000 0.921 52 S HN 0.485 nan 8.310 nan 0.000 0.527 53 L N 3.020 124.049 121.223 -0.323 0.000 2.282 53 L HA 0.589 4.929 4.340 -0.000 0.000 0.288 53 L C -1.566 175.094 176.870 -0.350 0.000 1.033 53 L CA -0.106 54.611 54.840 -0.206 0.000 0.807 53 L CB 0.026 42.015 42.059 -0.116 0.000 1.209 53 L HN 0.477 nan 8.230 nan 0.000 0.423 54 F N 5.899 125.843 119.950 -0.009 0.000 2.427 54 F HA 0.618 5.145 4.527 0.000 0.000 0.346 54 F C -0.299 175.499 175.800 -0.003 0.000 1.120 54 F CA -0.431 57.569 58.000 0.001 0.000 1.033 54 F CB 1.422 40.425 39.000 0.005 0.000 1.126 54 F HN 0.251 nan 8.300 nan 0.000 0.462 55 L N 2.733 124.046 121.223 0.150 0.000 2.438 55 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 55 L C -0.602 176.292 176.870 0.040 0.000 0.972 55 L CA -0.581 54.307 54.840 0.080 0.000 0.831 55 L CB 2.529 44.607 42.059 0.032 0.000 1.273 55 L HN 0.527 nan 8.230 nan 0.000 0.405 56 T N 1.910 116.476 114.554 0.020 0.000 2.761 56 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 56 T C -0.249 174.358 174.700 -0.154 0.000 0.934 56 T CA -0.154 61.911 62.100 -0.058 0.000 1.091 56 T CB 0.145 69.001 68.868 -0.021 0.000 0.896 56 T HN 0.464 nan 8.240 nan 0.000 0.515 57 C N 3.519 122.593 119.300 -0.376 0.000 2.435 57 C HA 0.830 5.290 4.460 -0.000 0.000 0.333 57 C C 0.565 175.226 174.990 -0.549 0.000 1.202 57 C CA -1.022 57.695 59.018 -0.503 0.000 1.830 57 C CB 0.786 28.018 27.740 -0.846 0.000 2.326 57 C HN 0.960 nan 8.230 nan 0.000 0.507 58 S N 1.183 116.686 115.700 -0.329 0.000 2.557 58 S HA 0.769 5.239 4.470 -0.000 0.000 0.291 58 S C -1.025 173.398 174.600 -0.295 0.000 1.116 58 S CA -0.584 57.397 58.200 -0.366 0.000 0.992 58 S CB 1.463 64.456 63.200 -0.346 0.000 1.028 58 S HN 0.900 nan 8.310 nan 0.000 0.484 59 V N 3.181 122.865 119.914 -0.383 0.000 2.960 59 V HA 0.881 5.001 4.120 -0.000 0.000 0.315 59 V C -1.959 173.871 176.094 -0.439 0.000 1.087 59 V CA -0.831 61.366 62.300 -0.173 0.000 0.982 59 V CB 1.664 33.522 31.823 0.059 0.000 1.039 59 V HN 1.002 nan 8.190 nan 0.000 0.437 60 W N 4.830 126.132 121.300 0.003 0.000 2.864 60 W HA 0.861 5.521 4.660 -0.000 0.000 0.343 60 W C 0.406 176.923 176.519 -0.003 0.000 1.109 60 W CA -0.453 56.885 57.345 -0.012 0.000 1.192 60 W CB 1.215 30.670 29.460 -0.009 0.000 1.426 60 W HN 0.894 nan 8.180 nan 0.000 0.529 61 R N -0.142 120.493 120.500 0.224 0.000 3.952 61 R HA -0.383 3.957 4.340 -0.000 0.000 0.406 61 R C 1.462 177.816 176.300 0.091 0.000 0.241 61 R CA 1.200 57.391 56.100 0.151 0.000 1.300 61 R CB -1.184 29.209 30.300 0.155 0.000 1.045 61 R HN 0.611 nan 8.270 nan 0.000 0.542 62 Q N 0.884 120.735 119.800 0.084 0.000 2.045 62 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 62 Q C 2.146 178.174 176.000 0.048 0.000 0.991 62 Q CA 3.230 59.070 