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 2q9p_1_A DATA FIRST_RESID 10 DATA SEQUENCE RTYDGDGYKK RAACLCFRSE SEEEVLLVSS SRHPDRWIVP GGGMEPEEEP DATA SEQUENCE SVAAVREVCE EAGVKGTLGR LVGIFENQER KHRTYVYVLI VTEVLEDWED DATA SEQUENCE SVNIGRKREW FKIEDAIKVL QYHKPVQASY FE 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.224 176.300 -0.127 0.000 0.893 10 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 10 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 11 T N -1.298 113.035 114.554 -0.368 0.000 2.916 11 T HA 0.775 5.111 4.350 -0.024 0.000 0.292 11 T C -1.155 173.221 174.700 -0.540 0.000 1.055 11 T CA -0.775 61.184 62.100 -0.235 0.000 1.009 11 T CB 1.546 70.372 68.868 -0.070 0.000 1.118 11 T HN 0.431 nan 8.240 nan 0.000 0.497 12 Y N -0.469 119.873 120.300 0.070 0.000 2.534 12 Y HA 0.474 5.010 4.550 -0.023 0.000 0.345 12 Y C -0.067 175.891 175.900 0.098 0.000 1.031 12 Y CA -1.178 56.979 58.100 0.096 0.000 1.022 12 Y CB 1.746 40.256 38.460 0.084 0.000 1.292 12 Y HN 0.653 nan 8.280 nan 0.000 0.459 13 D N 0.420 120.982 120.400 0.270 0.000 2.398 13 D HA 0.108 4.734 4.640 -0.024 0.000 0.247 13 D C 1.230 177.638 176.300 0.180 0.000 1.227 13 D CA 0.459 54.573 54.000 0.190 0.000 0.980 13 D CB 1.144 42.036 40.800 0.153 0.000 1.106 13 D HN 0.911 nan 8.370 nan 0.000 0.493 14 G N 0.176 109.046 108.800 0.117 0.000 2.470 14 G HA2 -0.230 3.716 3.960 -0.024 0.000 0.220 14 G HA3 -0.230 3.716 3.960 -0.024 0.000 0.220 14 G C 0.824 175.782 174.900 0.097 0.000 1.121 14 G CA 0.739 45.893 45.100 0.091 0.000 0.766 14 G HN 0.517 nan 8.290 nan 0.000 0.553 15 D N -0.877 119.598 120.400 0.125 0.000 2.328 15 D HA 0.215 4.841 4.640 -0.024 0.000 0.226 15 D C 1.667 178.123 176.300 0.260 0.000 1.066 15 D CA 0.485 54.584 54.000 0.165 0.000 0.861 15 D CB -0.497 40.382 40.800 0.131 0.000 0.912 15 D HN 0.435 nan 8.370 nan 0.000 0.521 16 G N -0.509 108.437 108.800 0.244 0.000 2.176 16 G HA2 -0.300 3.645 3.960 -0.024 0.000 0.253 16 G HA3 -0.300 3.645 3.960 -0.024 0.000 0.253 16 G C -0.286 174.819 174.900 0.341 0.000 0.979 16 G CA -0.060 45.158 45.100 0.197 0.000 0.641 16 G HN 0.337 nan 8.290 nan 0.000 0.530 17 Y N 1.080 121.505 120.300 0.209 0.000 2.442 17 Y HA 0.409 4.943 4.550 -0.026 0.000 0.330 17 Y C 1.135 177.200 175.900 0.275 0.000 1.129 17 Y CA -0.108 58.125 58.100 0.221 0.000 1.365 17 Y CB 0.756 39.302 38.460 0.144 0.000 1.233 17 Y HN 0.196 nan 8.280 nan 0.000 0.529 18 K N 4.020 124.618 120.400 0.329 0.000 2.448 18 K HA 0.047 4.353 4.320 -0.024 0.000 0.278 18 K C -0.613 176.031 176.600 0.073 0.000 1.009 18 K CA -0.219 56.066 56.287 -0.002 0.000 0.995 18 K CB 0.339 32.823 32.500 -0.026 0.000 0.917 18 K HN 0.583 nan 8.250 nan 0.000 0.481 19 K N 4.715 125.078 120.400 -0.061 0.000 2.258 19 K HA 0.237 4.543 4.320 -0.024 0.000 0.284 19 K C -0.342 176.261 176.600 0.005 0.000 1.051 19 K CA -0.249 56.058 56.287 0.034 0.000 0.923 19 K CB 1.230 33.737 32.500 0.012 0.000 1.046 19 K HN 0.517 nan 8.250 nan 0.000 0.474 20 R N 0.961 121.508 120.500 0.078 0.000 2.836 20 R HA 0.745 5.070 4.340 -0.024 0.000 0.269 20 R C -1.310 175.056 176.300 0.110 0.000 1.010 20 R CA -1.095 55.028 56.100 0.039 0.000 0.930 20 R CB 2.106 32.391 30.300 -0.025 0.000 1.218 20 R HN 0.628 nan 8.270 nan 0.000 0.473 21 A N 0.485 123.347 122.820 0.071 0.000 2.539 21 A HA 0.903 5.209 4.320 -0.024 0.000 0.296 21 A C -1.676 175.951 177.584 0.073 0.000 1.073 21 A CA -0.468 51.641 52.037 0.120 0.000 0.700 21 A CB 2.133 21.208 19.000 0.125 0.000 1.296 21 A HN 0.781 nan 8.150 nan 0.000 0.405 22 A N -0.131 122.738 122.820 0.082 0.000 2.606 22 A HA 0.717 5.023 4.320 -0.024 0.000 0.293 22 A C -0.948 176.655 177.584 0.032 0.000 1.082 22 A CA -0.407 51.647 52.037 0.028 0.000 0.685 22 A CB 0.907 19.906 19.000 -0.002 0.000 1.284 22 A HN 1.496 nan 8.150 nan 0.000 0.408 23 C N 0.712 120.009 119.300 -0.005 0.000 2.507 23 C HA 0.631 5.077 4.460 -0.024 0.000 0.319 23 C C -0.106 174.811 174.990 -0.122 0.000 1.208 23 C CA -0.639 58.361 59.018 -0.030 0.000 1.619 23 C CB 0.851 28.582 27.740 -0.015 0.000 2.230 23 C HN 0.725 nan 8.230 nan 0.000 0.492 24 L N 2.074 123.161 121.223 -0.226 0.000 2.363 24 L HA 0.228 4.554 4.340 -0.024 0.000 0.286 24 L C -0.344 176.168 176.870 -0.597 0.000 1.106 24 L CA 0.093 54.651 54.840 -0.470 0.000 0.859 24 L CB -0.088 41.609 42.059 -0.603 0.000 1.223 24 L HN 0.731 nan 8.230 nan 0.000 0.446 25 C N 4.329 123.387 119.300 -0.403 0.000 2.192 25 C HA 0.392 4.838 4.460 -0.024 0.000 0.337 25 C C 0.362 175.325 174.990 -0.045 0.000 1.103 25 C CA -0.743 58.175 59.018 -0.166 0.000 1.581 25 C CB -1.465 26.216 27.740 -0.099 0.000 2.070 25 C HN 0.395 nan 8.230 nan 0.000 0.485 26 F N 1.546 121.652 119.950 0.259 0.000 2.377 26 F HA 0.417 4.920 4.527 -0.039 0.000 0.328 26 F C 1.644 177.570 175.800 0.209 0.000 1.094 26 F CA -0.828 57.336 58.000 0.272 0.000 1.093 26 F CB 0.638 39.731 39.000 0.155 0.000 1.214 26 F HN 0.449 nan 8.300 nan 0.000 0.518 27 R N 0.259 120.877 120.500 0.197 0.000 2.115 27 R HA -0.022 4.304 4.340 -0.024 0.000 0.230 27 R C 0.083 176.327 176.300 -0.094 0.000 1.111 27 R CA 1.261 57.178 56.100 -0.306 0.000 0.976 27 R CB 0.113 29.903 30.300 -0.850 0.000 0.870 27 R HN 0.782 nan 8.270 nan 0.000 0.445 28 S N -1.909 113.798 115.700 0.010 0.000 2.643 28 S HA 0.164 4.620 4.470 -0.024 0.000 0.270 28 S C -0.234 174.375 174.600 0.014 0.000 1.166 28 S CA -0.937 57.261 58.200 -0.005 0.000 0.815 28 S CB 1.401 64.562 63.200 -0.064 0.000 1.139 28 S HN 0.064 nan 8.310 nan 0.000 0.472 29 E N 1.213 121.407 120.200 -0.009 0.000 2.418 29 E HA 0.018 4.354 4.350 -0.024 0.000 0.197 29 E C 1.788 178.340 176.600 -0.080 0.000 1.026 29 E CA 1.124 57.510 56.400 -0.023 0.000 0.862 29 E CB -0.348 29.346 29.700 -0.011 0.000 0.799 29 E HN 0.676 nan 8.360 nan 0.000 0.518 30 S N 0.539 116.185 115.700 -0.091 0.000 2.489 30 S HA -0.109 4.347 4.470 -0.024 0.000 0.228 30 S C 0.453 174.932 174.600 -0.202 0.000 0.995 30 S CA 0.266 58.398 58.200 -0.114 0.000 0.934 30 S CB -0.356 62.794 63.200 -0.084 0.000 0.771 30 S HN 0.276 nan 8.310 nan 0.000 0.522 31 E N 0.329 120.347 120.200 -0.304 0.000 2.320 31 E HA -0.225 4.111 4.350 -0.024 0.000 0.234 31 E C 0.235 176.613 176.600 -0.371 0.000 1.183 31 E CA 0.855 56.815 56.400 -0.735 0.000 0.713 31 E CB -1.702 27.310 29.700 -1.147 0.000 1.226 31 E HN 0.774 nan 8.360 nan 0.000 0.382 32 E N 0.110 120.246 120.200 -0.105 0.000 2.340 32 E HA 0.085 4.420 4.350 -0.024 0.000 0.198 32 E C 0.282 176.944 176.600 0.102 0.000 0.961 32 E CA 0.384 56.780 56.400 -0.007 0.000 0.905 32 E CB 0.486 30.163 29.700 -0.038 0.000 0.884 32 E HN 0.211 nan 8.360 nan 0.000 0.491 33 E N 0.929 121.238 120.200 0.182 0.000 2.256 33 E HA 0.389 4.724 4.350 -0.024 0.000 0.268 33 E C -1.642 175.283 176.600 0.541 0.000 0.877 33 E CA -0.444 56.107 56.400 0.251 0.000 0.757 33 E CB 3.186 32.898 29.700 0.019 0.000 1.183 33 E HN -0.140 nan 8.360 nan 0.000 0.418 34 V N 3.834 124.093 119.914 0.575 0.000 2.823 34 V HA 0.414 4.519 4.120 -0.024 0.000 0.312 34 V C -1.328 174.999 176.094 0.389 0.000 1.072 34 V CA -0.835 61.754 62.300 0.482 0.000 0.937 34 V CB 2.018 34.034 31.823 0.320 0.000 1.013 34 V HN 0.527 nan 8.190 nan 0.000 0.430 35 L N 6.660 127.918 121.223 0.060 0.000 2.257 35 L HA 0.561 4.887 4.340 -0.024 0.000 0.290 35 L C -0.518 176.265 176.870 -0.146 0.000 1.044 35 L CA 0.369 54.998 54.840 -0.351 0.000 0.810 35 L CB 0.690 42.257 42.059 -0.820 0.000 1.193 35 L HN 0.594 nan 8.230 nan 0.000 0.425 36 L N 5.391 126.571 121.223 -0.071 0.000 2.387 36 L HA 0.739 5.065 4.340 -0.024 0.000 0.266 36 L C -0.163 176.804 176.870 0.163 0.000 1.059 36 L CA -1.082 53.755 54.840 -0.005 0.000 0.801 36 L CB 1.674 43.624 42.059 -0.181 0.000 1.223 36 L HN 0.466 nan 8.230 nan 0.000 0.456 37 V N -1.957 118.142 119.914 0.307 0.000 2.960 37 V HA 0.671 4.777 4.120 -0.024 0.000 0.315 37 V C 0.030 176.387 176.094 0.437 0.000 1.087 37 V CA -0.768 61.767 62.300 0.391 0.000 0.982 37 V CB 1.745 33.691 31.823 0.204 0.000 1.039 37 V HN 0.850 nan 8.190 nan 0.000 0.437 38 S N 1.584 117.411 115.700 0.212 0.000 2.580 38 S HA 0.414 4.870 4.470 -0.024 0.000 0.274 38 S C 0.397 174.969 174.600 -0.048 0.000 1.329 38 S CA 0.214 58.320 58.200 -0.157 0.000 1.036 38 S CB 1.102 64.105 63.200 -0.328 0.000 0.919 38 S HN 1.741 nan 8.310 nan 0.000 0.515 39 S N 1.499 117.144 115.700 -0.090 0.000 2.552 39 S HA 0.074 4.529 4.470 -0.024 0.000 0.289 39 S C 1.505 176.071 174.600 -0.057 0.000 1.304 39 S CA -0.121 58.054 58.200 -0.040 0.000 1.063 39 S CB 0.024 63.208 63.200 -0.027 0.000 0.848 39 S HN 1.048 nan 8.310 nan 0.000 0.499 40 S N 4.916 120.591 115.700 -0.040 0.000 2.383 40 S HA -0.095 4.361 4.470 -0.024 0.000 0.227 40 S C 1.863 176.393 174.600 -0.116 0.000 1.026 40 S CA 0.689 58.852 58.200 -0.062 0.000 0.981 40 S CB -0.431 62.745 63.200 -0.041 0.000 0.818 40 S HN 0.742 nan 8.310 nan 0.000 0.472 41 R N 1.418 121.833 120.500 -0.142 0.000 2.073 41 R HA 0.129 4.455 4.340 -0.024 0.000 0.229 41 R C -0.091 175.857 176.300 -0.586 0.000 1.120 41 R CA 1.290 57.190 56.100 -0.334 0.000 0.967 41 R CB -0.399 29.739 30.300 -0.271 0.000 0.862 41 R HN 0.657 nan 8.270 nan 0.000 0.436 42 H N -1.247 117.757 119.070 -0.110 0.000 2.716 42 H HA 0.260 4.803 4.556 -0.023 0.000 0.260 42 H C -2.080 173.154 175.328 -0.157 0.000 1.280 42 H CA -1.881 54.091 56.048 -0.127 0.000 1.506 42 H CB 1.774 31.442 29.762 -0.158 0.000 1.514 42 H HN 0.080 nan 8.280 nan 0.000 0.502 43 P HA -0.159 nan 4.420 nan 0.000 0.228 43 P C 0.953 178.102 177.300 -0.252 0.000 1.151 43 P CA 0.994 63.997 63.100 -0.162 0.000 0.770 43 P CB 0.313 31.937 31.700 -0.126 0.000 0.786 44 D N -1.331 118.965 120.400 -0.175 0.000 2.349 44 D HA -0.045 4.581 4.640 -0.024 0.000 0.224 44 D C 0.513 176.637 176.300 -0.293 0.000 1.029 44 D CA 0.312 54.191 54.000 -0.202 0.000 0.879 44 D CB -0.075 40.681 40.800 -0.073 0.000 0.906 44 D HN 0.194 nan 8.370 nan 0.000 0.528 45 R N -0.856 119.450 120.500 -0.324 0.000 2.787 45 R HA 0.588 4.914 4.340 -0.024 0.000 0.271 45 R C -0.945 175.078 176.300 -0.462 0.000 0.993 45 R CA -0.832 55.110 56.100 -0.263 0.000 0.993 45 R CB 1.184 31.452 30.300 -0.054 0.000 1.155 45 R HN -0.007 nan 8.270 nan 0.000 0.486 46 W N 2.465 123.783 121.300 0.030 0.000 2.627 46 W HA 0.592 5.240 4.660 -0.021 0.000 0.339 46 W C 0.122 176.611 176.519 -0.049 0.000 1.058 46 W CA -0.663 56.664 57.345 -0.030 0.000 1.223 46 W CB 1.159 30.524 29.460 -0.159 0.000 1.389 46 W HN 0.439 nan 8.180 nan 0.000 0.541 47 I N -1.012 119.696 120.570 0.230 0.000 3.145 47 I HA 0.746 4.901 4.170 -0.024 0.000 0.313 47 I C -1.061 175.117 176.117 0.102 0.000 1.122 47 I CA -1.544 59.825 61.300 0.115 0.000 0.987 47 I CB 1.591 39.640 38.000 0.081 0.000 1.236 47 I HN 0.006 nan 8.210 nan 0.000 0.453 48 V N 3.835 123.792 119.914 0.072 0.000 2.432 48 V HA 0.307 4.413 4.120 -0.024 0.000 0.271 48 V C -1.919 174.225 176.094 0.085 0.000 1.046 48 V CA -1.258 61.100 62.300 0.096 0.000 0.945 48 V CB 0.624 32.545 31.823 0.163 0.000 0.992 48 V HN 0.650 nan 8.190 nan 0.000 0.471 49 P HA 0.426 nan 4.420 nan 0.000 0.271 49 P C 0.005 177.326 177.300 0.035 0.000 1.216 49 P CA 0.414 63.538 63.100 0.040 0.000 0.776 49 P CB 1.336 33.040 31.700 0.007 0.000 0.881 50 G N 0.123 108.941 108.800 0.030 0.000 2.338 50 G HA2 0.563 4.509 3.960 -0.024 0.000 0.295 50 G HA3 0.563 4.509 3.960 -0.024 0.000 0.295 50 G C -1.167 173.734 174.900 0.001 0.000 1.461 50 G CA 0.004 45.116 45.100 0.020 0.000 0.817 50 G HN 0.773 nan 8.290 nan 0.000 0.556 51 G N -1.718 107.075 108.800 -0.012 0.000 2.428 51 G HA2 0.718 4.663 3.960 -0.024 0.000 0.305 51 G HA3 0.718 4.663 3.960 -0.024 0.000 0.305 51 G C 0.013 174.887 174.900 -0.043 0.000 1.260 51 G CA 0.414 45.493 45.100 -0.035 0.000 0.853 51 G HN 1.711 nan 8.290 nan 0.000 0.480 52 G N -0.262 108.505 108.800 -0.055 0.000 2.442 52 G HA2 0.490 4.435 3.960 -0.024 0.000 0.249 52 G HA3 0.490 4.435 3.960 -0.024 0.000 0.249 52 G C 0.377 175.242 174.900 -0.058 0.000 1.263 52 G CA -0.356 44.702 45.100 -0.070 0.000 0.846 52 G HN 0.548 nan 8.290 nan 0.000 0.555 53 M N 1.602 121.165 119.600 -0.062 0.000 2.228 53 M HA 0.153 4.619 4.480 -0.024 0.000 0.351 53 M C 0.472 176.735 176.300 -0.061 0.000 1.233 53 M CA 0.353 55.617 55.300 -0.061 0.000 1.129 53 M CB 0.825 33.383 32.600 -0.069 0.000 1.604 53 M HN 0.533 nan 8.290 nan 0.000 0.457 54 E N 3.028 123.199 120.200 -0.047 0.000 2.345 54 E HA 0.255 4.590 4.350 -0.024 0.000 0.259 54 E C -2.314 174.269 176.600 -0.028 0.000 1.117 54 E CA -1.789 54.590 56.400 -0.034 0.000 0.913 54 E CB 0.079 29.763 29.700 -0.026 0.000 1.057 54 E HN 0.333 nan 8.360 nan 0.000 0.432 55 P HA -0.086 nan 4.420 nan 0.000 0.262 55 P C -0.681 176.612 177.300 -0.011 0.000 1.182 55 P CA 0.762 63.860 63.100 -0.003 0.000 0.761 55 P CB 0.286 31.991 31.700 0.009 0.000 0.795 56 E N -1.208 118.986 120.200 -0.011 0.000 3.547 56 E HA -0.293 4.043 4.350 -0.024 0.000 0.300 56 E C 0.163 176.744 176.600 -0.031 0.000 0.857 56 E CA 0.753 57.142 56.400 -0.017 0.000 1.039 56 E CB -1.098 28.596 29.700 -0.010 0.000 1.524 56 E HN 0.626 nan 8.360 nan 0.000 0.457 57 E N 1.461 121.637 120.200 -0.041 0.000 2.259 57 E HA 0.120 4.456 4.350 -0.024 0.000 0.281 57 E C -0.258 176.294 176.600 -0.080 0.000 1.037 57 E CA -0.120 56.246 56.400 -0.055 0.000 0.854 57 E CB 0.646 30.313 29.700 -0.054 0.000 1.051 57 E HN 0.093 nan 8.360 nan 0.000 0.409 58 E N 4.922 125.071 120.200 -0.084 0.000 2.415 58 E HA -0.038 4.298 4.350 -0.024 0.000 0.262 58 E C -1.608 174.901 176.600 -0.152 0.000 1.038 58 E CA -1.339 54.995 56.400 -0.110 0.000 0.921 58 E CB 0.699 30.342 29.700 -0.094 0.000 0.950 58 E HN 0.471 nan 8.360 nan 0.000 0.438 59 P HA -0.204 nan 4.420 nan 0.000 0.216 59 P C 1.305 178.522 177.300 -0.140 0.000 1.153 59 P CA 1.374 64.334 63.100 -0.234 0.000 0.848 59 P CB 0.060 31.374 31.700 -0.643 0.000 0.787 60 S N -0.787 