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 2w4l_1_F DATA FIRST_RESID 8 DATA SEQUENCE KRDDYLEWPE YFMAVAFLSA QRSKDPNSQV GACIVNSENK IVGIGYNGMP DATA SEQUENCE NGCSDDVLPW RRTAENKLDT KYPYVCHAEL NAIMNXXXXD VKGCSMYVAL DATA SEQUENCE FPCNECAKLI IQAGIKEVIF MSDKYHDSDE ATAARLLFNM AGVTFRKFIP DATA SEQUENCE KCSKIVIDFD SIN 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.642 176.600 0.070 0.000 0.988 8 K CA 0.000 56.307 56.287 0.033 0.000 0.838 8 K CB 0.000 32.516 32.500 0.026 0.000 1.064 9 R N 0.066 120.626 120.500 0.100 0.000 2.643 9 R HA 0.221 4.561 4.340 -0.000 0.000 0.270 9 R C 0.309 176.737 176.300 0.213 0.000 1.061 9 R CA 1.165 57.352 56.100 0.145 0.000 1.107 9 R CB 0.213 30.621 30.300 0.180 0.000 0.999 9 R HN 0.857 nan 8.270 nan 0.000 0.460 10 D N 1.744 122.200 120.400 0.092 0.000 2.696 10 D HA 0.037 4.677 4.640 -0.000 0.000 0.269 10 D C -0.077 176.157 176.300 -0.110 0.000 1.319 10 D CA -0.291 53.707 54.000 -0.002 0.000 0.826 10 D CB 0.189 40.985 40.800 -0.006 0.000 1.086 10 D HN 0.687 nan 8.370 nan 0.000 0.481 11 D N -1.424 118.921 120.400 -0.092 0.000 2.594 11 D HA 0.065 4.705 4.640 -0.000 0.000 0.256 11 D C 0.405 176.634 176.300 -0.117 0.000 1.393 11 D CA -0.328 53.596 54.000 -0.128 0.000 0.797 11 D CB -1.441 39.328 40.800 -0.052 0.000 1.110 11 D HN 0.603 nan 8.370 nan 0.000 0.495 12 Y N 0.158 120.444 120.300 -0.024 0.000 2.330 12 Y HA 0.451 5.001 4.550 -0.000 0.000 0.341 12 Y C 0.255 176.135 175.900 -0.033 0.000 1.278 12 Y CA -1.536 56.546 58.100 -0.029 0.000 1.453 12 Y CB 0.360 38.801 38.460 -0.032 0.000 1.342 12 Y HN -0.178 nan 8.280 nan 0.000 0.590 13 L N 3.188 124.516 121.223 0.174 0.000 2.369 13 L HA 0.205 4.545 4.340 -0.000 0.000 0.279 13 L C -0.200 176.766 176.870 0.161 0.000 1.108 13 L CA 0.140 55.034 54.840 0.091 0.000 0.852 13 L CB -0.138 41.966 42.059 0.076 0.000 1.169 13 L HN 0.758 nan 8.230 nan 0.000 0.452 14 E N 4.981 125.218 120.200 0.061 0.000 2.345 14 E HA -0.003 4.347 4.350 -0.000 0.000 0.259 14 E C 0.483 177.081 176.600 -0.002 0.000 1.117 14 E CA -0.115 56.326 56.400 0.068 0.000 0.913 14 E CB 0.565 30.217 29.700 -0.080 0.000 1.057 14 E HN 0.785 nan 8.360 nan 0.000 0.432 15 W N 1.022 122.296 121.300 -0.045 0.000 2.363 15 W HA -0.040 4.619 4.660 -0.000 0.000 0.296 15 W C -1.345 175.017 176.519 -0.262 0.000 1.212 15 W CA 0.714 57.902 57.345 -0.262 0.000 1.260 15 W CB -1.989 27.342 29.460 -0.215 0.000 1.131 15 W HN 0.427 nan 8.180 nan 0.000 0.530 16 P HA -0.153 nan 4.420 nan 0.000 0.215 16 P C 1.239 178.472 177.300 -0.111 0.000 1.157 16 P CA 2.423 65.445 63.100 -0.131 0.000 0.863 16 P CB -0.077 31.547 31.700 -0.127 0.000 0.787 17 E N -1.577 118.632 120.200 0.016 0.000 2.072 17 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 17 E C 1.993 178.543 176.600 -0.083 0.000 0.985 17 E CA 0.945 57.382 56.400 0.062 0.000 0.801 17 E CB -1.268 28.490 29.700 0.097 0.000 0.750 17 E HN 0.292 nan 8.360 nan 0.000 0.452 18 Y N 0.264 120.432 120.300 -0.220 0.000 2.097 18 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 18 Y C 1.677 177.425 175.900 -0.253 0.000 1.152 18 Y CA 1.563 59.509 58.100 -0.255 0.000 1.136 18 Y CB -0.408 37.842 38.460 -0.351 0.000 0.975 18 Y HN -0.005 nan 8.280 nan 0.000 0.498 19 F N -0.699 118.988 119.950 -0.438 0.000 2.186 19 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 19 F C 2.428 177.867 175.800 -0.602 0.000 1.090 19 F CA 1.615 59.190 58.000 -0.709 0.000 1.307 19 F CB -1.131 37.212 39.000 -1.094 0.000 1.019 19 F HN 0.193 nan 8.300 nan 0.000 0.489 20 M N 0.273 119.635 119.600 -0.397 0.000 2.254 20 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 20 M C 2.156 178.396 176.300 -0.100 0.000 1.066 20 M CA 1.459 56.609 55.300 -0.249 0.000 1.123 20 M CB -0.691 31.518 32.600 -0.651 0.000 1.388 20 M HN 0.045 nan 8.290 nan 0.000 0.425 21 A N -1.020 121.694 122.820 -0.177 0.000 1.930 21 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 21 A C 2.141 179.694 177.584 -0.052 0.000 1.175 21 A CA 1.801 53.783 52.037 -0.091 0.000 0.627 21 A CB -1.162 17.785 19.000 -0.089 0.000 0.815 21 A HN 0.337 nan 8.150 nan 0.000 0.443 22 V N -0.047 119.750 119.914 -0.194 0.000 2.332 22 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 22 V C 3.055 179.148 176.094 -0.000 0.000 1.055 22 V CA 2.023 64.236 62.300 -0.144 0.000 1.038 22 V CB -1.251 30.415 31.823 -0.262 0.000 0.651 22 V HN 0.622 nan 8.190 nan 0.000 0.450 23 A N -0.746 122.106 122.820 0.053 0.000 1.877 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 23 A C 2.088 179.743 177.584 0.118 0.000 1.186 23 A CA 1.849 53.953 52.037 0.112 0.000 0.620 23 A CB -0.740 18.361 19.000 0.168 0.000 0.822 23 A HN 0.490 nan 8.150 nan 0.000 0.443 24 F N -1.007 118.935 119.950 -0.013 0.000 2.234 24 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 24 F C 2.074 177.864 175.800 -0.016 0.000 1.087 24 F CA 1.001 59.000 58.000 -0.001 0.000 1.340 24 F CB -0.107 38.894 39.000 0.001 0.000 1.031 24 F HN 0.267 nan 8.300 nan 0.000 0.500 25 L N -0.531 120.773 121.223 0.136 0.000 2.017 25 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 25 L C 2.578 179.444 176.870 -0.006 0.000 1.073 25 L CA 1.894 56.764 54.840 0.051 0.000 0.745 25 L CB -1.142 40.938 42.059 0.036 0.000 0.894 25 L HN 0.088 nan 8.230 nan 0.000 0.432 26 S N -0.749 114.952 115.700 0.003 0.000 2.370 26 S HA -0.198 4.271 4.470 -0.000 0.000 0.226 26 S C 2.173 176.708 174.600 -0.108 0.000 1.033 26 S CA 1.247 59.432 58.200 -0.025 0.000 1.011 26 S CB -0.510 62.740 63.200 0.083 0.000 0.852 26 S HN 0.638 nan 8.310 nan 0.000 0.457 27 A N 0.869 123.655 