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 1ibm_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 K N 1.188 121.576 120.400 -0.021 0.000 2.466 3 K HA 0.071 4.391 4.320 -0.000 0.000 0.278 3 K C 0.331 176.927 176.600 -0.006 0.000 1.048 3 K CA 0.067 56.336 56.287 -0.030 0.000 1.088 3 K CB 0.265 32.741 32.500 -0.040 0.000 0.884 3 K HN 0.247 nan 8.250 nan 0.000 0.478 4 K N 2.442 122.847 120.400 0.008 0.000 2.489 4 K HA 0.020 4.340 4.320 -0.000 0.000 0.278 4 K C -0.884 175.768 176.600 0.086 0.000 1.000 4 K CA 0.073 56.390 56.287 0.050 0.000 1.012 4 K CB 0.558 33.108 32.500 0.084 0.000 0.903 4 K HN 0.264 nan 8.250 nan 0.000 0.485 5 V N 5.900 125.840 119.914 0.043 0.000 2.680 5 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 5 V C -0.375 175.700 176.094 -0.032 0.000 1.052 5 V CA -0.959 61.354 62.300 0.021 0.000 0.908 5 V CB 1.358 33.184 31.823 0.006 0.000 1.001 5 V HN 0.639 nan 8.190 nan 0.000 0.431 6 L N 2.024 123.190 121.223 -0.096 0.000 2.376 6 L HA 0.726 5.066 4.340 -0.000 0.000 0.258 6 L C -0.438 176.358 176.870 -0.124 0.000 1.013 6 L CA -0.559 54.202 54.840 -0.132 0.000 0.822 6 L CB 2.731 44.636 42.059 -0.256 0.000 1.388 6 L HN 0.522 nan 8.230 nan 0.000 0.413 7 T N 0.463 114.965 114.554 -0.086 0.000 2.797 7 T HA 0.729 5.079 4.350 -0.000 0.000 0.279 7 T C 0.044 174.703 174.700 -0.069 0.000 0.991 7 T CA -0.425 61.630 62.100 -0.074 0.000 0.979 7 T CB 1.934 70.775 68.868 -0.044 0.000 0.943 7 T HN 0.860 nan 8.240 nan 0.000 0.444 8 G N 0.883 109.634 108.800 -0.082 0.000 3.021 8 G HA2 0.694 4.654 3.960 -0.000 0.000 0.290 8 G HA3 0.694 4.654 3.960 -0.000 0.000 0.290 8 G C -1.607 173.249 174.900 -0.073 0.000 1.291 8 G CA -0.664 44.394 45.100 -0.069 0.000 0.834 8 G HN 0.704 nan 8.290 nan 0.000 0.564 9 V N 0.166 120.032 119.914 -0.080 0.000 2.577 9 V HA 0.443 4.563 4.120 -0.000 0.000 0.303 9 V C -0.050 175.981 176.094 -0.106 0.000 1.042 9 V CA -0.846 61.407 62.300 -0.079 0.000 0.872 9 V CB 1.486 33.268 31.823 -0.068 0.000 0.998 9 V HN 0.554 nan 8.190 nan 0.000 0.423 10 V N 5.597 125.462 119.914 -0.082 0.000 2.421 10 V HA 0.053 4.173 4.120 -0.000 0.000 0.271 10 V C 1.108 177.147 176.094 -0.091 0.000 1.031 10 V CA 0.697 62.950 62.300 -0.078 0.000 1.032 10 V CB 1.103 32.911 31.823 -0.025 0.000 1.009 10 V HN 0.902 nan 8.190 nan 0.000 0.477 11 V N 1.777 121.595 119.914 -0.160 0.000 3.528 11 V HA 0.441 4.561 4.120 -0.000 0.000 0.294 11 V C 0.561 176.590 176.094 -0.109 0.000 1.404 11 V CA 0.370 62.552 62.300 -0.196 0.000 1.065 11 V CB 0.660 32.154 31.823 -0.548 0.000 0.904 11 V HN 0.659 nan 8.190 nan 0.000 0.435 12 S N 0.176 115.834 115.700 -0.071 0.000 2.614 12 S HA 0.572 5.042 4.470 -0.000 0.000 0.275 12 S C -0.679 173.925 174.600 0.006 0.000 1.161 12 S CA -0.132 58.059 58.200 -0.015 0.000 0.969 12 S CB 2.007 65.199 63.200 -0.013 0.000 1.059 12 S HN 0.394 nan 8.310 nan 0.000 0.482 13 D N 2.812 123.225 120.400 0.021 0.000 2.527 13 D HA 0.267 4.907 4.640 -0.000 0.000 0.224 13 D C 0.707 177.026 176.300 0.031 0.000 1.217 13 D CA 0.090 54.108 54.000 0.029 0.000 0.819 13 D CB 0.416 41.233 40.800 0.030 0.000 1.061 13 D HN 0.598 nan 8.370 nan 0.000 0.515 14 K N -0.317 120.102 120.400 0.031 0.000 2.555 14 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 14 K C 0.925 177.545 176.600 0.033 0.000 1.032 14 K CA 0.520 56.826 56.287 0.031 0.000 1.004 14 K CB 0.294 32.813 32.500 0.032 0.000 0.804 14 K HN 0.200 nan 8.250 nan 0.000 0.496 15 M N 0.132 119.755 119.600 0.038 0.000 2.792 15 M HA 0.189 4.669 4.480 -0.000 0.000 0.294 15 M C -0.409 175.919 176.300 0.046 0.000 1.215 15 M