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 3km2_1_X DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 2.934 117.492 114.554 0.006 0.000 2.806 2 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 2 T C -0.077 174.627 174.700 0.006 0.000 0.966 2 T CA -0.127 61.977 62.100 0.006 0.000 1.060 2 T CB 0.633 69.504 68.868 0.006 0.000 0.927 2 T HN 0.435 nan 8.240 nan 0.000 0.485 3 K N 3.473 123.877 120.400 0.007 0.000 2.164 3 K HA 0.617 4.937 4.320 -0.000 0.000 0.258 3 K C -0.600 176.003 176.600 0.006 0.000 0.951 3 K CA -0.911 55.379 56.287 0.006 0.000 0.844 3 K CB 2.174 34.677 32.500 0.006 0.000 1.099 3 K HN 0.434 nan 8.250 nan 0.000 0.435 4 K N 0.480 120.883 120.400 0.004 0.000 2.426 4 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 4 K C -1.319 175.282 176.600 0.003 0.000 0.941 4 K CA -0.739 55.551 56.287 0.005 0.000 0.808 4 K CB 2.436 34.939 32.500 0.005 0.000 1.265 4 K HN 0.816 nan 8.250 nan 0.000 0.432 5 A N 1.207 124.029 122.820 0.004 0.000 2.566 5 A HA 0.833 5.153 4.320 -0.000 0.000 0.292 5 A C -1.724 175.864 177.584 0.007 0.000 1.112 5 A CA -0.701 51.337 52.037 0.002 0.000 0.707 5 A CB 1.970 20.968 19.000 -0.003 0.000 1.302 5 A HN 0.408 nan 8.150 nan 0.000 0.409 6 V N -0.786 119.131 119.914 0.005 0.000 3.114 6 V HA 0.893 5.013 4.120 -0.000 0.000 0.308 6 V C -0.910 175.189 176.094 0.008 0.000 1.168 6 V CA 0.153 62.459 62.300 0.010 0.000 1.015 6 V CB 2.076 33.903 31.823 0.006 0.000 1.050 6 V HN 2.191 nan 8.190 nan 0.000 0.433 7 A N 4.133 126.963 122.820 0.016 0.000 2.398 7 A HA 0.814 5.134 4.320 -0.000 0.000 0.301 7 A C -1.443 176.150 177.584 0.015 0.000 1.041 7 A CA -0.473 51.572 52.037 0.014 0.000 0.711 7 A CB 1.932 20.944 19.000 0.021 0.000 1.240 7 A HN 1.046 nan 8.150 nan 0.000 0.420 8 V N 3.492 123.409 119.914 0.005 0.000 2.350 8 V HA 0.316 4.436 4.120 -0.000 0.000 0.276 8 V C -0.627 175.467 176.094 -0.001 0.000 1.028 8 V CA -0.424 61.878 62.300 0.002 0.000 0.860 8 V CB 0.954 32.775 31.823 -0.003 0.000 0.990 8 V HN 0.718 nan 8.190 nan 0.000 0.453 9 L N 6.785 128.009 121.223 0.002 0.000 2.290 9 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 9 L C 0.292 177.152 176.870 -0.016 0.000 1.078 9 L CA 0.526 55.363 54.840 -0.004 0.000 0.815 9 L CB 0.549 42.616 42.059 0.013 0.000 1.162 9 L HN 0.602 nan 8.230 nan 0.000 0.435 10 K N 1.403 121.789 120.400 -0.023 0.000 2.495 10 K HA 0.919 5.239 4.320 -0.000 0.000 0.268 10 K C -0.495 176.086 176.600 -0.031 0.000 1.008 10 K CA -1.028 55.244 56.287 -0.025 0.000 0.882 10 K CB 2.726 35.214 32.500 -0.020 0.000 1.443 10 K HN 0.674 nan 8.250 nan 0.000 0.447 11 G N -0.130 108.653 108.800 -0.028 0.000 2.489 11 G HA2 0.071 4.031 3.960 -0.000 0.000 0.305 11 G HA3 0.071 4.031 3.960 -0.000 0.000 0.305 11 G C -0.576 174.312 174.900 -0.020 0.000 1.311 11 G CA -0.564 44.519 45.100 -0.029 0.000 0.813 11 G HN 0.449 nan 8.290 nan 0.000 0.480 12 N N -0.176 118.514 118.700 -0.017 0.000 2.550 12 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 12 N C 1.431 176.936 175.510 -0.008 0.000 1.110 12 N CA 1.037 54.081 53.050 -0.010 0.000 0.912 12 N CB 0.064 38.548 38.487 -0.006 0.000 0.968 12 N HN 0.607 nan 8.380 nan 0.000 0.448 13 S N -0.392 115.302 115.700 -0.011 0.000 2.647 13 S HA 0.326 4.796 4.470 -0.000 0.000 0.284 13 S C 0.699 175.291 174.600 -0.014 0.000 1.134 13 S CA -0.672 57.523 58.200 -0.009 0.000 1.027 13 S CB 0.726 63.921 63.200 -0.008 0.000 1.180 13 S HN -0.038 nan 8.310 nan 0.000 0.521 14 N N 0.034 118.726 118.700 -0.014 0.000 2.276 14 N HA 0.212 4.952 4.740 -0.000 0.000 0.212 14 N C -0.724 174.770 175.510 -0.027 0.000 1.127 14 N CA 0.056 53.096 53.050 -0.017 0.000 0.834 14 N CB 0.148 38.627 38.487 -0.013 0.000 1.014 14 N HN 0.302 nan 8.380 nan 0.000 0.491 15 V N 1.284 121.178 119.914 -0.033 0.000 2.432 15 V HA 0.201 4.321 4.120 -0.000 0.000 0.271 15 V C 0.389 176.459 176.094 -0.041 0.000 1.046 15 V CA -0.090 62.181 62.300 -0.048 0.000 0.945 15 V CB 1.083 32.868 31.823 -0.063 0.000 0.992 15 V HN 0.083 nan 8.190 nan 0.000 0.471 16 E N 2.221 122.397 120.200 -0.041 0.000 2.392 16 E HA 0.852 5.202 4.350 -0.000 0.000 0.269 16 E C -0.077 176.502 176.600 -0.035 0.000 0.924 16 E CA -0.545 55.836 56.400 -0.032 0.000 0.784 16 E CB 2.606 32.290 29.700 -0.026 0.000 1.292 16 E HN 0.869 nan 8.360 nan 0.000 0.447 17 G N -0.342 108.443 108.800 -0.025 0.000 2.356 17 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 17 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 17 G C -1.791 173.103 174.900 -0.010 0.000 1.423 17 G CA -0.538 44.547 45.100 -0.025 0.000 0.806 17 G HN 0.329 nan 8.290 nan 0.000 0.527 18 V N -0.384 119.524 119.914 -0.011 0.000 2.709 18 V HA 0.747 4.866 4.120 -0.000 0.000 0.308 18 V C -0.470 175.630 176.094 0.010 0.000 1.062 18 V CA -0.741 61.559 62.300 0.001 0.000 0.901 18 V CB 1.814 33.634 31.823 -0.005 0.000 1.003 18 V HN 0.763 nan 8.190 nan 0.000 0.425 19 V N 3.042 122.977 119.914 0.035 0.000 2.531 19 V HA 0.663 4.783 4.120 -0.000 0.000 0.301 19 V C 0.052 176.173 176.094 0.045 0.000 1.034 19 V CA -0.444 61.891 62.300 0.058 0.000 0.865 19 V CB 2.234 34.145 31.823 0.145 0.000 0.995 19 V HN 1.037 nan 8.190 nan 0.000 0.424 20 T N 3.160 117.735 114.554 0.035 0.000 2.855 20 T HA 0.875 5.225 4.350 -0.000 0.000 0.281 20 T C -0.989 173.731 174.700 0.033 0.000 1.007 20 T CA -0.653 61.463 62.100 0.026 