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 3kh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 T N 0.971 115.551 114.554 0.045 0.000 2.851 2 T HA 0.097 4.448 4.350 0.002 0.000 0.262 2 T C 0.908 175.663 174.700 0.092 0.000 1.043 2 T CA 1.432 63.571 62.100 0.065 0.000 1.140 2 T CB -0.036 68.869 68.868 0.062 0.000 0.872 2 T HN 0.602 nan 8.240 nan 0.000 0.446 3 K N 0.106 120.557 120.400 0.085 0.000 2.340 3 K HA 0.777 5.098 4.320 0.002 0.000 0.244 3 K C -1.038 175.608 176.600 0.077 0.000 0.973 3 K CA -0.760 55.597 56.287 0.116 0.000 0.828 3 K CB 2.435 35.007 32.500 0.120 0.000 1.226 3 K HN 0.169 nan 8.250 nan 0.000 0.437 4 A N 0.691 123.576 122.820 0.109 0.000 2.583 4 A HA 0.831 5.152 4.320 0.002 0.000 0.289 4 A C -1.726 175.932 177.584 0.124 0.000 1.151 4 A CA -0.672 51.381 52.037 0.027 0.000 0.695 4 A CB 1.910 20.809 19.000 -0.167 0.000 1.290 4 A HN 0.399 nan 8.150 nan 0.000 0.419 5 V N -1.371 118.576 119.914 0.054 0.000 3.216 5 V HA 0.703 4.824 4.120 0.002 0.000 0.302 5 V C -1.658 174.473 176.094 0.061 0.000 1.286 5 V CA 0.049 62.409 62.300 0.100 0.000 1.048 5 V CB 1.913 33.745 31.823 0.016 0.000 1.081 5 V HN 2.048 nan 8.190 nan 0.000 0.442 6 C N 4.427 123.784 119.300 0.095 0.000 2.871 6 C HA 0.723 5.184 4.460 0.002 0.000 0.378 6 C C -1.185 173.824 174.990 0.032 0.000 1.052 6 C CA -0.330 58.723 59.018 0.059 0.000 1.250 6 C CB 0.585 28.399 27.740 0.123 0.000 1.689 6 C HN 0.860 nan 8.230 nan 0.000 0.506 7 V N 7.309 127.224 119.914 0.003 0.000 2.364 7 V HA 0.359 4.480 4.120 0.002 0.000 0.272 7 V C 0.221 176.310 176.094 -0.008 0.000 1.036 7 V CA -0.174 62.121 62.300 -0.007 0.000 0.880 7 V CB 1.177 32.990 31.823 -0.016 0.000 0.991 7 V HN 0.768 nan 8.190 nan 0.000 0.460 8 L N 6.551 127.773 121.223 -0.003 0.000 2.290 8 L HA 0.553 4.894 4.340 0.002 0.000 0.284 8 L C 0.279 177.136 176.870 -0.020 0.000 1.078 8 L CA -0.028 54.807 54.840 -0.007 0.000 0.815 8 L CB 0.650 42.715 42.059 0.011 0.000 1.162 8 L HN 0.546 nan 8.230 nan 0.000 0.435 9 K N 1.999 122.382 120.400 -0.028 0.000 2.509 9 K HA 0.843 5.164 4.320 0.002 0.000 0.266 9 K C -0.481 176.096 176.600 -0.038 0.000 0.987 9 K CA -0.754 55.515 56.287 -0.030 0.000 0.868 9 K CB 2.613 35.097 32.500 -0.027 0.000 1.421 9 K HN 0.711 nan 8.250 nan 0.000 0.444 10 G N -0.150 108.629 108.800 -0.035 0.000 2.548 10 G HA2 0.171 4.132 3.960 0.002 0.000 0.301 10 G HA3 0.171 4.132 3.960 0.002 0.000 0.301 10 G C -0.468 174.415 174.900 -0.028 0.000 1.349 10 G CA -0.456 44.622 45.100 -0.037 0.000 0.792 10 G HN 0.373 nan 8.290 nan 0.000 0.481 11 D N -0.085 120.300 120.400 -0.026 0.000 2.178 11 D HA 0.019 4.660 4.640 0.002 0.000 0.201 11 D C 1.911 178.201 176.300 -0.016 0.000 0.980 11 D CA 1.442 55.431 54.000 -0.018 0.000 0.842 11 D CB -0.378 40.413 40.800 -0.015 0.000 0.948 11 D HN 0.532 nan 8.370 nan 0.000 0.472 12 G N 1.006 109.795 108.800 -0.018 0.000 2.583 12 G HA2 0.130 4.091 3.960 0.002 0.000 0.275 12 G HA3 0.130 4.091 3.960 0.002 0.000 0.275 12 G C -1.467 173.422 174.900 -0.018 0.000 1.342 12 G CA -0.406 44.684 45.100 -0.015 0.000 1.030 12 G HN 0.053 nan 8.290 nan 0.000 0.520 13 P HA 0.099 nan 4.420 nan 0.000 0.255 13 P C 0.258 177.541 177.300 -0.028 0.000 1.248 13 P CA -0.100 62.989 63.100 -0.019 0.000 0.807 13 P CB 0.115 31.806 31.700 -0.015 0.000 1.150 14 V N 2.236 122.129 119.914 -0.035 0.000 2.637 14 V HA 0.224 4.345 4.120 0.002 0.000 0.296 14 V C 0.515 176.584 176.094 -0.042 0.000 1.046 14 V CA 0.276 62.546 62.300 -0.050 0.000 1.066 14 V CB 0.061 31.846 31.823 -0.063 0.000 0.968 14 V HN 0.342 nan 8.190 nan 0.000 0.483 15 Q N 3.066 122.840 119.800 -0.043 0.000 2.666 15 Q HA 0.701 5.042 4.340 0.002 0.000 0.276 15 Q C -0.733 175.247 176.000 -0.035 0.000 0.952 15 Q CA -0.563 55.219 55.803 -0.034 0.000 0.850 15 Q CB 1.924 30.645 28.738 -0.029 0.000 1.512 15 Q HN 1.010 nan 8.270 