55.803 0.062 0.000 0.851 62 Q CB -0.461 28.311 28.738 0.056 0.000 0.911 62 Q HN 0.577 nan 8.270 nan 0.000 0.418 63 A N 0.467 123.322 122.820 0.058 0.000 1.927 63 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 63 A C 2.357 179.958 177.584 0.028 0.000 1.185 63 A CA 2.363 54.430 52.037 0.050 0.000 0.639 63 A CB -1.456 17.590 19.000 0.076 0.000 0.820 63 A HN 0.641 nan 8.150 nan 0.000 0.451 64 A N -0.761 122.067 122.820 0.014 0.000 1.908 64 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 64 A C 2.024 179.577 177.584 -0.052 0.000 1.181 64 A CA 2.092 54.101 52.037 -0.047 0.000 0.627 64 A CB -0.709 18.213 19.000 -0.130 0.000 0.818 64 A HN 0.505 nan 8.150 nan 0.000 0.445 65 E N 0.185 120.370 120.200 -0.026 0.000 2.047 65 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 65 E C 2.037 178.633 176.600 -0.006 0.000 0.987 65 E CA 1.073 57.468 56.400 -0.009 0.000 0.799 65 E CB -0.760 28.959 29.700 0.032 0.000 0.752 65 E HN 0.762 nan 8.360 nan 0.000 0.449 66 N N 0.444 119.144 118.700 0.001 0.000 2.137 66 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 66 N C 1.904 177.398 175.510 -0.027 0.000 1.017 66 N CA 1.273 54.319 53.050 -0.006 0.000 0.859 66 N CB -0.712 37.778 38.487 0.004 0.000 1.002 66 N HN 0.161 nan 8.380 nan 0.000 0.428 67 V N 1.411 121.304 119.914 -0.035 0.000 2.270 67 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 67 V C 2.373 178.414 176.094 -0.089 0.000 1.043 67 V CA 1.778 64.032 62.300 -0.077 0.000 1.014 67 V CB -0.989 30.795 31.823 -0.065 0.000 0.645 67 V HN 0.318 nan 8.190 nan 0.000 0.447 68 A N -0.695 122.087 122.820 -0.063 0.000 1.986 68 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 68 A C 2.240 179.798 177.584 -0.044 0.000 1.171 68 A CA 2.272 54.276 52.037 -0.055 0.000 0.640 68 A CB -0.471 18.501 19.000 -0.046 0.000 0.811 68 A HN 0.674 nan 8.150 nan 0.000 0.451 69 E N -0.865 119.314 120.200 -0.034 0.000 2.170 69 E HA -0.044 4.305 4.350 -0.000 0.000 0.191 69 E C 1.817 178.396 176.600 -0.035 0.000 0.981 69 E CA 1.043 57.429 56.400 -0.024 0.000 0.830 69 E CB 0.126 29.820 29.700 -0.011 0.000 0.775 69 E HN 0.561 nan 8.360 nan 0.000 0.470 70 S N -0.084 115.586 115.700 -0.050 0.000 2.475 70 S HA 0.218 4.688 4.470 -0.000 0.000 0.224 70 S C 0.558 175.113 174.600 -0.075 0.000 1.042 70 S CA -0.077 58.091 58.200 -0.054 0.000 0.935 70 S CB 0.435 63.604 63.200 -0.051 0.000 0.801 70 S HN 0.109 nan 8.310 nan 0.000 0.509 71 L N 2.261 123.418 121.223 -0.109 0.000 2.334 71 L HA 0.569 4.909 4.340 -0.000 0.000 0.272 71 L C -0.238 176.556 176.870 -0.126 0.000 1.020 71 L CA -0.648 54.105 54.840 -0.145 0.000 0.812 71 L CB 1.497 43.405 42.059 -0.252 0.000 1.264 71 L HN 0.255 nan 8.230 nan 0.000 0.439 72 Q N 0.928 120.663 119.800 -0.109 0.000 2.626 72 Q