0.000 1.009 20 T CB 1.591 70.467 68.868 0.014 0.000 0.983 20 T HN 0.230 nan 8.240 nan 0.000 0.455 21 L N 2.577 123.816 121.223 0.028 0.000 2.381 21 L HA 0.815 5.155 4.340 -0.000 0.000 0.268 21 L C 0.066 176.948 176.870 0.019 0.000 0.997 21 L CA -0.513 54.344 54.840 0.029 0.000 0.818 21 L CB 2.423 44.499 42.059 0.027 0.000 1.310 21 L HN 1.080 nan 8.230 nan 0.000 0.416 22 S N 1.473 117.185 115.700 0.020 0.000 2.541 22 S HA 0.907 5.377 4.470 -0.000 0.000 0.271 22 S C -1.169 173.441 174.600 0.016 0.000 1.133 22 S CA -0.764 57.445 58.200 0.015 0.000 0.876 22 S CB 2.169 65.376 63.200 0.012 0.000 1.105 22 S HN 0.698 nan 8.310 nan 0.000 0.470 23 Q N 0.477 120.285 119.800 0.014 0.000 2.534 23 Q HA 0.635 4.975 4.340 -0.000 0.000 0.290 23 Q C -2.262 173.746 176.000 0.012 0.000 0.991 23 Q CA -0.911 54.901 55.803 0.015 0.000 0.783 23 Q CB 1.894 30.643 28.738 0.018 0.000 1.470 23 Q HN 0.673 nan 8.270 nan 0.000 0.406 24 D N 2.400 122.808 120.400 0.012 0.000 2.549 24 D HA 0.297 4.937 4.640 -0.000 0.000 0.251 24 D C -0.727 175.580 176.300 0.011 0.000 1.153 24 D CA -0.137 53.870 54.000 0.010 0.000 0.861 24 D CB 1.158 41.963 40.800 0.009 0.000 1.207 24 D HN 0.684 nan 8.370 nan 0.000 0.543 25 D N 1.567 121.974 120.400 0.011 0.000 3.555 25 D HA -0.251 4.389 4.640 -0.000 0.000 0.215 25 D C 0.591 176.899 176.300 0.014 0.000 1.480 25 D CA 0.475 54.482 54.000 0.012 0.000 1.126 25 D CB -0.663 40.143 40.800 0.010 0.000 0.676 25 D HN 0.580 nan 8.370 nan 0.000 0.824 26 D N 1.177 121.585 120.400 0.014 0.000 2.392 26 D HA 0.142 4.782 4.640 -0.000 0.000 0.228 26 D C 1.053 177.363 176.300 0.017 0.000 1.003 26 D CA 1.233 55.243 54.000 0.016 0.000 0.917 26 D CB -0.479 40.330 40.800 0.014 0.000 0.890 26 D HN 0.580 nan 8.370 nan 0.000 0.532 27 G N 0.359 109.168 108.800 0.016 0.000 2.771 27 G HA2 0.166 4.126 3.960 -0.000 0.000 0.242 27 G HA3 0.166 4.126 3.960 -0.000 0.000 0.242 27 G C -2.227 172.684 174.900 0.019 0.000 1.233 27 G CA -0.890 44.219 45.100 0.016 0.000 0.858 27 G HN 0.185 nan 8.290 nan 0.000 0.591 28 P HA 0.252 nan 4.420 nan 0.000 0.274 28 P C -0.069 177.246 177.300 0.025 0.000 1.246 28 P CA -0.172 62.942 63.100 0.024 0.000 0.795 28 P CB 0.713 32.426 31.700 0.022 0.000 1.006 29 T N 1.058 115.631 114.554 0.031 0.000 2.799 29 T HA 0.341 4.691 4.350 -0.000 0.000 0.286 29 T C -0.066 174.655 174.700 0.036 0.000 0.973 29 T CA -0.234 61.886 62.100 0.033 0.000 1.035 29 T CB 0.006 68.896 68.868 0.037 0.000 0.932 29 T HN 0.215 nan 8.240 nan 0.000 0.469 30 T N 3.162 117.735 114.554 0.031 0.000 2.767 30 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 30 T C -0.129 174.595 174.700 0.039 0.000 0.963 30 T CA -0.512 61.606 62.100 0.031 0.000 1.019 30 T CB 0.717 69.598 68.868 0.021 0.000 0.923 30 T HN 0.323 nan 8.240 nan 0.000 0.468 31 V N 5.288 125.232 119.914 0.049 0.000 2.378 31 V HA 0.359 4.479 4.120 -0.000 0.000 0.288 31 V C -0.249 175.869 176.094 0.040 0.000 1.016 31 V CA -1.063 61.277 62.300 0.067 0.000 0.840 31 V CB 1.266 33.164 31.823 0.125 0.000 0.994 31 V HN 0.796 nan 8.190 nan 0.000 0.431 32 N N 4.100 122.815 118.700 0.025 0.000 2.437 32 N HA 0.452 5.192 4.740 -0.000 0.000 0.259 32 N C -0.770 174.726 175.510 -0.023 0.000 0.983 32 N CA -0.225 52.822 53.050 -0.005 0.000 0.937 32 N CB 2.416 40.900 38.487 -0.004 0.000 1.122 32 N HN 0.368 nan 8.380 nan 0.000 0.499 33 V N 2.618 122.485 119.914 -0.080 0.000 2.435 33 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 33 V C 0.385 176.402 176.094 -0.128 0.000 1.030 33 V CA -0.711 61.501 62.300 -0.147 0.000 0.881 33 V CB 1.783 33.385 31.823 -0.368 0.000 0.983 33 V HN 0.550 nan 8.190 nan 0.000 0.445 34 R N 4.909 125.350 120.500 -0.100 0.000 2.507 34 R HA 0.657 4.997 4.340 -0.000 0.000 0.298 34 R C -1.739 174.511 176.300 -0.084 0.000 1.087 34 R CA -0.406 55.642 56.100 -0.086 0.000 0.917 34 R CB 1.156 31.423 30.300 -0.055 0.000 1.173 34 R HN 0.741 nan 8.270 nan 0.000 0.472 35 I N 3.235 123.742 120.570 -0.105 0.000 2.509 35 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 35 I C 0.156 176.220 176.117 -0.088 0.000 1.020 35 I CA -0.757 60.485 61.300 -0.097 0.000 1.088 35 I CB 2.473 40.395 38.000 -0.130 0.000 1.267 35 I HN 0.611 nan 8.210 nan 0.000 0.430 36 T N 0.536 115.047 114.554 -0.071 0.000 2.930 36 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 36 T C 0.671 175.332 174.700 -0.064 0.000 1.052 36 T CA -0.019 62.044 62.100 -0.062 0.000 1.017 36 T CB 1.855 70.697 68.868 -0.043 0.000 1.137 36 T HN 1.077 nan 8.240 nan 0.000 0.511 37 G N 0.472 109.240 108.800 -0.054 0.000 2.157 37 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.248 37 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.248 37 G C -0.064 174.799 174.900 -0.061 0.000 0.979 37 G CA 0.148 45.220 45.100 -0.047 0.000 0.650 37 G HN 0.889 nan 8.290 nan 0.000 0.529 38 L N 0.735 121.898 121.223 -0.100 0.000 2.439 38 L HA 0.663 5.003 4.340 -0.000 0.000 0.261 38 L C 1.304 178.165 176.870 -0.015 0.000 1.153 38 L CA -0.353 54.392 54.840 -0.159 0.000 0.808 38 L CB 1.009 42.841 42.059 -0.379 0.000 1.126 38 L HN 0.315 nan 8.230 nan 0.000 0.460 39 A N 2.987 125.867 122.820 0.100 0.000 2.477 39 A HA 0.412 4.732 4.320 -0.000 0.000 0.246 39 A C -2.270 175.449 177.584 0.224 0.000 1.078 39 A CA -1.099 51.036 52.037 0.163 0.000 0.770 39 A CB -0.517 18.592 19.000 0.182 0.000 1.011 39 A