CA -0.685 54.641 55.300 0.043 0.000 0.883 15 M CB 1.580 34.210 32.600 0.050 0.000 1.620 15 M HN -0.130 nan 8.290 nan 0.000 0.511 16 Q N 0.748 120.579 119.800 0.053 0.000 2.303 16 Q HA 0.268 4.608 4.340 -0.000 0.000 0.257 16 Q C -0.748 175.302 176.000 0.083 0.000 0.941 16 Q CA -0.275 55.562 55.803 0.056 0.000 0.931 16 Q CB 1.000 29.767 28.738 0.050 0.000 1.215 16 Q HN 0.467 nan 8.270 nan 0.000 0.437 17 K N 0.278 120.724 120.400 0.075 0.000 3.020 17 K HA -0.191 4.129 4.320 -0.000 0.000 0.266 17 K C -0.722 175.963 176.600 0.141 0.000 1.067 17 K CA 0.952 57.294 56.287 0.090 0.000 0.780 17 K CB -1.589 31.012 32.500 0.168 0.000 1.220 17 K HN 0.639 nan 8.250 nan 0.000 0.483 18 T N -0.571 114.051 114.554 0.114 0.000 2.883 18 T HA 0.644 4.994 4.350 -0.000 0.000 0.301 18 T C -0.685 174.065 174.700 0.082 0.000 1.158 18 T CA -0.542 61.633 62.100 0.125 0.000 1.007 18 T CB 2.701 71.644 68.868 0.126 0.000 1.186 18 T HN 0.154 nan 8.240 nan 0.000 0.499 19 V N -1.168 118.787 119.914 0.070 0.000 2.817 19 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 19 V C -0.386 175.714 176.094 0.011 0.000 1.151 19 V CA -0.948 61.374 62.300 0.036 0.000 0.929 19 V CB 1.498 33.338 31.823 0.029 0.000 1.030 19 V HN 0.872 nan 8.190 nan 0.000 0.427 20 T N 3.900 118.446 114.554 -0.014 0.000 2.761 20 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 20 T C -0.031 174.616 174.700 -0.089 0.000 0.934 20 T CA -0.076 61.996 62.100 -0.046 0.000 1.091 20 T CB 0.976 69.797 68.868 -0.078 0.000 0.896 20 T HN 0.710 nan 8.240 nan 0.000 0.515 21 V N 5.498 125.372 119.914 -0.067 0.000 2.357 21 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 21 V C -0.120 175.925 176.094 -0.082 0.000 1.018 21 V CA -1.018 61.230 62.300 -0.087 0.000 0.841 21 V CB 1.301 33.073 31.823 -0.084 0.000 0.991 21 V HN 0.637 nan 8.190 nan 0.000 0.437 22 L N 7.209 128.345 121.223 -0.144 0.000 2.281 22 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 22 L C -0.259 176.577 176.870 -0.056 0.000 1.074 22 L CA 0.366 55.124 54.840 -0.136 0.000 0.817 22 L CB 1.254 43.181 42.059 -0.220 0.000 1.168 22 L HN 0.436 nan 8.230 nan 0.000 0.434 23 V N 6.039 125.950 119.914 -0.004 0.000 2.357 23 V HA 0.407 4.527 4.120 -0.000 0.000 0.284 23 V C 0.138 176.254 176.094 0.037 0.000 1.018 23 V CA -0.723 61.598 62.300 0.035 0.000 0.841 23 V CB 1.454 33.354 31.823 0.129 0.000 0.991 23 V HN 0.768 nan 8.190 nan 0.000 0.437 24 E N 3.919 124.137 120.200 0.030 0.000 2.318 24 E HA 0.575 4.925 4.350 -0.000 0.000 0.265 24 E C -0.242 176.396 176.600 0.064 0.000 1.069 24 E CA -0.742 55.684 56.400 0.043 0.000 0.893 24 E CB 1.867 31.586 29.700 0.031 0.000 1.076 24 E HN 0.509 nan 8.360 nan 0.000 0.414 25 R N 2.307 122.862 120.500 0.092 0.000 2.631 25 R HA 0.133 4.473 4.340 -0.000 0.000 0.289 25 R C -0.858 175.554 176.300 0.187 0.000 1.303 25 R CA -0.260 55.922 56.100 0.137 0.000 0.989 25 R CB 0.799 31.198 30.300 0.165 0.000 1.208 25 R HN 0.519 nan 8.270 nan 0.000 0.461 26 Q N 2.819 122.701 119.800 0.135 0.000 2.382 26 Q HA 0.474 4.814 4.340 -0.000 0.000 0.229 26 Q C -0.769 175.379 176.000 0.246 0.000 1.006 26 Q CA -0.082 55.777 55.803 0.093 0.000 0.916 26 Q CB 1.025 29.789 28.738 0.043 0.000 1.235 26 Q HN 0.571 nan 8.270 nan 0.000 0.512 27 F N -2.503 117.461 119.950 0.024 0.000 2.838 27 F HA 0.295 4.822 4.527 -0.000 0.000 0.327 27 F C -3.212 172.608 175.800 0.034 0.000 1.132 27 F CA -1.985 56.028 58.000 0.021 0.000 0.931 27 F CB 0.464 39.469 39.000 0.009 0.000 1.279 27 F HN 0.285 nan 8.300 nan 0.000 0.456 28 P HA 0.080 nan 4.420 nan 0.000 0.276 28 P C -0.838 176.640 177.300 