122.820 -0.057 0.000 1.978 27 A HA -0.154 4.165 4.320 -0.000 0.000 0.220 27 A C 2.073 179.573 177.584 -0.140 0.000 1.170 27 A CA 1.639 53.628 52.037 -0.081 0.000 0.636 27 A CB -0.723 18.177 19.000 -0.167 0.000 0.810 27 A HN 0.749 nan 8.150 nan 0.000 0.448 28 Q N -0.759 118.962 119.800 -0.131 0.000 2.364 28 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 28 Q C 1.850 177.732 176.000 -0.195 0.000 0.977 28 Q CA 0.970 56.699 55.803 -0.124 0.000 0.885 28 Q CB -0.135 28.563 28.738 -0.067 0.000 0.941 28 Q HN 0.665 nan 8.270 nan 0.000 0.464 29 R N 0.180 120.466 120.500 -0.357 0.000 2.276 29 R HA 0.054 4.393 4.340 -0.000 0.000 0.203 29 R C 0.979 177.004 176.300 -0.458 0.000 1.017 29 R CA -0.021 55.772 56.100 -0.510 0.000 1.010 29 R CB 0.095 29.826 30.300 -0.948 0.000 0.900 29 R HN -0.064 nan 8.270 nan 0.000 0.469 30 S N 0.764 116.286 115.700 -0.296 0.000 2.549 30 S HA 0.047 4.517 4.470 -0.000 0.000 0.283 30 S C 0.648 175.178 174.600 -0.118 0.000 1.320 30 S CA -0.258 57.929 58.200 -0.022 0.000 1.058 30 S CB 0.811 64.048 63.200 0.062 0.000 0.882 30 S HN 0.034 nan 8.310 nan 0.000 0.498 31 K N 2.013 122.329 120.400 -0.138 0.000 2.404 31 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 31 K C 0.124 176.151 176.600 -0.956 0.000 1.023 31 K CA -0.009 56.042 56.287 -0.392 0.000 1.094 31 K CB 0.070 32.445 32.500 -0.208 0.000 0.841 31 K HN 0.526 nan 8.250 nan 0.000 0.523 32 D N 1.530 121.412 120.400 -0.863 0.000 2.401 32 D HA -0.017 4.622 4.640 -0.000 0.000 0.254 32 D C -1.523 174.496 176.300 -0.469 0.000 1.192 32 D CA -1.582 51.898 54.000 -0.867 0.000 0.885 32 D CB 1.248 41.937 40.800 -0.186 0.000 1.147 32 D HN -0.003 nan 8.370 nan 0.000 0.478 33 P HA -0.047 nan 4.420 nan 0.000 0.225 33 P C 0.170 177.413 177.300 -0.095 0.000 1.156 33 P CA 0.968 63.937 63.100 -0.218 0.000 0.787 33 P CB 0.510 32.113 31.700 -0.163 0.000 0.802 34 N N -1.481 117.192 118.700 -0.045 0.000 2.460 34 N HA 0.046 4.785 4.740 -0.000 0.000 0.193 34 N C 0.188 175.712 175.510 0.024 0.000 1.080 34 N CA 0.050 53.107 53.050 0.012 0.000 0.869 34 N CB 0.344 38.865 38.487 0.057 0.000 1.201 34 N HN -0.091 nan 8.380 nan 0.000 0.457 35 S N 0.427 116.139 115.700 0.021 0.000 2.594 35 S HA 0.396 4.865 4.470 -0.000 0.000 0.296 35 S C -1.810 172.792 174.600 0.004 0.000 1.124 35 S CA -0.637 57.583 58.200 0.032 0.000 1.011 35 S CB 1.009 64.253 63.200 0.073 0.000 1.016 35 S HN 0.003 nan 8.310 nan 0.000 0.485 36 Q N 2.662 122.449 119.800 -0.022 0.000 2.339 36 Q HA 0.626 4.965 4.340 -0.000 0.000 0.268 36 Q C -1.204 174.747 176.000 -0.082 0.000 1.027 36 Q CA -0.502 55.276 55.803 -0.041 0.000 0.759 36 Q CB 1.923 30.620 28.738 -0.069 0.000 1.244 36 Q HN 0.447 nan 8.270 nan 0.000 0.464 37 V N 1.205 121.095 119.914 -0.041 0.000 2.656 37 V HA 0.947 5.067 4.120 -0.000 0.000 0.307 37 V C 0.148 176.226 176.094 -0.026 0.000 1.051 37 V CA -0.775 61.474 62.300 -0.085 0.000 0.893 37 V CB 2.137 33.929 31.823 -0.051 0.000 0.999 37 V HN 0.772 nan 8.190 nan 0.000 0.426 38 G N 1.900 110.647 108.800 -0.088 0.000 2.533 38 G HA2 0.889 4.849 3.960 -0.000 0.000 0.304 38 G HA3 0.889 4.849 3.960 -0.000 0.000 0.304 38 G C -1.125 173.794 174.900 0.031 0.000 1.263 38 G CA -0.296 44.809 45.100 0.009 0.000 0.964 38 G HN 1.192 nan 8.290 nan 0.000 0.479 39 A N -0.927 121.937 122.820 0.073 0.000 2.572 39 A HA 0.725 5.045 4.320 -0.000 0.000 0.295 39 A C -1.110 176.525 177.584 0.086 0.000 1.072 39 A CA -0.546 51.542 52.037 0.084 0.000 0.691 39 A CB 1.575 20.616 19.000 0.069 0.000 1.291 39 A HN 1.799 nan 8.150 nan 0.000 0.404 40 C N 2.481 121.841 119.300 0.101 0.000 2.481 40 C HA 0.769 5.228 4.460 -0.000 0.000 0.324 40 C C -1.074 173.958 174.990 0.070 0.000 1.170 40 C CA -0.543 58.517 59.018 0.070 0.000 1.361 40 C CB -0.685 27.082 27.740 0.046 0.000 1.977 40 C HN 0.695 nan 8.230 nan 0.000 0.459 41 I N 5.869 126.449 120.570 0.017 0.000 2.377 41 I HA 0.617 4.786 4.170 -0.000 0.000 0.293 41 I C -0.451 175.618 176.117 -0.080 0.000 0.987 41 I CA -0.456 60.840 61.300 -0.008 0.000 1.185 41 I CB 1.806 39.804 38.000 -0.004 0.000 1.341 41 I HN 0.361 nan 8.210 nan 0.000 0.455 42 V N 5.283 125.128 119.914 -0.116 0.000 2.638 42 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 42 V C -0.255 175.764 176.094 -0.126 0.000 1.052 42 V CA -0.868 61.293 62.300 -0.232 0.000 0.885 42 V CB 1.828 33.326 31.823 -0.541 0.000 0.999 42 V HN 0.875 nan 8.190 nan 0.000 0.424 43 N N 2.617 121.258 118.700 -0.099 0.000 2.418 43 N HA 0.150 4.890 4.740 -0.000 0.000 0.283 43 N C 1.124 176.596 175.510 -0.064 0.000 1.267 43 N CA -0.067 52.946 53.050 -0.060 0.000 0.975 43 N CB 0.463 38.928 38.487 -0.037 0.000 1.167 43 N HN 0.529 nan 8.380 nan 0.000 0.581 44 S N -1.643 114.029 115.700 -0.047 0.000 2.507 44 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 44 S C 0.666 175.229 174.600 -0.061 0.000 0.988 44 S CA 0.418 58.588 58.200 -0.049 0.000 0.944 44 S CB -0.367 62.813 63.200 -0.033 0.000 0.762 44 S HN 0.641 nan 8.310 nan 0.000 0.526 45 E N 1.406 121.575 120.200 -0.051 0.000 2.476 45 E HA 0.126 4.475 4.350 -0.000 0.000 0.191 45 E C -0.158 176.410 176.600 -0.054 0.000 1.064 45 E CA -0.236 56.134 56.400 -0.049 0.000 0.866 45 E CB -0.406 29.278 29.700 -0.028 0.000 0.952 45 E HN 0.383 nan 8.360 nan 0.000 0.492 46 N N 1.229 119.886 118.700 -0.071 0.000 2.747 46 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 46 N C -0.896 174.684 175.510 0.117 0.000 1.107 46 N CA 0.844 53.888 53.050 -0.011 0.000 0.707 46 N CB -0.839 37.602 38.487 -0.077 0.000 1.054 46 N HN 0.029 nan 8.380 nan 0.000 0.555 47 K N 