HN 0.414 nan 8.150 nan 0.000 0.494 40 P HA 0.411 nan 4.420 nan 0.000 0.266 40 P C 0.678 178.035 177.300 0.095 0.000 1.195 40 P CA 1.431 64.588 63.100 0.095 0.000 0.768 40 P CB 0.697 32.426 31.700 0.048 0.000 0.838 41 G N 0.961 109.813 108.800 0.087 0.000 2.315 41 G HA2 0.080 4.040 3.960 -0.000 0.000 0.296 41 G HA3 0.080 4.040 3.960 -0.000 0.000 0.296 41 G C -1.905 173.004 174.900 0.015 0.000 1.289 41 G CA -0.957 44.152 45.100 0.015 0.000 0.996 41 G HN 0.462 nan 8.290 nan 0.000 0.487 42 L N 1.528 122.697 121.223 -0.089 0.000 2.350 42 L HA 0.675 5.015 4.340 -0.000 0.000 0.275 42 L C 0.300 177.022 176.870 -0.246 0.000 1.099 42 L CA -0.208 54.591 54.840 -0.067 0.000 0.808 42 L CB 1.197 43.235 42.059 -0.036 0.000 1.149 42 L HN 0.614 nan 8.230 nan 0.000 0.442 43 H N 1.316 120.409 119.070 0.038 0.000 2.856 43 H HA 0.355 4.911 4.556 -0.000 0.000 0.355 43 H C -0.149 175.226 175.328 0.078 0.000 1.079 43 H CA -0.756 55.330 56.048 0.064 0.000 1.240 43 H CB 1.928 31.723 29.762 0.056 0.000 1.701 43 H HN 0.725 nan 8.280 nan 0.000 0.527 44 G N 1.580 110.501 108.800 0.202 0.000 2.398 44 G HA2 0.243 4.203 3.960 -0.000 0.000 0.246 44 G HA3 0.243 4.203 3.960 -0.000 0.000 0.246 44 G C -1.011 173.909 174.900 0.034 0.000 1.289 44 G CA 0.054 45.182 45.100 0.046 0.000 0.869 44 G HN 0.380 nan 8.290 nan 0.000 0.543 45 F N 2.871 122.540 119.950 -0.469 0.000 2.659 45 F HA 0.489 5.017 4.527 0.000 0.000 0.342 45 F C -0.470 175.115 175.800 -0.358 0.000 1.168 45 F CA -0.927 56.907 58.000 -0.277 0.000 1.003 45 F CB 1.042 39.984 39.000 -0.098 0.000 1.267 45 F HN 0.618 nan 8.300 nan 0.000 0.463 46 H N 4.264 123.197 119.070 -0.228 0.000 2.865 46 H HA 0.549 5.105 4.556 -0.000 0.000 0.372 46 H C -1.420 173.778 175.328 -0.217 0.000 1.173 46 H CA -1.218 54.676 56.048 -0.256 0.000 1.147 46 H CB 2.538 32.056 29.762 -0.406 0.000 1.805 46 H HN 0.632 nan 8.280 nan 0.000 0.553 47 L N 3.034 124.242 121.223 -0.024 0.000 2.257 47 L HA 0.271 4.611 4.340 -0.000 0.000 0.290 47 L C -0.420 176.514 176.870 0.108 0.000 1.044 47 L CA -0.288 54.558 54.840 0.010 0.000 0.810 47 L CB -0.050 41.995 42.059 -0.023 0.000 1.193 47 L HN 0.635 nan 8.230 nan 0.000 0.425 48 H N 2.901 121.966 119.070 -0.007 0.000 2.499 48 H HA 0.084 4.640 4.556 -0.000 0.000 0.352 48 H C 0.124 175.417 175.328 -0.057 0.000 1.237 48 H CA -0.426 55.646 56.048 0.040 0.000 1.343 48 H CB 1.698 31.503 29.762 0.071 0.000 1.578 48 H HN 0.677 nan 8.280 nan 0.000 0.577 49 E N 0.753 120.933 120.200 -0.034 0.000 2.077 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 49 E C -0.490 175.843 176.600 -0.445 0.000 0.989 49 E CA 1.256 57.461 56.400 -0.326 0.000 0.800 49 E CB 0.317 29.563 29.700 -0.757 0.000 0.746 49 E HN 0.326 nan 8.360 nan 0.000 0.452 50 Y N -1.826 118.514 120.300 0.067 0.000 2.446 50 Y HA 0.454 5.004 4.550 0.000 0.000 0.345 50 Y C 0.824 176.726 175.900 0.003 0.000 0.984 50 Y CA -0.935 57.180 58.100 0.025 0.000 1.058 50 Y CB 1.940 40.422 38.460 0.036 0.000 1.220 50 Y HN -0.127 nan 8.280 nan 0.000 0.455 51 G N 0.716 109.609 108.800 0.155 0.000 3.379 51 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.253 51 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.253 51 G C -0.437 174.499 174.900 0.060 0.000 1.262 51 G CA -0.108 45.032 45.100 0.067 0.000 0.959 51 G HN 0.483 nan 8.290 nan 0.000 0.524 52 D N 0.747 121.202 120.400 0.091 0.000 2.249 52 D HA 0.277 4.917 4.640 -0.000 0.000 0.246 52 D C 1.063 177.380 176.300 0.028 0.000 1.114 52 D CA -0.167 53.856 54.000 0.039 0.000 0.854 52 D CB 1.368 42.175 40.800 0.011 0.000 1.132 52 D HN 0.069 nan 8.370 nan 0.000 0.461 53 T N -0.633 113.926 114.554 0.008 0.000 3.252 53 T HA 0.060 4.410 4.350 -0.000 0.000 0.286 53 T C 1.528 176.225 174.700 -0.005 0.000 1.013 53 T CA 0.160 62.259 62.100 -0.001 0.000 0.914 53 T CB -0.115 68.748 68.868 -0.008 0.000 1.131 53 T HN 0.366 nan 8.240 nan 0.000 0.529 54 T N 1.279 115.830 114.554 -0.006 0.000 2.622 54 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 54 T C 1.205 175.901 174.700 -0.007 0.000 1.047 54 T CA 1.073 63.168 62.100 -0.009 0.000 1.159 54 T CB -0.622 68.237 68.868 -0.013 0.000 0.863 54 T HN 0.290 nan 8.240 nan 0.000 0.422 55 N N 2.324 121.021 118.700 -0.004 0.000 3.052 55 N HA 0.434 5.174 4.740 -0.000 0.000 0.302 55 N C 1.059 176.568 175.510 -0.000 0.000 1.332 55 N CA 0.673 53.722 53.050 -0.001 0.000 1.129 55 N CB -0.087 38.401 38.487 0.001 0.000 1.436 55 N HN 0.820 nan 8.380 nan 0.000 0.536 56 G N 0.257 109.054 108.800 -0.005 0.000 2.539 56 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.256 56 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.256 56 G C 0.906 175.796 174.900 -0.017 0.000 1.233 56 G CA 0.056 45.149 45.100 -0.011 0.000 0.936 56 G HN 0.415 nan 8.290 nan 0.000 0.571 57 c N 0.989 119.571 118.600 -0.029 0.000 2.539 57 c HA 0.230 4.800 4.570 -0.000 0.000 0.268 57 c C 2.986 177.055 174.090 -0.036 0.000 1.395 57 c CA 1.395 57.691 56.329 -0.056 0.000 1.757 57 c CB -1.045 41.408 42.510 -0.094 0.000 1.851 57 c HN 0.540 nan 8.230 nan 0.000 0.545 58 M N 1.062 120.662 119.600 0.001 0.000 2.319 58 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 58 M C 2.077 178.414 176.300 0.061 0.000 1.068 58 M CA 1.278 56.600 55.300 0.036 0.000 1.118 58 M CB -1.324 31.297 32.600 0.035 0.000 1.395 58 M HN 0.330 nan 8.290 nan 0.000 0.435 59 S N 