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 1vor_1_H DATA FIRST_RESID 5 DATA SEQUENCE GKQPIAVPSG VTVNAQDGVF KVKGPKGELT VPYNTELTVR QDGDQLLVER DATA SEQUENCE PSDAQKHRAL HGLTRTLVAN AVKGVSDGYT INLELRGVGF RAKLTGKALE DATA SEQUENCE MNIGYSHPVI IEPPAGVTFA VPEPTRIDVS GIDKQLVGQV AANVRKVRKP DATA SEQUENCE DAYHGKGVRF VGEQIALKAG KAGATGG 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.861 174.900 -0.064 0.000 0.946 5 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 6 K N -0.446 119.896 120.400 -0.096 0.000 2.213 6 K HA 0.868 5.188 4.320 0.000 0.000 0.254 6 K C 0.247 176.813 176.600 -0.057 0.000 1.062 6 K CA -0.602 55.647 56.287 -0.065 0.000 0.884 6 K CB 2.135 34.595 32.500 -0.067 0.000 1.437 6 K HN 0.655 nan 8.250 nan 0.000 0.464 7 Q N -1.532 118.242 119.800 -0.043 0.000 2.013 7 Q HA 0.137 4.477 4.340 0.000 0.000 0.158 7 Q C -2.222 173.760 176.000 -0.031 0.000 0.689 7 Q CA -0.165 55.617 55.803 -0.035 0.000 0.835 7 Q CB 0.063 28.789 28.738 -0.019 0.000 1.165 7 Q HN 0.517 nan 8.270 nan 0.000 0.343 8 P HA 0.194 nan 4.420 nan 0.000 0.270 8 P C -0.559 176.727 177.300 -0.024 0.000 1.221 8 P CA 0.563 63.651 63.100 -0.022 0.000 0.788 8 P CB 0.539 32.228 31.700 -0.018 0.000 0.904 9 I N -0.927 119.631 120.570 -0.020 0.000 3.203 9 I HA 0.544 4.714 4.170 0.000 0.000 0.321 9 I C -1.830 174.278 176.117 -0.016 0.000 1.415 9 I CA -0.919 60.369 61.300 -0.019 0.000 0.909 9 I CB 0.903 38.891 38.000 -0.021 0.000 1.260 9 I HN 0.299 nan 8.210 nan 0.000 0.499 10 A N 1.906 124.717 122.820 -0.014 0.000 2.466 10 A HA 0.822 5.142 4.320 0.000 0.000 0.291 10 A C -1.641 175.937 177.584 -0.010 0.000 1.234 10 A CA -0.335 51.694 52.037 -0.012 0.000 0.752 10 A CB 1.094 20.086 19.000 -0.013 0.000 1.153 10 A HN 1.426 nan 8.150 nan 0.000 0.458 11 V N 4.907 124.816 119.914 -0.009 0.000 2.915 11 V HA 0.549 4.669 4.120 0.000 0.000 0.282 11 V C -2.378 173.713 176.094 -0.005 0.000 1.445 11 V CA -1.035 61.261 62.300 -0.006 0.000 0.953 11 V CB 2.075 33.896 31.823 -0.004 0.000 1.140 11 V HN 0.888 nan 8.190 nan 0.000 0.440 12 P HA 0.207 nan 4.420 nan 0.000 0.339 12 P C -0.128 177.171 177.300 -0.001 0.000 1.413 12 P CA -0.057 63.042 63.100 -0.003 0.000 0.833 12 P CB 0.485 32.184 31.700 -0.001 0.000 2.004 13 S N -0.895 114.805 115.700 0.000 0.000 2.457 13 S HA 0.545 5.015 4.470 0.000 0.000 0.216 13 S C -0.060 174.542 174.600 0.004 0.000 1.392 13 S CA -0.180 58.021 58.200 0.001 0.000 1.102 13 S CB -1.412 61.789 63.200 0.001 0.000 1.114 13 S HN 0.748 nan 8.310 nan 0.000 0.484 14 G N 2.168 110.972 108.800 0.006 0.000 4.485 14 G HA2 0.489 4.449 3.960 0.000 0.000 0.238 14 G HA3 0.489 4.449 3.960 0.000 0.000 0.238 14 G C -1.164 173.743 174.900 0.013 0.000 1.216 14 G CA -0.083 45.023 45.100 0.010 0.000 0.611 14 G HN 0.973 nan 8.290 nan 0.000 0.422 15 V N -0.229 119.693 119.914 0.012 0.000 3.088 15 V HA 0.787 4.907 4.120 0.000 0.000 0.272 15 V C -1.571 174.533 176.094 0.016 0.000 1.611 15 V CA -0.304 62.006 62.300 0.016 0.000 0.990 15 V CB 2.059 33.891 31.823 0.014 0.000 1.234 15 V HN 0.438 nan 8.190 nan 0.000 0.453 16 T N 4.070 118.639 114.554 0.025 0.000 2.952 16 T HA 0.625 4.975 4.350 0.000 0.000 0.305 16 T C -1.236 173.492 174.700 0.047 0.000 1.064 16 T CA -0.284 61.833 62.100 0.029 0.000 1.008 16 T CB 1.729 70.616 68.868 0.032 0.000 1.078 16 T HN 0.989 nan 8.240 nan 0.000 0.459 17 V N 3.111 123.054 119.914 0.048 0.000 2.769 17 V HA 0.529 4.649 4.120 0.000 0.000 0.312 17 V C 0.157 176.357 176.094 0.177 0.000 1.058 17 V CA -0.708 61.647 62.300 0.092 0.000 0.952 17 V CB 1.657 33.464 31.823 -0.026 0.000 1.019 17 V HN 0.951 nan 8.190 nan 0.000 0.445 18 N N 2.810 121.728 118.700 0.364 0.000 2.285 18 N HA 0.621 5.361 4.740 0.000 0.000 0.278 18 N C -0.401 175.391 175.510 0.469 0.000 1.289 18 N CA 0.031 53.285 53.050 0.339 0.000 0.934 18 N CB 0.297 38.900 38.487 0.193 0.000 1.048 18 N HN 0.904 nan 8.380 nan 0.000 0.499 19 A N 0.286 123.282 122.820 0.293 0.000 2.642 19 A HA 0.156 4.476 4.320 0.000 0.000 0.261 19 A C -1.186 176.420 177.584 0.036 0.000 1.335 19 A CA -0.362 51.854 52.037 0.298 0.000 1.073 19 A CB -0.121 18.989 19.000 0.184 0.000 1.369 19 A HN 0.516 nan 8.150 nan 0.000 0.706 20 Q N 0.756 120.437 119.800 -0.199 0.000 3.412 20 Q HA 0.260 4.600 4.340 0.000 0.000 0.219 20 Q C -0.924 174.930 176.000 -0.242 0.000 0.913 20 Q CA -0.540 55.152 55.803 -0.185 0.000 0.722 20 Q CB 0.948 29.590 28.738 -0.161 0.000 1.385 20 Q HN 0.595 nan 8.270 nan 0.000 0.461 21 D N 0.988 121.317 120.400 -0.117 0.000 2.845 21 D HA -0.271 4.369 4.640 0.000 0.000 0.229 21 D C 0.935 177.192 176.300 -0.072 0.000 1.170 21 D CA 2.221 56.187 54.000 -0.057 0.000 0.717 21 D CB -0.572 40.206 40.800 -0.036 0.000 1.073 21 D HN 0.971 nan 8.370 nan 0.000 0.424 22 G N -2.999 105.641 108.800 -0.267 0.000 2.380 22 G HA2 -0.217 3.743 3.960 0.000 0.000 0.197 22 G HA3 -0.217 3.743 3.960 0.000 0.000 0.197 22 G C 0.246 174.887 174.900 -0.432 0.000 1.001 22 G CA -0.221 44.817 45.100 -0.103 0.000 0.668 22 G HN 0.515 nan 8.290 nan 0.000 0.483 23 V N 2.380 121.924 119.914 -0.616 0.000 2.446 23 V HA 0.601 4.721 4.120 0.000 0.000 0.276 23 V C 0.856 176.545 176.094 -0.676 0.000 1.030 23 V CA 0.832 62.883 62.300 -0.414 0.000 1.033 23 V CB 0.448 32.120 31.823 -0.252 0.000 0.993 23 V HN 0.273 nan 8.190 nan 0.000 0.477 24 F N 1.200 121.217 119.950 0.112 0.000 1.855 24 F HA 0.400 4.927 4.527 0.000 0.000 0.228 24 F C 0.741 176.581 175.800 0.068 0.000 1.236 24 F CA -0.715 57.340 58.000 0.091 0.000 1.308 24 F CB -0.634 38.438 39.000 0.121 0.000 1.877 24 F HN 0.300 nan 8.300 nan 0.000 0.272 25 K N 0.246 120.830 120.400 0.307 0.000 5.226 25 K HA -0.048 4.272 4.320 0.000 0.000 0.572 25 K C -0.637 176.042 176.600 0.131 0.000 2.579 25 K CA 0.427 56.815 56.287 0.168 0.000 2.030 25 K CB -0.825 31.737 32.500 0.103 0.000 2.527 25 K HN 0.226 nan 8.250 nan 0.000 0.150 26 V N -1.316 118.651 119.914 0.087 0.000 3.513 26 V HA 0.574 4.694 4.120 0.000 0.000 0.297 26 V C 0.683 176.807 176.094 0.051 0.000 1.058 26 V CA 0.070 62.407 62.300 0.062 0.000 1.003 26 V CB 1.595 33.447 31.823 0.048 0.000 1.236 26 V HN 0.900 nan 8.190 