nan 0.000 0.395 16 G N 0.756 109.539 108.800 -0.028 0.000 2.430 16 G HA2 0.532 4.493 3.960 0.002 0.000 0.300 16 G HA3 0.532 4.493 3.960 0.002 0.000 0.300 16 G C -1.686 173.196 174.900 -0.031 0.000 1.330 16 G CA -0.711 44.369 45.100 -0.033 0.000 0.813 16 G HN 0.539 nan 8.290 nan 0.000 0.487 17 I N 0.617 121.157 120.570 -0.051 0.000 2.498 17 I HA 0.499 4.670 4.170 0.002 0.000 0.290 17 I C -1.036 175.010 176.117 -0.118 0.000 1.032 17 I CA -0.752 60.508 61.300 -0.067 0.000 1.073 17 I CB 1.818 39.769 38.000 -0.082 0.000 1.251 17 I HN 0.202 nan 8.210 nan 0.000 0.426 18 I N 4.810 125.318 120.570 -0.103 0.000 2.533 18 I HA 0.372 4.543 4.170 0.002 0.000 0.290 18 I C -0.394 175.573 176.117 -0.251 0.000 1.056 18 I CA -0.681 60.497 61.300 -0.203 0.000 1.057 18 I CB 1.865 39.827 38.000 -0.062 0.000 1.240 18 I HN 0.576 nan 8.210 nan 0.000 0.423 19 N N 4.823 123.155 118.700 -0.614 0.000 2.443 19 N HA 0.743 5.484 4.740 0.002 0.000 0.293 19 N C -1.351 173.873 175.510 -0.475 0.000 1.159 19 N CA -0.311 52.405 53.050 -0.557 0.000 0.904 19 N CB 1.674 39.434 38.487 -1.211 0.000 1.214 19 N HN 0.221 nan 8.380 nan 0.000 0.513 20 F N -0.118 119.768 119.950 -0.108 0.000 2.588 20 F HA 0.468 4.996 4.527 0.002 0.000 0.310 20 F C -0.188 175.721 175.800 0.182 0.000 1.082 20 F CA -0.703 57.350 58.000 0.089 0.000 0.929 20 F CB 2.090 41.122 39.000 0.053 0.000 1.254 20 F HN 0.318 nan 8.300 nan 0.000 0.455 21 E N 1.843 122.286 120.200 0.406 0.000 2.287 21 E HA 0.234 4.585 4.350 0.002 0.000 0.274 21 E C -1.751 174.979 176.600 0.216 0.000 0.896 21 E CA -0.590 55.990 56.400 0.299 0.000 0.788 21 E CB 1.826 31.718 29.700 0.319 0.000 1.244 21 E HN 0.729 nan 8.360 nan 0.000 0.408 22 Q N 4.780 124.678 119.800 0.164 0.000 2.523 22 Q HA 0.251 4.592 4.340 0.002 0.000 0.251 22 Q C 0.047 176.100 176.000 0.088 0.000 1.033 22 Q CA -0.242 55.635 55.803 0.123 0.000 0.746 22 Q CB 0.837 29.644 28.738 0.116 0.000 1.189 22 Q HN 0.512 nan 8.270 nan 0.000 0.508 23 K N 1.317 121.762 120.400 0.075 0.000 2.057 23 K HA -0.076 4.245 4.320 0.002 0.000 0.207 23 K C -0.152 176.474 176.600 0.044 0.000 1.049 23 K CA 1.131 57.450 56.287 0.054 0.000 0.931 23 K CB 0.336 32.860 32.500 0.040 0.000 0.714 23 K HN 0.521 nan 8.250 nan 0.000 0.440 24 E N 0.705 120.931 120.200 0.044 0.000 2.166 24 E HA 0.107 4.458 4.350 0.002 0.000 0.275 24 E C -1.073 175.549 176.600 0.037 0.000 0.941 24 E CA -0.391 56.030 56.400 0.035 0.000 0.784 24 E CB 1.906 31.623 29.700 0.029 0.000 1.115 24 E HN -0.032 nan 8.360 nan 0.000 0.399 25 S N 3.485 119.203 115.700 0.030 0.000 2.593 25 S HA -0.106 4.365 4.470 0.002 0.000 0.300 25 S C 0.608 175.221 174.600 0.023 0.000 1.267 25 S CA 0.179 58.395 58.200 0.026 0.000 1.065 25 S CB -0.079 63.132 63.200 0.019 0.000 0.807 25 S HN 0.683 nan 8.310 nan 0.000 0.499 26 N N 1.663 120.377 118.700 0.024 0.000 2.732 26 N HA -0.149 4.592 4.740 0.002 0.000 0.250 26 N C 0.385 175.910 175.510 0.025 0.000 1.097 26 N CA 1.381 54.440 53.050 0.015 0.000 0.812 26 N CB -1.749 36.734 38.487 -0.006 0.000 1.148 26 N HN 0.767 nan 8.380 nan 0.000 0.572 27 G N 0.298 109.119 108.800 0.036 0.000 2.504 27 G HA2 0.509 4.470 3.960 0.002 0.000 0.257 27 G HA3 0.509 4.470 3.960 0.002 0.000 0.257 27 G C -2.209 172.726 174.900 0.058 0.000 1.451 27 G CA -0.297 44.827 45.100 0.041 0.000 1.059 27 G HN 0.151 nan 8.290 nan 0.000 0.550 28 P HA 0.450 nan 4.420 nan 0.000 0.279 28 P C -1.078 176.281 177.300 0.099 0.000 1.276 28 P CA -0.504 62.642 63.100 0.077 0.000 0.801 28 P CB 1.818 33.555 31.700 0.061 0.000 1.127 29 V N 0.768 120.757 119.914 0.124 0.000 2.447 29 V HA 0.264 4.385 4.120 0.002 0.000 0.292 29 V C 0.249 176.442 176.094 0.166 0.000 1.021 29 V CA -0.661 61.740 62.300 0.168 0.000 0.850 29 V CB 1.156 33.113 31.823 0.224 0.000 1.005 29 V HN 0.436 nan 8.190 nan 0.000 0.426 30 K N 3.123 123.623 120.400 0.166 0.000 