0.076 115.803 115.700 0.046 0.000 2.603 59 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 59 S C 1.737 176.414 174.600 0.129 0.000 0.972 59 S CA 1.261 59.498 58.200 0.062 0.000 0.935 59 S CB -0.931 62.284 63.200 0.025 0.000 0.769 59 S HN 0.647 nan 8.310 nan 0.000 0.536 60 T N -0.880 113.750 114.554 0.128 0.000 3.118 60 T HA 0.444 4.794 4.350 -0.000 0.000 0.260 60 T C 1.266 176.154 174.700 0.313 0.000 1.139 60 T CA 0.404 62.617 62.100 0.188 0.000 1.085 60 T CB -0.539 68.361 68.868 0.054 0.000 0.934 60 T HN 0.718 nan 8.240 nan 0.000 0.518 61 G N 1.211 110.202 108.800 0.318 0.000 2.584 61 G HA2 0.228 4.188 3.960 -0.000 0.000 0.229 61 G HA3 0.228 4.188 3.960 -0.000 0.000 0.229 61 G C 0.062 175.118 174.900 0.260 0.000 1.320 61 G CA -0.321 44.964 45.100 0.307 0.000 0.891 61 G HN 1.084 nan 8.290 nan 0.000 0.573 62 A N -1.130 121.729 122.820 0.064 0.000 2.336 62 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 62 A C 0.470 177.916 177.584 -0.230 0.000 1.266 62 A CA 0.261 52.235 52.037 -0.105 0.000 0.891 62 A CB 0.052 18.924 19.000 -0.213 0.000 1.366 62 A HN 1.057 nan 8.150 nan 0.000 0.507 63 H N -0.978 117.787 119.070 -0.508 0.000 2.848 63 H HA 0.145 4.701 4.556 0.000 0.000 0.341 63 H C -0.532 174.607 175.328 -0.316 0.000 1.060 63 H CA -0.328 55.418 56.048 -0.503 0.000 1.444 63 H CB 0.343 29.878 29.762 -0.379 0.000 1.446 63 H HN 0.484 nan 8.280 nan 0.000 0.583 64 F N 3.470 123.318 119.950 -0.171 0.000 2.593 64 F HA -0.075 4.452 4.527 -0.000 0.000 0.393 64 F C 0.275 176.001 175.800 -0.123 0.000 1.037 64 F CA -0.125 57.783 58.000 -0.153 0.000 1.195 64 F CB -0.053 38.889 39.000 -0.097 0.000 1.034 64 F HN 0.510 nan 8.300 nan 0.000 0.552 65 N N 7.607 125.957 118.700 -0.583 0.000 2.687 65 N HA 0.331 5.071 4.740 -0.000 0.000 0.275 65 N C -2.265 172.979 175.510 -0.444 0.000 1.789 65 N CA -1.568 51.210 53.050 -0.455 0.000 0.806 65 N CB 0.549 38.820 38.487 -0.360 0.000 1.256 65 N HN 0.172 nan 8.380 nan 0.000 0.500 66 P HA 0.005 nan 4.420 nan 0.000 0.218 66 P C 0.310 177.486 177.300 -0.206 0.000 1.148 66 P CA 1.068 63.926 63.100 -0.403 0.000 0.822 66 P CB 0.335 31.774 31.700 -0.435 0.000 0.784 67 N N -0.516 118.078 118.700 -0.177 0.000 2.268 67 N HA 0.013 4.753 4.740 -0.000 0.000 0.204 67 N C -0.135 175.338 175.510 -0.061 0.000 1.124 67 N CA 0.130 53.123 53.050 -0.094 0.000 0.838 67 N CB -0.161 38.281 38.487 -0.076 0.000 0.994 67 N HN -0.038 nan 8.380 nan 0.000 0.489 68 K N 0.779 121.139 120.400 -0.067 0.000 3.490 68 K HA -0.173 4.147 4.320 -0.000 0.000 0.273 68 K C -0.204 176.399 176.600 0.005 0.000 0.916 68 K CA 0.603 56.871 56.287 -0.032 0.000 0.718 68 K CB -1.797 30.683 32.500 -0.034 0.000 1.477 68 K HN 0.385 nan 8.250 nan 0.000 0.452 69 L N -0.712 120.540 121.223 0.048 0.000 2.341 69 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 69 L C 1.404 178.317 176.870 0.072 0.000 1.022 69 L CA -1.010 53.850 54.840 0.034 0.000 0.844 69 L CB 1.132 43.180 42.059 -0.018 0.000 1.436 69 L HN 0.271 nan 8.230 nan 0.000 0.483 70 T N -3.782 110.737 114.554 -0.059 0.000 2.881 70 T HA 0.266 4.616 4.350 -0.000 0.000 0.278 70 T C -0.263 174.130 174.700 -0.511 0.000 0.982 70 T CA -0.533 61.487 62.100 -0.133 0.000 0.989 70 T CB 1.023 69.855 68.868 -0.060 0.000 1.058 70 T HN 0.501 nan 8.240 nan 0.000 0.529 71 H N -0.758 117.962 119.070 -0.584 0.000 2.815 71 H HA 0.539 5.095 4.556 -0.000 0.000 0.350 71 H C 0.469 175.620 175.328 -0.295 0.000 1.080 71 H CA 1.484 57.180 56.048 -0.588 0.000 1.433 71 H CB -0.048 29.575 29.762 -0.231 0.000 1.432 71 H HN 1.063 nan 8.280 nan 0.000 0.592 72 G N 1.366 109.711 108.800 -0.758 0.000 2.663 72 G HA2 0.581 4.541 3.960 -0.000 0.000 0.299 72 G HA3 0.581 4.541 3.960 -0.000 0.000 0.299 72 G C -1.374 173.254 174.900 -0.453 0.000 1.372 72 G CA -0.400 44.433 45.100 -0.445 0.000 0.781 72 G HN 0.868 nan 8.290 nan 0.000 0.491 73 A N -0.300 122.393 122.820 -0.212 0.000 2.271 73 A HA 0.752 5.072 4.320 -0.000 0.000 0.288 73 A C -1.280 176.251 177.584 -0.088 0.000 1.094 73 A CA -1.095 50.873 52.037 -0.115 0.000 0.828 73 A CB 0.731 19.701 19.000 -0.050 0.000 1.091 73 A HN 0.323 nan 8.150 nan 0.000 0.493 74 P HA -0.073 nan 4.420 nan 0.000 0.216 74 P C 1.329 178.619 177.300 -0.017 0.000 1.150 74 P CA 1.867 64.960 63.100 -0.012 0.000 0.837 74 P CB 0.136 31.850 31.700 0.023 0.000 0.786 75 G N -1.512 107.278 108.800 -0.017 0.000 2.920 75 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.208 75 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.208 75 G C 0.243 175.128 174.900 -0.026 0.000 1.159 75 G CA -0.024 45.066 45.100 -0.015 0.000 0.784 75 G HN 0.185 nan 8.290 nan 0.000 0.535 76 D N -0.238 120.136 120.400 -0.043 0.000 2.360 76 D HA 0.235 4.875 4.640 -0.000 0.000 0.242 76 D C 1.241 177.512 176.300 -0.049 0.000 1.184 76 D CA -0.225 53.744 54.000 -0.051 0.000 0.930 76 D CB 1.093 41.847 40.800 -0.077 0.000 1.161 76 D HN -0.032 nan 8.370 nan 0.000 0.447 77 E N -0.029 120.144 120.200 -0.046 0.000 2.060 77 E HA 0.126 4.476 4.350 -0.000 0.000 0.189 77 E C 0.176 176.745 176.600 -0.053 0.000 0.974 77 E CA 0.520 56.895 56.400 -0.041 0.000 0.808 77 E CB 0.140 29.821 29.700 -0.032 0.000 0.768 77 E HN 0.400 nan 8.360 nan 0.000 0.453 78 I N 2.808 123.338 120.570 -0.066 0.000 2.291 78 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 78 I C -0.414 175.622 176.117 -0.136 