114.741 115.700 -0.286 0.000 2.399 60 S HA -0.109 4.347 4.470 -0.024 0.000 0.231 60 S C 2.029 176.401 174.600 -0.381 0.000 1.022 60 S CA 1.416 59.197 58.200 -0.697 0.000 0.983 60 S CB -1.765 61.045 63.200 -0.651 0.000 0.803 60 S HN -0.025 nan 8.310 nan 0.000 0.480 61 V N 2.388 122.170 119.914 -0.221 0.000 2.379 61 V HA -0.010 4.095 4.120 -0.024 0.000 0.245 61 V C 3.147 179.170 176.094 -0.118 0.000 1.044 61 V CA 1.461 63.674 62.300 -0.146 0.000 1.036 61 V CB -1.460 30.300 31.823 -0.105 0.000 0.664 61 V HN 0.652 nan 8.190 nan 0.000 0.453 62 A N 0.160 122.915 122.820 -0.108 0.000 1.902 62 A HA -0.141 4.165 4.320 -0.024 0.000 0.217 62 A C 2.431 179.981 177.584 -0.057 0.000 1.181 62 A CA 2.151 54.145 52.037 -0.072 0.000 0.623 62 A CB -0.794 18.168 19.000 -0.062 0.000 0.818 62 A HN 0.558 nan 8.150 nan 0.000 0.443 63 A N -0.505 122.273 122.820 -0.070 0.000 1.865 63 A HA -0.073 4.232 4.320 -0.024 0.000 0.217 63 A C 2.236 179.785 177.584 -0.058 0.000 1.191 63 A CA 1.993 54.010 52.037 -0.033 0.000 0.623 63 A CB -1.137 17.841 19.000 -0.036 0.000 0.826 63 A HN 0.455 nan 8.150 nan 0.000 0.444 64 V N 0.124 119.975 119.914 -0.105 0.000 2.407 64 V HA -0.259 3.846 4.120 -0.024 0.000 0.248 64 V C 2.687 178.748 176.094 -0.054 0.000 1.055 64 V CA 2.362 64.612 62.300 -0.083 0.000 1.049 64 V CB -0.845 30.916 31.823 -0.104 0.000 0.662 64 V HN 0.679 nan 8.190 nan 0.000 0.455 65 R N -0.133 120.337 120.500 -0.051 0.000 2.066 65 R HA -0.136 4.190 4.340 -0.024 0.000 0.232 65 R C 2.322 178.613 176.300 -0.015 0.000 1.131 65 R CA 1.472 57.554 56.100 -0.030 0.000 0.955 65 R CB -0.165 30.116 30.300 -0.031 0.000 0.851 65 R HN 0.465 nan 8.270 nan 0.000 0.432 66 E N 0.264 120.454 120.200 -0.017 0.000 2.106 66 E HA -0.131 4.205 4.350 -0.024 0.000 0.192 66 E C 2.070 178.670 176.600 -0.000 0.000 0.984 66 E CA 1.139 57.538 56.400 -0.002 0.000 0.806 66 E CB -0.062 29.637 29.700 -0.003 0.000 0.750 66 E HN 0.211 nan 8.360 nan 0.000 0.458 67 V N 1.073 120.974 119.914 -0.021 0.000 2.343 67 V HA -0.282 3.824 4.120 -0.024 0.000 0.247 67 V C 2.636 178.694 176.094 -0.060 0.000 1.051 67 V CA 1.704 63.978 62.300 -0.045 0.000 1.036 67 V CB -0.571 31.217 31.823 -0.057 0.000 0.654 67 V HN 0.427 nan 8.190 nan 0.000 0.451 68 C N 0.435 119.713 119.300 -0.037 0.000 2.432 68 C HA -0.174 4.272 4.460 -0.024 0.000 0.277 68 C C 2.676 177.692 174.990 0.043 0.000 1.249 68 C CA 1.671 60.675 59.018 -0.023 0.000 1.725 68 C CB -0.939 26.798 27.740 -0.006 0.000 2.028 68 C HN 0.679 nan 8.230 nan 0.000 0.477 69 E N 0.150 120.392 120.200 0.070 0.000 2.051 69 E HA -0.188 4.148 4.350 -0.024 0.000 0.192 69 E C 2.215 178.966 176.600 0.252 0.000 0.991 69 E CA 1.631 58.114 56.400 0.137 0.000 0.799 69 E CB -0.200 29.547 29.700 0.078 0.000 0.748 69 E HN 0.734 nan 8.360 nan 0.000 0.449 70 E N -0.114 120.185 120.200 0.165 0.000 2.140 70 E HA 0.014 4.350 4.350 -0.024 0.000 0.191 70 E C 1.698 178.454 176.600 0.259 0.000 0.973 70 E CA 0.757 57.286 56.400 0.215 0.000 0.829 70 E CB 0.220 29.984 29.700 0.107 0.000 0.781 70 E HN 0.165 nan 8.360 nan 0.000 0.466 71 A N 0.199 122.960 122.820 -0.099 0.000 2.229 71 A HA 0.367 4.672 4.320 -0.024 0.000 0.211 71 A C 1.578 178.432 177.584 -1.216 0.000 1.193 71 A CA 0.633 52.382 52.037 -0.479 0.000 0.879 71 A CB 0.308 19.119 19.000 -0.314 0.000 0.911 71 A HN 0.252 nan 8.150 nan 0.000 0.492 72 G N -0.179 108.054 108.800 -0.945 0.000 2.246 72 G HA2 -0.018 3.928 3.960 -0.024 0.000 0.273 72 G HA3 -0.018 3.928 3.960 -0.024 0.000 0.273 72 G C 0.217 174.861 174.900 -0.426 0.000 1.055 72 G CA 0.820 45.495 45.100 -0.708 0.000 0.851 72 G HN 1.868 nan 8.290 nan 0.000 0.500 73 V N -4.411 115.325 119.914 -0.297 0.000 3.040 73 V HA 0.993 5.098 4.120 -0.024 0.000 0.312 73 V C -0.249 175.796 176.094 -0.083 0.000 1.115 73 V CA -1.455 60.746 62.300 -0.166 0.000 0.998 73 V CB 2.158 33.888 31.823 -0.155 0.000 1.042 73 V HN 0.340 nan 8.190 nan 0.000 0.433 74 K N 1.212 121.590 120.400 -0.036 0.000 2.480 74 K HA 0.943 5.249 4.320 -0.024 0.000 0.258 74 K C -0.213 176.392 176.600 0.009 0.000 0.990 74 K CA -0.286 55.991 56.287 -0.016 0.000 0.857 74 K CB 2.485 34.980 32.500 -0.009 0.000 1.384 74 K HN 1.356 nan 8.250 nan 0.000 0.446 75 G N -0.265 108.541 108.800 0.010 0.000 2.364 75 G HA2 0.197 4.143 3.960 -0.024 0.000 0.286 75 G HA3 0.197 4.143 3.960 -0.024 0.000 0.286 75 G C -1.532 173.381 174.900 0.021 0.000 1.241 75 G CA -0.593 44.524 45.100 0.028 0.000 0.887 75 G HN 0.342 nan 8.290 nan 0.000 0.484 76 T N 1.298 115.874 114.554 0.036 0.000 2.733 76 T HA 0.472 4.808 4.350 -0.024 0.000 0.294 76 T C -0.079 174.644 174.700 0.038 