HA 0.452 4.792 4.340 -0.000 0.000 0.300 72 Q C -0.888 175.073 176.000 -0.066 0.000 0.988 72 Q CA -1.179 54.577 55.803 -0.078 0.000 0.761 72 Q CB 1.794 30.503 28.738 -0.048 0.000 1.494 72 Q HN 0.432 nan 8.270 nan 0.000 0.439 73 R N -0.426 120.053 120.500 -0.035 0.000 2.538 73 R HA 0.095 4.435 4.340 -0.000 0.000 0.273 73 R C 0.725 177.017 176.300 -0.014 0.000 0.967 73 R CA 2.327 58.420 56.100 -0.012 0.000 1.101 73 R CB -0.529 29.773 30.300 0.005 0.000 0.908 73 R HN 1.015 nan 8.270 nan 0.000 0.411 74 G N 3.165 111.962 108.800 -0.005 0.000 2.241 74 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 74 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 74 G C 0.261 175.150 174.900 -0.019 0.000 0.998 74 G CA 0.240 45.337 45.100 -0.004 0.000 0.621 74 G HN 0.540 nan 8.290 nan 0.000 0.519 75 M N 0.720 120.297 119.600 -0.038 0.000 2.243 75 M HA 0.316 4.796 4.480 -0.000 0.000 0.341 75 M C 0.868 177.140 176.300 -0.047 0.000 1.130 75 M CA -0.157 55.114 55.300 -0.049 0.000 1.162 75 M CB 0.827 33.384 32.600 -0.072 0.000 1.497 75 M HN 0.247 nan 8.290 nan 0.000 0.456 76 R N 2.336 122.813 120.500 -0.037 0.000 2.265 76 R HA 0.550 4.890 4.340 -0.000 0.000 0.314 76 R C -1.179 175.102 176.300 -0.032 0.000 1.053 76 R CA -0.445 55.639 56.100 -0.028 0.000 0.931 76 R CB 0.664 30.952 30.300 -0.020 0.000 1.024 76 R HN 0.641 nan 8.270 nan 0.000 0.457 77 V N 2.357 122.261 119.914 -0.018 0.000 3.001 77 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 77 V C -0.420 175.685 176.094 0.018 0.000 1.099 77 V CA -1.156 61.139 62.300 -0.008 0.000 0.989 77 V CB 1.934 33.752 31.823 -0.010 0.000 1.040 77 V HN 0.816 nan 8.190 nan 0.000 0.434 78 I N 3.411 123.995 120.570 0.024 0.000 2.389 78 I HA 0.761 4.931 4.170 -0.000 0.000 0.288 78 I C -0.788 175.363 176.117 0.056 0.000 0.999 78 I CA -0.878 60.443 61.300 0.034 0.000 1.129 78 I CB 1.568 39.580 38.000 0.020 0.000 1.288 78 I HN 0.839 nan 8.210 nan 0.000 0.444 79 V N 3.902 123.858 119.914 0.071 0.000 2.604 79 V HA 0.596 4.716 4.120 -0.000 0.000 0.305 79 V C -0.870 175.260 176.094 0.060 0.000 1.043 79 V CA -0.549 61.804 62.300 0.087 0.000 0.888 79 V CB 1.514 33.417 31.823 0.134 0.000 0.995 79 V HN 0.894 nan 8.190 nan 0.000 0.429 80 Q N 2.288 122.122 119.800 0.057 0.000 2.333 80 Q HA 0.804 5.144 4.340 -0.000 0.000 0.267 80 Q C -0.220 175.810 176.000 0.051 0.000 1.012 80 Q CA 0.079 55.910 55.803 0.045 0.000 0.824 80 Q CB 2.075 30.834 28.738 0.036 0.000 1.290 80 Q HN 1.327 nan 8.270 nan 0.000 0.449 81 G N 2.489 111.315 108.800 0.044 0.000 2.570 81 G HA2 0.396 4.356 3.960 -0.000 0.000 0.310 81 G HA3 0.396 4.356 3.960 -0.000 0.000 0.310 81 G C -1.643 173.281 174.900 0.039 0.000 1.266 81 G CA -0.900 44.228 45.100 0.048 0.000 0.825 81 G HN 0.536 nan 8.290 nan 