nan 0.000 0.436 27 K N -0.893 119.531 120.400 0.040 0.000 2.744 27 K HA 0.331 4.651 4.320 0.000 0.000 0.165 27 K C 0.533 177.150 176.600 0.028 0.000 1.171 27 K CA 0.465 56.772 56.287 0.033 0.000 1.150 27 K CB 0.283 32.804 32.500 0.034 0.000 0.862 27 K HN 1.058 nan 8.250 nan 0.000 0.460 28 G N 1.414 110.231 108.800 0.029 0.000 2.580 28 G HA2 0.157 4.117 3.960 0.000 0.000 0.225 28 G HA3 0.157 4.117 3.960 0.000 0.000 0.225 28 G C -2.144 172.773 174.900 0.028 0.000 1.521 28 G CA -0.544 44.573 45.100 0.028 0.000 1.068 28 G HN 0.102 nan 8.290 nan 0.000 0.564 29 P HA 0.179 nan 4.420 nan 0.000 0.264 29 P C -0.886 176.435 177.300 0.036 0.000 1.537 29 P CA 0.013 63.135 63.100 0.037 0.000 1.189 29 P CB 0.132 31.860 31.700 0.047 0.000 1.687 30 K N 1.621 122.033 120.400 0.021 0.000 6.692 30 K HA -0.114 4.206 4.320 0.000 0.000 0.775 30 K C 0.624 177.225 176.600 0.002 0.000 2.128 30 K CA 1.062 57.352 56.287 0.005 0.000 1.684 30 K CB -1.764 30.732 32.500 -0.007 0.000 1.997 30 K HN 0.687 nan 8.250 nan 0.000 0.306 31 G N 1.867 110.668 108.800 0.002 0.000 3.686 31 G HA2 0.087 4.047 3.960 0.000 0.000 0.132 31 G HA3 0.087 4.047 3.960 0.000 0.000 0.132 31 G C -0.350 174.554 174.900 0.007 0.000 1.319 31 G CA 0.541 45.644 45.100 0.005 0.000 1.060 31 G HN 0.696 nan 8.290 nan 0.000 0.487 32 E N 1.277 121.488 120.200 0.019 0.000 2.238 32 E HA -0.225 4.125 4.350 0.000 0.000 0.219 32 E C 0.131 176.745 176.600 0.023 0.000 1.275 32 E CA 0.033 56.447 56.400 0.023 0.000 0.714 32 E CB -1.725 27.983 29.700 0.013 0.000 1.154 32 E HN 0.290 nan 8.360 nan 0.000 0.363 33 L N 1.641 122.883 121.223 0.032 0.000 2.543 33 L HA 0.034 4.374 4.340 0.000 0.000 0.285 33 L C 0.364 177.256 176.870 0.036 0.000 1.236 33 L CA 1.343 56.202 54.840 0.032 0.000 0.871 33 L CB 0.394 42.481 42.059 0.048 0.000 1.121 33 L HN 0.411 nan 8.230 nan 0.000 0.501 34 T N 5.213 119.774 114.554 0.012 0.000 2.834 34 T HA 0.275 4.625 4.350 0.000 0.000 0.298 34 T C 1.369 176.065 174.700 -0.007 0.000 0.966 34 T CA -0.307 61.790 62.100 -0.005 0.000 1.141 34 T CB 0.882 69.734 68.868 -0.028 0.000 0.905 34 T HN 0.557 nan 8.240 nan 0.000 0.535 35 V N 1.808 121.723 119.914 0.002 0.000 2.627 35 V HA 0.299 4.419 4.120 0.000 0.000 0.239 35 V C -2.090 173.768 176.094 -0.393 0.000 1.077 35 V CA -0.616 61.673 62.300 -0.020 0.000 1.103 35 V CB -2.085 29.935 31.823 0.329 0.000 0.802 35 V HN 0.599 nan 8.190 nan 0.000 0.482 36 P HA -0.193 nan 4.420 nan 0.000 0.218 36 P C -1.383 175.591 177.300 -0.544 0.000 1.008 36 P CA 1.368 64.300 63.100 -0.279 0.000 0.795 36 P CB -0.744 30.836 31.700 -0.201 0.000 0.655 37 Y N 0.784 121.107 120.300 0.038 0.000 2.570 37 Y HA 0.361 4.911 4.550 -0.000 0.000 0.345 37 Y C 1.850 177.766 175.900 0.025 0.000 1.014 37 Y CA -0.770 57.369 58.100 0.065 0.000 1.063 37 Y CB 1.237 39.798 38.460 0.168 0.000 1.272 37 Y HN 0.172 nan 8.280 nan 0.000 0.477 38 N N -0.468 118.352 118.700 0.199 0.000 2.062 38 N HA -0.108 4.632 4.740 0.000 0.000 0.221 38 N C 0.674 176.231 175.510 0.078 0.000 1.230 38 N CA 1.516 54.623 53.050 0.096 0.000 0.958 38 N CB -0.063 38.463 38.487 0.066 0.000 1.021 38 N HN 0.666 nan 8.380 nan 0.000 0.400 39 T N -1.397 113.191 114.554 0.056 0.000 3.200 39 T HA 0.097 4.447 4.350 0.000 0.000 0.259 39 T C 0.350 175.075 174.700 0.042 0.000 0.855 39 T CA -0.226 61.901 62.100 0.045 0.000 0.865 39 T CB 0.070 68.955 68.868 0.029 0.000 1.270 39 T HN 0.138 nan 8.240 nan 0.000 0.563 40 E N 0.680 120.895 120.200 0.024 0.000 2.478 40 E HA 0.235 4.585 4.350 0.000 0.000 0.194 40 E C -0.193 176.389 176.600 -0.029 0.000 1.045 40 E CA 0.243 56.658 56.400 0.026 0.000 0.868 40 E CB 0.562 30.268 29.700 0.010 0.000 0.885 40 E HN 0.340 nan 8.360 nan 0.000 0.505 41 L N 0.117 121.317 121.223 -0.039 0.000 2.385 41 L HA 0.297 4.637 4.340 0.000 0.000 0.273 41 L C 0.495 177.391 176.870 0.043 0.000 0.990 41 L CA 0.094 54.898 54.840 -0.061 0.000 0.821 41 L CB 1.958 43.957 42.059 -0.099 0.000 1.279 41 L HN -0.108 nan 8.230 nan 0.000 0.412 42 T N 0.454 115.031 114.554 0.038 0.000 3.550 42 T HA 0.279 4.629 4.350 0.000 0.000 0.186 42 T C -0.220 174.512 174.700 0.053 0.000 0.864 42 T CA 0.276 62.454 62.100 0.130 0.000 0.981 42 T CB 0.515 69.473 68.868 0.151 0.000 1.099 42 T HN 0.217 nan 8.240 nan 0.000 0.308 43 V N 1.977 121.907 119.914 0.026 0.000 3.598 43 V HA -0.115 4.005 4.120 0.000 0.000 0.514 43 V C -0.284 175.800 176.094 -0.017 0.000 0.682 43 V CA 0.050 62.327 62.300 -0.038 0.000 2.068 43 V CB -0.351 31.399 31.823 -0.123 0.000 2.488 43 V HN 0.785 nan 8.190 nan 0.000 0.512 44 R N 1.876 122.369 120.500 -0.012 0.000 2.854 44 R HA 0.594 4.934 4.340 0.000 0.000 0.271 44 R C -0.118 176.165 176.300 -0.029 0.000 0.996 44 R CA -0.816 55.297 56.100 0.021 0.000 0.961 44 R CB 1.791 32.121 30.300 0.049 0.000 1.182 44 R HN 0.867 nan 8.270 nan 0.000 0.479 45 Q N 0.855 120.646 119.800 -0.015 0.000 2.432 45 Q HA -0.059 4.281 4.340 0.000 0.000 0.264 45 Q C -0.689 175.303 176.000 -0.014 0.000 1.035 45 Q CA 0.842 56.629 55.803 -0.028 0.000 0.908 45 Q CB 0.750 29.485 28.738 -0.005 0.000 1.280 45 Q HN 0.654 nan 8.270 nan 0.000 0.455 46 D N 0.671 121.060 120.400 -0.018 0.000 2.594 46 D HA 0.325 4.965 4.640 0.000 0.000 0.256 46 D C -0.344 175.951 176.300 -0.009 0.000 1.393 46 D CA 0.838 54.831 54.000 -0.011 0.000 0.797 46 D CB 0.346 41.137 40.800 -0.015 0.000 1.110 46 D HN 0.783 nan 8.370 nan 0.000 0.495 47 G N 0.411 109.206 108.800 -0.009 0.000 2.318 47 G HA2 -0.220 3.740 3.960 0.000 0.000 0.367 47 G HA3 -0.220 3.740 3.960 0.000 0.000 0.367 47 G C 0.273 175.168 174.900 -0.009 0.000 1.260 47 G CA -0.140 44.956 45.100 -0.006 0.000 1.055 47 G HN 0.052 nan 8.290 nan 0.000 0.484 48 D N -0.119 120.277 120.400 -0.007 0.000 2.221 48 D HA 0.018 4.658 4.640 0.000 0.000 0.204 48 D C 1.325 177.617 176.300 -0.012 0.000 0.982 48 D CA 1.907 55.903 54.000 -0.008 0.000 0.857 48 D CB 0.171 40.968 40.800 -0.006 0.000 0.934 48 D HN 0.382 nan 8.370 nan 0.000 0.475 49 Q N -0.501 119.290 119.800 -0.014 0.000 2.293 49 Q HA 0.435 4.775 4.340 0.000 0.000 0.216 49 Q C -0.039 175.946 176.000 -0.025 0.000 1.003 49 Q CA -0.711 55.081 