0.296 0.000 1.230 28 P CA 0.267 63.471 63.100 0.173 0.000 0.776 28 P CB 0.826 32.626 31.700 0.167 0.000 0.888 29 H N 6.795 125.902 119.070 0.061 0.000 2.848 29 H HA 0.058 4.614 4.556 -0.000 0.000 0.317 29 H C -1.165 174.217 175.328 0.091 0.000 1.046 29 H CA -1.454 54.658 56.048 0.107 0.000 1.470 29 H CB 0.758 30.536 29.762 0.027 0.000 1.483 29 H HN 0.300 nan 8.280 nan 0.000 0.548 30 P HA -0.215 nan 4.420 nan 0.000 0.217 30 P C 1.242 178.577 177.300 0.057 0.000 1.148 30 P CA 0.985 64.073 63.100 -0.019 0.000 0.834 30 P CB 0.539 32.150 31.700 -0.149 0.000 0.783 31 L N -2.719 118.606 121.223 0.169 0.000 2.577 31 L HA 0.229 4.569 4.340 -0.000 0.000 0.225 31 L C 2.147 179.027 176.870 0.016 0.000 1.053 31 L CA 0.798 55.609 54.840 -0.048 0.000 0.866 31 L CB -0.693 41.164 42.059 -0.337 0.000 1.132 31 L HN -0.187 nan 8.230 nan 0.000 0.486 32 Y N -0.951 119.424 120.300 0.125 0.000 2.457 32 Y HA 0.359 4.909 4.550 -0.000 0.000 0.263 32 Y C 1.949 177.845 175.900 -0.006 0.000 1.164 32 Y CA -0.001 58.044 58.100 -0.093 0.000 1.274 32 Y CB 0.349 38.575 38.460 -0.389 0.000 1.097 32 Y HN 0.277 nan 8.280 nan 0.000 0.523 33 G N 1.541 110.477 108.800 0.226 0.000 2.587 33 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.246 33 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.246 33 G C 0.602 175.577 174.900 0.123 0.000 1.058 33 G CA 0.796 45.994 45.100 0.163 0.000 0.658 33 G HN 0.424 nan 8.290 nan 0.000 0.538 34 K N 0.969 121.426 120.400 0.095 0.000 2.569 34 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 34 K C 0.477 177.088 176.600 0.018 0.000 0.984 34 K CA 0.107 56.418 56.287 0.039 0.000 1.064 34 K CB 0.322 32.828 32.500 0.010 0.000 0.866 34 K HN 0.188 nan 8.250 nan 0.000 0.492 35 V N 7.127 127.028 119.914 -0.022 0.000 2.470 35 V HA 0.123 4.243 4.120 -0.000 0.000 0.276 35 V C 0.463 176.455 176.094 -0.170 0.000 1.040 35 V CA -0.244 62.004 62.300 -0.087 0.000 1.008 35 V CB -0.033 31.761 31.823 -0.047 0.000 0.990 35 V HN 0.644 nan 8.190 nan 0.000 0.477 36 I N 2.409 122.749 120.570 -0.383 0.000 2.493 36 I HA 0.650 4.820 4.170 -0.000 0.000 0.298 36 I C -0.204 175.679 176.117 -0.389 0.000 0.998 36 I CA -0.898 60.181 61.300 -0.369 0.000 1.137 36 I CB 1.522 39.277 38.000 -0.409 0.000 1.310 36 I HN 0.500 nan 8.210 nan 0.000 0.445 37 K N 4.444 124.735 120.400 -0.181 0.000 2.090 37 K HA 0.632 4.952 4.320 -0.000 0.000 0.250 37 K C -0.678 175.889 176.600 -0.054 0.000 1.004 37 K CA -0.582 55.652 56.287 -0.088 0.000 0.919 37 K CB 1.357 33.837 32.500 -0.033 0.000 1.045 37 K HN 0.839 nan 8.250 nan 0.000 0.471 38 R N -0.043 120.476 120.500 0.033 0.000 2.741 38 R HA 0.284 4.624 4.340 -0.000 0.000 0.276 38 R C -1.788 174.566 176.300 0.089 0.000 1.028 38 R CA -0.360 55.791 56.100 0.084 0.000 0.865 38 R CB 1.425 31.838 30.300 0.189 0.000 1.268 38 R HN 0.892 nan 8.270 nan 0.000 0.475 39 S N 0.567 116.311 115.700 0.074 0.000 2.727 39 S HA 0.708 5.178 4.470 -0.000 0.000 0.278 39 S C -1.604 172.994 174.600 -0.003 0.000 1.186 39 S CA -1.050 57.176 58.200 0.044 0.000 0.836 39 S CB 2.002 65.225 63.200 0.037 0.000 1.186 39 S HN 0.638 nan 8.310 nan 0.000 0.499 40 K N -0.039 120.323 120.400 -0.063 0.000 2.572 40 K HA 0.379 4.699 4.320 -0.000 0.000 0.263 40 K C -2.061 174.344 176.600 -0.324 0.000 0.932 40 K CA -0.503 55.656 56.287 -0.214 0.000 0.838 40 K CB 1.742 34.050 32.500 -0.320 0.000 1.366 40 K HN 0.665 nan 8.250 nan 0.000 0.425 41 K N 2.641 122.833 120.400 -0.348 0.000 2.156 41 K HA 0.336 4.656 4.320 -0.000 0.000 0.271 41 K C -1.276 175.058 176.600 -0.443 0.000 0.995 41 K CA -0.543 55.570 56.287 -0.291 