0.000 0.483 82 R N -0.445 120.080 120.500 0.043 0.000 2.387 82 R HA 0.546 4.886 4.340 -0.000 0.000 0.314 82 R C -0.929 175.400 176.300 0.048 0.000 0.958 82 R CA -0.638 55.484 56.100 0.037 0.000 0.846 82 R CB 1.992 32.307 30.300 0.025 0.000 1.147 82 R HN 0.365 nan 8.270 nan 0.000 0.447 83 L N 3.370 124.624 121.223 0.052 0.000 2.290 83 L HA 0.317 4.657 4.340 -0.000 0.000 0.284 83 L C -0.754 176.166 176.870 0.084 0.000 1.078 83 L CA 0.523 55.409 54.840 0.077 0.000 0.815 83 L CB 0.370 42.479 42.059 0.083 0.000 1.162 83 L HN 0.492 nan 8.230 nan 0.000 0.435 84 K N 4.190 124.644 120.400 0.091 0.000 2.385 84 K HA 0.475 4.795 4.320 -0.000 0.000 0.248 84 K C -1.392 175.216 176.600 0.013 0.000 0.955 84 K CA -0.839 55.478 56.287 0.051 0.000 0.816 84 K CB 2.397 34.915 32.500 0.031 0.000 1.250 84 K HN 0.591 nan 8.250 nan 0.000 0.434 85 Q N 2.010 121.765 119.800 -0.076 0.000 2.353 85 Q HA 0.337 4.677 4.340 -0.000 0.000 0.268 85 Q C -1.161 174.743 176.000 -0.160 0.000 1.045 85 Q CA -0.900 54.738 55.803 -0.275 0.000 0.811 85 Q CB 1.371 29.867 28.738 -0.404 0.000 1.305 85 Q HN 0.377 nan 8.270 nan 0.000 0.447 86 R N 2.218 122.629 120.500 -0.147 0.000 2.451 86 R HA 0.457 4.797 4.340 -0.000 0.000 0.307 86 R C -1.393 174.957 176.300 0.083 0.000 0.965 86 R CA -0.534 55.565 56.100 -0.002 0.000 0.865 86 R CB 2.087 32.411 30.300 0.040 0.000 1.174 86 R HN 0.565 nan 8.270 nan 0.000 0.455 87 S N 3.219 118.972 115.700 0.090 0.000 2.502 87 S HA 0.728 5.197 4.470 -0.000 0.000 0.304 87 S C -1.147 173.556 174.600 0.172 0.000 1.097 87 S CA -0.698 57.531 58.200 0.049 0.000 1.045 87 S CB 1.065 64.238 63.200 -0.046 0.000 1.019 87 S HN 0.553 nan 8.310 nan 0.000 0.481 88 Y N -0.317 119.961 120.300 -0.038 0.000 2.656 88 Y HA 0.638 5.188 4.550 -0.000 0.000 0.334 88 Y C -0.991 174.899 175.900 -0.018 0.000 1.179 88 Y CA -1.221 56.864 58.100 -0.025 0.000 1.050 88 Y CB 0.928 39.374 38.460 -0.023 0.000 1.308 88 Y HN 0.502 nan 8.280 nan 0.000 0.456 89 E N 2.267 122.527 120.200 0.099 0.000 2.151 89 E HA 0.232 4.582 4.350 -0.000 0.000 0.275 89 E C -1.234 175.454 176.600 0.147 0.000 0.936 89 E CA -0.853 55.567 56.400 0.033 0.000 0.777 89 E CB 0.995 30.709 29.700 0.023 0.000 1.108 89 E HN 0.714 nan 8.360 nan 0.000 0.401 90 D N 3.077 123.547 120.400 0.117 0.000 2.423 90 D HA -0.013 4.627 4.640 -0.000 0.000 0.255 90 D C 1.019 177.369 176.300 0.084 0.000 1.174 90 D CA -0.443 53.657 54.000 0.168 0.000 1.008 90 D CB 0.572 41.479 40.800 0.178 0.000 1.101 90 D HN 0.609 nan 8.370 nan 0.000 0.516 91 R N -0.804 119.739 120.500 0.071 0.000 2.355 91 R HA -0.136 4.204 4.340 -0.000 0.000 0.219 91 R C 0.330 176.648 176.300 0.030 0.000 1.107 91 R CA 1.057 57.182 56.100 0.043 0.000 1.021 91 R CB -0.246 30.074 30.300 0.034 0.000 0.852 91 R HN 