2.339 30 K HA 0.557 4.878 4.320 0.002 0.000 0.286 30 K C -0.705 176.036 176.600 0.235 0.000 1.050 30 K CA -0.132 56.254 56.287 0.165 0.000 0.956 30 K CB 1.420 33.984 32.500 0.108 0.000 0.990 30 K HN 0.480 nan 8.250 nan 0.000 0.475 31 V N 4.882 124.890 119.914 0.156 0.000 2.378 31 V HA 0.518 4.639 4.120 0.002 0.000 0.288 31 V C -0.979 175.202 176.094 0.146 0.000 1.016 31 V CA -0.693 61.582 62.300 -0.041 0.000 0.840 31 V CB 0.357 32.086 31.823 -0.157 0.000 0.994 31 V HN 0.923 nan 8.190 nan 0.000 0.431 32 W N 4.164 125.340 121.300 -0.206 0.000 3.137 32 W HA 0.911 5.572 4.660 0.001 0.000 0.324 32 W C -0.183 176.272 176.519 -0.106 0.000 1.253 32 W CA 0.049 57.316 57.345 -0.129 0.000 1.183 32 W CB 1.299 30.710 29.460 -0.080 0.000 1.424 32 W HN 0.958 nan 8.180 nan 0.000 0.566 33 G N 0.577 109.228 108.800 -0.247 0.000 2.404 33 G HA2 0.459 4.420 3.960 0.002 0.000 0.253 33 G HA3 0.459 4.420 3.960 0.002 0.000 0.253 33 G C -1.485 173.357 174.900 -0.097 0.000 1.253 33 G CA -0.171 44.747 45.100 -0.303 0.000 0.917 33 G HN 1.247 nan 8.290 nan 0.000 0.480 34 S N -0.885 114.755 115.700 -0.100 0.000 2.543 34 S HA 0.707 5.178 4.470 0.002 0.000 0.273 34 S C -1.265 173.294 174.600 -0.068 0.000 1.152 34 S CA -0.652 57.509 58.200 -0.065 0.000 0.910 34 S CB 0.883 64.063 63.200 -0.034 0.000 1.105 34 S HN 0.775 nan 8.310 nan 0.000 0.465 35 I N 4.157 124.683 120.570 -0.074 0.000 2.569 35 I HA 0.565 4.736 4.170 0.002 0.000 0.296 35 I C -0.430 175.645 176.117 -0.069 0.000 1.028 35 I CA -0.903 60.355 61.300 -0.071 0.000 1.082 35 I CB 2.276 40.223 38.000 -0.088 0.000 1.264 35 I HN 0.630 nan 8.210 nan 0.000 0.429 36 K N 2.313 122.677 120.400 -0.060 0.000 2.444 36 K HA 0.821 5.142 4.320 0.002 0.000 0.252 36 K C 0.199 176.764 176.600 -0.059 0.000 0.993 36 K CA -0.819 55.436 56.287 -0.054 0.000 0.847 36 K CB 2.084 34.562 32.500 -0.036 0.000 1.340 36 K HN 0.807 nan 8.250 nan 0.000 0.446 37 G N 0.733 109.503 108.800 -0.051 0.000 2.165 37 G HA2 -0.178 3.783 3.960 0.002 0.000 0.226 37 G HA3 -0.178 3.783 3.960 0.002 0.000 0.226 37 G C -0.595 174.266 174.900 -0.066 0.000 1.035 37 G CA -0.124 44.948 45.100 -0.046 0.000 0.744 37 G HN 0.346 nan 8.290 nan 0.000 0.501 38 L N 0.776 121.948 121.223 -0.085 0.000 2.334 38 L HA 0.678 5.019 4.340 0.002 0.000 0.272 38 L C 1.157 178.034 176.870 0.013 0.000 1.020 38 L CA -0.802 53.955 54.840 -0.138 0.000 0.812 38 L CB 1.719 43.589 42.059 -0.314 0.000 1.264 38 L HN 0.269 nan 8.230 nan 0.000 0.439 39 T N -1.202 113.437 114.554 0.142 0.000 2.901 39 T HA 0.118 4.469 4.350 0.002 0.000 0.301 39 T C -0.006 174.831 174.700 0.228 0.000 1.012 39 T CA -0.688 61.521 62.100 0.182 0.000 1.135 39 T CB 0.811 69.794 68.868 0.191 0.000 0.936 39 T HN 0.618 nan 8.240 nan 0.000 0.539 40 E N 1.466 121.733 120.200 0.112 0.000 2.604 40 E HA 0.289 4.640 4.350 0.002 0.000 0.267 40 E C 0.948 177.599 176.600 0.085 0.000 0.970 40 E CA 1.002 57.452 56.400 0.084 0.000 0.956 40 E CB -0.479 29.247 29.700 0.043 0.000 0.939 40 E HN 1.125 nan 8.360 nan 0.000 0.465 41 G N 2.048 110.891 108.800 0.072 0.000 2.428 41 G HA2 -0.178 3.783 3.960 0.002 0.000 0.202 41 G HA3 -0.178 3.783 3.960 0.002 0.000 0.202 41 G C -1.028 173.890 174.900 0.029 0.000 1.247 41 G CA -0.447 44.666 45.100 0.021 0.000 1.020 41 G HN 0.579 nan 8.290 nan 0.000 0.529 42 L N 1.486 122.664 121.223 -0.075 0.000 2.395 42 L HA 0.672 5.013 4.340 0.002 0.000 0.269 42 L C 0.525 177.258 176.870 -0.228 0.000 1.133 42 L CA -0.285 54.519 54.840 -0.060 0.000 0.812 42 L CB 1.176 43.209 42.059 -0.044 0.000 1.125 42 L HN 0.631 nan 8.230 nan 0.000 0.452 43 H N 0.898 119.981 119.070 0.023 0.000 2.947 43 H HA 0.291 4.848 4.556 0.002 0.000 0.354 43 H C -0.191 175.179 175.328 0.070 0.000 1.085 43 H CA -0.692 55.390 56.048 0.057 0.000 1.253 43 H CB 1.862 31.655 29.762 0.052 0.000 1.757 43 H HN 0.748 nan 8.280 nan 0.000 