55.803 -0.018 0.000 0.995 49 Q CB 1.112 29.841 28.738 -0.015 0.000 1.172 49 Q HN 0.041 nan 8.270 nan 0.000 0.518 50 L N -0.399 120.807 121.223 -0.028 0.000 2.171 50 L HA 0.604 4.944 4.340 0.000 0.000 0.253 50 L C -0.289 176.566 176.870 -0.025 0.000 1.054 50 L CA -0.630 54.187 54.840 -0.037 0.000 0.927 50 L CB 0.384 42.411 42.059 -0.053 0.000 1.513 50 L HN 0.473 nan 8.230 nan 0.000 0.471 51 L N -1.169 120.040 121.223 -0.023 0.000 2.332 51 L HA 0.745 5.085 4.340 0.000 0.000 0.242 51 L C -0.772 176.108 176.870 0.018 0.000 1.127 51 L CA -0.692 54.144 54.840 -0.007 0.000 0.948 51 L CB 1.985 44.039 42.059 -0.010 0.000 1.553 51 L HN 0.234 nan 8.230 nan 0.000 0.419 52 V N 0.455 120.389 119.914 0.034 0.000 2.914 52 V HA 0.831 4.951 4.120 0.000 0.000 0.314 52 V C -1.455 174.655 176.094 0.028 0.000 1.084 52 V CA -0.223 62.133 62.300 0.094 0.000 0.963 52 V CB 1.893 33.783 31.823 0.111 0.000 1.025 52 V HN 0.850 nan 8.190 nan 0.000 0.432 53 E N 5.054 125.236 120.200 -0.029 0.000 2.410 53 E HA 0.634 4.984 4.350 0.000 0.000 0.269 53 E C -1.089 175.373 176.600 -0.230 0.000 0.937 53 E CA -1.354 54.975 56.400 -0.118 0.000 0.793 53 E CB 2.149 31.787 29.700 -0.103 0.000 1.314 53 E HN 0.598 nan 8.360 nan 0.000 0.447 54 R N 0.734 121.080 120.500 -0.258 0.000 2.891 54 R HA 0.323 4.663 4.340 0.000 0.000 0.202 54 R C -2.450 173.613 176.300 -0.396 0.000 1.510 54 R CA -0.463 55.376 56.100 -0.435 0.000 1.294 54 R CB 0.117 30.267 30.300 -0.250 0.000 1.556 54 R HN 0.368 nan 8.270 nan 0.000 0.694 55 P HA 0.134 nan 4.420 nan 0.000 0.247 55 P C -1.001 176.186 177.300 -0.189 0.000 1.225 55 P CA 0.410 63.392 63.100 -0.195 0.000 0.768 55 P CB 0.579 32.243 31.700 -0.060 0.000 1.020 56 S N 0.122 115.623 115.700 -0.332 0.000 2.582 56 S HA 0.238 4.707 4.470 0.000 0.000 0.296 56 S C -1.220 173.281 174.600 -0.166 0.000 1.118 56 S CA -0.987 57.111 58.200 -0.170 0.000 0.947 56 S CB 0.218 63.401 63.200 -0.028 0.000 1.131 56 S HN 0.083 nan 8.310 nan 0.000 0.453 57 D N 4.253 124.600 120.400 -0.089 0.000 2.341 57 D HA 0.541 5.181 4.640 0.000 0.000 0.235 57 D C 0.944 177.240 176.300 -0.006 0.000 1.265 57 D CA 0.624 54.594 54.000 -0.051 0.000 0.888 57 D CB 0.387 41.168 40.800 -0.032 0.000 1.192 57 D HN 1.467 nan 8.370 nan 0.000 0.462 58 A N 0.203 123.027 122.820 0.007 0.000 6.086 58 A HA -0.196 4.124 4.320 0.000 0.000 0.252 58 A C 0.048 177.667 177.584 0.057 0.000 2.197 58 A CA 0.508 52.562 52.037 0.029 0.000 0.706 58 A CB -1.447 17.568 19.000 0.025 0.000 1.023 58 A HN 0.738 nan 8.150 nan 0.000 0.358 59 Q N 0.367 120.199 119.800 0.054 0.000 2.489 59 Q HA 0.302 4.642 4.340 0.000 0.000 0.231 59 Q C 0.292 176.339 176.000 0.079 0.000 1.273 59 Q CA 0.621 56.462 55.803 0.062 0.000 0.898 59 Q CB 0.349 29.113 28.738 0.042 0.000 1.545 59 Q HN 0.542 nan 8.270 nan 0.000 0.538 60 K N 0.427 120.904 120.400 0.128 0.000 2.504 60 K HA 0.058 4.378 4.320 0.000 0.000 0.189 60 K C -0.179 176.521 176.600 0.167 0.000 1.803 60 K CA 0.180 56.561 56.287 0.157 0.000 1.040 60 K CB 0.699 33.331 32.500 0.219 0.000 1.587 60 K HN 0.360 nan 8.250 nan 0.000 0.584 61 H N -0.269 118.822 119.070 0.035 0.000 2.907 61 H HA 0.353 4.909 4.556 0.000 0.000 0.233 61 H C -0.384 175.025 175.328 0.135 0.000 1.285 61 H CA -0.193 55.892 56.048 0.060 0.000 0.981 61 H CB 0.651 30.393 29.762 -0.034 0.000 2.255 61 H HN -0.198 nan 8.280 nan 0.000 0.601 62 R N 0.296 120.892 120.500 0.161 0.000 2.583 62 R HA 0.566 4.906 4.340 0.000 0.000 0.282 62 R C -0.052 176.289 176.300 0.068 0.000 1.288 62 R CA 0.485 56.655 56.100 0.116 0.000 1.415 62 R CB 0.607 30.965 30.300 0.097 0.000 1.331 62 R HN 0.319 nan 8.270 nan 0.000 0.719 63 A N -0.626 122.230 122.820 0.060 0.000 2.011 63 A HA 0.174 4.494 4.320 0.000 0.000 0.170 63 A C 0.389 177.996 177.584 0.039 0.000 1.938 63 A CA -0.001 52.059 52.037 0.038 0.000 1.498 63 A CB 0.537 19.555 19.000 0.030 0.000 1.619 63 A HN 0.109 nan 8.150 nan 0.000 0.343 64 L N 0.777 122.028 121.223 0.046 0.000 3.016 64 L HA 0.391 4.731 4.340 0.000 0.000 0.267 64 L C -0.048 176.890 176.870 0.114 0.000 1.182 64 L CA 0.787 55.663 54.840 0.061 0.000 0.997 64 L CB -0.132 41.942 42.059 0.025 0.000 1.354 64 L HN 0.642 nan 8.230 nan 0.000 0.569 65 H N -1.088 117.977 119.070 -0.008 0.000 3.060 65 H HA 0.441 4.997 4.556 0.000 0.000 0.330 65 H C 0.159 175.504 175.328 0.027 0.000 1.305 65 H CA 0.726 56.777 56.048 0.005 0.000 1.209 65 H CB 2.284 32.049 29.762 0.006 0.000 1.913 65 H HN 0.003 nan 8.280 nan 0.000 0.534 66 G N 2.006 110.450 108.800 -0.594 0.000 2.164 66 G HA2 -0.120 3.840 3.960 0.000 0.000 0.154 66 G HA3 -0.120 3.840 3.960 0.000 0.000 0.154 66 G C -0.468 174.291 174.900 -0.236 0.000 1.014 66 G CA 0.072 44.989 45.100 -0.305 0.000 0.683 66 G HN 0.800 nan 8.290 nan 0.000 0.500 67 L N 0.812 121.861 121.223 -0.291 0.000 2.310 67 L HA 0.409 4.749 4.340 0.000 0.000 0.266 67 L C 1.031 177.820 176.870 -0.134 0.000 1.432 67 L CA 0.999 55.744 54.840 -0.158 0.000 0.696 67 L CB -0.243 41.767 42.059 -0.081 0.000 0.898 67 L HN 0.431 nan 8.230 nan 0.000 0.534 68 T N -3.812 110.627 114.554 -0.191 0.000 3.026 68 T HA 0.217 4.567 4.350 0.000 0.000 0.245 68 T C 1.405 176.053 174.700 -0.086 0.000 1.004 68 T CA -0.114 61.923 62.100 -0.106 0.000 1.069 68 T CB -0.009 68.800 68.868 -0.097 0.000 1.005 68 T HN 0.213 nan 8.240 nan 0.000 0.472 69 R N 1.608 122.046 120.500 -0.104 0.000 2.346 69 R HA 0.245 4.585 4.340 0.000 0.000 0.225 69 R C 0.906 177.173 176.300 -0.055 0.000 0.987 69 R CA 0.379 56.433 56.100 -0.077 0.000 1.106 69 R CB -0.377 29.879 30.300 -0.073 0.000 1.090 69 R HN 0.479 nan 8.270 nan 0.000 0.502 70 T N -0.181 114.343 114.554 -0.049 0.000 3.044 70 T HA 0.112 4.462 4.350 0.000 0.000 0.237 70 T C 1.766 176.459 174.700 -0.011 0.000 1.001 70 T CA 0.020 62.100 62.100 -0.032 0.000 1.160 70 T CB 0.086 68.931 68.868 -0.038 0.000 0.889 70 T HN 0.128 nan 8.240 nan 0.000 0.442 71 L N 2.050 123.276 121.223 0.005 0.000 2.551 71 L HA -0.055 4.285 4.340 0.000 0.000 0.230 71 L C 2.320 179.208 176.870 0.030 0.000 1.163 71 L CA 0.304 55.161 54.840 0.027 0.000 0.826 71 L CB -0.677 41.420 42.059 0.063 0.000 0.943 71 L