0.000 1.050 78 I CA -0.224 61.026 61.300 -0.084 0.000 1.245 78 I CB 0.281 38.237 38.000 -0.073 0.000 1.405 78 I HN 0.037 nan 8.210 nan 0.000 0.478 79 R N 2.969 123.380 120.500 -0.149 0.000 2.664 79 R HA 0.442 4.781 4.340 -0.000 0.000 0.266 79 R C -1.297 174.916 176.300 -0.146 0.000 1.046 79 R CA -1.070 54.896 56.100 -0.224 0.000 0.885 79 R CB 0.891 31.086 30.300 -0.175 0.000 1.254 79 R HN 0.389 nan 8.270 nan 0.000 0.465 80 H N 0.338 119.361 119.070 -0.079 0.000 2.790 80 H HA 0.203 4.759 4.556 0.000 0.000 0.358 80 H C 1.178 176.461 175.328 -0.074 0.000 1.103 80 H CA 0.183 56.187 56.048 -0.073 0.000 1.426 80 H CB 1.441 31.201 29.762 -0.003 0.000 1.424 80 H HN 0.825 nan 8.280 nan 0.000 0.599 81 A N 2.980 125.804 122.820 0.007 0.000 2.032 81 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 81 A C 2.317 179.979 177.584 0.130 0.000 1.165 81 A CA 1.709 53.758 52.037 0.020 0.000 0.645 81 A CB -0.747 18.201 19.000 -0.088 0.000 0.807 81 A HN 0.877 nan 8.150 nan 0.000 0.453 82 G N -0.879 108.015 108.800 0.156 0.000 3.141 82 G HA2 0.233 4.193 3.960 -0.000 0.000 0.218 82 G HA3 0.233 4.193 3.960 -0.000 0.000 0.218 82 G C -0.509 174.433 174.900 0.071 0.000 1.170 82 G CA -0.062 45.121 45.100 0.139 0.000 0.769 82 G HN 0.316 nan 8.290 nan 0.000 0.546 83 D N 1.104 121.550 120.400 0.076 0.000 2.435 83 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 83 D C 1.281 177.644 176.300 0.106 0.000 1.215 83 D CA -0.030 54.016 54.000 0.077 0.000 0.947 83 D CB 1.232 41.980 40.800 -0.086 0.000 1.048 83 D HN 0.137 nan 8.370 nan 0.000 0.512 84 L N 1.062 122.385 121.223 0.167 0.000 2.607 84 L HA 0.233 4.573 4.340 -0.000 0.000 0.228 84 L C 1.534 178.507 176.870 0.172 0.000 1.123 84 L CA -0.069 54.865 54.840 0.156 0.000 0.890 84 L CB -0.250 41.923 42.059 0.191 0.000 1.103 84 L HN 0.543 nan 8.230 nan 0.000 0.468 85 G N 0.811 109.720 108.800 0.182 0.000 2.496 85 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.243 85 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.243 85 G C -0.370 174.611 174.900 0.135 0.000 1.176 85 G CA -0.503 44.686 45.100 0.148 0.000 0.940 85 G HN 0.227 nan 8.290 nan 0.000 0.573 86 N N -0.178 118.586 118.700 0.106 0.000 2.384 86 N HA 0.687 5.427 4.740 -0.000 0.000 0.301 86 N C -1.117 174.430 175.510 0.062 0.000 1.133 86 N CA -0.436 52.669 53.050 0.092 0.000 0.853 86 N CB 1.924 40.453 38.487 0.071 0.000 1.241 86 N HN 0.400 nan 8.380 nan 0.000 0.502 87 I N 1.197 121.799 120.570 0.053 0.000 2.433 87 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 87 I C -0.516 175.622 176.117 0.034 0.000 1.001 87 I CA -0.919 60.365 61.300 -0.027 0.000 1.119 87 I CB 1.795 39.703 38.000 -0.153 0.000 1.289 87 I HN 0.148 nan 8.210 nan 0.000 0.438 88 V N 6.367 126.284 119.914 0.005 0.000 2.370 88 V HA 0.689 4.809 4.120 -0.000 0.000 0.279 88 V C 0.320 176.432 176.094 0.030 0.000 1.029 88 V CA -0.828 61.493 62.300 0.035 0.000 0.870 88 V CB 1.126 32.957 31.823 0.014 0.000 0.984 88 V HN 0.825 nan 8.190 nan 0.000 0.451 89 A N 4.870 127.740 122.820 0.084 0.000 2.276 89 A HA 0.597 4.917 4.320 -0.000 0.000 0.300 89 A C 0.608 178.214 177.584 0.038 0.000 1.235 89 A CA -0.696 51.371 52.037 0.049 0.000 0.867 89 A CB 0.084 19.131 19.000 0.078 0.000 1.137 89 A HN 0.988 nan 8.150 nan 0.000 0.527 90 N N 2.639 121.345 118.700 0.010 0.000 2.256 90 N HA 0.165 4.905 4.740 -0.000 0.000 0.252 90 N C 1.087 176.605 175.510 0.014 0.000 1.274 90 N CA 0.602 53.657 53.050 0.008 0.000 0.872 90 N CB -0.082 38.403 38.487 -0.003 0.000 0.982 90 N HN 0.508 nan 8.380 nan 0.000 0.445 91 A N -1.974 120.851 122.820 0.008 0.000 2.072 91 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 91 A C 1.143 178.731 177.584 0.007 0.000 1.156 91 A CA 0.783 52.826 52.037 0.010 0.000 0.701 91 A CB -0.348 18.656 19.000 0.007 0.000 0.816 91 A HN 0.626 nan 8.150 nan 0.000 0.458 92 D N -0.668 119.732 120.400 0.001 0.000 2.340 92 D HA 0.207 4.847 4.640 -0.000 0.000 0.220 92 D C 1.223 177.519 176.300 -0.006 0.000 1.039 92 D CA 1.075 55.073 54.000 -0.003 0.000 0.866 92 D CB 0.190 40.986 40.800 -0.008 0.000 0.913 92 D HN 0.553 nan 8.370 nan 0.000 0.523 93 G N 0.551 109.349 108.800 -0.004 0.000 2.137 93 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 93 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 93 G C 0.129 175.008 174.900 -0.035 0.000 1.002 93 G CA 0.079 45.171 45.100 -0.012 0.000 0.702 93 G HN 0.250 nan 8.290 nan 0.000 0.515 94 V N 0.191 120.086 119.914 -0.032 0.000 2.459 94 V HA 0.836 4.956 4.120 -0.000 0.000 0.295 94 V C 0.437 176.500 176.094 -0.052 0.000 1.029 94 V CA -0.231 62.042 62.300 -0.046 0.000 0.874 94 V CB 1.826 33.627 31.823 -0.037 0.000 0.985 94 V HN 1.255 nan 8.190 nan 0.000 0.438 95 A N 3.772 126.545 122.820 -0.078 0.000 2.285 95 A HA 0.752 5.072 4.320 -0.000 0.000 0.310 95 A C -0.428 177.094 177.584 -0.104 0.000 1.266 95 A CA -0.444 51.539 52.037 -0.089 0.000 0.832 95 A CB 0.855 19.783 19.000 -0.120 0.000 1.163 95 A HN 0.695 nan 8.150 nan 0.000 0.499 96 E N 2.146 122.296 120.200 -0.082 0.000 2.210 96 E HA 0.641 4.991 4.350 -0.000 0.000 0.266 96 E C -1.938 174.615 176.600 -0.079 0.000 0.883 96 E CA -0.416 55.934 56.400 -0.082 0.000 0.761 96 E CB 1.893 31.559 29.700 -0.056 0.000 1.156 96 E HN 0.788 nan 8.360 nan 0.000 0.412 97 V N 3.124 122.981 119.914 -0.094 0.000 3.108 97 