0.000 0.890 41 K CB 0.969 33.376 32.500 -0.155 0.000 1.073 41 K HN 0.388 nan 8.250 nan 0.000 0.454 42 Y N 1.739 121.967 120.300 -0.120 0.000 2.425 42 Y HA 0.297 4.847 4.550 -0.000 0.000 0.344 42 Y C -0.189 175.672 175.900 -0.066 0.000 0.969 42 Y CA -1.019 57.010 58.100 -0.119 0.000 1.052 42 Y CB 1.517 39.801 38.460 -0.294 0.000 1.215 42 Y HN 0.225 nan 8.280 nan 0.000 0.451 43 L N 4.107 125.433 121.223 0.172 0.000 2.282 43 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 43 L C 0.089 177.056 176.870 0.161 0.000 1.075 43 L CA -0.527 54.388 54.840 0.124 0.000 0.839 43 L CB 0.306 42.431 42.059 0.111 0.000 1.219 43 L HN 0.693 nan 8.230 nan 0.000 0.434 44 A N 2.316 125.205 122.820 0.114 0.000 2.310 44 A HA 0.348 4.668 4.320 -0.000 0.000 0.299 44 A C -0.604 177.075 177.584 0.158 0.000 1.147 44 A CA -0.497 51.615 52.037 0.126 0.000 0.818 44 A CB 0.436 19.445 19.000 0.016 0.000 1.096 44 A HN 0.713 nan 8.150 nan 0.000 0.495 45 H N 1.219 120.335 119.070 0.076 0.000 2.864 45 H HA 0.381 4.937 4.556 -0.000 0.000 0.281 45 H C -1.088 174.294 175.328 0.089 0.000 1.093 45 H CA -0.190 55.901 56.048 0.072 0.000 1.453 45 H CB 0.629 30.428 29.762 0.062 0.000 1.462 45 H HN 0.510 nan 8.280 nan 0.000 0.480 46 D N 6.710 126.998 120.400 -0.187 0.000 2.479 46 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 46 D C -1.937 174.192 176.300 -0.286 0.000 1.119 46 D CA -2.584 51.338 54.000 -0.130 0.000 0.922 46 D CB 1.204 42.077 40.800 0.122 0.000 1.014 46 D HN 0.363 nan 8.370 nan 0.000 0.510 47 P HA -0.128 nan 4.420 nan 0.000 0.216 47 P C 0.122 177.364 177.300 -0.098 0.000 1.150 47 P CA 1.221 64.150 63.100 -0.285 0.000 0.843 47 P CB 0.277 31.861 31.700 -0.195 0.000 0.787 48 E N -0.829 119.313 120.200 -0.096 0.000 2.496 48 E HA 0.039 4.389 4.350 -0.000 0.000 0.200 48 E C -0.145 176.403 176.600 -0.087 0.000 1.016 48 E CA -0.231 56.122 56.400 -0.079 0.000 0.962 48 E CB -0.264 29.380 29.700 -0.094 0.000 1.071 48 E HN 0.096 nan 8.360 nan 0.000 0.457 49 E N 0.930 121.095 120.200 -0.058 0.000 2.282 49 E HA -0.301 4.049 4.350 -0.000 0.000 0.228 49 E C 0.996 177.537 176.600 -0.098 0.000 1.314 49 E CA 0.808 57.186 56.400 -0.037 0.000 0.716 49 E CB -0.786 28.903 29.700 -0.018 0.000 1.167 49 E HN 0.417 nan 8.360 nan 0.000 0.372 50 K N -0.579 119.688 120.400 -0.222 0.000 2.217 50 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 50 K C 0.322 176.605 176.600 -0.528 0.000 1.051 50 K CA 0.799 56.827 56.287 -0.431 0.000 0.952 50 K CB 0.204 32.306 32.500 -0.663 0.000 0.736 50 K HN 0.092 nan 8.250 nan 0.000 0.453 51 Y N 1.064 121.347 120.300 -0.030 0.000 2.352 51 Y HA 0.325 4.875 4.550 -0.000 0.000 0.326 51 Y C -0.033 175.855 175.900 -0.020 0.000 1.166 51 Y CA -0.751 57.334 58.100 -0.025 0.000 1.182 51 Y CB 1.457 39.900 38.460 -0.027 0.000 1.216 51 Y HN -0.221 nan 8.280 nan 0.000 0.474 52 K N 1.480 121.956 120.400 0.127 0.000 2.378 52 K HA 0.439 4.759 4.320 -0.000 0.000 0.244 52 K C -1.214 175.420 176.600 0.057 0.000 1.039 52 K CA -1.231 55.095 56.287 0.065 0.000 0.863 52 K CB 1.535 34.053 32.500 0.030 0.000 1.326 52 K HN 0.312 nan 8.250 nan 0.000 0.460 53 L N 1.404 122.647 121.223 0.033 0.000 2.516 53 L HA -0.071 4.269 4.340 -0.000 0.000 0.288 53 L C 1.483 178.365 176.870 0.019 0.000 1.246 53 L CA 2.329 57.180 54.840 0.019 0.000 0.844 53 L CB -0.179 41.891 42.059 0.018 0.000 1.106 53 L HN 1.073 nan 8.230 nan 0.000 0.509 54 G N 2.286 111.090 108.800 0.007 0.000 2.267 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 54 G C 0.296 175.203 174.900 0.011 0.000 0.998 54 G CA 0.260 45.365 45.100 0.008 0.000 