0.000 0.956 76 T CA -0.150 61.968 62.100 0.031 0.000 0.987 76 T CB 1.269 70.159 68.868 0.037 0.000 0.920 76 T HN 0.539 nan 8.240 nan 0.000 0.470 77 L N 4.390 125.622 121.223 0.013 0.000 2.410 77 L HA 0.559 4.885 4.340 -0.024 0.000 0.273 77 L C 0.761 177.664 176.870 0.054 0.000 1.144 77 L CA 0.602 55.449 54.840 0.010 0.000 0.863 77 L CB 0.058 42.080 42.059 -0.062 0.000 1.140 77 L HN 0.740 nan 8.230 nan 0.000 0.463 78 G N 4.971 113.835 108.800 0.107 0.000 2.857 78 G HA2 0.401 4.347 3.960 -0.024 0.000 0.217 78 G HA3 0.401 4.347 3.960 -0.024 0.000 0.217 78 G C -0.638 174.372 174.900 0.185 0.000 1.357 78 G CA -0.896 44.282 45.100 0.130 0.000 1.033 78 G HN 0.842 nan 8.290 nan 0.000 0.571 79 R N -0.954 119.643 120.500 0.162 0.000 2.738 79 R HA 0.271 4.596 4.340 -0.024 0.000 0.268 79 R C -0.503 175.899 176.300 0.170 0.000 1.062 79 R CA -0.595 55.596 56.100 0.152 0.000 1.158 79 R CB 0.429 30.780 30.300 0.085 0.000 1.046 79 R HN 0.295 nan 8.270 nan 0.000 0.493 80 L N 3.081 124.342 121.223 0.063 0.000 2.369 80 L HA 0.030 4.356 4.340 -0.024 0.000 0.279 80 L C 0.827 177.606 176.870 -0.152 0.000 1.108 80 L CA 0.173 54.850 54.840 -0.272 0.000 0.852 80 L CB 1.295 43.183 42.059 -0.286 0.000 1.169 80 L HN 0.662 nan 8.230 nan 0.000 0.452 81 V N 4.946 124.768 119.914 -0.153 0.000 2.270 81 V HA 0.231 4.337 4.120 -0.024 0.000 0.245 81 V C 1.300 177.363 176.094 -0.052 0.000 1.043 81 V CA 1.449 63.721 62.300 -0.047 0.000 1.014 81 V CB -1.193 30.625 31.823 -0.009 0.000 0.645 81 V HN 1.045 nan 8.190 nan 0.000 0.447 82 G N -1.409 107.329 108.800 -0.103 0.000 2.320 82 G HA2 0.466 4.412 3.960 -0.024 0.000 0.296 82 G HA3 0.466 4.412 3.960 -0.024 0.000 0.296 82 G C -1.861 172.822 174.900 -0.362 0.000 1.306 82 G CA -0.795 44.135 45.100 -0.283 0.000 0.836 82 G HN 0.054 nan 8.290 nan 0.000 0.517 83 I N 0.254 120.467 120.570 -0.594 0.000 2.389 83 I HA 0.520 4.676 4.170 -0.024 0.000 0.288 83 I C -1.187 174.621 176.117 -0.516 0.000 0.999 83 I CA -0.510 60.474 61.300 -0.527 0.000 1.129 83 I CB 1.691 39.282 38.000 -0.682 0.000 1.288 83 I HN 0.264 nan 8.210 nan 0.000 0.444 84 F N 4.087 123.953 119.950 -0.140 0.000 2.477 84 F HA 0.418 4.934 4.527 -0.019 0.000 0.335 84 F C 0.335 176.187 175.800 0.086 0.000 1.130 84 F CA -0.652 57.355 58.000 0.011 0.000 0.948 84 F CB 1.591 40.683 39.000 0.154 0.000 1.154 84 F HN 0.384 nan 8.300 nan 0.000 0.439 85 E N 1.918 122.234 120.200 0.194 0.000 2.266 85 E HA 0.157 4.492 4.350 -0.024 0.000 0.277 85 E C -0.656 176.072 176.600 0.213 0.000 1.018 85 E CA -0.750 55.771 56.400 0.201 0.000 0.840 85 E CB 1.134 30.887 29.700 0.088 0.000 1.082 85 E HN 0.325 nan 8.360 nan 0.000 0.395 86 N N 2.711 121.498 118.700 0.146 0.000 2.546 86 N HA 0.029 4.755 4.740 -0.024 0.000 0.238 86 N C 0.303 175.793 175.510 -0.033 0.000 0.984 86 N CA 0.082 53.114 53.050 -0.031 0.000 0.935 86 N CB 0.979 39.291 38.487 -0.292 0.000 1.122 86 N HN 0.508 nan 8.380 nan 0.000 0.510 87 Q N 1.685 121.517 119.800 0.055 0.000 2.079 87 Q HA -0.167 4.159 4.340 -0.024 0.000 0.200 87 Q C 0.993 176.963 176.000 -0.050 0.000 0.974 87 Q CA 1.307 57.160 55.803 0.084 0.000 0.840 87 Q CB 0.213 29.009 28.738 0.096 0.000 0.898 87 Q HN 0.710 nan 8.270 nan 0.000 0.430 88 E N 0.297 120.458 120.200 -0.066 0.000 2.058 88 E HA -0.178 4.158 4.350 -0.024 0.000 0.194 88 E C 1.567 178.091 176.600 -0.125 0.000 0.997 88 E CA 0.939 57.291 56.400 -0.079 0.000 0.801 88 E CB 0.312 29.977 29.700 -0.058 0.000 0.746 88 E HN 0.065 nan 8.360 nan 0.000 0.450 89 R N 0.065 120.442 120.500 -0.205 0.000 2.362 89 R HA 0.163 4.488 4.340 -0.024 0.000 0.227 89 R C 0.095 176.222 176.300 -0.289 0.000 0.905 89 R CA 0.024 55.991 56.100 -0.220 0.000 1.067 89 R CB 0.237 30.394 30.300 -0.239 0.000 1.078 89 R HN 0.090 nan 8.270 nan 0.000 0.516 90 K N 1.412 121.568 120.400 -0.406 0.000 3.239 90 K HA -0.187 4.119 4.320 -0.024 0.000 0.270 90 K C -0.967 175.443 176.600 -0.317 0.000 1.049 90 K CA 1.047 56.923 56.287 -0.684 0.000 0.769 90 K CB -1.615 30.539 32.500 -0.577 0.000 1.305 90 K HN 0.587 nan 8.250 nan 0.000 0.469 91 H N -1.623 117.493 119.070 0.076 0.000 2.928 91 H HA 0.723 5.263 4.556 -0.026 0.000 0.371 91 H C -0.832 174.710 175.328 0.357 0.000 1.186 91 H CA -1.290 54.902 56.048 0.239 0.000 1.134 91 H CB 1.382 31.219 29.762 0.125 0.000 1.824 91 H HN 0.182 nan 8.280 nan 0.000 0.554 92 R N 1.392 122.190 120.500 0.496 0.000 2.514 92 R HA 0.501 4.827 4.340 -0.024 0.000 0.296 92 R C -1.517 174.947 176.300 0.273 0.000 1.012 92 R CA -0.566 55.733 56.100 0.332 0.000 0.897 92 R CB 1.615 32.035 30.300 0.199 0.000 1.184 92 R HN 0.875 nan 8.270 nan 0.000 