HN 0.145 nan 8.230 nan 0.000 0.452 72 V N 0.051 119.973 119.914 0.013 0.000 2.392 72 V HA -0.331 3.789 4.120 0.000 0.000 0.249 72 V C 2.778 178.880 176.094 0.013 0.000 1.059 72 V CA 1.738 64.043 62.300 0.009 0.000 1.051 72 V CB -0.907 30.907 31.823 -0.014 0.000 0.658 72 V HN 0.557 nan 8.190 nan 0.000 0.455 73 A N 0.743 123.568 122.820 0.007 0.000 1.917 73 A HA -0.334 3.986 4.320 0.000 0.000 0.219 73 A C 2.060 179.655 177.584 0.019 0.000 1.182 73 A CA 2.378 54.421 52.037 0.010 0.000 0.633 73 A CB -0.970 18.031 19.000 0.002 0.000 0.819 73 A HN 0.621 nan 8.150 nan 0.000 0.448 74 N N -0.228 118.484 118.700 0.019 0.000 2.334 74 N HA -0.075 4.665 4.740 0.000 0.000 0.187 74 N C 1.268 176.793 175.510 0.025 0.000 1.016 74 N CA 1.721 54.783 53.050 0.020 0.000 0.879 74 N CB -0.215 38.283 38.487 0.018 0.000 0.965 74 N HN 0.413 nan 8.380 nan 0.000 0.438 75 A N -1.329 121.510 122.820 0.031 0.000 2.229 75 A HA 0.248 4.568 4.320 0.000 0.000 0.211 75 A C 2.061 179.670 177.584 0.042 0.000 1.193 75 A CA -0.007 52.051 52.037 0.035 0.000 0.879 75 A CB 0.024 19.047 19.000 0.039 0.000 0.911 75 A HN 0.116 nan 8.150 nan 0.000 0.492 76 V N 0.627 120.563 119.914 0.038 0.000 2.343 76 V HA -0.154 3.966 4.120 0.000 0.000 0.247 76 V C 0.912 177.046 176.094 0.066 0.000 1.051 76 V CA 1.529 63.852 62.300 0.038 0.000 1.036 76 V CB -0.646 31.190 31.823 0.021 0.000 0.654 76 V HN 0.383 nan 8.190 nan 0.000 0.451 77 K N 0.917 121.369 120.400 0.086 0.000 2.062 77 K HA 0.364 4.684 4.320 0.000 0.000 0.251 77 K C 0.821 177.585 176.600 0.273 0.000 1.113 77 K CA 0.900 57.288 56.287 0.170 0.000 1.096 77 K CB -0.245 32.352 32.500 0.161 0.000 1.099 77 K HN 0.451 nan 8.250 nan 0.000 0.350 78 G N 0.100 109.081 108.800 0.303 0.000 3.033 78 G HA2 -0.256 3.704 3.960 0.000 0.000 0.196 78 G HA3 -0.256 3.704 3.960 0.000 0.000 0.196 78 G C 0.734 175.737 174.900 0.172 0.000 1.078 78 G CA -0.079 45.230 45.100 0.348 0.000 0.805 78 G HN 0.379 nan 8.290 nan 0.000 0.472 79 V N 0.690 120.664 119.914 0.100 0.000 3.141 79 V HA 0.433 4.553 4.120 0.000 0.000 0.265 79 V C 1.689 177.814 176.094 0.051 0.000 1.126 79 V CA 3.295 65.633 62.300 0.063 0.000 1.141 79 V CB 0.737 32.587 31.823 0.044 0.000 0.743 79 V HN 1.121 nan 8.190 nan 0.000 0.492 80 S N -2.344 113.388 115.700 0.052 0.000 2.571 80 S HA 0.065 4.535 4.470 0.000 0.000 0.205 80 S C 0.432 175.033 174.600 0.002 0.000 0.865 80 S CA 0.281 58.494 58.200 0.023 0.000 1.315 80 S CB -0.505 62.702 63.200 0.013 0.000 0.952 80 S HN 0.638 nan 8.310 nan 0.000 0.363 81 D N 0.854 121.260 120.400 0.010 0.000 2.380 81 D HA 0.545 5.185 4.640 0.000 0.000 0.254 81 D C 0.689 176.928 176.300 -0.101 0.000 1.288 81 D CA 1.079 55.064 54.000 -0.025 0.000 1.008 81 D CB 0.816 41.618 40.800 0.003 0.000 1.099 81 D HN 0.441 nan 8.370 nan 0.000 0.537 82 G N -1.606 107.083 108.800 -0.185 0.000 2.753 82 G HA2 0.623 4.583 3.960 0.000 0.000 0.285 82 G HA3 0.623 4.583 3.960 0.000 0.000 0.285 82 G C -1.605 173.072 174.900 -0.372 0.000 1.344 82 G CA -0.543 44.262 45.100 -0.492 0.000 1.050 82 G HN 0.549 nan 8.290 nan 0.000 0.532 83 Y N -3.857 116.438 120.300 -0.009 0.000 2.604 83 Y HA 0.703 5.253 4.550 0.000 0.000 0.331 83 Y C 0.218 176.113 175.900 -0.009 0.000 1.158 83 Y CA -0.497 57.595 58.100 -0.013 0.000 1.056 83 Y CB 1.531 39.981 38.460 -0.016 0.000 1.330 83 Y HN 0.688 nan 8.280 nan 0.000 0.457 84 T N 0.683 115.324 114.554 0.145 0.000 3.739 84 T HA 0.145 4.495 4.350 0.000 0.000 0.306 84 T C -0.416 174.332 174.700 0.080 0.000 0.912 84 T CA 0.680 62.840 62.100 0.099 0.000 1.117 84 T CB -0.455 68.433 68.868 0.032 0.000 1.129 84 T HN 1.329 nan 8.240 nan 0.000 0.514 85 I N 1.905 122.512 120.570 0.061 0.000 4.803 85 I HA -0.180 3.990 4.170 0.000 0.000 0.126 85 I C -1.163 174.999 176.117 0.075 0.000 1.178 85 I CA 0.650 61.984 61.300 0.056 0.000 2.663 85 I CB -1.989 36.036 38.000 0.042 0.000 1.913 85 I HN 0.404 nan 8.210 nan 0.000 0.326 86 N N 5.985 124.733 118.700 0.079 0.000 2.407 86 N HA 0.814 5.554 4.740 0.000 0.000 0.277 86 N C -0.878 174.705 175.510 0.122 0.000 0.995 86 N CA -0.807 52.299 53.050 0.094 0.000 0.903 86 N CB 1.669 40.196 38.487 0.066 0.000 1.218 86 N HN 0.321 nan 8.380 nan 0.000 0.487 87 L N 1.440 122.760 121.223 0.162 0.000 2.277 87 L HA 0.565 4.905 4.340 0.000 0.000 0.254 87 L C -0.257 176.769 176.870 0.261 0.000 1.044 87 L CA -0.669 54.285 54.840 0.190 0.000 0.842 87 L CB 1.630 43.801 42.059 0.186 0.000 1.422 87 L HN 0.467 nan 8.230 nan 0.000 0.422 88 E N 0.090 120.452 120.200 0.271 0.000 2.404 88 E HA 0.842 5.192 4.350 0.000 0.000 0.264 88 E C -1.608 175.217 176.600 0.375 0.000 0.946 88 E CA -0.684 55.968 56.400 0.419 0.000 0.806 88 E CB 2.005 31.831 29.700 0.210 0.000 1.334 88 E HN 0.164 nan 8.360 nan 0.000 0.429 89 L N 0.537 122.005 121.223 0.408 0.000 2.556 89 L HA 0.415 4.755 4.340 0.000 0.000 0.257 89 L C -0.878 176.057 176.870 0.109 0.000 0.955 89 L CA -0.335 54.542 54.840 0.061 0.000 0.850 89 L CB 2.135 43.940 42.059 -0.423 0.000 1.398 89 L HN 0.541 nan 8.230 nan 0.000 0.412 90 R N 1.217 121.739 120.500 0.037 0.000 2.549 90 R HA 0.245 4.585 4.340 0.000 0.000 0.361 90 R C 0.517 176.846 176.300 0.049 0.000 0.969 90 R CA 0.212 56.355 56.100 0.071 0.000 1.158 90 R CB 1.285 31.649 30.300 0.107 0.000 1.456 90 R HN 0.705 nan 8.270 nan 0.000 0.540 91 G N 1.463 110.255 108.800 -0.012 0.000 2.741 91 G HA2 0.327 4.287 3.960 0.000 0.000 0.301 91 G HA3 0.327 4.287 3.960 0.000 0.000 0.301 91 G C 0.298 175.178 174.900 -0.033 0.000 0.834 91 G CA -0.053 45.036 45.100 -0.019 0.000 1.683 91 G HN -0.007 nan 8.290 nan 0.000 0.506 92 V N 1.413 121.328 119.914 0.001 0.000 5.406 92 V HA -0.066 4.054 4.120 0.000 0.000 0.323 92 V C 1.364 177.451 176.094 -0.013 0.000 0.668 92 V CA 1.163 63.459 62.300 -0.008 0.000 1.227 92 V CB -1.783 30.023 31.823 -0.028 0.000 1.455 92 V HN 2.442 nan 8.190 nan 0.000 0.456 93 G N 2.991 111.805 108.800 0.024 0.000 2.888 93 G HA2 -0.110 3.850 3.960 0.000 0.000 0.441 93 G HA3 -0.110 3.850 3.960 0.000 0.000 0.441 93 G C -0.753 174.202 174.900 0.092 0.000 1.461 93 G CA 0.191 45.326 45.100 0.058 0.000 0.897 93 G HN 1.988 