0.311 nan 8.270 nan 0.000 0.475 92 E N -0.250 119.968 120.200 0.029 0.000 2.603 92 E HA 0.177 4.527 4.350 -0.000 0.000 0.211 92 E C 0.489 177.095 176.600 0.010 0.000 0.995 92 E CA 0.348 56.758 56.400 0.017 0.000 0.990 92 E CB 0.846 30.556 29.700 0.015 0.000 1.036 92 E HN 0.484 nan 8.360 nan 0.000 0.475 93 G N 0.056 108.863 108.800 0.013 0.000 2.148 93 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 93 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 93 G C 0.114 175.008 174.900 -0.010 0.000 0.981 93 G CA 0.437 45.539 45.100 0.004 0.000 0.670 93 G HN 0.175 nan 8.290 nan 0.000 0.528 94 V N 1.092 120.997 119.914 -0.016 0.000 2.385 94 V HA 0.477 4.597 4.120 -0.000 0.000 0.269 94 V C 0.863 176.903 176.094 -0.089 0.000 1.043 94 V CA -0.259 62.015 62.300 -0.043 0.000 0.906 94 V CB 1.313 33.113 31.823 -0.038 0.000 0.995 94 V HN 0.326 nan 8.190 nan 0.000 0.467 95 K N 6.932 127.275 120.400 -0.095 0.000 2.339 95 K HA 0.432 4.751 4.320 -0.000 0.000 0.286 95 K C 0.108 176.582 176.600 -0.211 0.000 1.050 95 K CA -0.479 55.724 56.287 -0.141 0.000 0.956 95 K CB 0.343 32.790 32.500 -0.089 0.000 0.990 95 K HN 0.951 nan 8.250 nan 0.000 0.475 96 R N 0.562 120.828 120.500 -0.390 0.000 2.869 96 R HA 0.647 4.987 4.340 -0.000 0.000 0.263 96 R C -0.943 175.090 176.300 -0.446 0.000 1.066 96 R CA -0.831 55.022 56.100 -0.412 0.000 0.960 96 R CB 1.564 31.590 30.300 -0.456 0.000 1.221 96 R HN 0.687 nan 8.270 nan 0.000 0.474 97 T N -2.052 112.349 114.554 -0.255 0.000 2.993 97 T HA 0.481 4.831 4.350 -0.000 0.000 0.312 97 T C -0.529 174.134 174.700 -0.061 0.000 1.115 97 T CA -0.693 61.309 62.100 -0.163 0.000 1.027 97 T CB 1.570 70.353 68.868 -0.140 0.000 1.116 97 T HN 0.751 nan 8.240 nan 0.000 0.464 98 V N 2.067 121.966 119.914 -0.025 0.000 2.680 98 V HA 0.806 4.926 4.120 -0.000 0.000 0.309 98 V C -1.548 174.489 176.094 -0.094 0.000 1.052 98 V CA -1.164 61.158 62.300 0.038 0.000 0.908 98 V CB 1.173 33.064 31.823 0.113 0.000 1.001 98 V HN 0.934 nan 8.190 nan 0.000 0.431 99 Y N 1.351 121.678 120.300 0.045 0.000 2.361 99 Y HA 0.731 5.281 4.550 -0.000 0.000 0.332 99 Y C 0.640 176.558 175.900 0.030 0.000 1.101 99 Y CA -0.229 57.893 58.100 0.037 0.000 1.137 99 Y CB 2.151 40.629 38.460 0.030 0.000 1.207 99 Y HN 0.805 nan 8.280 nan 0.000 0.463 100 E N 2.119 122.413 120.200 0.157 0.000 2.343 100 E HA 0.368 4.718 4.350 -0.000 0.000 0.278 100 E C -1.931 174.713 176.600 0.074 0.000 0.910 100 E CA -1.029 55.422 56.400 0.086 0.000 0.757 100 E CB 2.802 32.535 29.700 0.055 0.000 1.218 100 E HN 0.501 nan 8.360 nan 0.000 0.435 101 L N 2.501 123.743 121.223 0.032 0.000 2.255 101 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 101 L C -0.410 176.480 176.870 0.034 0.000 1.046 101 L CA -0.211 54.644 54.840 0.026 