0.440 93 T N 4.380 119.086 114.554 0.253 0.000 2.809 93 T HA 0.299 4.634 4.350 -0.024 0.000 0.284 93 T C -0.954 173.836 174.700 0.150 0.000 0.992 93 T CA -0.312 61.917 62.100 0.216 0.000 0.957 93 T CB 0.461 69.449 68.868 0.200 0.000 0.942 93 T HN 0.353 nan 8.240 nan 0.000 0.439 94 Y N 1.905 122.212 120.300 0.012 0.000 2.402 94 Y HA 0.405 4.941 4.550 -0.023 0.000 0.333 94 Y C 0.396 176.199 175.900 -0.161 0.000 1.076 94 Y CA -0.617 57.434 58.100 -0.082 0.000 1.299 94 Y CB 0.753 39.202 38.460 -0.019 0.000 1.197 94 Y HN 0.284 nan 8.280 nan 0.000 0.517 95 V N 5.516 125.305 119.914 -0.208 0.000 2.409 95 V HA 0.301 4.407 4.120 -0.024 0.000 0.291 95 V C -0.846 175.032 176.094 -0.360 0.000 1.020 95 V CA -1.119 60.986 62.300 -0.324 0.000 0.848 95 V CB 0.591 31.991 31.823 -0.706 0.000 0.990 95 V HN 0.562 nan 8.190 nan 0.000 0.430 96 Y N 2.571 122.825 120.300 -0.076 0.000 2.487 96 Y HA 0.587 5.123 4.550 -0.023 0.000 0.337 96 Y C 0.317 176.196 175.900 -0.036 0.000 1.076 96 Y CA -1.018 57.067 58.100 -0.025 0.000 1.115 96 Y CB 1.775 40.234 38.460 -0.002 0.000 1.235 96 Y HN 0.336 nan 8.280 nan 0.000 0.468 97 V N 3.829 123.866 119.914 0.205 0.000 2.555 97 V HA 0.144 4.250 4.120 -0.024 0.000 0.286 97 V C -0.556 175.647 176.094 0.181 0.000 1.044 97 V CA -0.250 62.179 62.300 0.215 0.000 1.026 97 V CB 1.014 33.015 31.823 0.296 0.000 0.981 97 V HN 0.484 nan 8.190 nan 0.000 0.480 98 L N 6.664 127.964 121.223 0.128 0.000 2.376 98 L HA 0.577 4.903 4.340 -0.024 0.000 0.275 98 L C -0.640 176.328 176.870 0.163 0.000 0.987 98 L CA -0.155 54.748 54.840 0.104 0.000 0.828 98 L CB 1.519 43.599 42.059 0.034 0.000 1.249 98 L HN 0.402 nan 8.230 nan 0.000 0.409 99 I N 6.440 127.107 120.570 0.162 0.000 2.301 99 I HA 0.195 4.351 4.170 -0.024 0.000 0.292 99 I C 0.110 176.306 176.117 0.132 0.000 1.046 99 I CA -0.431 60.975 61.300 0.178 0.000 1.282 99 I CB 1.114 39.196 38.000 0.136 0.000 1.409 99 I HN 0.248 nan 8.210 nan 0.000 0.484 100 V N 7.219 127.235 119.914 0.170 0.000 2.485 100 V HA 0.050 4.156 4.120 -0.024 0.000 0.287 100 V C 1.468 177.628 176.094 0.111 0.000 1.022 100 V CA 0.482 62.876 62.300 0.156 0.000 1.067 100 V CB 0.699 32.696 31.823 0.290 0.000 0.967 100 V HN 0.938 nan 8.190 nan 0.000 0.479 101 T N 0.630 115.229 114.554 0.075 0.000 3.003 101 T HA 0.261 4.597 4.350 -0.024 0.000 0.261 101 T C 0.239 174.968 174.700 0.047 0.000 1.003 101 T CA -0.073 62.059 62.100 0.053 0.000 0.917 101 T CB 0.211 69.101 68.868 0.037 0.000 1.084 101 T HN 0.651 nan 8.240 nan 0.000 0.522 102 E N 0.849 121.078 120.200 0.048 0.000 2.278 102 E HA 0.537 4.873 4.350 -0.024 0.000 0.272 102 E C -1.925 174.692 176.600 0.029 0.000 0.890 102 E CA -0.817 55.604 56.400 0.035 0.000 0.770 102 E CB 2.420 32.132 29.700 0.020 0.000 1.212 102 E HN 0.084 nan 8.360 nan 0.000 0.415 103 V N 6.048 125.983 119.914 0.035 0.000 2.350 103 V HA 0.343 4.448 4.120 -0.024 0.000 0.285 103 V C -0.051 176.050 176.094 0.010 0.000 1.014 103 V CA -0.652 61.652 62.300 0.006 0.000 0.831 103 V CB 1.004 32.863 31.823 0.061 0.000 1.000 103 V HN 0.676 nan 8.190 nan 0.000 0.433 104 L N 4.280 125.494 121.223 -0.015 0.000 2.334 104 L HA 0.572 4.898 4.340 -0.024 0.000 0.277 104 L C 0.296 177.261 176.870 0.159 0.000 1.075 104 L CA -0.636 54.243 54.840 0.066 0.000 0.804 104 L CB 1.208 43.316 42.059 0.082 0.000 1.174 104 L HN 0.514 nan 8.230 nan 0.000 0.438 105 E N 1.305 121.620 120.200 0.192 0.000 2.283 105 E HA 0.138 4.474 4.350 -0.024 0.000 0.267 105 E C -0.397 176.380 176.600 0.295 0.000 1.045 105 E CA -0.514 56.050 56.400 0.273 0.000 0.884 105 E CB 0.621 30.419 29.700 0.163 0.000 1.106 105 E HN 0.479 nan 8.360 nan 0.000 0.408 106 D N -0.140 120.410 120.400 0.250 0.000 2.723 106 D HA -0.186 4.439 4.640 -0.024 0.000 0.236 106 D C -0.147 176.195 176.300 0.070 0.000 1.138 106 D CA 0.672 54.695 54.000 0.040 0.000 0.676 106 D CB -1.964 38.850 40.800 0.024 0.000 1.069 106 D HN 0.501 nan 8.370 nan 0.000 0.430 107 W N 0.084 121.386 121.300 0.002 0.000 2.030 107 W HA 0.401 5.047 4.660 -0.023 0.000 0.360 107 W C 1.752 178.269 176.519 -0.004 0.000 1.370 107 W CA -0.345 57.000 57.345 -0.001 0.000 1.433 107 W CB 0.186 29.645 29.460 -0.003 0.000 1.204 107 W HN -0.053 nan 8.180 nan 0.000 0.649 108 E N 0.018 120.302 120.200 0.141 0.000 2.033 108 E HA -0.327 4.009 4.350 -0.024 0.000 0.199 108 E C 1.487 178.008 176.600 -0.131 0.000 1.011 108 E CA 2.401 58.807 56.400 0.009 0.000 0.815 108 E CB -0.169 29.579 29.700 0.081 0.000 0.755 108 E HN 0.579 nan 8.360 nan 0.000 0.451 109 D N -0.584 119.747 120.400 -0.115 0.000 2.277 109 D HA -0.062 4.563 4.640 -0.024 0.000 0.208 