0.220 120.637 120.400 0.028 0.000 2.138 47 K HA 0.501 4.821 4.320 -0.000 0.000 0.263 47 K C 0.429 177.033 176.600 0.006 0.000 0.965 47 K CA -0.502 55.825 56.287 0.067 0.000 0.868 47 K CB 0.894 33.416 32.500 0.037 0.000 1.083 47 K HN 0.155 nan 8.250 nan 0.000 0.443 48 I N 3.363 123.978 120.570 0.076 0.000 2.533 48 I HA -0.027 4.142 4.170 -0.000 0.000 0.284 48 I C 1.066 177.195 176.117 0.020 0.000 1.109 48 I CA -0.070 61.243 61.300 0.021 0.000 1.412 48 I CB 0.576 38.644 38.000 0.113 0.000 1.396 48 I HN 0.427 nan 8.210 nan 0.000 0.543 49 V N 2.438 122.347 119.914 -0.007 0.000 3.477 49 V HA 0.611 4.730 4.120 -0.000 0.000 0.297 49 V C 0.457 176.558 176.094 0.011 0.000 1.433 49 V CA 0.140 62.443 62.300 0.004 0.000 1.052 49 V CB 0.210 32.029 31.823 -0.007 0.000 0.895 49 V HN 0.832 nan 8.190 nan 0.000 0.438 50 G N 0.409 109.217 108.800 0.014 0.000 2.716 50 G HA2 0.648 4.607 3.960 -0.000 0.000 0.299 50 G HA3 0.648 4.607 3.960 -0.000 0.000 0.299 50 G C -1.651 173.269 174.900 0.033 0.000 1.450 50 G CA -0.563 44.551 45.100 0.023 0.000 0.968 50 G HN 0.217 nan 8.290 nan 0.000 0.566 51 I N 0.910 121.509 120.570 0.048 0.000 2.619 51 I HA 0.775 4.944 4.170 -0.000 0.000 0.292 51 I C 0.388 176.555 176.117 0.083 0.000 1.100 51 I CA -0.818 60.523 61.300 0.069 0.000 1.043 51 I CB 2.682 40.730 38.000 0.081 0.000 1.239 51 I HN 0.773 nan 8.210 nan 0.000 0.420 52 G N 3.928 112.787 108.800 0.097 0.000 2.672 52 G HA2 0.760 4.720 3.960 -0.000 0.000 0.292 52 G HA3 0.760 4.720 3.960 -0.000 0.000 0.292 52 G C -1.946 173.054 174.900 0.168 0.000 1.375 52 G CA -0.520 44.625 45.100 0.076 0.000 0.890 52 G HN 0.623 nan 8.290 nan 0.000 0.476 53 Y N -0.772 119.550 120.300 0.037 0.000 2.644 53 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 53 Y C -0.359 175.579 175.900 0.062 0.000 1.119 53 Y CA -1.835 56.283 58.100 0.030 0.000 1.060 53 Y CB 1.154 39.623 38.460 0.015 0.000 1.294 53 Y HN 0.558 nan 8.280 nan 0.000 0.472 54 N N 0.916 119.724 118.700 0.180 0.000 2.497 54 N HA 0.583 5.322 4.740 -0.000 0.000 0.271 54 N C -0.277 175.357 175.510 0.206 0.000 1.142 54 N CA 0.454 53.593 53.050 0.149 0.000 0.965 54 N CB 1.455 40.052 38.487 0.183 0.000 1.077 54 N HN 1.228 nan 8.380 nan 0.000 0.462 55 G N 0.574 109.463 108.800 0.148 0.000 2.488 55 G HA2 0.345 4.305 3.960 -0.000 0.000 0.301 55 G HA3 0.345 4.305 3.960 -0.000 0.000 0.301 55 G C -0.838 174.138 174.900 0.128 0.000 1.339 55 G CA -0.821 44.435 45.100 0.259 0.000 0.803 55 G HN 0.395 nan 8.290 nan 0.000 0.482 56 M N 0.615 120.284 119.600 0.115 0.000 2.228 56 M HA 0.335 4.815 4.480 -0.000 0.000 0.326 56 M C -2.023 174.272 176.300 -0.008 0.000 1.122 56 M CA -2.124 53.165 55.300 -0.018 0.000 1.161 56 M CB -0.213 32.334 32.600 -0.087 0.000 1.437 56 M HN 0.180 nan 8.290 nan 0.000 0.465 57 P HA 0.018 nan 4.420 nan 0.000 0.270 57 P C -0.616 176.676 177.300 -0.014 0.000 1.227 57 P CA -0.110 62.976 63.100 -0.022 0.000 0.788 57 P CB 0.204 31.892 31.700 -0.018 0.000 0.926 58 N N 0.888 119.580 118.700 -0.014 0.000 2.411 58 N HA 0.198 4.938 4.740 -0.000 0.000 0.261 58 N C 1.491 177.000 175.510 -0.001 0.000 1.248 58 N CA 1.573 54.621 53.050 -0.003 0.000 0.885 58 N CB -0.483 38.002 38.487 -0.004 0.000 1.062 58 N HN 0.762 nan 8.380 nan 0.000 0.471 59 G N 0.752 109.556 108.800 0.007 0.000 2.159 59 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.256 59 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.256 59 G C -0.080 174.816 174.900 -0.007 0.000 0.977 59 G CA 0.161 45.262 45.100 0.003 0.000 0.652 59 G HN 0.657 nan 8.290 nan 0.000 0.531 60 C N 2.246 121.539 119.300 -0.012 0.000 2.255 60 C HA 0.725 5.184 4.460 -0.000 0.000 0.326 60 C C 1.158 176.130 174.990 -0.029 0.000 1.258 60 C CA -0.287 58.708 59.018 -0.038 0.000 1.676 60 C CB 0.427 28.132 27.740 -0.059 0.000 2.314 60 C HN 0.978 nan 8.230 nan 0.000 0.509 61 S N 2.067 117.745 115.700 -0.036 0.000 2.549 61 S HA 0.091 4.561 4.470 -0.000 0.000 0.279 61 S C 0.530 175.132 174.600 0.003 0.000 1.321 61 S CA -0.146 58.052 58.200 -0.002 0.000 1.054 61 S CB 0.523 63.718 63.200 -0.007 0.000 0.899 61 S HN 0.690 nan 8.310 nan 0.000 0.497 62 D N 2.074 122.541 120.400 0.112 0.000 2.338 62 D HA 0.048 4.688 4.640 -0.000 0.000 0.239 62 D C 0.246 176.708 176.300 0.271 0.000 1.095 62 D CA 0.433 54.603 54.000 0.284 0.000 0.888 62 D CB 0.063 41.145 40.800 0.470 0.000 0.899 62 D HN 0.623 nan 8.370 nan 0.000 0.525 63 D N -0.774 119.686 120.400 0.100 0.000 2.463 63 D HA 0.005 4.644 4.640 -0.000 0.000 0.237 63 D C 2.226 178.524 176.300 -0.002 0.000 1.013 63 D CA 0.131 54.175 54.000 0.073 0.000 0.910 63 D CB 0.387 41.217 40.800 0.050 0.000 1.080 63 D HN 0.033 nan 8.370 nan 0.000 0.498 64 V N 1.513 121.392 119.914 -0.060 0.000 2.407 64 V HA -0.017 4.103 4.120 -0.000 0.000 0.245 64 V C 1.350 177.320 176.094 -0.207 0.000 1.041 64 V CA 0.682 62.916 62.300 -0.111 0.000 1.040 64 V CB -0.112 31.643 31.823 -0.115 0.000 0.671 64 V HN 0.097 nan 8.190 nan 0.000 0.455 65 L N 2.954 123.990 121.223 -0.312 0.000 2.416 65 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 65 L C -2.022 174.563 176.870 -0.476 0.000 1.161 65 L CA -1.439 53.080 54.840 -0.535 0.000 0.845 65 L CB 0.291 41.948 42.059 -0.670 0.000 1.119 65 L HN 0.153 nan 8.230 nan 0.000 0.464 66 P HA -0.006 nan 4.420 nan 0.000 0.275 66 P C -0.541 176.569 177.300 -0.317 0.000 1.228 66 P CA -0.181 62.792 63.100 -0.212 0.000 0.786 66 P CB 0.667 32.327 31.700 -0.068 0.000 0.927 67 W N 1.416 122.700 121.300 -0.027 0.000 3.177 67 W HA 0.132 4.792 4.660 -0.000 0.000 0.309 67 W C 1.176 177.659 176.519 -0.059 