nan 8.290 nan 0.000 0.547 94 F N 1.526 121.472 119.950 -0.006 0.000 2.959 94 F HA 0.603 5.130 4.527 -0.000 0.000 0.379 94 F C 0.130 175.923 175.800 -0.012 0.000 1.215 94 F CA -1.046 56.950 58.000 -0.005 0.000 1.190 94 F CB 0.751 39.755 39.000 0.006 0.000 1.574 94 F HN 0.444 nan 8.300 nan 0.000 0.575 95 R N 3.816 124.453 120.500 0.227 0.000 2.538 95 R HA 0.822 5.162 4.340 0.000 0.000 0.292 95 R C -1.519 174.820 176.300 0.065 0.000 1.008 95 R CA -0.984 55.203 56.100 0.145 0.000 0.896 95 R CB 1.818 32.154 30.300 0.060 0.000 1.187 95 R HN 0.525 nan 8.270 nan 0.000 0.440 96 A N 2.911 125.765 122.820 0.057 0.000 2.513 96 A HA 0.502 4.822 4.320 0.000 0.000 0.285 96 A C -1.010 176.519 177.584 -0.092 0.000 1.047 96 A CA -0.721 51.280 52.037 -0.060 0.000 0.864 96 A CB 1.337 20.291 19.000 -0.077 0.000 1.373 96 A HN 0.363 nan 8.150 nan 0.000 0.403 97 K N 1.352 121.674 120.400 -0.130 0.000 2.350 97 K HA 0.686 5.006 4.320 0.000 0.000 0.241 97 K C 0.551 177.059 176.600 -0.153 0.000 0.994 97 K CA -0.522 55.706 56.287 -0.099 0.000 0.839 97 K CB 1.940 34.412 32.500 -0.046 0.000 1.244 97 K HN 0.792 nan 8.250 nan 0.000 0.443 98 L N -1.908 119.271 121.223 -0.073 0.000 2.586 98 L HA 0.280 4.620 4.340 0.000 0.000 0.204 98 L C 1.043 177.912 176.870 -0.001 0.000 1.053 98 L CA 0.198 55.014 54.840 -0.040 0.000 0.856 98 L CB -0.414 41.689 42.059 0.074 0.000 1.192 98 L HN 0.719 nan 8.230 nan 0.000 0.484 99 T N -0.131 114.429 114.554 0.011 0.000 3.703 99 T HA -0.049 4.301 4.350 0.000 0.000 0.363 99 T C 0.644 175.356 174.700 0.020 0.000 0.761 99 T CA 1.551 63.659 62.100 0.013 0.000 1.855 99 T CB -1.454 67.415 68.868 0.002 0.000 1.827 99 T HN 1.391 nan 8.240 nan 0.000 0.732 100 G N 0.199 109.021 108.800 0.036 0.000 1.930 100 G HA2 0.120 4.080 3.960 0.000 0.000 0.054 100 G HA3 0.120 4.080 3.960 0.000 0.000 0.054 100 G C -0.825 174.112 174.900 0.062 0.000 0.902 100 G CA -0.061 45.062 45.100 0.039 0.000 1.168 100 G HN 0.534 nan 8.290 nan 0.000 0.383 101 K N 0.856 121.292 120.400 0.061 0.000 3.262 101 K HA 0.637 4.957 4.320 0.000 0.000 0.166 101 K C -0.638 176.010 176.600 0.080 0.000 1.091 101 K CA 0.374 56.715 56.287 0.091 0.000 0.798 101 K CB 1.565 34.106 32.500 0.068 0.000 0.953 101 K HN 1.296 nan 8.250 nan 0.000 0.588 102 A N 1.645 124.500 122.820 0.058 0.000 2.913 102 A HA 0.188 4.508 4.320 0.000 0.000 0.284 102 A C -1.056 176.491 177.584 -0.061 0.000 1.273 102 A CA -0.673 51.374 52.037 0.016 0.000 0.899 102 A CB 0.176 19.181 19.000 0.009 0.000 1.444 102 A HN 0.407 nan 8.150 nan 0.000 0.586 103 L N 0.814 121.941 121.223 -0.159 0.000 2.483 103 L HA 0.226 4.566 4.340 0.000 0.000 0.276 103 L C 1.566 178.321 176.870 -0.192 0.000 1.213 103 L CA 0.706 55.335 54.840 -0.352 0.000 0.843 103 L CB 0.653 42.200 42.059 -0.853 0.000 1.107 103 L HN 0.724 nan 8.230 nan 0.000 0.487 104 E N 3.501 123.602 120.200 -0.166 0.000 2.201 104 E HA 0.018 4.368 4.350 0.000 0.000 0.193 104 E C 0.009 176.548 176.600 -0.100 0.000 0.957 104 E CA 0.328 56.668 56.400 -0.100 0.000 0.858 104 E CB 0.309 29.966 29.700 -0.072 0.000 0.816 104 E HN 0.725 nan 8.360 nan 0.000 0.475 105 M N 1.189 120.714 119.600 -0.125 0.000 4.043 105 M HA -0.211 4.269 4.480 0.000 0.000 0.157 105 M C -1.227 175.015 176.300 -0.098 0.000 1.531 105 M CA 0.411 55.640 55.300 -0.119 0.000 1.096 105 M CB -1.467 31.062 32.600 -0.119 0.000 1.346 105 M HN -0.042 nan 8.290 nan 0.000 0.195 106 N N 4.377 123.027 118.700 -0.083 0.000 2.521 106 N HA 0.761 5.501 4.740 0.000 0.000 0.236 106 N C -0.670 174.787 175.510 -0.087 0.000 1.067 106 N CA -0.566 52.443 53.050 -0.069 0.000 0.939 106 N CB 1.044 39.508 38.487 -0.037 0.000 1.201 106 N HN 0.584 nan 8.380 nan 0.000 0.511 107 I N 0.838 121.337 120.570 -0.118 0.000 2.715 107 I HA 0.426 4.596 4.170 0.000 0.000 0.288 107 I C 0.655 176.638 176.117 -0.224 0.000 1.371 107 I CA 0.270 61.482 61.300 -0.148 0.000 1.056 107 I CB 0.962 38.864 38.000 -0.163 0.000 1.339 107 I HN 0.666 nan 8.210 nan 0.000 0.425 108 G N 7.690 116.383 108.800 -0.177 0.000 2.557 108 G HA2 -0.320 3.640 3.960 0.000 0.000 0.292 108 G HA3 -0.320 3.640 3.960 0.000 0.000 0.292 108 G C -0.484 174.345 174.900 -0.119 0.000 1.162 108 G CA 0.661 45.635 45.100 -0.209 0.000 0.964 108 G HN 1.127 nan 8.290 nan 0.000 0.541 109 Y N 0.400 120.712 120.300 0.020 0.000 2.301 109 Y HA 0.768 5.318 4.550 -0.000 0.000 0.325 109 Y C 1.574 177.508 175.900 0.056 0.000 1.203 109 Y CA -0.246 57.878 58.100 0.040 0.000 1.255 109 Y CB 1.181 39.670 38.460 0.049 0.000 1.232 109 Y HN 0.270 nan 8.280 nan 0.000 0.501 110 S N -0.253 115.595 115.700 0.247 0.000 2.500 110 S HA -0.193 4.277 4.470 0.000 0.000 0.239 110 S C 0.326 175.033 174.600 0.178 0.000 0.989 110 S CA 0.785 59.076 58.200 0.151 0.000 0.951 110 S CB -0.907 62.350 63.200 0.095 0.000 0.759 110 S HN 0.797 nan 8.310 nan 0.000 0.523 111 H N 3.288 122.486 119.070 0.213 0.000 3.089 111 H HA 0.116 4.672 4.556 0.000 0.000 0.262 111 H C -1.106 174.367 175.328 0.241 0.000 1.160 111 H CA -1.709 54.432 56.048 0.155 0.000 1.482 111 H CB 0.501 30.261 29.762 -0.003 0.000 1.511 111 H HN 0.051 nan 8.280 nan 0.000 0.483 112 P HA -0.309 nan 4.420 nan 0.000 0.228 112 P C -0.316 177.088 177.300 0.173 0.000 0.821 112 P CA 1.261 64.416 63.100 0.091 0.000 1.093 112 P CB 0.047 31.743 31.700 -0.006 0.000 0.688 113 V N -1.219 118.789 119.914 0.156 0.000 3.457 113 V HA -0.151 3.969 4.120 0.000 0.000 0.472 113 V C 1.074 177.217 176.094 0.081 0.000 0.682 113 V CA 0.556 62.950 62.300 0.157 0.000 1.992 113 V CB -1.591 30.374 31.823 0.236 0.000 2.437 113 V HN 0.269 nan 8.190 nan 0.000 0.499 114 I N 4.510 125.112 120.570 0.053 0.000 4.323 114 I HA 0.362 4.532 4.170 0.000 0.000 0.328 114 I C 1.124 177.261 176.117 0.034 0.000 1.310 114 I CA 1.012 62.328 61.300 0.027 0.000 1.186 114 I CB -0.038 37.970 38.000 0.014 0.000 1.130 114 I HN 1.041 nan 8.210 nan 0.000 0.411 115 I N 0.808 121.407 120.570 0.049 0.000 9.107 115 I HA -0.319 3.851 4.170 0.000 0.000 0.126 115 I C -0.462 175.695 176.117 0.066 0.000 1.831 115 I CA 0.510 61.847 61.300 0.062 0.000 2.089 115 I CB -0.067 37.983 38.000 0.084 0.000 3.893 115 