0.523 44 G N 1.105 110.023 108.800 0.196 0.000 2.614 44 G HA2 0.258 4.219 3.960 0.002 0.000 0.239 44 G HA3 0.258 4.219 3.960 0.002 0.000 0.239 44 G C -1.065 173.857 174.900 0.036 0.000 1.240 44 G CA 0.162 45.295 45.100 0.055 0.000 0.842 44 G HN 0.376 nan 8.290 nan 0.000 0.584 45 F N 1.456 121.034 119.950 -0.620 0.000 2.991 45 F HA 0.431 4.959 4.527 0.001 0.000 0.355 45 F C -0.769 174.775 175.800 -0.426 0.000 1.262 45 F CA -0.810 56.981 58.000 -0.348 0.000 1.127 45 F CB 0.892 39.830 39.000 -0.102 0.000 1.447 45 F HN 0.662 nan 8.300 nan 0.000 0.584 46 H N 2.859 121.871 119.070 -0.096 0.000 2.961 46 H HA 0.679 5.236 4.556 0.001 0.000 0.371 46 H C -1.308 173.957 175.328 -0.105 0.000 1.190 46 H CA -1.416 54.550 56.048 -0.137 0.000 1.138 46 H CB 2.195 31.769 29.762 -0.314 0.000 1.816 46 H HN 0.222 nan 8.280 nan 0.000 0.551 47 V N 2.865 122.814 119.914 0.059 0.000 2.432 47 V HA 0.122 4.243 4.120 0.002 0.000 0.275 47 V C 0.208 176.345 176.094 0.072 0.000 1.043 47 V CA -0.301 62.037 62.300 0.063 0.000 0.925 47 V CB 0.232 32.088 31.823 0.056 0.000 0.985 47 V HN 0.722 nan 8.190 nan 0.000 0.466 48 H N 2.495 121.518 119.070 -0.078 0.000 2.559 48 H HA 0.260 4.817 4.556 0.001 0.000 0.343 48 H C 0.793 176.022 175.328 -0.165 0.000 1.209 48 H CA -0.554 55.443 56.048 -0.084 0.000 1.287 48 H CB 2.203 31.923 29.762 -0.069 0.000 1.650 48 H HN 0.708 nan 8.280 nan 0.000 0.567 49 E N 0.945 121.051 120.200 -0.157 0.000 2.077 49 E HA -0.105 4.246 4.350 0.002 0.000 0.193 49 E C -0.475 175.867 176.600 -0.430 0.000 0.989 49 E CA 1.139 57.280 56.400 -0.431 0.000 0.800 49 E CB 0.289 29.471 29.700 -0.865 0.000 0.746 49 E HN 0.208 nan 8.360 nan 0.000 0.452 50 F N -1.215 118.731 119.950 -0.006 0.000 2.522 50 F HA 0.432 4.960 4.527 0.001 0.000 0.324 50 F C 0.983 176.748 175.800 -0.058 0.000 1.077 50 F CA -1.140 56.836 58.000 -0.039 0.000 0.944 50 F CB 1.655 40.649 39.000 -0.010 0.000 1.175 50 F HN -0.171 nan 8.300 nan 0.000 0.468 51 G N 0.804 109.690 108.800 0.143 0.000 3.530 51 G HA2 0.036 3.997 3.960 0.002 0.000 0.269 51 G HA3 0.036 3.997 3.960 0.002 0.000 0.269 51 G C -0.481 174.438 174.900 0.032 0.000 1.314 51 G CA -0.106 45.016 45.100 0.037 0.000 1.441 51 G HN 0.469 nan 8.290 nan 0.000 0.595 52 D N 0.190 120.633 120.400 0.070 0.000 2.233 52 D HA 0.210 4.851 4.640 0.002 0.000 0.240 52 D C 0.095 176.406 176.300 0.017 0.000 1.074 52 D CA -0.304 53.715 54.000 0.031 0.000 0.838 52 D CB 0.828 41.654 40.800 0.044 0.000 1.124 52 D HN 0.141 nan 8.370 nan 0.000 0.475 53 N N 1.892 120.588 118.700 -0.006 0.000 2.299 53 N HA 0.016 4.757 4.740 0.002 0.000 0.246 53 N C 0.817 176.318 175.510 -0.015 0.000 1.254 53 N CA -0.088 52.953 53.050 -0.014 0.000 0.879 53 N CB 0.905 39.378 38.487 -0.023 0.000 1.214 53 N HN 0.304 nan 8.380 nan 0.000 0.510 54 T N 0.899 115.445 114.554 -0.014 0.000 2.624 54 T HA -0.172 4.179 4.350 0.002 0.000 0.268 54 T C 1.181 175.873 174.700 -0.012 0.000 1.041 54 T CA 1.321 63.411 62.100 -0.016 0.000 1.159 54 T CB 0.005 68.862 68.868 -0.019 0.000 0.863 54 T HN 0.289 nan 8.240 nan 0.000 0.434 55 A N 0.907 123.723 122.820 -0.008 0.000 3.158 55 A HA 0.654 4.975 4.320 0.002 0.000 0.319 55 A C 1.138 178.717 177.584 -0.009 0.000 1.204 55 A CA 0.076 52.109 52.037 -0.006 0.000 0.992 55 A CB -0.805 18.195 19.000 0.000 0.000 1.110 55 A HN 0.711 nan 8.150 nan 0.000 0.519 56 G N -0.061 108.730 108.800 -0.016 0.000 2.594 56 G HA2 -0.366 3.595 3.960 0.002 0.000 0.297 56 G HA3 -0.366 3.595 3.960 0.002 0.000 0.297 56 G C 1.146 176.025 174.900 -0.035 0.000 1.273 56 G CA 0.395 45.480 45.100 -0.025 0.000 0.974 56 G HN 0.970 nan 8.290 nan 0.000 0.552 57 c N 0.671 119.240 118.600 -0.052 0.000 2.514 57 c HA 0.178 4.749 4.570 0.002 0.000 0.271 57 c C 3.098 177.146 174.090 -0.070 0.000 1.399 57 c CA 1.742 58.020 56.329 -0.086 0.000 1.765 57 c CB -1.446 40.984 42.510 -0.133 0.000 1.893 57 c HN 0.853 nan 8.230 nan 0.000 0.531 58 T N 0.613 115.151 114.554 -0.028 0.000 2.881 58 T HA -0.131 4.220 4.350 0.002 0.000 0.270 58 T C 1.801 176.527 174.700 0.044 0.000 1.068 58 T CA 1.618 63.724 62.100 0.010 0.000 1.131 58 T CB -0.324 68.557 68.868 0.021 0.000 0.871 58 T HN 0.569 nan 8.240 nan 0.000 0.479 59 S N 1.815 117.537 115.700 0.037 0.000 2.419 59 S HA 0.034 4.505 4.470 0.002 0.000 0.233 59 S C 2.573 177.263 174.600 0.150 0.000 1.016 59 S CA 0.699 58.943 58.200 0.072 0.000 0.974 59 S CB -0.550 62.671 63.200 0.035 0.000 0.786 59 S HN 0.671 nan 8.310 nan 0.000 0.492 60 A N 1.286 124.164 122.820 0.096 0.000 2.024 60 A HA 0.349 4.670 4.320 0.002 0.000 0.220 60 A C 1.546 179.235 177.584 0.175 0.000 1.164 60 A CA 1.290 53.395 52.037 0.112 0.000 0.643 60 A CB -1.213 17.749 19.000 -0.063 0.000 0.806 60 A HN 0.962 nan 8.150 nan 0.000 0.451 61 G N -1.371 107.545 108.800 0.194 0.000 2.632 61 G HA2 -0.130 3.831 3.960 0.002 0.000 0.224 61 G HA3 -0.130 3.831 3.960 0.002 0.000 0.224 61 G C -2.521 172.500 174.900 0.201 0.000 1.341 61 G CA -0.192 45.014 45.100 0.175 0.000 0.880 61 G HN 0.589 nan 8.290 nan 0.000 0.566 62 P HA 0.246 nan 4.420 nan 0.000 0.279 62 P C -0.013 177.261 177.300 -0.043 0.000 1.282 62 P CA -0.403 62.736 63.100 0.066 0.000 0.788 62 P CB 0.273 31.948 31.700 -0.041 0.000 1.139 63 H N -0.795 118.054 119.070 -0.367 0.000 2.972 63 H HA -0.036 4.521 4.556 0.002 0.000 0.343 63 H C 0.008 175.183 175.328 -0.255 0.000 1.054 63 H CA -0.256 55.537 56.048 -0.426 0.000 1.412 63 H CB 0.026 29.648 29.762 -0.234 0.000 1.385 63 H HN 0.299 nan 8.280 nan 0.000 0.600 64 F N 3.906 123.725 119.950 -0.218 0.000 2.538 64 F HA -0.023 4.505 4.527 0.002 0.000 0.382 64 F C 0.157 175.832 175.800 -0.208 0.000 1.069 64 F CA -0.449 57.428 58.000 -0.205 0.000 1.138 64 F CB -0.311 38.604 39.000 -0.140 0.000 1.068 64 F HN 0.444 nan 8.300 nan 0.000 0.556 65 N N 8.229 126.649 118.700 -0.466 0.000 2.722 65 N HA 0.317 5.058 4.740 0.002 0.000 0.242 65 N C -2.246 172.981 175.510 -0.472 0.000 1.398 65 N CA -1.531 51.188 53.050 -0.553 0.000 0.755 65 N CB 0.895 38.980 38.487 -0.669 0.000 1.268 65 N HN 0.254 nan 8.380 nan 0.000 0.522 66 P HA 0.071 nan 4.420 nan 0.000 0.227 66 P C 0.679 177.844 177.300 -0.223 0.000 1.161 66 P CA 0.508 63.381 63.100 -0.378 0.000 0.788 66 P CB 0.586 32.003 31.700 -0.470 0.000 0.822 67 L N -0.905 120.177 121.223 -0.235 0.000 2.629 67 L HA 0.228 4.569 4.340 0.002 0.000 0.230 67 L C 0.605 177.421 176.870 -0.090 0.000 1.151 67 L CA -0.054 54.714 54.840 -0.120 0.000 0.924 67 L CB -0.766 41.236 42.059 -0.094 0.000 1.137 67 L HN -0.229 nan 8.230 nan 0.000 0.457 68 S N 0.642 116.272 115.700 -0.117 0.000 3.614 68 S HA -0.144 4.327 4.470 0.002 0.000 0.360 68 S C 0.634 175.215 174.600 -0.031 0.000 1.023 68 S CA 0.478 58.630 58.200 -0.081 0.000 1.114 68 S CB -1.041 62.127 63.200 -0.054 0.000 0.907 68 S HN 0.392 nan 8.310 nan 0.000 0.470 69 R N 1.225 121.728 120.500 0.005 0.000 2.541 69 R HA 0.433 4.774 4.340 0.002 0.000 0.263 69 R C 0.679 177.067 176.300 0.146 0.000 1.112 69 R CA -0.554 55.580 56.100 0.056 0.000 1.170 69 R CB 0.336 30.662 30.300 0.043 0.000 1.167 69 R HN 0.241 nan 8.270 nan 0.000 0.582 70 K N 1.045 121.474 120.400 0.049 0.000 2.118 70 K HA 0.117 4.438 4.320 0.002 0.000 0.264 70 K C 0.176 176.617 176.600 -0.265 0.000 1.000 70 K CA -0.570 55.718 56.287 0.001 0.000 0.929 70 K CB 0.534 33.012 32.500 -0.036 0.000 1.021 70 K HN 0.515 nan 8.250 nan 0.000 0.463 71 H N -0.448 118.267 119.070 -0.590 0.000 2.852 71 H HA 0.265 4.821 4.556 0.001 0.000 0.362 71 H C 0.133 175.195 175.328 -0.444 0.000 1.122 71 H CA 1.344 56.817 56.048 -0.957 0.000 1.419 71 H CB 0.594 29.931 29.762 -0.709 0.000 1.401 71 H HN 0.744 nan 8.280 nan 0.000 0.609 72 G N 1.302 109.474 108.800 -1.047 0.000 2.663 72 G HA2 0.481 4.442 3.960 