0.000 1.224 67 W CA -0.309 57.011 57.345 -0.042 0.000 1.718 67 W CB 0.269 29.713 29.460 -0.027 0.000 1.078 67 W HN 0.264 nan 8.180 nan 0.000 0.618 68 R N 0.438 121.023 120.500 0.142 0.000 2.738 68 R HA 0.317 4.657 4.340 -0.000 0.000 0.268 68 R C 0.813 177.140 176.300 0.045 0.000 1.062 68 R CA -0.218 55.941 56.100 0.099 0.000 1.158 68 R CB 0.509 30.861 30.300 0.087 0.000 1.046 68 R HN 0.095 nan 8.270 nan 0.000 0.493 69 R N -0.306 120.252 120.500 0.096 0.000 2.223 69 R HA 0.037 4.377 4.340 -0.000 0.000 0.198 69 R C 0.083 176.540 176.300 0.263 0.000 0.984 69 R CA 1.015 57.233 56.100 0.197 0.000 1.018 69 R CB 0.526 30.960 30.300 0.224 0.000 0.945 69 R HN 0.856 nan 8.270 nan 0.000 0.479 70 T N -1.991 112.655 114.554 0.153 0.000 2.909 70 T HA 0.843 5.193 4.350 -0.000 0.000 0.299 70 T C -0.734 174.018 174.700 0.087 0.000 1.073 70 T CA -0.789 61.383 62.100 0.121 0.000 0.999 70 T CB 2.504 71.426 68.868 0.090 0.000 1.098 70 T HN 0.099 nan 8.240 nan 0.000 0.477 71 A N 0.620 123.484 122.820 0.073 0.000 2.511 71 A HA 0.892 5.212 4.320 -0.000 0.000 0.293 71 A C 0.811 178.421 177.584 0.042 0.000 1.098 71 A CA 0.045 52.115 52.037 0.055 0.000 0.643 71 A CB -0.270 18.764 19.000 0.057 0.000 1.302 71 A HN 1.251 nan 8.150 nan 0.000 0.446 72 E N 0.326 120.545 120.200 0.033 0.000 2.015 72 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 72 E C 0.770 177.384 176.600 0.022 0.000 0.991 72 E CA 1.532 57.946 56.400 0.024 0.000 0.802 72 E CB -0.339 29.372 29.700 0.020 0.000 0.759 72 E HN 0.682 nan 8.360 nan 0.000 0.447 73 N N 0.089 118.805 118.700 0.026 0.000 2.455 73 N HA 0.100 4.839 4.740 -0.000 0.000 0.280 73 N C 0.490 176.020 175.510 0.034 0.000 1.055 73 N CA 0.055 53.119 53.050 0.024 0.000 0.961 73 N CB 1.593 40.095 38.487 0.025 0.000 1.121 73 N HN 0.291 nan 8.380 nan 0.000 0.476 74 K N 2.751 123.164 120.400 0.021 0.000 2.211 74 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 74 K C 1.166 177.774 176.600 0.013 0.000 1.050 74 K CA 0.738 57.039 56.287 0.023 0.000 0.945 74 K CB 0.133 32.629 32.500 -0.008 0.000 0.732 74 K HN 0.386 nan 8.250 nan 0.000 0.451 75 L N 1.534 122.768 121.223 0.019 0.000 2.450 75 L HA -0.137 4.203 4.340 -0.000 0.000 0.224 75 L C 0.873 177.856 176.870 0.188 0.000 1.149 75 L CA 1.587 56.479 54.840 0.086 0.000 0.816 75 L CB -0.284 41.831 42.059 0.094 0.000 0.932 75 L HN 0.130 nan 8.230 nan 0.000 0.449 76 D N -1.281 119.186 120.400 0.111 0.000 2.368 76 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 76 D C 0.954 177.307 176.300 0.088 0.000 1.112 76 D CA 0.284 54.340 54.000 0.093 0.000 0.834 76 D CB 0.478 41.311 40.800 0.056 0.000 0.953 76 D HN 0.349 nan 8.370 nan 0.000 0.505 77 T N -2.506 112.110 114.554 0.103 0.000 2.949 77 T HA 0.292 4.642 4.350 -0.000 0.000 0.287 77 T C 1.212 175.916 174.700 0.006 0.000 1.034 77 T CA -0.803 61.331 62.100 0.056 0.000 1.018 77 T CB 2.273 71.222 68.868 0.135 0.000 1.135 77 T HN -0.079 nan 8.240 nan 0.000 0.532 78 K N -0.419 119.855 120.400 -0.209 0.000 2.288 78 K HA -0.069 4.250 4.320 -0.000 0.000 0.201 78 K C 1.257 177.692 176.600 -0.275 0.000 1.048 78 K CA 0.925 57.052 56.287 -0.267 0.000 0.956 78 K CB -0.571 31.715 32.500 -0.355 0.000 0.746 78 K HN 0.594 nan 8.250 nan 0.000 0.461 79 Y N 1.959 122.222 120.300 -0.061 0.000 2.224 79 Y HA -0.037 4.513 4.550 -0.000 0.000 0.289 79 Y C -0.529 175.225 175.900 -0.243 0.000 1.146 79 Y CA 0.500 58.534 58.100 -0.110 0.000 1.182 79 Y CB -1.481 36.931 38.460 -0.081 0.000 0.983 79 Y HN 0.204 nan 8.280 nan 0.000 0.524 80 P HA -0.106 nan 4.420 nan 0.000 0.226 80 P C 0.293 177.211 177.300 -0.636 0.000 1.153 80 P CA 1.582 64.331 63.100 -0.586 0.000 0.777 80 P CB -0.079 31.055 31.700 -0.944 0.000 0.794 81 Y N -2.526 117.702 120.300 -0.119 0.000 2.581 81 Y HA 0.204 4.754 4.550 -0.000 0.000 0.271 81 Y C 1.217 177.019 175.900 -0.164 0.000 1.100 81 Y CA -0.506 57.499 58.100 -0.158 0.000 1.281 81 Y CB -0.516 37.809 38.460 -0.226 0.000 1.237 81 Y HN -0.320 nan 8.280 nan 0.000 0.514 82 V N 1.295 121.186 119.914 -0.038 0.000 2.614 82 V HA 0.132 4.252 4.120 -0.000 0.000 0.291 82 V C -0.282 175.794 176.094 -0.029 0.000 1.049 82 V CA -0.732 61.548 62.300 -0.033 0.000 1.038 82 V CB 0.334 32.160 31.823 0.006 0.000 0.980 82 V HN 0.361 nan 8.190 nan 0.000 0.481 83 C N 6.857 126.159 119.300 0.003 0.000 2.307 83 C HA 0.472 4.932 4.460 -0.000 0.000 0.340 83 C C 0.401 175.450 174.990 0.098 0.000 1.275 83 C CA -0.688 58.322 59.018 -0.014 0.000 1.811 83 C CB -0.663 27.058 27.740 -0.031 0.000 2.372 83 C HN 0.975 nan 8.230 nan 0.000 0.531 84 H N 1.002 120.078 119.070 0.010 0.000 2.679 84 H HA 0.199 4.755 4.556 -0.000 0.000 0.369 84 H C 1.264 176.593 175.328 0.001 0.000 1.178 84 H CA 0.032 56.093 56.048 0.022 0.000 1.419 84 H CB 0.901 30.680 29.762 0.027 0.000 1.458 84 H HN 0.850 nan 8.280 nan 0.000 0.605 85 A N 2.683 125.583 122.820 0.135 0.000 1.917 85 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 85 A C 2.043 179.663 177.584 0.060 0.000 1.182 85 A CA 2.010 54.088 52.037 0.068 0.000 0.633 85 A CB -0.423 18.615 19.000 0.064 0.000 0.819 85 A HN 0.821 nan 8.150 nan 0.000 0.448 86 E N -0.300 119.948 120.200 0.081 0.000 2.077 86 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 86 E C 1.944 178.574 176.600 0.049 0.000 0.989 86 E CA 1.137 57.575 56.400 0.064 0.000 0.800 86 E CB -0.380 29.365 29.700 0.075 0.000 0.746 86 E HN 0.639 nan 8.360 nan 0.000 0.452 87 L N 0.916 122.171 121.223 0.053 0.000 1.989 87 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 87 L C 1.735 178.606 176.870 0.001 0.000 1.071 87 L CA 1.486 