0.620 54 G HN 0.615 nan 8.290 nan 0.000 0.529 55 D N 0.587 121.002 120.400 0.025 0.000 2.382 55 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 55 D C 0.476 176.778 176.300 0.003 0.000 1.120 55 D CA 0.041 54.064 54.000 0.039 0.000 0.890 55 D CB 1.877 42.740 40.800 0.106 0.000 1.201 55 D HN 0.160 nan 8.370 nan 0.000 0.433 56 V N 2.544 122.457 119.914 -0.000 0.000 2.394 56 V HA 0.395 4.515 4.120 -0.000 0.000 0.282 56 V C 0.401 176.466 176.094 -0.049 0.000 1.031 56 V CA -0.546 61.738 62.300 -0.028 0.000 0.881 56 V CB 1.455 33.269 31.823 -0.016 0.000 0.982 56 V HN 0.420 nan 8.190 nan 0.000 0.451 57 V N 1.788 121.642 119.914 -0.101 0.000 3.078 57 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 57 V C -0.532 175.479 176.094 -0.138 0.000 1.138 57 V CA -0.943 61.267 62.300 -0.151 0.000 1.007 57 V CB 2.187 33.807 31.823 -0.337 0.000 1.045 57 V HN 0.778 nan 8.190 nan 0.000 0.432 58 E N 2.150 122.278 120.200 -0.120 0.000 2.301 58 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 58 E C -1.210 175.316 176.600 -0.124 0.000 1.030 58 E CA -0.655 55.688 56.400 -0.095 0.000 0.852 58 E CB 1.944 31.613 29.700 -0.052 0.000 1.060 58 E HN 0.480 nan 8.360 nan 0.000 0.401 59 I N 2.815 123.312 120.570 -0.122 0.000 2.603 59 I HA 0.378 4.548 4.170 -0.000 0.000 0.300 59 I C -0.511 175.622 176.117 0.026 0.000 1.017 59 I CA -1.062 60.172 61.300 -0.110 0.000 1.098 59 I CB 1.772 39.583 38.000 -0.315 0.000 1.279 59 I HN 0.440 nan 8.210 nan 0.000 0.437 60 I N 4.444 125.121 120.570 0.178 0.000 2.545 60 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 60 I C 0.067 176.298 176.117 0.190 0.000 1.040 60 I CA -0.674 60.733 61.300 0.179 0.000 1.068 60 I CB 1.801 39.837 38.000 0.060 0.000 1.251 60 I HN 0.644 nan 8.210 nan 0.000 0.424 61 E N 4.815 125.008 120.200 -0.011 0.000 2.480 61 E HA 0.158 4.508 4.350 -0.000 0.000 0.258 61 E C -0.911 175.462 176.600 -0.378 0.000 0.984 61 E CA 0.374 56.443 56.400 -0.552 0.000 0.930 61 E CB 0.640 30.157 29.700 -0.305 0.000 0.936 61 E HN 0.602 nan 8.360 nan 0.000 0.466 62 S N 3.683 119.098 115.700 -0.476 0.000 2.900 62 S HA 0.438 4.908 4.470 -0.000 0.000 0.320 62 S C -0.571 173.910 174.600 -0.199 0.000 1.130 62 S CA -0.955 57.108 58.200 -0.228 0.000 0.863 62 S CB 1.168 64.295 63.200 -0.121 0.000 1.295 62 S HN 0.611 nan 8.310 nan 0.000 0.596 63 R N 1.301 121.730 120.500 -0.118 0.000 2.459 63 R HA 0.351 4.691 4.340 -0.000 0.000 0.281 63 R C -2.864 173.381 176.300 -0.092 0.000 1.050 63 R CA -1.641 54.402 56.100 -0.095 0.000 1.055 63 R CB 0.020 30.281 30.300 -0.064 0.000 1.045 63 R HN 0.242 nan 8.270 nan 0.000 0.495 64 P HA -0.048 nan 4.420 nan 0.000 0.261 64 P C -0.169 177.087 177.300 -0.072 0.000 1.173 64 P CA 0.585 63.645 63.100 -0.066 0.000 0.760 64 P CB 0.361 32.031 31.700 -0.049 0.000 0.783 65 I N 0.573 121.095 120.570 -0.080 0.000 4.323 65 I HA 0.098 4.268 4.170 -0.000 0.000 0.328 65 I C 0.702 176.758 176.117 -0.101 0.000 1.310 65 I CA 0.307 61.527 61.300 -0.133 0.000 1.186 65 I CB 0.358 38.228 38.000 -0.216 0.000 1.130 65 I HN 0.436 nan 8.210 nan 0.000 0.411 66 S N 0.373 116.042 115.700 -0.051 0.000 2.656 66 S HA 0.198 4.668 4.470 -0.000 0.000 0.265 66 S C -1.033 173.566 174.600 -0.002 0.000 1.110 66 S CA -1.039 57.146 58.200 -0.025 0.000 0.821 66 S CB 1.413 64.604 63.200 -0.015 0.000 1.099 66 S HN 0.103 nan 8.310 nan 0.000 0.471 67 K N 0.520 120.924 120.400 0.006 0.000 2.383 67 K HA 0.428 4.747 4.320 -0.000 0.000 0.286 67 K C 0.667 177.286 176.600 0.032 0.000 1.051 67 K CA 0.220 56.517 56.287 0.016 0.000 0.974 67 K CB 0.299 32.807 32.500 0.014 0.000 0.968 