0.002 0.000 0.299 72 G HA3 0.481 4.442 3.960 0.002 0.000 0.299 72 G C -0.455 174.100 174.900 -0.575 0.000 1.372 72 G CA -0.524 44.204 45.100 -0.621 0.000 0.781 72 G HN 0.892 nan 8.290 nan 0.000 0.491 73 G N -0.757 107.887 108.800 -0.260 0.000 2.562 73 G HA2 0.554 4.515 3.960 0.002 0.000 0.275 73 G HA3 0.554 4.515 3.960 0.002 0.000 0.275 73 G C -0.965 173.889 174.900 -0.077 0.000 1.196 73 G CA -0.742 44.286 45.100 -0.120 0.000 0.908 73 G HN 0.381 nan 8.290 nan 0.000 0.524 74 P HA 0.004 nan 4.420 nan 0.000 0.220 74 P C 1.126 178.433 177.300 0.013 0.000 1.152 74 P CA 1.106 64.220 63.100 0.023 0.000 0.812 74 P CB 0.383 32.125 31.700 0.071 0.000 0.792 75 K N -0.729 119.675 120.400 0.007 0.000 2.400 75 K HA 0.061 4.382 4.320 0.002 0.000 0.194 75 K C 0.560 177.153 176.600 -0.011 0.000 1.033 75 K CA 0.019 56.309 56.287 0.005 0.000 1.021 75 K CB -0.119 32.386 32.500 0.008 0.000 0.808 75 K HN 0.195 nan 8.250 nan 0.000 0.505 76 D N 1.458 121.839 120.400 -0.032 0.000 2.378 76 D HA -0.068 4.573 4.640 0.002 0.000 0.238 76 D C 0.941 177.217 176.300 -0.041 0.000 1.180 76 D CA 0.458 54.431 54.000 -0.046 0.000 0.895 76 D CB 1.116 41.867 40.800 -0.081 0.000 1.192 76 D HN 0.098 nan 8.370 nan 0.000 0.438 77 E N 0.628 120.806 120.200 -0.038 0.000 2.057 77 E HA -0.120 4.231 4.350 0.002 0.000 0.190 77 E C -0.008 176.568 176.600 -0.040 0.000 0.969 77 E CA 0.194 56.577 56.400 -0.028 0.000 0.812 77 E CB 0.220 29.909 29.700 -0.020 0.000 0.777 77 E HN 0.307 nan 8.360 nan 0.000 0.455 78 E N 1.475 121.643 120.200 -0.053 0.000 2.081 78 E HA 0.013 4.364 4.350 0.002 0.000 0.270 78 E C -0.729 175.800 176.600 -0.117 0.000 1.180 78 E CA 0.062 56.422 56.400 -0.067 0.000 0.926 78 E CB -0.045 29.618 29.700 -0.061 0.000 1.035 78 E HN 0.179 nan 8.360 nan 0.000 0.418 79 R N 2.252 122.685 120.500 -0.111 0.000 2.734 79 R HA 0.407 4.748 4.340 0.002 0.000 0.271 79 R C -0.907 175.354 176.300 -0.066 0.000 1.021 79 R CA -0.925 55.069 56.100 -0.177 0.000 0.893 79 R CB 0.677 30.889 30.300 -0.147 0.000 1.244 79 R HN 0.406 nan 8.270 nan 0.000 0.464 80 H N 0.176 119.179 119.070 -0.112 0.000 2.652 80 H HA 0.086 4.643 4.556 0.002 0.000 0.349 80 H C 1.135 176.393 175.328 -0.118 0.000 1.099 80 H CA -0.666 55.318 56.048 -0.106 0.000 1.417 80 H CB 1.777 31.533 29.762 -0.010 0.000 1.457 80 H HN 0.299 nan 8.280 nan 0.000 0.568 81 V N 2.972 122.819 119.914 -0.112 0.000 2.370 81 V HA -0.255 3.866 4.120 0.002 0.000 0.252 81 V C 2.227 178.345 176.094 0.039 0.000 1.068 81 V CA 2.325 64.527 62.300 -0.163 0.000 1.061 81 V CB -0.638 30.869 31.823 -0.527 0.000 0.656 81 V HN 1.069 nan 8.190 nan 0.000 0.455 82 G N -0.837 108.030 108.800 0.112 0.000 3.088 82 G HA2 -0.030 3.931 3.960 0.002 0.000 0.212 82 G HA3 -0.030 3.931 3.960 0.002 0.000 0.212 82 G C 0.113 175.127 174.900 0.189 0.000 1.173 82 G CA -0.126 45.090 45.100 0.193 0.000 0.779 82 G HN 0.459 nan 8.290 nan 0.000 0.540 83 D N 1.021 121.540 120.400 0.197 0.000 2.422 83 D HA 0.204 4.845 4.640 0.002 0.000 0.227 83 D C 0.986 177.419 176.300 0.223 0.000 1.190 83 D CA -0.091 54.059 54.000 0.249 0.000 0.905 83 D CB 1.328 42.151 40.800 0.038 0.000 1.034 83 D HN 0.120 nan 8.370 nan 0.000 0.507 84 L N 1.445 122.842 121.223 0.289 0.000 2.685 84 L HA 0.201 4.542 4.340 0.002 0.000 0.233 84 L C 1.685 178.714 176.870 0.265 0.000 1.173 84 L CA -0.328 54.663 54.840 0.250 0.000 0.961 84 L CB -0.375 41.849 42.059 0.276 0.000 1.217 84 L HN 0.498 nan 8.230 nan 0.000 0.478 85 G N 1.223 110.183 108.800 0.266 0.000 2.622 85 G HA2 -0.303 3.658 3.960 0.002 0.000 0.307 85 G HA3 -0.303 3.658 3.960 0.002 0.000 0.307 85 G C 0.088 175.107 174.900 0.198 0.000 1.226 85 G CA 0.050 45.279 45.100 0.216 0.000 0.997 85 G HN 0.397 nan 8.290 nan 0.000 0.551 86 N N -0.272 118.506 118.700 0.131 0.000 2.381 86 N HA 0.656 5.397 4.740 0.002 0.000 0.294 86 N C -0.223 175.287 175.510 -0.001 0.000 1.216 86 N CA 0.259 53.360 53.050 0.084 0.000 0.803 86 N CB 2.371 40.895 38.487 0.062 0.000 1.372 86 N HN 1.297 nan 8.380 nan 0.000 0.500 87 V N -2.208 117.674 119.914 -0.053 0.000 3.001 87 V HA 0.734 4.855 4.120 0.002 0.000 0.314 87 V C -0.350 175.725 176.094 -0.032 0.000 1.099 87 V CA -0.467 61.744 62.300 -0.148 0.000 0.989 87 V CB 1.750 33.335 31.823 -0.396 0.000 1.040 87 V HN 0.557 nan 8.190 nan 0.000 0.434 88 T N 2.692 117.223 114.554 -0.038 0.000 2.812 88 T HA 0.798 5.149 4.350 0.002 0.000 0.282 88 T C -0.088 174.621 174.700 0.016 0.000 0.990 88 T CA 0.123 62.230 62.100 0.013 0.000 0.960 88 T CB 1.337 70.205 68.868 -0.001 0.000 0.948 88 T HN 1.386 nan 8.240 nan 0.000 0.438 89 A N 3.206 126.066 122.820 0.067 0.000 2.290 89 A HA 0.591 4.912 4.320 0.002 0.000 0.310 89 A C 0.263 177.865 177.584 0.031 0.000 1.202 89 A CA -0.667 51.396 52.037 0.043 0.000 0.837 89 A CB 0.209 19.259 19.000 0.084 0.000 1.139 89 A HN 0.780 nan 8.150 nan 0.000 0.509 90 D N 1.078 121.484 120.400 0.010 0.000 2.371 90 D HA -0.082 4.559 4.640 0.002 0.000 0.231 90 D C 1.333 177.643 176.300 0.016 0.000 1.283 90 D CA 0.348 54.353 54.000 0.009 0.000 0.884 90 D CB 0.621 41.422 40.800 0.001 0.000 1.235 90 D HN 0.493 nan 8.370 nan 0.000 0.503 91 K N 0.520 120.927 120.400 0.011 0.000 2.020 91 K HA -0.179 4.142 4.320 0.002 0.000 0.212 91 K C 0.981 177.587 176.600 0.011 0.000 1.050 91 K CA 1.510 57.804 56.287 0.012 0.000 0.929 91 K CB -0.292 32.212 32.500 0.008 0.000 0.714 91 K HN 0.399 nan 8.250 nan 0.000 0.443 92 D N -0.831 119.573 120.400 0.006 0.000 2.363 92 D HA 0.044 4.685 4.640 0.002 0.000 0.226 92 D C 0.905 177.205 176.300 -0.001 0.000 1.020 92 D CA 0.798 54.799 54.000 0.002 0.000 0.892 92 D CB -0.002 40.798 40.800 -0.001 0.000 0.900 92 D HN 0.443 nan 8.370 nan 0.000 0.531 93 G N -0.047 108.755 108.800 0.003 0.000 2.153 93 G HA2 -0.288 3.673 3.960 0.002 0.000 0.252 93 G HA3 -0.288 3.673 3.960 0.002 0.000 0.252 93 G C 0.291 175.175 174.900 -0.028 0.000 0.994 93 G CA 0.282 45.379 45.100 -0.006 0.000 0.698 93 G HN 0.327 nan 8.290 nan 0.000 0.521 94 V N 0.696 120.597 119.914 -0.022 0.000 2.432 94 V HA 0.703 4.824 4.120 0.002 0.000 0.275 94 V C 0.693 176.766 176.094 -0.035 0.000 1.043 94 V CA -0.036 62.245 62.300 -0.032 0.000 0.925 94 V CB 1.506 33.316 31.823 -0.021 0.000 0.985 94 V HN 1.074 nan 8.190 nan 0.000 0.466 95 A N 3.756 126.541 122.820 -0.058 0.000 2.271 95 A HA 0.567 4.888 4.320 0.002 0.000 0.317 95 A C -0.372 177.169 177.584 -0.072 0.000 1.245 95 A CA -0.601 51.395 52.037 -0.068 0.000 0.857 95 A CB 0.340 19.278 19.000 -0.104 0.000 1.175 95 A HN 0.749 nan 8.150 nan 0.000 0.512 96 D N 2.898 123.269 120.400 -0.050 0.000 2.441 96 D HA 0.277 4.918 4.640 0.002 0.000 0.221 96 D C -0.010 176.266 176.300 -0.040 0.000 1.156 96 D CA 0.265 54.248 54.000 -0.028 0.000 0.896 96 D CB 1.248 42.047 40.800 -0.001 0.000 1.028 96 D HN 0.217 nan 8.370 nan 0.000 0.509 97 V N 1.793 121.664 119.914 -0.071 0.000 2.715 97 V HA 0.281 4.402 4.120 0.002 0.000 0.299 97 V C 0.640 176.742 176.094 0.014 0.000 1.054 97 V CA 0.298 62.533 62.300 -0.109 0.000 1.077 97 V CB 1.440 33.135 31.823 -0.213 0.000 0.972 97 V HN 0.481 nan 8.190 nan 0.000 0.484 98 S N 5.438 121.144 115.700 0.009 0.000 2.599 98 S HA 0.644 5.115 4.470 0.002 0.000 0.269 98 S C -1.293 173.332 174.600 0.042 0.000 1.135 98 S CA -0.517 57.726 58.200 0.072 0.000 1.027 98 S CB 0.330 63.562 63.200 0.054 0.000 1.129 98 S HN 0.539 nan 8.310 nan 0.000 0.458 99 I N 3.243 123.854 120.570 0.068 0.000 2.692 99 I HA 0.432 4.603 4.170 0.002 0.000 0.293 99 I C -0.478 175.685 176.117 0.077 0.000 1.200 99 I CA -0.667 60.673 61.300 0.067 0.000 1.036 99 I CB 2.400 40.457 38.000 0.095 0.000 1.258 99 I HN 0.518 nan 8.210 nan 0.000 0.421 100 E N 4.213 124.452 120.200 0.066 0.000 2.214 100 E HA 0.441 4.792 4.350 0.002 