56.338 54.840 0.019 0.000 0.749 87 L CB -0.172 41.888 42.059 0.001 0.000 0.890 87 L HN 0.124 nan 8.230 nan 0.000 0.431 88 N N 0.194 118.887 118.700 -0.012 0.000 2.188 88 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 88 N C 1.795 177.294 175.510 -0.019 0.000 1.018 88 N CA 1.403 54.426 53.050 -0.044 0.000 0.858 88 N CB -0.368 38.047 38.487 -0.121 0.000 0.989 88 N HN 0.531 nan 8.380 nan 0.000 0.426 89 A N 1.165 123.989 122.820 0.006 0.000 1.902 89 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 89 A C 2.331 179.925 177.584 0.016 0.000 1.181 89 A CA 0.904 52.953 52.037 0.021 0.000 0.623 89 A CB -0.622 18.399 19.000 0.035 0.000 0.818 89 A HN 0.201 nan 8.150 nan 0.000 0.443 90 I N -0.673 119.905 120.570 0.014 0.000 2.252 90 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 90 I C 2.266 178.386 176.117 0.006 0.000 1.102 90 I CA 1.082 62.389 61.300 0.011 0.000 1.385 90 I CB -0.230 37.779 38.000 0.014 0.000 1.064 90 I HN 0.247 nan 8.210 nan 0.000 0.414 91 M N -0.020 119.581 119.600 0.000 0.000 2.557 91 M HA 0.009 4.489 4.480 -0.000 0.000 0.259 91 M C 0.596 176.895 176.300 -0.001 0.000 1.086 91 M CA 0.789 56.087 55.300 -0.003 0.000 1.096 91 M CB -1.377 31.216 32.600 -0.012 0.000 1.424 91 M HN 0.168 nan 8.290 nan 0.000 0.488 98 V N -3.169 116.745 119.914 -0.000 0.000 3.085 98 V HA 0.431 4.551 4.120 -0.000 0.000 0.345 98 V C 0.023 176.114 176.094 -0.005 0.000 1.397 98 V CA -0.549 61.749 62.300 -0.004 0.000 1.165 98 V CB -0.597 31.226 31.823 -0.001 0.000 1.153 98 V HN 0.414 nan 8.190 nan 0.000 0.495 99 K N 2.039 122.437 120.400 -0.002 0.000 2.412 99 K HA 0.510 4.830 4.320 -0.000 0.000 0.284 99 K C 1.223 177.819 176.600 -0.006 0.000 1.046 99 K CA 0.688 56.974 56.287 -0.001 0.000 0.999 99 K CB 0.662 33.163 32.500 0.002 0.000 0.941 99 K HN 0.722 nan 8.250 nan 0.000 0.474 100 G N 1.982 110.778 108.800 -0.007 0.000 2.141 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 100 G C 0.293 175.181 174.900 -0.020 0.000 0.982 100 G CA -0.269 44.825 45.100 -0.011 0.000 0.662 100 G HN 0.625 nan 8.290 nan 0.000 0.527 101 C N 0.358 119.644 119.300 -0.024 0.000 2.345 101 C HA 0.835 5.294 4.460 -0.000 0.000 0.369 101 C C 1.058 176.022 174.990 -0.043 0.000 1.273 101 C CA -0.104 58.894 59.018 -0.033 0.000 2.310 101 C CB 1.467 29.188 27.740 -0.032 0.000 2.219 101 C HN 0.543 nan 8.230 nan 0.000 0.587 102 S N 0.766 116.437 115.700 -0.048 0.000 2.503 102 S HA 0.614 5.084 4.470 -0.000 0.000 0.301 102 S C -0.720 173.839 174.600 -0.068 0.000 1.087 102 S CA -0.381 57.772 58.200 -0.078 0.000 1.042 102 S CB 1.332 64.492 63.200 -0.067 0.000 1.043 102 S HN 0.727 nan 8.310 nan 0.000 0.489 103 M N 3.551 123.079 119.600 -0.120 0.000 2.243 103 M HA 0.482 4.962 4.480 -0.000 0.000 0.324 103 M C -2.091 174.142 176.300 -0.111 0.000 1.031 103 M CA -0.588 54.681 55.300 -0.050 0.000 0.949 103 M CB 0.770 33.343 32.600 -0.044 0.000 1.615 103 M HN 0.689 nan 8.290 nan 0.000 0.430 104 Y N 3.924 124.212 120.300 -0.020 0.000 2.326 104 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 104 Y C -0.289 175.635 175.900 0.040 0.000 1.023 104 Y CA -0.451 57.654 58.100 0.009 0.000 1.143 104 Y CB 1.550 40.004 38.460 -0.010 0.000 1.183 104 Y HN 0.489 nan 8.280 nan 0.000 0.485 105 V N 2.898 122.926 119.914 0.190 0.000 2.888 105 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 105 V C 0.294 176.528 176.094 0.233 0.000 1.114 105 V CA -0.395 62.002 62.300 0.162 0.000 0.940 105 V CB 1.897 33.774 31.823 0.090 0.000 1.021 105 V HN 0.878 nan 8.190 nan 0.000 0.426 106 A N 5.331 128.251 122.820 0.167 0.000 1.969 106 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 106 A C 0.529 178.265 177.584 0.254 0.000 1.169 106 A CA 1.596 53.756 52.037 0.204 0.000 0.635 106 A CB -0.165 18.646 19.000 -0.315 0.000 0.810 106 A HN 0.907 nan 8.150 nan 0.000 0.445 107 L N -2.381 118.954 121.223 0.187 0.000 2.381 107 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 107 L C -0.685 176.302 176.870 0.195 0.000 0.997 107 L CA -0.982 53.987 54.840 0.215 0.000 0.818 107 L CB 1.458 43.606 42.059 0.149 0.000 1.310 107 L HN 0.250 nan 8.230 nan 0.000 0.416 108 F N 6.183 126.146 119.950 0.021 0.000 2.623 108 F HA 0.195 4.722 4.527 -0.000 0.000 0.383 108 F C -1.638 174.127 175.800 -0.058 0.000 1.077 108 F CA -0.392 57.499 58.000 -0.183 0.000 1.268 108 F CB 0.224 38.938 39.000 -0.475 0.000 1.053 108 F HN 0.438 nan 8.300 nan 0.000 0.571 109 P HA 0.005 nan 4.420 nan 0.000 0.266 109 P C -0.579 176.758 177.300 0.062 0.000 1.195 109 P CA -0.485 62.567 63.100 -0.081 0.000 0.768 109 P CB 0.112 31.771 31.700 -0.069 0.000 0.838 110 C N 2.316 121.657 119.300 0.068 0.000 2.639 110 C HA 0.196 4.656 4.460 -0.000 0.000 0.360 110 C C 2.108 177.085 174.990 -0.021 0.000 1.351 110 C CA -0.378 58.671 59.018 0.052 0.000 2.408 110 C CB -0.281 27.517 27.740 0.097 0.000 2.517 110 C HN 0.680 nan 8.230 nan 0.000 0.696 111 N N 1.124 119.787 118.700 -0.061 0.000 2.244 111 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 111 N C 1.147 176.596 175.510 -0.102 0.000 1.016 111 N CA 1.592 54.566 53.050 -0.127 0.000 0.866 111 N CB -0.540 37.877 38.487 -0.117 0.000 0.980 111 N HN 0.818 nan 8.380 nan 0.000 0.430 112 E N 0.833 120.999 120.200 -0.056 0.000 2.072 112 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 112 E C 2.130 178.715 176.600 -0.025 0.000 0.985 112 E CA 0.621 56.992 56.400 -0.049 0.000 0.801 112 E CB -0.605 29.058 29.700 -0.060 0.000 0.750 112 E HN 0.402 nan 8.360 nan 0.000 0.452 113 C N 0.888 120.199 119.300 0.018 0.000 2.435 113 C HA -0.003 4.456 4.460 -0.000 