I HN 0.295 nan 8.210 nan 0.000 0.185 116 E N 4.743 124.988 120.200 0.075 0.000 2.267 116 E HA 0.564 4.914 4.350 0.000 0.000 0.248 116 E C -2.542 174.119 176.600 0.102 0.000 0.899 116 E CA -2.105 54.340 56.400 0.075 0.000 0.764 116 E CB 1.217 30.946 29.700 0.048 0.000 1.227 116 E HN 0.488 nan 8.360 nan 0.000 0.421 117 P HA 0.028 nan 4.420 nan 0.000 0.257 117 P C -2.471 174.876 177.300 0.078 0.000 1.189 117 P CA -0.511 62.712 63.100 0.205 0.000 0.780 117 P CB 0.143 32.084 31.700 0.402 0.000 0.772 118 P HA -0.037 nan 4.420 nan 0.000 0.274 118 P C 0.750 178.033 177.300 -0.028 0.000 1.264 118 P CA -0.114 62.979 63.100 -0.013 0.000 0.795 118 P CB 0.460 32.138 31.700 -0.036 0.000 1.064 119 A N 0.814 123.615 122.820 -0.032 0.000 1.848 119 A HA -0.111 4.209 4.320 0.000 0.000 0.211 119 A C 2.339 179.884 177.584 -0.066 0.000 1.225 119 A CA 2.323 54.337 52.037 -0.037 0.000 0.637 119 A CB -2.120 16.858 19.000 -0.036 0.000 0.867 119 A HN 0.610 nan 8.150 nan 0.000 0.463 120 G N -1.397 107.350 108.800 -0.087 0.000 2.485 120 G HA2 -0.033 3.927 3.960 0.000 0.000 0.221 120 G HA3 -0.033 3.927 3.960 0.000 0.000 0.221 120 G C 0.985 175.788 174.900 -0.161 0.000 1.115 120 G CA 1.406 46.431 45.100 -0.125 0.000 0.751 120 G HN 0.583 nan 8.290 nan 0.000 0.567 121 V N 0.301 120.106 119.914 -0.182 0.000 3.342 121 V HA 0.152 4.272 4.120 0.000 0.000 0.322 121 V C 1.939 177.774 176.094 -0.432 0.000 1.370 121 V CA 0.682 62.809 62.300 -0.288 0.000 1.170 121 V CB 0.051 31.702 31.823 -0.286 0.000 1.101 121 V HN 0.285 nan 8.190 nan 0.000 0.442 122 T N 1.892 116.314 114.554 -0.219 0.000 3.570 122 T HA 0.046 4.396 4.350 0.000 0.000 0.258 122 T C 0.222 174.980 174.700 0.098 0.000 1.178 122 T CA 0.299 62.351 62.100 -0.081 0.000 1.002 122 T CB -1.299 67.593 68.868 0.041 0.000 0.993 122 T HN 0.419 nan 8.240 nan 0.000 0.567 123 F N -1.925 118.036 119.950 0.018 0.000 2.176 123 F HA -0.202 4.325 4.527 0.000 0.000 0.326 123 F C 0.967 176.783 175.800 0.027 0.000 1.164 123 F CA 0.152 58.170 58.000 0.030 0.000 0.945 123 F CB -1.395 37.625 39.000 0.034 0.000 4.064 123 F HN 0.065 nan 8.300 nan 0.000 0.208 124 A N 0.254 123.220 122.820 0.243 0.000 1.921 124 A HA 0.619 4.939 4.320 0.000 0.000 0.202 124 A C 1.338 178.995 177.584 0.122 0.000 1.721 124 A CA 0.980 53.101 52.037 0.140 0.000 1.025 124 A CB 0.262 19.323 19.000 0.102 0.000 1.060 124 A HN 1.783 nan 8.150 nan 0.000 0.535 125 V N -2.299 117.695 119.914 0.134 0.000 0.421 125 V HA -0.297 3.823 4.120 0.000 0.000 0.092 125 V C -0.637 175.487 176.094 0.050 0.000 2.626 125 V CA 1.496 63.850 62.300 0.091 0.000 3.755 125 V CB -2.964 28.895 31.823 0.060 0.000 1.021 125 V HN 0.393 nan 8.190 nan 0.000 1.073 126 P HA -0.264 nan 4.420 nan 0.000 0.255 126 P C 0.375 177.675 177.300 -0.001 0.000 0.764 126 P CA 2.453 65.564 63.100 0.018 0.000 1.053 126 P CB -0.172 31.539 31.700 0.020 0.000 0.811 127 E N -0.029 120.160 120.200 -0.018 0.000 2.217 127 E HA 0.051 4.401 4.350 0.000 0.000 0.279 127 E C -1.395 175.152 176.600 -0.087 0.000 1.068 127 E CA -1.235 55.131 56.400 -0.056 0.000 0.882 127 E CB 0.301 29.954 29.700 -0.078 0.000 1.039 127 E HN 0.370 nan 8.360 nan 0.000 0.418 128 P HA -0.143 nan 4.420 nan 0.000 0.215 128 P C 1.002 178.185 177.300 -0.196 0.000 1.157 128 P CA 1.117 64.184 63.100 -0.056 0.000 0.856 128 P CB 0.203 31.900 31.700 -0.005 0.000 0.786 129 T N 0.555 114.973 114.554 -0.226 0.000 2.869 129 T HA -0.148 4.202 4.350 0.000 0.000 0.270 129 T C 0.566 174.696 174.700 -0.950 0.000 1.082 129 T CA 1.349 63.252 62.100 -0.329 0.000 1.123 129 T CB -0.422 68.337 68.868 -0.182 0.000 0.856 129 T HN 0.318 nan 8.240 nan 0.000 0.499 130 R N -0.231 119.687 120.500 -0.970 0.000 2.924 130 R HA 0.467 4.807 4.340 0.000 0.000 0.233 130 R C -0.960 175.027 176.300 -0.522 0.000 1.685 130 R CA -0.571 54.806 56.100 -1.205 0.000 1.462 130 R CB -1.547 28.441 30.300 -0.521 0.000 1.542 130 R HN 0.063 nan 8.270 nan 0.000 0.667 131 I N 1.558 121.958 120.570 -0.284 0.000 3.229 131 I HA -0.171 3.999 4.170 0.000 0.000 0.341 131 I C -0.216 175.980 176.117 0.132 0.000 1.181 131 I CA 1.295 62.682 61.300 0.145 0.000 1.491 131 I CB 0.297 38.560 38.000 0.439 0.000 1.281 131 I HN 0.708 nan 8.210 nan 0.000 0.524 132 D N 6.194 126.669 120.400 0.125 0.000 2.391 132 D HA 0.617 5.257 4.640 0.000 0.000 0.245 132 D C -1.465 174.917 176.300 0.137 0.000 1.069 132 D CA -0.368 53.695 54.000 0.106 0.000 0.831 132 D CB 1.254 42.092 40.800 0.064 0.000 1.204 132 D HN 0.252 nan 8.370 nan 0.000 0.503 133 V N 2.895 122.874 119.914 0.107 0.000 2.577 133 V HA 0.300 4.420 4.120 0.000 0.000 0.303 133 V C 0.273 176.389 176.094 0.037 0.000 1.042 133 V CA -0.910 61.420 62.300 0.051 0.000 0.872 133 V CB 1.883 33.673 31.823 -0.054 0.000 0.998 133 V HN 0.659 nan 8.190 nan 0.000 0.423 134 S N 3.210 118.925 115.700 0.025 0.000 3.122 134 S HA 0.113 4.583 4.470 0.000 0.000 0.249 134 S C 1.143 175.679 174.600 -0.108 0.000 1.334 134 S CA 0.061 58.287 58.200 0.043 0.000 1.251 134 S CB -0.248 62.973 63.200 0.035 0.000 1.034 134 S HN 1.030 nan 8.310 nan 0.000 0.478 135 G N 2.313 111.064 108.800 -0.080 0.000 2.472 135 G HA2 0.169 4.129 3.960 0.000 0.000 0.291 135 G HA3 0.169 4.129 3.960 0.000 0.000 0.291 135 G C 0.455 175.243 174.900 -0.186 0.000 0.898 135 G CA -0.374 44.645 45.100 -0.135 0.000 1.645 135 G HN 0.765 nan 8.290 nan 0.000 0.459 136 I N -0.621 119.755 120.570 -0.323 0.000 3.595 136 I HA 0.410 4.580 4.170 0.000 0.000 0.336 136 I C -0.332 175.669 176.117 -0.194 0.000 1.402 136 I CA -0.597 60.460 61.300 -0.405 0.000 1.223 136 I CB 0.402 38.058 38.000 -0.574 0.000 1.455 136 I HN 0.085 nan 8.210 nan 0.000 0.456 137 D N 1.123 121.449 120.400 -0.122 0.000 2.929 137 D HA 0.097 4.737 4.640 0.000 0.000 0.291 137 D C 0.618 176.892 176.300 -0.044 0.000 1.086 137 D CA 0.251 54.204 54.000 -0.078 0.000 0.971 137 D CB 0.331 41.085 40.800 -0.077 0.000 1.275 137 D HN 0.042 nan 8.370 nan 0.000 0.469 138 K N 0.132 120.513 120.400 -0.031 0.000 3.209 138 K HA -0.247 4.073 4.320 0.000 0.000 0.289 138 K C 0.750 177.340 176.600 -0.016 0.000 1.191 138 K CA 0.850 57.130 56.287 -0.011 0.000 