0.000 0.816 101 L CB 0.995 43.052 42.059 -0.003 0.000 1.197 101 L HN 0.536 nan 8.230 nan 0.000 0.427 102 D N 4.543 124.991 120.400 0.081 0.000 2.365 102 D HA 0.116 4.756 4.640 -0.000 0.000 0.237 102 D C -0.620 175.762 176.300 0.137 0.000 1.190 102 D CA -0.139 53.953 54.000 0.154 0.000 0.867 102 D CB 1.031 41.910 40.800 0.132 0.000 1.050 102 D HN 0.286 nan 8.370 nan 0.000 0.491 103 V N 4.831 124.841 119.914 0.160 0.000 2.508 103 V HA 0.034 4.154 4.120 -0.000 0.000 0.281 103 V C 1.183 177.368 176.094 0.152 0.000 1.041 103 V CA -0.155 62.221 62.300 0.127 0.000 1.016 103 V CB 1.451 33.338 31.823 0.107 0.000 0.984 103 V HN 0.487 nan 8.190 nan 0.000 0.478 104 D N 2.708 123.169 120.400 0.101 0.000 2.338 104 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 104 D C 0.607 176.956 176.300 0.081 0.000 0.997 104 D CA 0.616 54.666 54.000 0.083 0.000 0.880 104 D CB 0.898 41.729 40.800 0.051 0.000 0.980 104 D HN 0.657 nan 8.370 nan 0.000 0.509 105 E N 0.245 120.492 120.200 0.079 0.000 2.311 105 E HA 0.385 4.735 4.350 -0.000 0.000 0.281 105 E C -1.883 174.765 176.600 0.080 0.000 0.905 105 E CA -0.557 55.885 56.400 0.070 0.000 0.778 105 E CB 2.529 32.259 29.700 0.050 0.000 1.240 105 E HN -0.208 nan 8.360 nan 0.000 0.410 106 V N 3.442 123.405 119.914 0.082 0.000 2.656 106 V HA 0.991 5.111 4.120 -0.000 0.000 0.307 106 V C -0.513 175.608 176.094 0.044 0.000 1.051 106 V CA 0.088 62.440 62.300 0.086 0.000 0.893 106 V CB 1.615 33.519 31.823 0.135 0.000 0.999 106 V HN 0.680 nan 8.190 nan 0.000 0.426 107 G N 4.300 113.119 108.800 0.030 0.000 2.542 107 G HA2 0.723 4.683 3.960 -0.000 0.000 0.311 107 G HA3 0.723 4.683 3.960 -0.000 0.000 0.311 107 G C -0.603 174.292 174.900 -0.009 0.000 1.298 107 G CA -0.304 44.801 45.100 0.009 0.000 0.973 107 G HN 1.399 nan 8.290 nan 0.000 0.487 108 A N 1.479 124.285 122.820 -0.022 0.000 2.396 108 A HA 0.588 4.908 4.320 -0.000 0.000 0.279 108 A C 0.931 178.502 177.584 -0.020 0.000 1.165 108 A CA 0.008 52.025 52.037 -0.033 0.000 0.824 108 A CB 0.348 19.325 19.000 -0.039 0.000 1.100 108 A HN 1.221 nan 8.150 nan 0.000 0.516 109 S N 2.049 117.737 115.700 -0.020 0.000 2.562 109 S HA 0.281 4.751 4.470 -0.000 0.000 0.281 109 S C 0.616 175.208 174.600 -0.013 0.000 1.333 109 S CA -0.370 57.823 58.200 -0.013 0.000 1.052 109 S CB -0.009 63.184 63.200 -0.011 0.000 0.884 109 S HN 0.585 nan 8.310 nan 0.000 0.506 110 L N 4.979 126.197 121.223 -0.010 0.000 2.818 110 L HA 0.299 4.639 4.340 -0.000 0.000 0.243 110 L C 2.237 179.102 176.870 -0.008 0.000 1.185 110 L CA -0.161 54.673 54.840 -0.009 0.000 0.988 110 L CB -0.301 41.754 42.059 -0.007 0.000 1.292 110 L HN 0.748 nan 8.230 nan 0.000 0.519 111 R N 1.412 121.907 120.500 -0.009 0.000 2.073 111 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 