0.000 0.279 113 C C 2.840 177.859 174.990 0.048 0.000 1.321 113 C CA 0.626 59.676 59.018 0.053 0.000 1.752 113 C CB -0.974 26.834 27.740 0.113 0.000 1.959 113 C HN 0.474 nan 8.230 nan 0.000 0.500 114 A N 0.967 123.768 122.820 -0.033 0.000 1.883 114 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 114 A C 2.121 179.689 177.584 -0.026 0.000 1.186 114 A CA 1.803 53.760 52.037 -0.134 0.000 0.624 114 A CB -0.484 18.102 19.000 -0.689 0.000 0.822 114 A HN 0.690 nan 8.150 nan 0.000 0.444 115 K N -0.643 119.722 120.400 -0.059 0.000 2.020 115 K HA -0.171 4.148 4.320 -0.000 0.000 0.212 115 K C 1.915 178.530 176.600 0.023 0.000 1.050 115 K CA 1.699 57.974 56.287 -0.020 0.000 0.929 115 K CB -0.504 31.976 32.500 -0.034 0.000 0.714 115 K HN 0.403 nan 8.250 nan 0.000 0.443 116 L N 0.964 122.201 121.223 0.024 0.000 2.012 116 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 116 L C 2.332 179.236 176.870 0.057 0.000 1.073 116 L CA 1.343 56.202 54.840 0.032 0.000 0.748 116 L CB -0.278 41.796 42.059 0.025 0.000 0.891 116 L HN 0.205 nan 8.230 nan 0.000 0.431 117 I N -0.677 119.951 120.570 0.097 0.000 2.163 117 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 117 I C 2.321 178.511 176.117 0.120 0.000 1.085 117 I CA 1.609 62.981 61.300 0.120 0.000 1.347 117 I CB -0.250 37.874 38.000 0.206 0.000 1.044 117 I HN 0.197 nan 8.210 nan 0.000 0.408 118 I N 0.028 120.696 120.570 0.164 0.000 2.142 118 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 118 I C 2.550 178.711 176.117 0.073 0.000 1.078 118 I CA 1.190 62.570 61.300 0.134 0.000 1.343 118 I CB -0.448 37.636 38.000 0.141 0.000 1.046 118 I HN 0.277 nan 8.210 nan 0.000 0.405 119 Q N 0.538 120.370 119.800 0.054 0.000 2.226 119 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 119 Q C 2.290 178.306 176.000 0.027 0.000 0.975 119 Q CA 1.518 57.340 55.803 0.033 0.000 0.866 119 Q CB -0.471 28.280 28.738 0.022 0.000 0.915 119 Q HN 0.578 nan 8.270 nan 0.000 0.440 120 A N -0.248 122.591 122.820 0.031 0.000 2.119 120 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 120 A C 1.604 179.199 177.584 0.019 0.000 1.153 120 A CA 1.262 53.312 52.037 0.022 0.000 0.692 120 A CB -0.240 18.773 19.000 0.022 0.000 0.799 120 A HN 0.435 nan 8.150 nan 0.000 0.458 121 G N -1.217 107.598 108.800 0.025 0.000 2.157 121 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.239 121 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.239 121 G C 0.158 175.064 174.900 0.010 0.000 0.982 121 G CA 0.079 45.190 45.100 0.019 0.000 0.650 121 G HN 0.449 nan 8.290 nan 0.000 0.527 122 I N -0.085 120.490 120.570 0.008 0.000 2.710 122 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 122 I C 1.434 177.533 176.117 -0.030 0.000 1.181 122 I CA 0.368 61.658 61.300 -0.017 0.000 1.430 122 I CB 1.047 39.032 38.000 -0.026 0.000 1.367 122 I HN -0.038 nan 8.210 nan 0.000 0.577 123 K N 3.248 123.620 120.400 -0.048 0.000 2.391 123 K HA 0.259 4.579 4.320 -0.000 0.000 0.197 123 K C -0.580 175.969 176.600 -0.085 0.000 1.087 123 K CA 0.440 56.698 56.287 -0.048 0.000 1.012 123 K CB 0.541 33.026 32.500 -0.026 0.000 0.925 123 K HN 0.535 nan 8.250 nan 0.000 0.547 124 E N -0.639 119.491 120.200 -0.117 0.000 2.343 124 E HA 0.375 4.724 4.350 -0.000 0.000 0.278 124 E C -1.549 174.936 176.600 -0.191 0.000 0.910 124 E CA -0.749 55.569 56.400 -0.136 0.000 0.757 124 E CB 2.950 32.596 29.700 -0.091 0.000 1.218 124 E HN -0.283 nan 8.360 nan 0.000 0.435 125 V N 3.464 123.264 119.914 -0.189 0.000 2.444 125 V HA 0.441 4.561 4.120 -0.000 0.000 0.294 125 V C -0.826 175.260 176.094 -0.013 0.000 1.022 125 V CA -0.639 61.553 62.300 -0.179 0.000 0.850 125 V CB 1.069 32.674 31.823 -0.364 0.000 0.992 125 V HN 0.514 nan 8.190 nan 0.000 0.426 126 I N 6.715 127.206 120.570 -0.132 0.000 2.355 126 I HA 0.569 4.738 4.170 -0.000 0.000 0.288 126 I C -0.389 175.760 176.117 0.055 0.000 0.999 126 I CA -0.167 61.056 61.300 -0.127 0.000 1.163 126 I CB 1.073 38.786 38.000 -0.478 0.000 1.316 126 I HN 0.590 nan 8.210 nan 0.000 0.454 127 F N 4.193 124.218 119.950 0.124 0.000 2.546 127 F HA 0.718 5.245 4.527 -0.000 0.000 0.320 127 F C 0.561 176.533 175.800 0.287 0.000 1.076 127 F CA -1.092 57.020 58.000 0.187 0.000 0.928 127 F CB 1.484 40.603 39.000 0.198 0.000 1.189 127 F HN 0.384 nan 8.300 nan 0.000 0.465 128 M N 1.455 121.315 119.600 0.434 0.000 2.276 128 M HA 0.229 4.709 4.480 -0.000 0.000 0.262 128 M C 0.447 176.990 176.300 0.405 0.000 1.098 128 M CA 1.278 56.812 55.300 0.391 0.000 1.167 128 M CB 0.112 33.002 32.600 0.483 0.000 1.337 128 M HN 0.648 nan 8.290 nan 0.000 0.446 129 S N -0.182 115.806 115.700 0.480 0.000 2.482 129 S HA 0.354 4.823 4.470 -0.000 0.000 0.303 129 S C -0.777 174.074 174.600 0.418 0.000 1.091 129 S CA -0.758 57.669 58.200 0.378 0.000 1.057 129 S CB 0.969 64.310 63.200 0.235 0.000 1.031 129 S HN 0.356 nan 8.310 nan 0.000 0.485 130 D N 2.933 123.508 120.400 0.293 0.000 2.891 130 D HA 0.309 4.949 4.640 -0.000 0.000 0.312 130 D C 1.043 177.349 176.300 0.011 0.000 1.354 130 D CA -0.147 53.922 54.000 0.115 0.000 0.838 130 D CB 0.140 41.012 40.800 0.119 0.000 1.117 130 D HN 0.560 nan 8.370 nan 0.000 0.473 131 K N -0.556 119.787 120.400 -0.096 0.000 2.107 131 K HA -0.199 4.121 4.320 -0.000 0.000 0.211 131 K C 0.293 176.665 176.600 -0.379 0.000 1.049 131 K CA 1.357 57.432 56.287 -0.354 0.000 0.927 131 K CB -0.016 32.004 32.500 -0.801 0.000 0.714 131 K HN 0.327 nan 8.250 nan 0.000 0.452 132 Y N -0.500 119.811 120.300 0.019 0.000 2.801 132 Y HA 0.081 4.631 4.550 -0.000 0.000 0.318 132 Y C 1.422 177.286 