0.851 138 K CB -1.725 30.777 32.500 0.003 0.000 1.242 138 K HN 0.480 nan 8.250 nan 0.000 0.480 139 Q N -0.286 119.499 119.800 -0.025 0.000 2.459 139 Q HA 0.182 4.522 4.340 0.000 0.000 0.260 139 Q C 0.212 176.197 176.000 -0.025 0.000 0.828 139 Q CA -0.055 55.734 55.803 -0.023 0.000 0.987 139 Q CB 0.839 29.561 28.738 -0.027 0.000 1.216 139 Q HN 0.325 nan 8.270 nan 0.000 0.558 140 L N 2.370 123.572 121.223 -0.034 0.000 2.839 140 L HA 0.290 4.630 4.340 0.000 0.000 0.259 140 L C 0.575 177.420 176.870 -0.043 0.000 1.369 140 L CA -0.380 54.438 54.840 -0.037 0.000 0.845 140 L CB 1.376 43.406 42.059 -0.048 0.000 1.181 140 L HN 0.078 nan 8.230 nan 0.000 0.529 141 V N -3.660 116.237 119.914 -0.027 0.000 2.806 141 V HA 0.331 4.451 4.120 0.000 0.000 0.239 141 V C 1.830 177.921 176.094 -0.006 0.000 1.113 141 V CA 1.174 63.462 62.300 -0.019 0.000 1.137 141 V CB -0.203 31.616 31.823 -0.007 0.000 0.865 141 V HN 0.378 nan 8.190 nan 0.000 0.482 142 G N -1.124 107.672 108.800 -0.007 0.000 2.796 142 G HA2 0.006 3.966 3.960 0.000 0.000 0.210 142 G HA3 0.006 3.966 3.960 0.000 0.000 0.210 142 G C 1.428 176.333 174.900 0.009 0.000 1.146 142 G CA 0.668 45.769 45.100 0.000 0.000 0.779 142 G HN 0.475 nan 8.290 nan 0.000 0.535 143 Q N 0.470 120.271 119.800 0.002 0.000 2.083 143 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 143 Q C 2.768 178.775 176.000 0.012 0.000 0.969 143 Q CA 1.860 57.666 55.803 0.005 0.000 0.838 143 Q CB -0.087 28.649 28.738 -0.002 0.000 0.900 143 Q HN 0.407 nan 8.270 nan 0.000 0.436 144 V N -1.893 118.024 119.914 0.005 0.000 2.515 144 V HA -0.069 4.051 4.120 0.000 0.000 0.250 144 V C 2.130 178.246 176.094 0.036 0.000 1.058 144 V CA 1.528 63.836 62.300 0.013 0.000 1.064 144 V CB -1.306 30.503 31.823 -0.024 0.000 0.675 144 V HN 0.340 nan 8.190 nan 0.000 0.461 145 A N 0.715 123.557 122.820 0.037 0.000 1.972 145 A HA 0.177 4.497 4.320 0.000 0.000 0.219 145 A C 2.314 179.933 177.584 0.059 0.000 1.169 145 A CA 1.974 54.047 52.037 0.060 0.000 0.635 145 A CB -0.763 18.275 19.000 0.064 0.000 0.810 145 A HN 0.980 nan 8.150 nan 0.000 0.446 146 A N -0.672 122.175 122.820 0.045 0.000 2.238 146 A HA 0.095 4.415 4.320 0.000 0.000 0.210 146 A C 1.417 179.020 177.584 0.033 0.000 1.179 146 A CA 0.727 52.788 52.037 0.040 0.000 0.827 146 A CB -0.488 18.532 19.000 0.033 0.000 0.856 146 A HN 0.486 nan 8.150 nan 0.000 0.488 147 N N -0.100 118.621 118.700 0.035 0.000 2.635 147 N HA -0.067 4.673 4.740 0.000 0.000 0.191 147 N C 0.862 176.391 175.510 0.031 0.000 1.155 147 N CA 1.372 54.444 53.050 0.037 0.000 0.927 147 N CB 0.080 38.598 38.487 0.051 0.000 0.976 147 N HN 0.463 nan 8.380 nan 0.000 0.448 148 V N -3.151 116.777 119.914 0.023 0.000 2.915 148 V HA 0.502 4.622 4.120 0.000 0.000 0.364 148 V C -0.254 175.840 176.094 0.001 0.000 1.354 148 V CA -0.573 61.729 62.300 0.004 0.000 1.213 148 V CB 0.048 31.862 31.823 -0.016 0.000 1.268 148 V HN -0.087 nan 8.190 nan 0.000 0.557 149 R N 1.014 121.521 120.500 0.011 0.000 2.687 149 R HA 0.663 5.003 4.340 0.000 0.000 0.264 149 R C -0.000 176.308 176.300 0.013 0.000 1.715 149 R CA -0.057 56.049 56.100 0.010 0.000 1.633 149 R CB 1.058 31.369 30.300 0.018 0.000 1.353 149 R HN 0.276 nan 8.270 nan 0.000 0.653 150 K N -0.805 119.603 120.400 0.013 0.000 2.191 150 K HA 0.061 4.381 4.320 0.000 0.000 0.154 150 K C 0.132 176.744 176.600 0.021 0.000 1.928 150 K CA 0.898 57.194 56.287 0.016 0.000 1.002 150 K CB 0.400 32.912 32.500 0.019 0.000 1.876 150 K HN 0.140 nan 8.250 nan 0.000 0.477 151 V N -1.968 117.959 119.914 0.021 0.000 5.044 151 V HA 0.276 4.396 4.120 0.000 0.000 0.132 151 V C 1.079 177.188 176.094 0.024 0.000 1.180 151 V CA 0.272 62.592 62.300 0.033 0.000 1.156 151 V CB -0.256 31.595 31.823 0.047 0.000 1.523 151 V HN 0.036 nan 8.190 nan 0.000 0.618 152 R N 2.216 122.716 120.500 -0.001 0.000 2.362 152 R HA 0.181 4.521 4.340 0.000 0.000 0.204 152 R C 0.479 176.764 176.300 -0.026 0.000 1.088 152 R CA 0.109 56.192 56.100 -0.029 0.000 1.121 152 R CB -1.515 28.743 30.300 -0.070 0.000 0.954 152 R HN 0.591 nan 8.270 nan 0.000 0.478 153 K N 2.153 122.546 120.400 -0.011 0.000 2.454 153 K HA -0.116 4.204 4.320 0.000 0.000 0.261 153 K C -1.864 174.721 176.600 -0.026 0.000 1.053 153 K CA -0.159 56.119 56.287 -0.016 0.000 1.159 153 K CB -0.198 32.298 32.500 -0.006 0.000 0.786 153 K HN 0.215 nan 8.250 nan 0.000 0.485 154 P HA -0.074 nan 4.420 nan 0.000 0.267 154 P C -0.600 176.666 177.300 -0.058 0.000 1.200 154 P CA 0.105 63.167 63.100 -0.064 0.000 0.772 154 P CB 0.466 32.116 31.700 -0.083 0.000 0.855 155 D N 1.282 121.641 120.400 -0.068 0.000 2.455 155 D HA 0.065 4.705 4.640 0.000 0.000 0.241 155 D C 0.639 176.920 176.300 -0.031 0.000 1.138 155 D CA 0.244 54.252 54.000 0.014 0.000 0.877 155 D CB 0.639 41.468 40.800 0.047 0.000 1.187 155 D HN 0.288 nan 8.370 nan 0.000 0.451 156 A N 3.023 125.814 122.820 -0.048 0.000 2.426 156 A HA 0.087 4.407 4.320 0.000 0.000 0.247 156 A C -0.136 177.136 177.584 -0.520 0.000 1.389 156 A CA 0.334 52.202 52.037 -0.282 0.000 1.129 156 A CB -0.505 18.289 19.000 -0.343 0.000 0.928 156 A HN 0.510 nan 8.150 nan 0.000 0.557 157 Y N -0.829 119.430 120.300 -0.069 0.000 2.941 157 Y HA 0.196 4.746 4.550 0.000 0.000 0.133 157 Y C 1.453 177.368 175.900 0.025 0.000 0.874 157 Y CA -0.192 57.920 58.100 0.020 0.000 1.843 157 Y CB -0.520 38.029 38.460 0.148 0.000 1.233 157 Y HN 0.495 nan 8.280 nan 0.000 0.325 158 H N 0.141 119.325 119.070 0.189 0.000 2.767 158 H HA 0.262 4.818 4.556 0.000 0.000 0.380 158 H C 0.490 175.845 175.328 0.045 0.000 1.409 158 H CA 0.010 56.109 56.048 0.085 0.000 1.463 158 H CB -0.194 29.605 29.762 0.061 0.000 1.514 158 H HN 0.527 nan 8.280 nan 0.000 0.619 159 G N 1.471 110.322 108.800 0.084 0.000 3.343 159 G HA2 0.114 4.074 3.960 0.000 0.000 0.279 159 G HA3 0.114 4.074 3.960 0.000 0.000 0.279 159 G C 0.711 175.601 174.900 -0.016 0.000 0.919 159 G CA -0.724 44.371 45.100 -0.009 0.000 1.812 159 G HN 0.656 nan 8.290 nan 0.000 0.584 160 K N 0.547 120.889 120.400 -0.096 0.000 2.952 160 K HA 0.471 4.791 4.320 0.000 0.000 0.323 160 K C 1.729 178.299 176.600 -0.050 0.000 1.003 160 K CA 0.338 56.589 56.287 -0.060 0.000 1.156 160 K CB -0.838 31.577 32.500 -0.141 0.000 1.339 160 K HN 0.275 nan 8.250 nan 0.000 0.516 161 G N 0.691 109.465 108.800 -0.043 0.000 3.676 161 G HA2 -0.362 3.598 3.960 0.000 0.000 0.271 161 G HA3 -0.362 3.598 3.960 0.000 0.000 0.271 161 G C 0.492 175.373 174.900 -0.031 0.000 0.946 161 G CA 1.873 46.948 45.100 -0.042 0.000 0.788 161 G HN 0.594 nan 8.290 nan 0.000 1.315 162 V N 3.622 123.503 119.914 -0.055 0.000 2.420 162 V HA 0.470 4.590 4.120 0.000 0.000 0.274 162 V C 0.444 176.451 176.094 -0.145 0.000 1.003 162 V CA 0.887 63.150 62.300 -0.063 0.000 1.092 162 V CB -0.711 31.073 31.823 -0.065 0.000 1.002 162 V HN 0.803 nan 8.190 nan 0.000 0.473 163 R N 4.927 125.350 120.500 -0.129 0.000 2.604 163 R HA 0.299 4.639 4.340 0.000 0.000 0.261 163 R C -0.580 175.680 176.300 -0.067 0.000 1.080 163 R CA -0.742 55.212 56.100 -0.242 0.000 0.917 163 R CB 0.551 30.783 30.300 -0.113 0.000 1.252 163 R HN 0.418 nan 8.270 nan 0.000 0.456 164 F N 0.699 120.664 119.950 0.026 0.000 2.074 164 F HA 0.041 4.568 4.527 0.000 0.000 0.290 164 F C 1.945 177.762 175.800 0.029 0.000 1.118 164 F CA 1.080 59.095 58.000 0.026 0.000 1.199 164 F CB 0.165 39.176 39.000 0.018 0.000 1.012 164 F HN 0.367 nan 8.300 nan 0.000 0.472 165 V N -1.936 118.105 119.914 0.211 0.000 3.142 165 V HA 0.388 4.508 4.120 0.000 0.000 0.250 165 V C -0.414 175.727 176.094 0.079 0.000 1.774 165 V CA 0.615 62.989 62.300 0.122 0.000 1.003 165 V CB 0.894 32.785 31.823 0.113 0.000 0.935 165 V HN 0.389 nan 8.190 nan 0.000 0.371 166 G N 1.595 110.445 108.800 0.083 0.000 3.100 166 G HA2 0.427 4.387 3.960 0.000 0.000 0.233 166 G HA3 0.427 4.387 3.960 0.000 0.000 0.233 166 G C -1.137 173.795 174.900 0.053 0.000 3.794 166 G CA -0.171 44.959 45.100 0.049 0.000 0.453 166 G HN 0.386 nan 8.290 nan 0.000 0.329 167 E N 0.207 120.429 120.200 0.035 0.000 2.355 167 E HA 0.536 4.886 4.350 0.000 0.000 0.261 167 E C 0.384 176.990 176.600 0.010 0.000 0.943 167 E CA -0.889 55.535 56.400 0.041 0.000 0.806 167 E CB 1.033 30.781 29.700 0.080 0.000 1.286 167 E HN 0.081 nan 8.360 nan 0.000 0.424 168 Q N 0.688 120.498 119.800 0.017 0.000 2.259 168 Q HA 0.156 4.496 4.340 0.000 0.000 0.228 168 Q C 0.934 176.929 176.000 -0.008 0.000 0.909 168 Q CA 0.150 55.956 55.803 0.006 0.000 0.948 168 Q CB -0.291 28.454 28.738 0.013 0.000 1.041 168 Q HN 0.613 nan 8.270 nan 0.000 0.445 169 I N 0.236 120.787 120.570 -0.030 0.000 2.226 169 I HA -0.226 3.944 4.170 0.000 0.000 0.245 169 I C 1.099 177.187 176.117 -0.049 0.000 1.100 169 I CA 0.781 62.046 61.300 -0.059 0.000 1.374 169 I CB -0.419 37.501 38.000 -0.135 0.000 1.057 169 I HN 0.232 nan 8.210 nan 0.000 0.413 170 A N 0.634 123.431 122.820 -0.039 0.000 6.560 170 A HA -0.186 4.134 4.320 0.000 0.000 0.337 170 A C -0.307 177.258 177.584 -0.031 0.000 1.915 170 A CA 0.352 52.375 52.037 -0.024 0.000 0.634 170 A CB -1.260 17.731 19.000 -0.015 0.000 1.742 170 A HN 0.454 nan 8.150 nan 0.000 0.412 171 L N -1.649 119.567 121.223 -0.010 0.000 2.282 171 L HA 0.776 5.116 4.340 0.000 0.000 0.288 171 L C 0.347 177.211 176.870 -0.010 0.000 1.033 171 L CA -0.800 54.038 54.840 -0.003 0.000 0.807 171 L CB 1.057 43.145 42.059 0.049 0.000 1.209 171 L HN 0.646 nan 8.230 nan 0.000 0.423 172 K N 2.079 122.451 120.400 -0.046 0.000 2.494 172 K HA 0.467 4.787 4.320 0.000 0.000 0.273 172 K C 0.018 176.589 176.600 -0.050 0.000 0.970 172 K CA 0.543 56.784 56.287 -0.077 0.000 0.963 172 K CB 0.465 32.871 32.500 -0.157 0.000 0.913 172 K HN 0.925 nan 8.250 nan 0.000 0.502 173 A N 0.586 123.375 122.820 -0.051 0.000 2.437 173 A HA 0.872 5.192 4.320 0.000 0.000 0.288 173 A C -0.554 177.011 177.584 -0.031 0.000 1.201 173 A CA -0.334 51.696 52.037 -0.011 0.000 0.795 173 A CB 2.118 21.122 19.000 0.006 0.000 1.359 173 A HN 0.687 nan 8.150 nan 0.000 0.435 174 G N -0.147 108.661 108.800 0.013 0.000 2.193 174 G HA2 0.476 4.436 3.960 0.000 0.000 0.305 174 G HA3 0.476 4.436 3.960 0.000 0.000 0.305 174 G C -0.076 174.847 174.900 0.038 0.000 1.427 174 G CA 0.357 45.465 45.100 0.013 0.000 1.137 174 G HN 0.876 nan 8.290 nan 0.000 0.576 175 K N -0.939 119.476 120.400 0.024 0.000 4.378 175 K HA -0.295 4.025 4.320 0.000 0.000 0.416 175 K C 1.169 177.785 176.600 0.026 0.000 0.469 175 K CA 2.863 59.165 56.287 0.025 0.000 1.807 175 K CB -1.447 31.073 32.500 0.033 0.000 0.965 175 K HN 1.983 nan 8.250 nan 0.000 0.530 176 A N -1.584 121.258 122.820 0.036 0.000 2.163 176 A HA 0.569 4.889 4.320 0.000 0.000 0.140 176 A C -0.626 176.987 177.584 0.048 0.000 1.539 176 A CA 0.874 52.932 52.037 0.034 0.000 2.785 176 A CB 0.386 19.403 19.000 0.028 0.000 2.970 176 A HN 1.052 nan 8.150 nan 0.000 1.262 177 G N -1.190 107.640 108.800 0.050 0.000 2.093 177 G HA2 0.760 4.720 3.960 0.000 0.000 0.298 177 G HA3 0.760 4.720 3.960 0.000 0.000 0.298 177 G C -0.805 174.119 174.900 0.039 0.000 1.713 177 G CA 0.760 45.896 45.100 0.061 0.000 0.907 177 G HN 2.252 nan 8.290 nan 0.000 0.702 178 A N 1.011 123.851 122.820 0.033 0.000 2.597 178 A HA 0.996 5.316 4.320 0.000 0.000 0.292 178 A C -0.529 177.038 177.584 -0.028 0.000 1.057 178 A CA -0.305 51.733 52.037 0.001 0.000 0.674 178 A CB 1.761 20.758 19.000 -0.004 0.000 1.278 178 A HN 1.527 nan 8.150 nan 0.000 0.416 179 T N -0.080 114.443 114.554 -0.051 0.000 3.012 179 T HA 0.744 5.094 4.350 0.000 0.000 0.330 179 T C 0.096 174.745 174.700 -0.084 0.000 1.321 179 T CA 0.093 62.138 62.100 -0.092 0.000 1.067 179 T CB 1.771 70.555 68.868 -0.139 0.000 1.235 179 T HN 1.964 nan 8.240 nan 0.000 0.479 180 G N 0.384 109.132 108.800 -0.088 0.000 2.896 180 G HA2 0.895 4.855 3.960 0.000 0.000 0.247 180 G HA3 0.895 4.855 3.960 0.000 0.000 0.247 180 G C -0.581 174.276 174.900 -0.071 0.000 1.187 180 G CA -0.067 44.991 45.100 -0.070 0.000 0.837 180 G HN 1.080 nan 8.290 nan 0.000 0.559 181 G N 0.000 108.768 108.800 -0.053 0.000 5.446 181 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 181 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 181 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 181 G HN 0.000 nan 8.290 nan 0.000 0.925