111 R C 0.998 177.293 176.300 -0.009 0.000 1.134 111 R CA 1.890 57.985 56.100 -0.008 0.000 0.952 111 R CB 0.136 30.430 30.300 -0.009 0.000 0.850 111 R HN 0.370 nan 8.270 nan 0.000 0.433 112 S N -1.331 114.363 115.700 -0.010 0.000 2.665 112 S HA 0.669 5.138 4.470 -0.000 0.000 0.235 112 S C -0.596 173.998 174.600 -0.011 0.000 1.084 112 S CA -0.366 57.828 58.200 -0.010 0.000 1.151 112 S CB 1.348 64.542 63.200 -0.009 0.000 1.151 112 S HN 0.447 nan 8.310 nan 0.000 0.461 113 A N 1.158 123.972 122.820 -0.011 0.000 2.608 113 A HA 0.855 5.175 4.320 -0.000 0.000 0.292 113 A C -0.245 177.333 177.584 -0.011 0.000 1.066 113 A CA -0.482 51.548 52.037 -0.012 0.000 0.676 113 A CB 0.813 19.803 19.000 -0.016 0.000 1.277 113 A HN 0.732 nan 8.150 nan 0.000 0.413 114 T N -1.206 113.341 114.554 -0.011 0.000 2.938 114 T HA 0.934 5.284 4.350 -0.000 0.000 0.285 114 T C -0.118 174.575 174.700 -0.011 0.000 1.028 114 T CA -0.184 61.911 62.100 -0.009 0.000 1.005 114 T CB 1.805 70.668 68.868 -0.008 0.000 1.157 114 T HN 2.340 nan 8.240 nan 0.000 0.550 115 A N 1.080 123.894 122.820 -0.010 0.000 2.488 115 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 115 A C -0.747 176.832 177.584 -0.008 0.000 1.044 115 A CA -0.908 51.123 52.037 -0.011 0.000 0.693 115 A CB 1.659 20.651 19.000 -0.013 0.000 1.272 115 A HN 0.642 nan 8.150 nan 0.000 0.402 116 K N 2.352 122.747 120.400 -0.009 0.000 2.267 116 K HA 0.468 4.788 4.320 -0.000 0.000 0.282 116 K C -1.038 175.558 176.600 -0.006 0.000 1.078 116 K CA -0.077 56.206 56.287 -0.006 0.000 0.903 116 K CB 0.722 33.218 32.500 -0.006 0.000 1.111 116 K HN 0.474 nan 8.250 nan 0.000 0.475 117 V N 4.301 124.212 119.914 -0.005 0.000 2.370 117 V HA 0.287 4.407 4.120 -0.000 0.000 0.279 117 V C -0.011 176.082 176.094 -0.001 0.000 1.029 117 V CA -0.577 61.721 62.300 -0.004 0.000 0.870 117 V CB 1.552 33.374 31.823 -0.003 0.000 0.984 117 V HN 0.676 nan 8.190 nan 0.000 0.451 118 T N 3.670 118.223 114.554 -0.001 0.000 2.791 118 T HA 0.207 4.557 4.350 -0.000 0.000 0.288 118 T C -0.001 174.701 174.700 0.004 0.000 0.999 118 T CA -0.577 61.524 62.100 0.001 0.000 0.952 118 T CB 1.027 69.896 68.868 0.001 0.000 0.938 118 T HN 0.453 nan 8.240 nan 0.000 0.444 119 K N 2.751 123.154 120.400 0.005 0.000 2.448 119 K HA 0.330 4.650 4.320 -0.000 0.000 0.278 119 K C 1.348 177.954 176.600 0.009 0.000 1.009 119 K CA -0.499 55.792 56.287 0.007 0.000 0.995 119 K CB 0.471 32.975 32.500 0.008 0.000 0.917 119 K HN 0.907 nan 8.250 nan 0.000 0.481 120 T N 0.000 114.561 114.554 0.012 0.000 3.816 120 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 120 T CA 0.000 62.108 62.100 0.014 0.000 1.349 120 T CB 0.000 68.879 68.868 0.018 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658