175.900 -0.060 0.000 1.073 132 Y CA -0.398 57.695 58.100 -0.012 0.000 1.360 132 Y CB -0.428 38.021 38.460 -0.019 0.000 1.220 132 Y HN 0.173 nan 8.280 nan 0.000 0.536 133 H N 0.969 119.998 119.070 -0.069 0.000 2.353 133 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 133 H C 0.435 175.692 175.328 -0.119 0.000 1.103 133 H CA 2.134 58.079 56.048 -0.171 0.000 1.293 133 H CB 0.325 29.992 29.762 -0.158 0.000 1.372 133 H HN 0.387 nan 8.280 nan 0.000 0.501 134 D N 0.753 121.186 120.400 0.055 0.000 2.340 134 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 134 D C 0.911 177.194 176.300 -0.028 0.000 1.039 134 D CA 0.271 54.284 54.000 0.021 0.000 0.866 134 D CB 0.006 40.849 40.800 0.072 0.000 0.913 134 D HN 0.336 nan 8.370 nan 0.000 0.523 135 S N 0.293 115.974 115.700 -0.031 0.000 2.593 135 S HA 0.046 4.516 4.470 -0.000 0.000 0.269 135 S C 0.927 175.476 174.600 -0.086 0.000 1.334 135 S CA -0.539 57.638 58.200 -0.039 0.000 1.015 135 S CB 1.774 64.960 63.200 -0.023 0.000 0.912 135 S HN -0.220 nan 8.310 nan 0.000 0.541 136 D N 1.346 121.700 120.400 -0.077 0.000 2.178 136 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 136 D C 1.767 178.009 176.300 -0.097 0.000 0.980 136 D CA 1.441 55.391 54.000 -0.084 0.000 0.842 136 D CB -0.274 40.483 40.800 -0.071 0.000 0.948 136 D HN 0.747 nan 8.370 nan 0.000 0.472 137 E N 0.501 120.644 120.200 -0.095 0.000 2.051 137 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 137 E C 2.045 178.591 176.600 -0.090 0.000 0.991 137 E CA 1.295 57.642 56.400 -0.087 0.000 0.799 137 E CB -0.280 29.373 29.700 -0.079 0.000 0.748 137 E HN 0.235 nan 8.360 nan 0.000 0.449 138 A N 0.183 122.937 122.820 -0.110 0.000 1.898 138 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 138 A C 2.341 179.758 177.584 -0.279 0.000 1.181 138 A CA 1.864 53.791 52.037 -0.182 0.000 0.620 138 A CB -0.929 17.890 19.000 -0.301 0.000 0.819 138 A HN 0.254 nan 8.150 nan 0.000 0.442 139 T N 0.511 114.912 114.554 -0.255 0.000 2.684 139 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 139 T C 2.213 176.823 174.700 -0.150 0.000 1.036 139 T CA 1.702 63.668 62.100 -0.223 0.000 1.148 139 T CB -0.464 68.307 68.868 -0.162 0.000 0.863 139 T HN 0.584 nan 8.240 nan 0.000 0.436 140 A N 1.364 124.106 122.820 -0.130 0.000 1.930 140 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 140 A C 2.646 180.132 177.584 -0.164 0.000 1.175 140 A CA 1.744 53.710 52.037 -0.118 0.000 0.627 140 A CB -1.069 17.867 19.000 -0.105 0.000 0.815 140 A HN 0.505 nan 8.150 nan 0.000 0.443 141 A N 0.067 122.770 122.820 -0.194 0.000 1.877 141 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 141 A C 2.255 179.608 177.584 -0.384 0.000 1.186 141 A CA 1.568 53.390 52.037 -0.358 0.000 0.620 141 A CB -0.511 18.401 19.000 -0.147 0.000 0.822 141 A HN 0.552 nan 8.150 nan 0.000 0.443 142 R N -1.204 119.237 120.500 -0.098 0.000 2.083 142 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 142 R C 2.144 178.547 176.300 0.171 0.000 1.137 142 R CA 1.481 57.646 56.100 0.108 0.000 0.951 142 R CB -0.691 29.601 30.300 -0.014 0.000 0.851 142 R HN 0.491 nan 8.270 nan 0.000 0.434 143 L N 1.322 122.565 121.223 0.034 0.000 2.017 143 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 143 L C 2.058 178.955 176.870 0.044 0.000 1.073 143 L CA 1.634 56.501 54.840 0.046 0.000 0.745 143 L CB -0.461 41.596 42.059 -0.004 0.000 0.894 143 L HN 0.137 nan 8.230 nan 0.000 0.432 144 L N -1.754 119.437 121.223 -0.053 0.000 2.017 144 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 144 L C 2.502 179.419 176.870 0.078 0.000 1.073 144 L CA 1.252 56.055 54.840 -0.061 0.000 0.745 144 L CB -0.689 41.249 42.059 -0.202 0.000 0.894 144 L HN 0.207 nan 8.230 nan 0.000 0.432 145 F N 0.568 120.600 119.950 0.135 0.000 2.095 145 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 145 F C 2.496 178.402 175.800 0.177 0.000 1.104 145 F CA 1.014 59.126 58.000 0.187 0.000 1.232 145 F CB -1.250 37.953 39.000 0.340 0.000 0.987 145 F HN 0.153 nan 8.300 nan 0.000 0.475 146 N N 0.183 119.116 118.700 0.390 0.000 2.036 146 N HA -0.219 4.521 4.740 -0.000 0.000 0.195 146 N C 1.995 177.596 175.510 0.152 0.000 1.037 146 N CA 1.692 54.882 53.050 0.233 0.000 0.855 146 N CB -0.646 37.958 38.487 0.195 0.000 1.033 146 N HN 0.272 nan 8.380 nan 0.000 0.423 147 M N 0.033 119.711 119.600 0.130 0.000 2.175 147 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 147 M C 1.886 178.240 176.300 0.091 0.000 1.063 147 M CA 1.326 56.678 55.300 0.088 0.000 1.119 147 M CB -0.179 32.458 32.600 0.062 0.000 1.377 147 M HN 0.141 nan 8.290 nan 0.000 0.415 148 A N -0.261 122.634 122.820 0.124 0.000 2.206 148 A HA 0.293 4.613 4.320 -0.000 0.000 0.211 148 A C 1.602 179.249 177.584 0.104 0.000 1.158 148 A CA 0.889 52.995 52.037 0.116 0.000 0.761 148 A CB -0.841 18.250 19.000 0.152 0.000 0.801 148 A HN 0.670 nan 8.150 nan 0.000 0.473 149 G N -1.296 107.569 108.800 0.108 0.000 2.160 149 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.244 149 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.244 149 G C 0.023 174.961 174.900 0.063 0.000 1.022 149 G CA 0.167 45.311 45.100 0.072 0.000 0.741 149 G HN 0.794 nan 8.290 nan 0.000 0.508 150 V N 1.961 121.941 119.914 0.110 0.000 2.406 150 V HA 0.616 4.735 4.120 -0.000 0.000 0.272 150 V C 1.097 177.193 176.094 0.003 0.000 1.043 150 V CA 0.210 62.526 62.300 0.027 0.000 0.915 150 V CB 1.158 32.980 31.823 -0.002 0.000 0.988 150 V HN 0.707 nan 8.190 nan 0.000 0.466 151 T N 2.966 117.479 114.554 -0.069 0.000 2.918 151 T HA 0.798 5.148 4.350 -0.000 