67 K HN 0.870 nan 8.250 nan 0.000 0.475 68 R N 2.389 122.918 120.500 0.049 0.000 2.371 68 R HA -0.136 4.204 4.340 -0.000 0.000 0.250 68 R C -0.991 175.378 176.300 0.115 0.000 0.674 68 R CA 1.880 58.025 56.100 0.076 0.000 1.663 68 R CB -1.249 29.088 30.300 0.061 0.000 1.263 68 R HN 0.758 nan 8.270 nan 0.000 0.512 69 K N 1.078 121.532 120.400 0.090 0.000 2.310 69 K HA 0.308 4.628 4.320 -0.000 0.000 0.290 69 K C 0.136 176.786 176.600 0.084 0.000 1.077 69 K CA -0.066 56.289 56.287 0.114 0.000 0.922 69 K CB 0.850 33.392 32.500 0.070 0.000 1.057 69 K HN 0.049 nan 8.250 nan 0.000 0.479 70 R N 1.971 122.556 120.500 0.142 0.000 2.566 70 R HA 0.279 4.619 4.340 -0.000 0.000 0.388 70 R C -1.156 174.965 176.300 -0.298 0.000 0.989 70 R CA -0.085 55.975 56.100 -0.067 0.000 1.164 70 R CB 0.475 30.707 30.300 -0.114 0.000 1.459 70 R HN 0.403 nan 8.270 nan 0.000 0.553 71 F N -0.656 119.295 119.950 0.000 0.000 2.599 71 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 71 F C 0.097 175.909 175.800 0.020 0.000 1.076 71 F CA -0.953 57.028 58.000 -0.032 0.000 0.937 71 F CB 1.855 40.788 39.000 -0.110 0.000 1.282 71 F HN -0.368 nan 8.300 nan 0.000 0.460 72 R N 0.565 121.188 120.500 0.204 0.000 2.807 72 R HA 0.698 5.038 4.340 -0.000 0.000 0.276 72 R C -1.625 174.713 176.300 0.062 0.000 0.979 72 R CA -1.262 54.926 56.100 0.148 0.000 0.928 72 R CB 2.238 32.621 30.300 0.137 0.000 1.191 72 R HN 0.333 nan 8.270 nan 0.000 0.471 73 V N 3.900 123.803 119.914 -0.017 0.000 2.397 73 V HA -0.010 4.110 4.120 -0.000 0.000 0.262 73 V C 1.774 177.826 176.094 -0.069 0.000 1.047 73 V CA 0.160 62.357 62.300 -0.171 0.000 1.003 73 V CB 0.406 31.901 31.823 -0.546 0.000 1.037 73 V HN 0.758 nan 8.190 nan 0.000 0.480 74 L N 5.119 126.310 121.223 -0.054 0.000 1.994 74 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 74 L C 1.256 178.142 176.870 0.026 0.000 1.071 74 L CA 1.740 56.579 54.840 -0.001 0.000 0.745 74 L CB 0.097 42.152 42.059 -0.007 0.000 0.892 74 L HN 0.894 nan 8.230 nan 0.000 0.431 75 R N -2.012 118.483 120.500 -0.009 0.000 2.765 75 R HA 0.277 4.617 4.340 -0.000 0.000 0.277 75 R C -1.431 174.897 176.300 0.047 0.000 1.028 75 R CA -0.897 55.246 56.100 0.073 0.000 0.860 75 R CB 0.864 31.199 30.300 0.058 0.000 1.270 75 R HN 0.020 nan 8.270 nan 0.000 0.484 76 L N 1.458 122.785 121.223 0.174 0.000 2.453 76 L HA 0.342 4.682 4.340 -0.000 0.000 0.261 76 L C -0.216 176.689 176.870 0.058 0.000 1.179 76 L CA -0.256 54.672 54.840 0.147 0.000 0.813 76 L CB 1.475 43.659 42.059 0.208 0.000 1.110 76 L HN 0.664 nan 8.230 nan 0.000 0.466 77 V N 1.295 121.228 119.914 0.033 0.000 3.159 77 V HA 0.203 4.323 4.120 -0.000 0.000 0.234 77 V C -0.508 175.596 176.094 0.018 0.000 1.313 77 V CA 0.561 62.870 62.300 0.015 0.000 1.271 77 V CB 0.457 32.278 31.823 -0.003 0.000 1.053 77 V HN 0.916 nan 8.190 nan 0.000 0.476 78 E N -0.506 119.707 120.200 0.021 0.000 2.481 78 E HA 0.456 4.806 4.350 -0.000 0.000 0.301 78 E C -0.776 175.838 176.600 0.024 0.000 0.948 78 E CA -0.196 56.216 56.400 0.019 0.000 0.804 78 E CB 1.577 31.284 29.700 0.011 0.000 1.265 78 E HN -0.001 nan 8.360 nan 0.000 0.406 79 S N 2.310 118.026 115.700 0.026 0.000 2.652 79 S HA 0.614 5.084 4.470 -0.000 0.000 0.267 79 S C 0.682 175.294 174.600 0.020 0.000 1.201 79 S CA 0.301 58.519 58.200 0.029 0.000 0.996 79 S CB 0.274 63.490 63.200 0.026 0.000 1.054 79 S HN 1.361 nan 8.310 nan 0.000 0.561 80 G N 1.440 110.252 108.800 0.020 0.000 2.696 80 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.342 80 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.342 80 G C -0.035 