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 97 V C -1.478 174.575 176.094 -0.069 0.000 1.436 97 V CA -0.395 61.859 62.300 -0.077 0.000 1.001 97 V CB 2.493 34.264 31.823 -0.087 0.000 1.141 97 V HN 0.725 nan 8.190 nan 0.000 0.443 98 T N 7.133 121.664 114.554 -0.038 0.000 2.771 98 T HA 0.727 5.077 4.350 -0.000 0.000 0.281 98 T C -0.536 174.163 174.700 -0.002 0.000 0.982 98 T CA -0.211 61.879 62.100 -0.018 0.000 0.978 98 T CB 0.889 69.751 68.868 -0.009 0.000 0.930 98 T HN 0.555 nan 8.240 nan 0.000 0.447 99 L N 2.536 123.770 121.223 0.018 0.000 2.319 99 L HA 0.857 5.197 4.340 -0.000 0.000 0.267 99 L C -0.672 176.224 176.870 0.043 0.000 1.011 99 L CA -1.296 53.567 54.840 0.038 0.000 0.818 99 L CB 1.901 44.005 42.059 0.074 0.000 1.316 99 L HN 0.277 nan 8.230 nan 0.000 0.432 100 V N 0.283 120.221 119.914 0.041 0.000 2.656 100 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 100 V C -1.313 174.807 176.094 0.042 0.000 1.051 100 V CA -0.381 61.941 62.300 0.038 0.000 0.893 100 V CB 2.186 34.025 31.823 0.026 0.000 0.999 100 V HN 0.783 nan 8.190 nan 0.000 0.426 101 D N 1.825 122.252 120.400 0.044 0.000 2.661 101 D HA 0.427 5.067 4.640 -0.000 0.000 0.228 101 D C 0.339 176.663 176.300 0.041 0.000 1.210 101 D CA -0.457 53.570 54.000 0.045 0.000 0.826 101 D CB 1.932 42.768 40.800 0.060 0.000 1.542 101 D HN 0.315 nan 8.370 nan 0.000 0.447 102 N N 0.355 119.077 118.700 0.036 0.000 2.409 102 N HA -0.002 4.738 4.740 -0.000 0.000 0.174 102 N C 0.535 176.071 175.510 0.043 0.000 1.037 102 N CA 0.691 53.761 53.050 0.033 0.000 0.898 102 N CB 0.332 38.833 38.487 0.023 0.000 1.010 102 N HN 0.497 nan 8.380 nan 0.000 0.445 103 Q N 0.394 120.227 119.800 0.054 0.000 2.280 103 Q HA 0.226 4.566 4.340 -0.000 0.000 0.201 103 Q C 0.244 176.323 176.000 0.132 0.000 0.890 103 Q CA 0.119 55.965 55.803 0.072 0.000 0.947 103 Q CB 0.537 29.304 28.738 0.049 0.000 1.081 103 Q HN 0.415 nan 8.270 nan 0.000 0.502 104 I N -2.201 118.436 120.570 0.111 0.000 2.778 104 I HA 0.467 4.637 4.170 -0.000 0.000 0.285 104 I C -2.827 173.329 176.117 0.066 0.000 1.236 104 I CA -2.574 58.794 61.300 0.114 0.000 1.089 104 I CB 0.542 38.593 38.000 0.085 0.000 1.601 104 I HN -0.283 nan 8.210 nan 0.000 0.573 105 P HA 0.211 nan 4.420 nan 0.000 0.272 105 P C 0.363 177.675 177.300 0.020 0.000 1.240 105 P CA -0.197 62.929 63.100 0.045 0.000 0.791 105 P CB 1.135 32.868 31.700 0.054 0.000 0.978 106 L N -0.813 120.419 121.223 0.014 0.000 2.693 106 L HA 0.209 4.549 4.340 -0.000 0.000 0.235 106 L C 0.537 177.409 176.870 0.003 0.000 1.127 106 L CA 0.297 55.137 54.840 0.001 0.000 0.914 106 L CB -0.195 41.865 42.059 0.002 0.000 1.193 106 L HN 0.490 nan 8.230 nan 0.000 0.502 107 T N -3.038 111.524 114.554 0.013 0.000 2.812 107 T HA 0.770 5.120 4.350 -0.000 0.000 0.294 107 T C 0.130 174.845 174.700 0.025 0.000 1.159 107 T CA -0.241 61.868 62.100 0.015 0.000 1.008 107 T CB 2.285 71.162 68.868 0.014 0.000 1.289 107 T HN 0.189 nan 8.240 nan 0.000 0.514 108 G N 1.048 109.863 108.800 0.025 0.000 2.725 108 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.220 108 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.220 108 G C -2.203 172.723 174.900 0.043 0.000 1.357 108 G CA -0.219 44.900 45.100 0.032 0.000 0.866 108 G HN 0.759 nan 8.290 nan 0.000 0.548 109 P HA 0.044 nan 4.420 nan 0.000 0.219 109 P C 1.160 178.524 177.300 0.108 0.000 1.150 109 P CA 1.274 64.412 63.100 0.064 0.000 0.814 109 P CB 0.013 31.745 31.700 0.053 0.000 0.787 110 N N -1.014 117.762 118.700 0.127 0.000 2.295 110 N HA 0.039 4.779 4.740 -0.000 0.000 0.221 110 N C 0.069 175.694 175.510 0.192 0.000 1.129 110 N CA 0.103 53.299 53.050 0.244 0.000 0.836 110 N CB -0.500 38.117 38.487 0.216 0.000 1.040 110 N HN 0.001 nan 8.380 nan 0.000 0.494 111 S N 0.238 115.982 115.700 0.072 0.000 2.558 111 S HA 0.024 4.494 4.470 -0.000 0.000 0.291 111 S C 1.355 175.871 174.600 -0.140 0.000 1.306 111 S CA -0.294 57.901 58.200 -0.009 0.000 1.056 111 S CB 0.546 63.740 63.200 -0.009 0.000 0.836 111 S HN 0.202 nan 8.310 nan 0.000 0.504 112 V N 3.424 123.234 119.914 -0.173 0.000 3.483 112 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 112 V C 0.270 176.254 176.094 -0.184 0.000 1.389 112 V CA -0.308 61.808 62.300 -0.306 0.000 1.101 112 V CB -0.144 31.512 31.823 -0.279 0.000 0.971 112 V HN 0.563 nan 8.190 nan 0.000 0.434 113 V N 2.906 122.754 119.914 -0.110 0.000 2.540 113 V HA 0.538 4.658 4.120 -0.000 0.000 0.297 113 V C 1.663 177.713 176.094 -0.073 0.000 1.024 113 V CA 1.351 63.609 62.300 -0.070 0.000 1.105 113 V CB -0.261 31.538 31.823 -0.039 0.000 0.938 113 V HN 0.959 nan 8.190 nan 0.000 0.482 114 G N 4.058 112.824 108.800 -0.058 0.000 2.157 114 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.239 114 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.239 114 G C 0.777 175.651 174.900 -0.044 0.000 0.982 114 G CA 0.212 45.289 45.100 -0.037 0.000 0.650 114 G HN 0.530 nan 8.290 nan 0.000 0.527 115 R N 0.372 120.815 120.500 -0.096 0.000 0.930 115 R HA 0.782 5.122 4.340 -0.000 0.000 0.070 115 R C 0.731 177.001 176.300 -0.050 0.000 0.839 115 R CA 0.804 56.833 56.100 -0.118 0.000 2.097 115 R CB -0.643 29.501 30.300 -0.260 0.000 0.677 115 R HN 1.424 nan 8.270 nan 0.000 0.749 116 A N 0.312 123.097 122.820 -0.059 0.000 2.541 116 A HA 0.339 4.659 4.320 -0.000 0.000 0.312 116 A C -1.387 176.167 177.584 -0.049 0.000 1.025 116 A CA -0.696 51.320 52.037 -0.036 0.000 0.887 116 A CB 0.219 19.214 19.000 -0.008 0.000 1.189 116 A HN 0.283 nan 8.150 nan 0.000 0.377 117 L N 2.267 123.442 121.223 -0.081 0.000 2.289 117 L HA 0.717 5.057 4.340 -0.000 0.000 0.285 117 L C -0.514 176.254 176.870 -0.170 0.000 1.049 117 L CA -0.941 53.809 54.840 -0.150 0.000 0.804 117 L CB 1.759 43.742 42.059 -0.127 0.000 1.195 117 L HN 0.522 nan 8.230 nan 0.000 0.428 118 V N 4.018 123.786 119.914 -0.244 0.000 2.588 118 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 118 V C -0.345 175.618 176.094 -0.219 0.000 1.042 118 V CA -0.742 61.375 62.300 -0.304 0.000 0.877 118 V CB 2.353 33.798 31.823 -0.630 0.000 0.996 118 V HN 0.441 nan 8.190 nan 0.000 0.425 119 V N 5.086 124.939 119.914 -0.102 0.000 2.427 119 V HA 0.534 4.654 4.120 -0.000 0.000 0.286 119 V C -0.153 175.881 176.094 -0.100 0.000 1.034 119 V CA -0.138 62.193 62.300 0.052 0.000 0.893 119 V CB 1.065 32.960 31.823 0.119 0.000 0.982 119 V HN 0.899 nan 8.190 nan 0.000 0.452 120 H N 3.933 123.083 119.070 0.133 0.000 2.517 120 H HA 0.298 4.854 4.556 -0.000 0.000 0.346 120 H C 0.628 176.098 175.328 0.238 0.000 1.222 120 H CA 0.029 56.173 56.048 0.159 0.000 1.314 120 H CB 1.845 31.717 29.762 0.183 0.000 1.609 120 H HN 0.819 nan 8.280 nan 0.000 0.571 121 E N 0.956 121.357 120.200 0.334 0.000 2.122 121 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 121 E C -0.155 176.566 176.600 0.202 0.000 0.977 121 E CA 0.470 57.037 56.400 0.277 0.000 0.820 121 E CB 0.396 30.197 29.700 0.169 0.000 0.770 121 E HN 0.362 nan 8.360 nan 0.000 0.462 122 L N 0.811 122.109 121.223 0.126 0.000 2.271 122 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 122 L C 0.230 177.081 176.870 -0.031 0.000 1.013 122 L CA -1.066 53.767 54.840 -0.011 0.000 0.820 122 L CB 1.332 43.394 42.059 0.005 0.000 1.352 122 L HN -0.000 nan 8.230 nan 0.000 0.443 123 E N 1.058 121.215 120.200 -0.072 0.000 2.414 123 E HA -0.061 4.289 4.350 -0.000 0.000 0.263 123 E C -0.966 175.652 176.600 0.030 0.000 1.000 123 E CA -0.448 55.933 56.400 -0.032 0.000 0.914 123 E CB 0.801 30.479 29.700 -0.037 0.000 0.948 123 E HN 0.424 nan 8.360 nan 0.000 0.444 124 D N 3.071 123.521 120.400 0.084 0.000 2.351 124 D HA -0.045 4.595 4.640 -0.000 0.000 0.251 124 D C 0.147 176.525 176.300 0.129 0.000 1.137 124 D CA -0.339 53.754 54.000 0.155 0.000 0.879 124 D CB 1.038 42.020 40.800 0.303 0.000 1.181 124 D HN 0.508 nan 8.370 nan 0.000 0.448 125 D N 2.927 123.397 120.400 0.115 0.000 2.328 125 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 125 D C 1.033 177.406 176.300 0.122 0.000 1.072 125 D CA -0.268 53.787 54.000 0.092 0.000 0.850 125 D CB -0.194 40.638 40.800 0.053 0.000 0.922 125 D HN 0.280 nan 8.370 nan 0.000 0.516 126 L N -0.930 120.416 121.223 0.206 0.000 4.696 126 L HA -0.154 4.186 4.340 -0.000 0.000 0.425 126 L C 1.661 178.566 176.870 0.058 0.000 1.115 126 L CA 0.984 55.882 54.840 0.097 0.000 0.996 126 L CB -1.842 40.240 42.059 0.038 0.000 2.077 126 L HN 0.487 nan 8.230 nan 0.000 0.792 127 G N -2.145 106.767 108.800 0.187 0.000 2.284 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.230 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.230 127 G C 0.789 175.725 174.900 0.060 0.000 1.021 127 G CA 0.203 45.372 45.100 0.116 0.000 0.619 127 G HN 0.314 nan 8.290 nan 0.000 0.510 128 K N 1.649 122.076 120.400 0.046 0.000 2.551 128 K HA 0.309 4.629 4.320 -0.000 0.000 0.204 128 K C 1.816 178.440 176.600 0.040 0.000 1.033 128 K CA 0.646 56.952 56.287 0.032 0.000 1.187 128 K CB 0.298 32.811 32.500 0.020 0.000 0.900 128 K HN 0.484 nan 8.250 nan 0.000 0.499 129 G N 0.800 109.633 108.800 0.055 0.000 2.939 129 G HA2 0.080 4.040 3.960 -0.000 0.000 0.210 129 G HA3 0.080 4.040 3.960 -0.000 0.000 0.210 129 G C 0.924 175.869 174.900 0.075 0.000 1.160 129 G CA 0.092 45.230 45.100 0.064 0.000 0.770 129 G HN 0.373 nan 8.290 nan 0.000 0.543 130 G N 0.142 108.980 108.800 0.063 0.000 2.421 130 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.300 130 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.300 130 G C 0.030 174.977 174.900 0.077 0.000 0.974 130 G CA 0.989 46.121 45.100 0.053 0.000 1.062 130 G HN 0.897 nan 8.290 nan 0.000 0.514 131 H N -1.866 117.203 119.070 -0.002 0.000 2.710 131 H HA 0.528 5.084 4.556 -0.000 0.000 0.361 131 H C 1.271 176.592 175.328 -0.011 0.000 1.175 131 H CA -0.243 55.801 56.048 -0.006 0.000 1.206 131 H CB 1.195 30.952 29.762 -0.008 0.000 1.750 131 H HN 0.100 nan 8.280 nan 0.000 0.553 132 E N 2.128 122.493 120.200 0.274 0.000 2.160 132 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 132 E C 1.027 177.734 176.600 0.178 0.000 0.991 132 E CA 1.216 57.732 56.400 0.194 0.000 0.810 132 E CB 0.102 29.872 29.700 0.118 0.000 0.742 132 E HN 0.683 nan 8.360 nan 0.000 0.466 133 L N 0.058 121.416 121.223 0.225 0.000 2.492 133 L HA 0.014 4.354 4.340 -0.000 0.000 0.223 133 L C 2.399 179.207 176.870 -0.104 0.000 1.132 133 L CA 0.026 54.834 54.840 -0.053 0.000 0.850 133 L CB 0.058 41.972 42.059 -0.241 0.000 0.966 133 L HN 0.045 nan 8.230 nan 0.000 0.454 134 S N 0.351 116.038 115.700 -0.021 0.000 2.402 134 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 134 S C 1.740 176.346 174.600 0.010 0.000 1.030 134 S CA 1.293 59.490 58.200 -0.005 0.000 1.003 134 S CB -0.118 63.121 63.200 