109 D C 1.869 177.913 176.300 -0.428 0.000 0.962 109 D CA 0.662 54.566 54.000 -0.159 0.000 0.865 109 D CB -0.200 40.641 40.800 0.069 0.000 0.939 109 D HN 0.065 nan 8.370 nan 0.000 0.510 110 S N -0.366 114.687 115.700 -1.079 0.000 2.356 110 S HA -0.121 4.335 4.470 -0.024 0.000 0.223 110 S C 2.038 176.306 174.600 -0.552 0.000 1.032 110 S CA 1.039 58.578 58.200 -1.102 0.000 1.005 110 S CB -0.193 61.827 63.200 -1.966 0.000 0.867 110 S HN 0.036 nan 8.310 nan 0.000 0.449 111 V N 2.531 122.173 119.914 -0.452 0.000 2.323 111 V HA -0.081 4.024 4.120 -0.024 0.000 0.244 111 V C 2.296 178.281 176.094 -0.182 0.000 1.041 111 V CA 1.893 64.042 62.300 -0.251 0.000 1.025 111 V CB -0.798 30.919 31.823 -0.177 0.000 0.656 111 V HN 0.484 nan 8.190 nan 0.000 0.451 112 N N 0.378 118.977 118.700 -0.170 0.000 2.250 112 N HA 0.044 4.770 4.740 -0.024 0.000 0.181 112 N C 1.487 176.934 175.510 -0.104 0.000 1.017 112 N CA 1.723 54.707 53.050 -0.111 0.000 0.866 112 N CB 0.091 38.529 38.487 -0.081 0.000 0.985 112 N HN 0.707 nan 8.380 nan 0.000 0.429 113 I N -5.468 115.029 120.570 -0.121 0.000 4.225 113 I HA 0.480 4.636 4.170 -0.024 0.000 0.327 113 I C 0.674 176.727 176.117 -0.108 0.000 1.422 113 I CA -0.228 61.014 61.300 -0.097 0.000 1.150 113 I CB 0.474 38.432 38.000 -0.070 0.000 1.192 113 I HN -0.041 nan 8.210 nan 0.000 0.440 114 G N 2.577 111.286 108.800 -0.151 0.000 2.249 114 G HA2 -0.323 3.623 3.960 -0.024 0.000 0.273 114 G HA3 -0.323 3.623 3.960 -0.024 0.000 0.273 114 G C 0.303 175.137 174.900 -0.109 0.000 1.036 114 G CA 0.351 45.361 45.100 -0.149 0.000 0.824 114 G HN 0.636 nan 8.290 nan 0.000 0.504 115 R N 0.006 120.445 120.500 -0.101 0.000 2.537 115 R HA 0.300 4.626 4.340 -0.024 0.000 0.280 115 R C 0.467 176.864 176.300 0.163 0.000 1.058 115 R CA 0.011 56.133 56.100 0.036 0.000 1.057 115 R CB 0.346 30.719 30.300 0.123 0.000 0.973 115 R HN 0.089 nan 8.270 nan 0.000 0.438 116 K N 3.833 124.354 120.400 0.201 0.000 2.106 116 K HA 0.356 4.662 4.320 -0.024 0.000 0.246 116 K C -0.006 176.868 176.600 0.457 0.000 0.987 116 K CA -0.533 55.947 56.287 0.322 0.000 0.904 116 K CB 1.607 34.241 32.500 0.222 0.000 1.071 116 K HN 0.724 nan 8.250 nan 0.000 0.453 117 R N -0.235 120.512 120.500 0.411 0.000 2.774 117 R HA 0.571 4.897 4.340 -0.024 0.000 0.272 117 R C -1.218 175.113 176.300 0.052 0.000 1.000 117 R CA -0.882 55.347 56.100 0.215 0.000 0.906 117 R CB 2.198 32.428 30.300 -0.117 0.000 1.227 117 R HN 0.653 nan 8.270 nan 0.000 0.468 118 E N 1.544 121.630 120.200 -0.191 0.000 2.378 118 E HA 0.228 4.564 4.350 -0.024 0.000 0.283 118 E C -1.768 174.592 176.600 -0.400 0.000 0.979 118 E CA -0.714 55.469 56.400 -0.363 0.000 0.795 118 E CB 1.538 30.912 29.700 -0.543 0.000 1.221 118 E HN 0.529 nan 8.360 nan 0.000 0.428 119 W N 3.506 124.662 121.300 -0.241 0.000 2.315 119 W HA 0.491 5.130 4.660 -0.035 0.000 0.316 119 W C -0.417 175.884 176.519 -0.362 0.000 1.211 119 W CA -0.340 56.914 57.345 -0.152 0.000 1.201 119 W CB 0.683 30.075 29.460 -0.113 0.000 1.184 119 W HN 0.300 nan 8.180 nan 0.000 0.544 120 F N 2.146 122.153 119.950 0.095 0.000 2.556 120 F HA 0.335 4.847 4.527 -0.025 0.000 0.314 120 F C 0.385 176.198 175.800 0.021 0.000 1.106 120 F CA -1.463 56.516 58.000 -0.036 0.000 0.911 120 F CB 1.421 40.315 39.000 -0.178 0.000 1.190 120 F HN 0.067 nan 8.300 nan 0.000 0.448 121 K N 3.294 123.776 120.400 0.138 0.000 2.469 121 K HA 0.051 4.356 4.320 -0.024 0.000 0.274 121 K C 0.915 177.555 176.600 0.066 0.000 0.983 121 K CA -0.285 56.056 56.287 0.090 0.000 0.974 121 K CB 0.609 33.132 32.500 0.038 0.000 0.913 121 K HN 0.493 nan 8.250 nan 0.000 0.493 122 I N 2.931 123.527 120.570 0.043 0.000 2.145 122 I HA -0.351 3.805 4.170 -0.024 0.000 0.244 122 I C 2.454 178.480 176.117 -0.153 0.000 1.075 122 I CA 1.794 63.051 61.300 -0.073 0.000 1.332 122 I CB -1.414 36.612 38.000 0.044 0.000 1.033 122 I HN 0.793 nan 8.210 nan 0.000 0.410 123 E N 0.881 121.048 120.200 -0.055 0.000 2.097 123 E HA -0.269 4.067 4.350 -0.024 0.000 0.196 123 E C 1.408 177.975 176.600 -0.055 0.000 1.000 123 E CA 1.778 58.150 56.400 -0.046 0.000 0.804 123 E CB -0.453 29.242 29.700 -0.010 0.000 0.740 123 E HN 0.485 nan 8.360 nan 0.000 0.454 124 D N 1.186 121.576 120.400 -0.015 0.000 2.162 124 D HA -0.010 4.616 4.640 -0.024 0.000 0.203 124 D C 2.057 178.317 176.300 -0.066 0.000 0.967 124 D CA 1.368 55.393 54.000 0.042 0.000 0.840 124 D CB -0.247 40.651 40.800 0.164 0.000 0.972 124 D HN 0.345 nan 8.370 nan 0.000 0.482 125 A N 1.266 123.963 122.820 -0.205 0.000 1.865 125 A HA -0.174 4.132 4.320 -0.024 0.000 0.217 125 A C 2.369 179.685 177.584 -0.447 0.000 1.191 125 A CA 1.041 52.762 52.037 -0.526 0.000 0.623 125 A CB -0.862 17.732 19.000 -0.677 0.000 0.826 125 A HN 0.171 nan 8.150 nan 0.000 0.444 126 I N -0.474 119.854 120.570 -0.404 0.000 2.208 126 I HA -0.330 3.826 4.170 -0.024 0.000 0.245 126 I C 2.543 178.590 176.117 -0.117 0.000 1.097 126 I CA 1.853 63.019 61.300 -0.224 0.000 1.363 126 I CB -0.312 37.607 38.000 -0.135 0.000 1.051 126 I HN 0.332 nan 8.210 nan 0.000 0.413 127 K N 0.329 120.673 120.400 -0.093 0.000 2.009 127 K HA -0.184 4.122 4.320 -0.024 0.000 0.210 127 K C 2.011 178.601 176.600 -0.016 0.000 1.049 127 K CA 2.054 58.322 56.287 -0.032 0.000 0.929 127 K CB -0.376 32.122 32.500 -0.003 0.000 0.714 127 K HN 0.374 nan 8.250 nan 0.000 0.440 128 V N -0.881 119.001 119.914 -0.053 0.000 2.809 128 V HA -0.085 4.021 4.120 -0.024 0.000 0.256 128 V C 1.806 177.920 176.094 0.033 0.000 1.080 128 V CA 1.242 63.551 62.300 0.015 0.000 1.102 128 V CB -0.610 31.222 31.823 0.015 0.000 0.705 128 V HN 0.174 nan 8.190 nan 0.000 0.475 129 L N -0.398 120.799 121.223 -0.043 0.000 2.313 129 L HA -0.020 4.305 4.340 -0.024 0.000 0.214 129 L C 2.704 179.585 176.870 0.018 0.000 1.119 129 L CA 1.217 56.050 54.840 -0.012 0.000 0.809 129 L CB -0.483 41.536 42.059 -0.068 0.000 0.933 129 L HN 0.365 nan 8.230 nan 0.000 0.449 130 Q N -0.293 119.520 119.800 0.021 0.000 2.096 130 Q HA -0.266 4.060 4.340 -0.024 0.000 0.204 130 Q C 2.036 178.051 176.000 0.024 0.000 0.982 130 Q CA 1.979 57.794 55.803 0.020 0.000 0.850 130 Q CB -0.349 28.408 28.738 0.031 0.000 0.901 130 Q HN 0.505 nan 8.270 nan 0.000 0.422 131 Y N -0.864 119.392 120.300 -0.073 0.000 2.153 131 Y HA -0.168 4.360 4.550 -0.035 0.000 0.289 131 Y C 1.964 177.745 175.900 -0.198 0.000 1.127 131 Y CA 2.052 60.052 58.100 -0.166 0.000 1.131 131 Y CB -0.014 38.290 38.460 -0.261 0.000 0.995 131 Y HN 0.290 nan 8.280 nan 0.000 0.505 132 H N -0.995 118.047 119.070 -0.046 0.000 2.582 132 H HA 0.268 4.810 4.556 -0.023 0.000 0.269 132 H C 0.218 175.495 175.328 -0.086 0.000 0.962 132 H CA 0.585 56.561 56.048 -0.120 0.000 1.230 132 H CB 0.598 30.360 29.762 0.000 0.000 1.445 132 H HN 0.082 nan 8.280 nan 0.000 0.528 133 K N 1.124 121.552 120.400 0.045 0.000 3.206 133 K HA 0.193 4.499 4.320 -0.024 0.000 0.180 133 K C -2.160 174.404 176.600 -0.061 0.000 1.088 133 K CA -1.404 54.878 56.287 -0.007 0.000 0.872 133 K CB 1.685 34.180 32.500 -0.009 0.000 0.976 133 K HN 0.141 nan 8.250 nan 0.000 0.564 134 P HA -0.132 nan 4.420 nan 0.000 0.218 134 P C 1.436 178.700 177.300 -0.059 0.000 1.148 134 P CA 0.802 63.873 63.100 -0.049 0.000 0.822 134 P CB 0.301 31.978 31.700 -0.039 0.000 0.784 135 V N 0.443 120.320 119.914 -0.062 0.000 2.427 135 V HA -0.222 3.883 4.120 -0.024 0.000 0.248 135 V C 2.829 178.699 176.094 -0.374 0.000 1.051 135 V CA 1.727 64.000 62.300 -0.046 0.000 1.048 135 V CB -1.338 30.535 31.823 0.084 0.000 0.666 135 V HN 0.142 nan 8.190 nan 0.000 0.456 136 Q N -0.037 119.405 119.800 -0.598 0.000 2.079 136 Q HA -0.153 4.172 4.340 -0.024 0.000 0.200 136 Q C 2.486 178.106 176.000 -0.633 0.000 0.974 136 Q CA 1.648 56.716 55.803 -1.226 0.000 0.840 136 Q CB -0.427 27.913 28.738 -0.663 0.000 0.898 136 Q HN 0.662 nan 8.270 nan 0.000 0.430 137 A N 1.369 124.062 122.820 -0.212 0.000 1.948 137 A HA -0.246 4.059 4.320 -0.024 0.000 0.220 137 A C 2.252 179.908 177.584 0.121 0.000 1.177 137 A CA 1.997 54.052 52.037 0.029 0.000 0.636 137 A CB -0.767 18.233 19.000 0.001 0.000 0.815 137 A HN 0.479 nan 8.150 nan 0.000 0.449 138 S N -1.556 114.152 115.700 0.014 0.000 2.474 138 S HA -0.152 4.304 4.470 -0.024 0.000 0.235 138 S C 1.772 176.466 174.600 0.157 0.000 0.997 138 S CA 1.089 59.370 58.200 0.133 0.000 0.949 138 S CB -0.732 62.587 63.200 0.198 0.000 0.766 138 S HN 0.516 nan 8.310 nan 0.000 0.517 139 Y N 1.161 121.270 120.300 -0.319 0.000 2.241 139 Y HA -0.016 4.523 4.550 -0.018 0.000 0.286 139 Y C 1.681 177.351 175.900 -0.383 0.000 1.166 139 Y CA 0.053 57.720 58.100 -0.723 0.000 1.203 139 Y CB -1.252 36.639 38.460 -0.948 0.000 0.977 139 Y HN 0.381 nan 8.280 nan 0.000 0.529 140 F N -0.079 119.952 119.950 0.135 0.000 2.797 140 F HA 0.087 4.631 4.527 0.027 0.000 0.302 140 F C 1.281 177.160 175.800 0.131 0.000 1.130 140 F CA -0.352 57.735 58.000 0.145 0.000 1.387 140 F CB -0.385 38.683 39.000 0.114 0.000 1.107 140 F HN -0.037 nan 8.300 nan 0.000 0.577 141 E N 0.000 120.356 120.200 0.261 0.000 2.725 141 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 141 E CA 0.000 56.517 56.400 0.195 0.000 0.976 141 E CB 0.000 29.806 29.700 0.176 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440