174.872 174.900 0.012 0.000 0.100 80 G CA 1.092 46.201 45.100 0.015 0.000 1.213 80 G HN 1.023 nan 8.290 nan 0.000 0.552 81 R N 1.831 122.338 120.500 0.011 0.000 2.891 81 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 81 R C 0.996 177.302 176.300 0.010 0.000 1.510 81 R CA -0.806 55.300 56.100 0.009 0.000 1.294 81 R CB -0.449 29.855 30.300 0.007 0.000 1.556 81 R HN 0.239 nan 8.270 nan 0.000 0.694 82 M N 1.155 120.762 119.600 0.012 0.000 2.279 82 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 82 M C 1.276 177.587 176.300 0.019 0.000 1.062 82 M CA 1.677 56.987 55.300 0.016 0.000 1.099 82 M CB -0.872 31.738 32.600 0.016 0.000 1.394 82 M HN 0.589 nan 8.290 nan 0.000 0.426 83 D N 0.683 121.091 120.400 0.015 0.000 2.191 83 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 83 D C 2.071 178.384 176.300 0.021 0.000 1.003 83 D CA 1.433 55.443 54.000 0.015 0.000 0.867 83 D CB -0.885 39.922 40.800 0.011 0.000 0.926 83 D HN 0.381 nan 8.370 nan 0.000 0.450 84 L N 0.427 121.662 121.223 0.020 0.000 1.988 84 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 84 L C 3.007 179.907 176.870 0.050 0.000 1.071 84 L CA 0.822 55.677 54.840 0.026 0.000 0.744 84 L CB -0.479 41.586 42.059 0.009 0.000 0.893 84 L HN -0.048 nan 8.230 nan 0.000 0.433 85 V N -0.330 119.610 119.914 0.043 0.000 2.324 85 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 85 V C 2.556 178.723 176.094 0.120 0.000 1.060 85 V CA 1.674 64.021 62.300 0.080 0.000 1.042 85 V CB -0.602 31.251 31.823 0.050 0.000 0.650 85 V HN 0.434 nan 8.190 nan 0.000 0.450 86 E N 0.573 120.812 120.200 0.064 0.000 2.026 86 E HA -0.268 4.082 4.350 -0.000 0.000 0.206 86 E C 2.240 178.861 176.600 0.035 0.000 1.028 86 E CA 1.731 58.156 56.400 0.040 0.000 0.845 86 E CB -0.476 29.236 29.700 0.021 0.000 0.772 86 E HN 0.587 nan 8.360 nan 0.000 0.462 87 K N -0.229 120.192 120.400 0.036 0.000 2.052 87 K HA -0.253 4.067 4.320 -0.000 0.000 0.215 87 K C 2.296 178.906 176.600 0.018 0.000 1.053 87 K CA 1.996 58.296 56.287 0.022 0.000 0.934 87 K CB -0.617 31.903 32.500 0.033 0.000 0.717 87 K HN 0.185 nan 8.250 nan 0.000 0.450 88 Y N 1.752 122.022 120.300 -0.050 0.000 2.081 88 Y HA -0.248 4.302 4.550 -0.000 0.000 0.280 88 Y C 1.921 177.763 175.900 -0.097 0.000 1.163 88 Y CA 1.542 59.600 58.100 -0.070 0.000 1.135 88 Y CB -0.448 37.979 38.460 -0.055 0.000 0.970 88 Y HN -0.018 nan 8.280 nan 0.000 0.498 89 L N -0.186 120.960 121.223 -0.128 0.000 2.079 89 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 89 L C 2.484 179.191 176.870 -0.272 0.000 1.081 89 L CA 1.641 56.340 54.840 -0.236 0.000 0.752 89 L CB -0.553 41.494 42.059 -0.021 0.000 0.896 89 L HN 0.340 nan 8.230 nan 0.000 0.433 90 I N -0.971 119.489 120.570 -0.184 0.000 2.286 90 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 90 I C 2.797 178.776 176.117 -0.231 0.000 1.104 90 I CA 0.851 62.056 61.300 -0.158 0.000 1.397 90 I CB -0.431 37.516 38.000 -0.088 0.000 1.072 90 I HN 0.255 nan 8.210 nan 0.000 0.417 91 R N 1.473 121.799 120.500 -0.290 0.000 2.139 91 R HA -0.234 4.106 4.340 -0.000 0.000 0.243 91 R C 2.403 178.261 176.300 -0.737 0.000 1.145 91 R CA 1.707 57.586 56.100 -0.370 0.000 0.976 91 R CB -0.285 29.819 30.300 -0.326 0.000 0.866 91 R HN 0.320 nan 8.270 nan 0.000 0.449 92 R N 0.230 120.283 120.500 -0.745 0.000 2.092 92 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 92 R C 2.142 178.191 176.300 -0.417 0.000 1.119 92 R CA 1.434 57.069 56.100 -0.774 0.000 0.970 92 R CB -0.043 29.884 30.300 -0.622 0.000 0.864 92 R HN 0.344 nan 8.270 nan 0.000 0.440 93 Q N -0.066 119.577 