0.064 0.000 0.813 134 S HN 0.368 nan 8.310 nan 0.000 0.477 135 L N 0.692 121.922 121.223 0.011 0.000 2.607 135 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 135 L C 2.142 179.032 176.870 0.034 0.000 1.123 135 L CA 0.776 55.634 54.840 0.030 0.000 0.890 135 L CB -0.196 41.875 42.059 0.020 0.000 1.103 135 L HN 0.458 nan 8.230 nan 0.000 0.468 136 T N -6.007 108.521 114.554 -0.043 0.000 3.182 136 T HA -0.046 4.304 4.350 -0.000 0.000 0.244 136 T C 1.620 176.125 174.700 -0.326 0.000 0.981 136 T CA 0.778 62.835 62.100 -0.072 0.000 1.182 136 T CB -0.110 68.697 68.868 -0.101 0.000 1.043 136 T HN 0.126 nan 8.240 nan 0.000 0.424 137 T N -1.771 112.514 114.554 -0.449 0.000 3.001 137 T HA 0.477 4.827 4.350 -0.000 0.000 0.251 137 T C 1.910 176.189 174.700 -0.702 0.000 1.040 137 T CA 0.973 62.703 62.100 -0.615 0.000 0.985 137 T CB -0.157 68.492 68.868 -0.366 0.000 1.011 137 T HN 1.313 nan 8.240 nan 0.000 0.509 138 G N 2.455 110.815 108.800 -0.734 0.000 2.162 138 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 138 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 138 G C 0.273 175.051 174.900 -0.203 0.000 0.976 138 G CA 0.413 45.255 45.100 -0.431 0.000 0.655 138 G HN 1.000 nan 8.290 nan 0.000 0.533 139 N N -1.622 116.925 118.700 -0.256 0.000 2.738 139 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 139 N C 1.228 176.656 175.510 -0.135 0.000 1.047 139 N CA 0.867 53.770 53.050 -0.245 0.000 0.707 139 N CB -1.101 37.176 38.487 -0.349 0.000 0.937 139 N HN 1.518 nan 8.380 nan 0.000 0.545 140 A N 0.570 123.319 122.820 -0.117 0.000 2.251 140 A HA 0.477 4.797 4.320 -0.000 0.000 0.209 140 A C 1.466 179.075 177.584 0.042 0.000 1.187 140 A CA 1.463 53.474 52.037 -0.042 0.000 0.823 140 A CB -0.167 18.766 19.000 -0.111 0.000 0.846 140 A HN 1.246 nan 8.150 nan 0.000 0.486 141 G N -1.232 107.583 108.800 0.024 0.000 2.593 141 G HA2 0.174 4.134 3.960 -0.000 0.000 0.237 141 G HA3 0.174 4.134 3.960 -0.000 0.000 0.237 141 G C 0.604 175.615 174.900 0.185 0.000 1.312 141 G CA -0.266 44.883 45.100 0.082 0.000 0.896 141 G HN 1.441 nan 8.290 nan 0.000 0.574 142 G N -0.709 108.186 108.800 0.159 0.000 2.684 142 G HA2 0.495 4.455 3.960 -0.000 0.000 0.255 142 G HA3 0.495 4.455 3.960 -0.000 0.000 0.255 142 G C 0.222 175.232 174.900 0.183 0.000 1.219 142 G CA -0.010 45.183 45.100 0.155 0.000 0.901 142 G HN 0.759 nan 8.290 nan 0.000 0.548 143 R N 0.374 120.916 120.500 0.070 0.000 2.229 143 R HA 0.305 4.645 4.340 -0.000 0.000 0.332 143 R C 0.934 177.196 176.300 -0.064 0.000 0.989 143 R CA -0.512 55.541 56.100 -0.079 0.000 0.842 143 R CB 1.395 31.610 30.300 -0.142 0.000 1.119 143 R HN 0.386 nan 8.270 nan 0.000 0.456 144 L N 1.471 122.652 121.223 -0.071 0.000 2.162 144 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 144 L C 0.687 177.521 176.870 -0.060 0.000 1.086 144 L CA 0.594 55.409 54.840 -0.041 0.000 0.778 144 L CB 0.160 42.203 42.059 -0.028 0.000 0.928 144 L HN 0.682 nan 8.230 nan 0.000 0.446 145 A N -1.259 121.508 122.820 -0.089 0.000 2.599 145 A HA 0.581 4.901 4.320 -0.000 0.000 0.294 145 A C -1.318 176.208 177.584 -0.097 0.000 1.055 145 A CA -0.608 51.385 52.037 -0.074 0.000 0.683 145 A CB 0.948 19.919 19.000 -0.049 0.000 1.278 145 A HN 0.198 nan 8.150 nan 0.000 0.412 146 c N -0.736 117.817 118.600 -0.079 0.000 3.311 146 c HA 1.052 5.622 4.570 -0.000 0.000 0.325 146 c C 0.111 174.171 174.090 -0.049 0.000 1.352 146 c CA -0.117 56.160 56.329 -0.087 0.000 1.308 146 c CB 1.231 43.661 42.510 -0.134 0.000 1.619 146 c HN 2.391 nan 8.230 nan 0.000 0.469 147 G N 0.076 108.851 108.800 -0.041 0.000 2.718 147 G HA2 0.642 4.602 3.960 -0.000 0.000 0.295 147 G HA3 0.642 4.602 3.960 -0.000 0.000 0.295 147 G C -1.379 173.507 174.900 -0.024 0.000 1.421 147 G CA -0.557 44.529 45.100 -0.024 0.000 0.902 147 G HN 1.191 nan 8.290 nan 0.000 0.501 148 V N 0.596 120.499 119.914 -0.017 0.000 2.686 148 V HA 0.228 4.348 4.120 -0.000 0.000 0.295 148 V C 0.619 176.702 176.094 -0.018 0.000 1.055 148 V CA -0.540 61.750 62.300 -0.017 0.000 1.050 148 V CB 1.591 33.408 31.823 -0.010 0.000 0.984 148 V HN 0.492 nan 8.190 nan 0.000 0.482 149 V N 4.665 124.563 119.914 -0.028 0.000 2.387 149 V HA 0.452 4.572 4.120 -0.000 0.000 0.260 149 V C 0.904 176.984 176.094 -0.023 0.000 1.054 149 V CA 0.355 62.639 62.300 -0.027 0.000 0.967 149 V CB 0.446 32.241 31.823 -0.047 0.000 1.036 149 V HN 1.032 nan 8.190 nan 0.000 0.481 150 G N 4.497 113.289 108.800 -0.013 0.000 2.441 150 G HA2 0.659 4.619 3.960 -0.000 0.000 0.334 150 G HA3 0.659 4.619 3.960 -0.000 0.000 0.334 150 G C -0.577 174.319 174.900 -0.008 0.000 1.161 150 G CA -0.997 44.097 45.100 -0.010 0.000 0.935 150 G HN 0.595 nan 8.290 nan 0.000 0.488 151 L N 0.933 122.152 121.223 -0.007 0.000 2.485 151 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 151 L C 0.807 177.676 176.870 -0.002 0.000 1.207 151 L CA 0.028 54.866 54.840 -0.004 0.000 0.855 151 L CB 0.525 42.582 42.059 -0.004 0.000 1.114 151 L HN 0.627 nan 8.230 nan 0.000 0.485 152 T N -0.249 114.304 114.554 -0.001 0.000 2.864 152 T HA 0.681 5.031 4.350 -0.000 0.000 0.289 152 T C -2.440 172.260 174.700 0.000 0.000 1.082 152 T CA -1.365 60.735 62.100 -0.000 0.000 1.009 152 T CB 1.530 70.399 68.868 0.001 0.000 1.234 152 T HN 0.323 nan 8.240 nan 0.000 0.526 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726