0.000 0.283 151 T C -0.651 174.011 174.700 -0.063 0.000 1.001 151 T CA -0.484 61.536 62.100 -0.133 0.000 1.041 151 T CB 1.338 70.133 68.868 -0.121 0.000 1.028 151 T HN 0.501 nan 8.240 nan 0.000 0.511 152 F N -0.749 119.234 119.950 0.056 0.000 2.613 152 F HA 0.881 5.408 4.527 -0.000 0.000 0.310 152 F C -0.522 175.433 175.800 0.258 0.000 1.085 152 F CA -1.497 56.594 58.000 0.151 0.000 0.945 152 F CB 1.841 41.009 39.000 0.281 0.000 1.298 152 F HN 0.996 nan 8.300 nan 0.000 0.455 153 R N 1.161 121.946 120.500 0.476 0.000 2.663 153 R HA 0.452 4.791 4.340 -0.000 0.000 0.267 153 R C -1.983 174.105 176.300 -0.353 0.000 1.038 153 R CA -1.155 55.058 56.100 0.189 0.000 0.886 153 R CB 2.043 32.373 30.300 0.050 0.000 1.249 153 R HN 0.809 nan 8.270 nan 0.000 0.463 154 K N 2.136 122.226 120.400 -0.517 0.000 2.276 154 K HA 0.164 4.483 4.320 -0.000 0.000 0.283 154 K C -1.098 175.317 176.600 -0.308 0.000 1.044 154 K CA -0.457 55.321 56.287 -0.849 0.000 0.944 154 K CB 0.576 32.845 32.500 -0.385 0.000 1.012 154 K HN 0.516 nan 8.250 nan 0.000 0.472 155 F N 5.987 125.726 119.950 -0.352 0.000 2.427 155 F HA 0.279 4.806 4.527 -0.000 0.000 0.352 155 F C -0.389 175.347 175.800 -0.106 0.000 1.100 155 F CA -0.753 57.161 58.000 -0.144 0.000 1.191 155 F CB 0.510 39.488 39.000 -0.036 0.000 1.128 155 F HN 0.281 nan 8.300 nan 0.000 0.533 156 I N 8.196 128.255 120.570 -0.852 0.000 2.359 156 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 156 I C -2.268 173.217 176.117 -1.053 0.000 1.018 156 I CA -2.455 58.427 61.300 -0.696 0.000 1.173 156 I CB 0.787 38.559 38.000 -0.381 0.000 1.326 156 I HN 0.428 nan 8.210 nan 0.000 0.462 157 P HA 0.184 nan 4.420 nan 0.000 0.271 157 P C 0.737 177.853 177.300 -0.306 0.000 1.216 157 P CA -0.326 62.456 63.100 -0.530 0.000 0.776 157 P CB 1.287 32.898 31.700 -0.148 0.000 0.881 158 K N 0.961 121.237 120.400 -0.206 0.000 2.288 158 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 158 K C -0.003 176.529 176.600 -0.114 0.000 1.048 158 K CA 0.840 57.036 56.287 -0.152 0.000 0.956 158 K CB -0.021 32.402 32.500 -0.128 0.000 0.746 158 K HN 0.731 nan 8.250 nan 0.000 0.461 159 C N -2.951 116.293 119.300 -0.093 0.000 3.318 159 C HA 0.402 4.861 4.460 -0.000 0.000 0.322 159 C C 1.245 176.194 174.990 -0.069 0.000 1.398 159 C CA -0.540 58.432 59.018 -0.076 0.000 1.339 159 C CB 1.339 29.040 27.740 -0.064 0.000 1.668 159 C HN 0.182 nan 8.230 nan 0.000 0.462 160 S N -0.254 115.408 115.700 -0.062 0.000 2.501 160 S HA 0.225 4.695 4.470 -0.000 0.000 0.220 160 S C 0.219 174.782 174.600 -0.061 0.000 0.997 160 S CA 0.329 58.492 58.200 -0.062 0.000 0.919 160 S CB -0.270 62.902 63.200 -0.047 0.000 0.778 160 S HN 0.824 nan 8.310 nan 0.000 0.523 161 K N 0.135 120.504 120.400 -0.052 0.000 2.502 161 K HA 0.672 4.992 4.320 -0.000 0.000 0.257 161 K C -1.653 174.923 176.600 -0.041 0.000 0.938 161 K CA -0.516 55.745 56.287 -0.044 0.000 0.819 161 K CB 2.292 34.773 32.500 -0.032 0.000 1.333 161 K HN 0.114 nan 8.250 nan 0.000 0.434 162 I N 2.127 122.675 120.570 -0.036 0.000 2.499 162 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 162 I C -0.942 175.154 176.117 -0.034 0.000 1.048 162 I CA -1.174 60.108 61.300 -0.030 0.000 1.062 162 I CB 2.106 40.094 38.000 -0.020 0.000 1.238 162 I HN 0.181 nan 8.210 nan 0.000 0.426 163 V N 7.018 126.909 119.914 -0.039 0.000 2.427 163 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 163 V C 0.029 176.078 176.094 -0.075 0.000 1.034 163 V CA -0.458 61.807 62.300 -0.058 0.000 0.893 163 V CB 1.860 33.650 31.823 -0.054 0.000 0.982 163 V HN 0.456 nan 8.190 nan 0.000 0.452 164 I N 3.999 124.494 120.570 -0.125 0.000 2.339 164 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 164 I C -0.691 175.247 176.117 -0.298 0.000 0.994 164 I CA -0.184 61.006 61.300 -0.183 0.000 1.191 164 I CB 1.590 39.464 38.000 -0.211 0.000 1.343 164 I HN 0.518 nan 8.210 nan 0.000 0.458 165 D N 6.038 126.307 120.400 -0.218 0.000 2.471 165 D HA 0.280 4.919 4.640 -0.000 0.000 0.245 165 D C 0.498 176.750 176.300 -0.080 0.000 1.116 165 D CA -0.385 53.504 54.000 -0.186 0.000 0.853 165 D CB 0.954 41.709 40.800 -0.075 0.000 1.123 165 D HN 0.345 nan 8.370 nan 0.000 0.540 166 F N 0.949 120.904 119.950 0.009 0.000 2.365 166 F HA -0.088 4.438 4.527 -0.000 0.000 0.300 166 F C 1.594 177.398 175.800 0.007 0.000 1.090 166 F CA 0.207 58.212 58.000 0.008 0.000 1.408 166 F CB 0.412 39.416 39.000 0.007 0.000 1.060 166 F HN 0.259 nan 8.300 nan 0.000 0.534 167 D N -0.472 120.023 120.400 0.159 0.000 2.347 167 D HA -0.093 4.547 4.640 -0.000 0.000 0.213 167 D C 2.251 178.589 176.300 0.064 0.000 0.985 167 D CA 0.986 55.042 54.000 0.094 0.000 0.879 167 D CB -0.283 40.554 40.800 0.061 0.000 0.919 167 D HN 0.211 nan 8.370 nan 0.000 0.526 168 S N 0.214 115.950 115.700 0.060 0.000 2.442 168 S HA -0.143 4.326 4.470 -0.000 0.000 0.236 168 S C 1.894 176.520 174.600 0.042 0.000 1.007 168 S CA 0.225 58.449 58.200 0.040 0.000 0.965 168 S CB -0.228 62.990 63.200 0.030 0.000 0.773 168 S HN 0.157 nan 8.310 nan 0.000 0.504 169 I N 2.374 122.978 120.570 0.058 0.000 2.546 169 I HA 0.064 4.234 4.170 -0.000 0.000 0.255 169 I C 0.504 176.641 176.117 0.033 0.000 1.163 169 I CA 0.102 61.430 61.300 0.046 0.000 1.457 169 I CB -0.564 37.468 38.000 0.053 0.000 1.092 169 I HN 0.213 nan 8.210 nan 0.000 0.434 170 N N 0.000 118.721 118.700 0.036 0.000 1.763 170 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 170 N CA 0.000 53.066 53.050 0.026 0.000 0.885 170 N CB 0.000 38.504 38.487 0.028 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667