119.800 -0.262 0.000 2.119 93 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 93 Q C 1.612 177.593 176.000 -0.031 0.000 0.972 93 Q CA 1.206 56.942 55.803 -0.111 0.000 0.847 93 Q CB 0.013 28.699 28.738 -0.086 0.000 0.903 93 Q HN 0.440 nan 8.270 nan 0.000 0.433 94 N N 0.022 118.708 118.700 -0.024 0.000 2.205 94 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 94 N C 1.523 177.150 175.510 0.195 0.000 1.015 94 N CA 1.097 54.192 53.050 0.074 0.000 0.862 94 N CB -0.334 38.204 38.487 0.085 0.000 0.986 94 N HN 0.280 nan 8.380 nan 0.000 0.429 95 Y N 1.416 121.687 120.300 -0.047 0.000 2.036 95 Y HA -0.115 4.435 4.550 -0.000 0.000 0.273 95 Y C 1.732 177.614 175.900 -0.031 0.000 1.135 95 Y CA 0.615 58.691 58.100 -0.039 0.000 1.106 95 Y CB -1.217 37.213 38.460 -0.049 0.000 0.976 95 Y HN 0.102 nan 8.280 nan 0.000 0.483 96 Q N 1.590 121.489 119.800 0.164 0.000 2.430 96 Q HA -0.006 4.334 4.340 -0.000 0.000 0.263 96 Q C 0.158 176.187 176.000 0.049 0.000 1.319 96 Q CA 1.142 56.990 55.803 0.074 0.000 0.926 96 Q CB -0.123 28.640 28.738 0.042 0.000 1.522 96 Q HN 0.780 nan 8.270 nan 0.000 0.506 97 S N 1.369 117.092 115.700 0.038 0.000 7.246 97 S HA -0.176 4.294 4.470 -0.000 0.000 0.045 97 S C 0.196 174.803 174.600 0.012 0.000 1.473 97 S CA 0.131 58.344 58.200 0.022 0.000 1.050 97 S CB -1.324 61.891 63.200 0.025 0.000 1.094 97 S HN 0.416 nan 8.310 nan 0.000 0.535 98 L N 3.686 124.917 121.223 0.012 0.000 2.752 98 L HA 0.697 5.037 4.340 -0.000 0.000 0.251 98 L C 0.897 177.751 176.870 -0.027 0.000 1.436 98 L CA 0.781 55.616 54.840 -0.009 0.000 1.181 98 L CB -1.331 40.719 42.059 -0.015 0.000 1.414 98 L HN 0.699 nan 8.230 nan 0.000 0.448 99 S N -0.885 114.804 115.700 -0.018 0.000 3.325 99 S HA 0.313 4.783 4.470 -0.000 0.000 0.254 99 S C 1.359 175.949 174.600 -0.016 0.000 1.084 99 S CA -0.121 58.066 58.200 -0.022 0.000 0.786 99 S CB 0.308 63.497 63.200 -0.018 0.000 0.849 99 S HN 0.464 nan 8.310 nan 0.000 0.483 100 K N -0.247 120.147 120.400 -0.010 0.000 2.703 100 K HA 0.396 4.716 4.320 -0.000 0.000 0.196 100 K C 2.117 178.714 176.600 -0.005 0.000 1.457 100 K CA -0.387 55.896 56.287 -0.008 0.000 1.115 100 K CB 0.277 32.773 32.500 -0.006 0.000 1.661 100 K HN -0.050 nan 8.250 nan 0.000 0.552 101 R N 0.777 121.275 120.500 -0.003 0.000 2.052 101 R HA 0.139 4.479 4.340 -0.000 0.000 0.226 101 R C 0.806 177.105 176.300 -0.001 0.000 1.145 101 R CA 1.402 57.501 56.100 -0.002 0.000 0.952 101 R CB -0.032 30.269 30.300 0.000 0.000 0.847 101 R HN 0.347 nan 8.270 nan 0.000 0.431 102 G N -1.262 107.537 108.800 -0.000 0.000 2.318 102 G HA2 0.225 4.185 3.960 -0.000 0.000 0.302 102 G HA3 0.225 4.185 3.960 -0.000 0.000 0.302 102 G C -0.119 174.785 174.900 0.006 0.000 1.633 102 G CA -0.615 44.486 45.100 0.001 0.000 0.965 102 G HN 0.411 nan 8.290 nan 0.000 0.698 103 G N 0.146 108.951 108.800 0.009 0.000 2.597 103 G HA2 0.391 4.351 3.960 -0.000 0.000 0.283 103 G HA3 0.391 4.351 3.960 -0.000 0.000 0.283 103 G C 0.822 175.731 174.900 0.016 0.000 1.319 103 G CA 0.886 45.997 45.100 0.019 0.000 1.054 103 G HN 0.676 nan 8.290 nan 0.000 0.583 104 K N -0.982 119.430 120.400 0.019 0.000 3.623 104 K HA 0.655 4.975 4.320 -0.000 0.000 0.187 104 K C 0.615 177.219 176.600 0.007 0.000 1.136 104 K CA 0.772 57.065 56.287 0.010 0.000 1.555 104 K CB 0.285 32.789 32.500 0.006 0.000 2.144 104 K HN 1.227 nan 8.250 nan 0.000 0.483 105 A N 0.000 122.822 122.820 0.004 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.038 52.037 0.002 0.000 0.836 105 A CB 0.000 19.001 19.000 0.001 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486