0.000 0.274 100 E C -1.388 175.263 176.600 0.085 0.000 0.977 100 E CA -0.570 55.873 56.400 0.072 0.000 0.827 100 E CB 2.675 32.404 29.700 0.049 0.000 1.130 100 E HN 0.481 nan 8.360 nan 0.000 0.394 101 D N 0.282 120.743 120.400 0.101 0.000 2.803 101 D HA 0.104 4.745 4.640 0.002 0.000 0.218 101 D C -0.782 175.585 176.300 0.112 0.000 1.245 101 D CA -0.274 53.790 54.000 0.107 0.000 0.821 101 D CB 1.667 42.546 40.800 0.132 0.000 1.626 101 D HN 0.389 nan 8.370 nan 0.000 0.487 102 S N 1.059 116.818 115.700 0.099 0.000 2.819 102 S HA 0.143 4.614 4.470 0.002 0.000 0.249 102 S C 1.285 175.953 174.600 0.113 0.000 1.030 102 S CA -0.244 58.014 58.200 0.097 0.000 1.052 102 S CB 0.768 64.009 63.200 0.070 0.000 1.017 102 S HN 0.266 nan 8.310 nan 0.000 0.576 103 V N 2.666 122.658 119.914 0.130 0.000 2.446 103 V HA 0.153 4.274 4.120 0.002 0.000 0.244 103 V C 1.350 177.592 176.094 0.247 0.000 1.039 103 V CA 0.908 63.311 62.300 0.171 0.000 1.045 103 V CB -0.354 31.538 31.823 0.115 0.000 0.681 103 V HN 0.715 nan 8.190 nan 0.000 0.459 104 I N -1.723 118.970 120.570 0.205 0.000 2.945 104 I HA 0.526 4.697 4.170 0.002 0.000 0.292 104 I C 0.049 176.295 176.117 0.215 0.000 1.093 104 I CA 0.323 61.763 61.300 0.234 0.000 1.336 104 I CB 1.171 39.306 38.000 0.225 0.000 1.435 104 I HN 0.110 nan 8.210 nan 0.000 0.593 105 S N 2.114 117.938 115.700 0.206 0.000 2.570 105 S HA 0.509 4.980 4.470 0.002 0.000 0.270 105 S C 0.119 174.784 174.600 0.108 0.000 1.149 105 S CA -0.850 57.439 58.200 0.149 0.000 0.837 105 S CB 1.738 65.016 63.200 0.131 0.000 1.124 105 S HN 0.706 nan 8.310 nan 0.000 0.465 106 L N 1.977 123.245 121.223 0.076 0.000 2.554 106 L HA 0.260 4.601 4.340 0.002 0.000 0.225 106 L C 0.756 177.640 176.870 0.024 0.000 1.104 106 L CA 0.170 55.027 54.840 0.027 0.000 0.866 106 L CB -0.073 42.004 42.059 0.031 0.000 1.047 106 L HN 0.668 nan 8.230 nan 0.000 0.468 107 S N -1.369 114.356 115.700 0.042 0.000 2.745 107 S HA 0.850 5.321 4.470 0.002 0.000 0.306 107 S C 0.154 174.781 174.600 0.045 0.000 1.137 107 S CA -0.136 58.085 58.200 0.034 0.000 0.900 107 S CB 2.368 65.584 63.200 0.027 0.000 1.176 107 S HN 0.282 nan 8.310 nan 0.000 0.520 108 G N 1.155 109.976 108.800 0.035 0.000 2.693 108 G HA2 -0.153 3.808 3.960 0.002 0.000 0.226 108 G HA3 -0.153 3.808 3.960 0.002 0.000 0.226 108 G C -0.404 174.542 174.900 0.077 0.000 1.354 108 G CA 0.316 45.434 45.100 0.031 0.000 0.873 108 G HN 1.237 nan 8.290 nan 0.000 0.562 109 D N -2.013 118.443 120.400 0.093 0.000 2.340 109 D HA 0.186 4.827 4.640 0.002 0.000 0.217 109 D C 1.127 177.658 176.300 0.386 0.000 1.081 109 D CA 0.657 54.768 54.000 0.186 0.000 0.842 109 D CB -0.120 40.768 40.800 0.146 0.000 0.934 109 D HN 0.719 nan 8.370 nan 0.000 0.511 110 H N -0.438 118.714 119.070 0.138 0.000 2.517 110 H HA 0.180 4.737 4.556 0.002 0.000 0.282 110 H C 0.286 175.762 175.328 0.246 0.000 1.023 110 H CA -0.777 55.403 56.048 0.221 0.000 1.169 110 H CB 0.232 30.071 29.762 0.128 0.000 1.454 110 H HN 0.223 nan 8.280 nan 0.000 0.556 111 C N 2.568 122.020 119.300 0.253 0.000 2.590 111 C HA 0.009 4.470 4.460 0.002 0.000 0.411 111 C C 1.994 176.986 174.990 0.003 0.000 1.420 111 C CA -0.181 58.898 59.018 0.102 0.000 1.643 111 C CB -1.438 26.333 27.740 0.052 0.000 2.528 111 C HN 0.687 nan 8.230 nan 0.000 0.606 112 I N 4.383 124.910 120.570 -0.072 0.000 3.956 112 I HA 0.386 4.557 4.170 0.002 0.000 0.333 112 I C 0.446 176.403 176.117 -0.267 0.000 1.302 112 I CA -0.217 60.941 61.300 -0.236 0.000 1.122 112 I CB -0.322 37.584 38.000 -0.157 0.000 1.013 112 I HN 0.503 nan 8.210 nan 0.000 0.405 113 I N 3.622 124.071 120.570 -0.202 0.000 2.598 113 I HA 0.202 4.373 4.170 0.002 0.000 0.284 113 I C 1.384 177.402 176.117 -0.165 0.000 1.140 113 I CA 1.316 62.500 61.300 -0.193 0.000 1.420 113 I CB 0.617 38.537 38.000 -0.134 0.000 1.387 113 I HN 0.570 nan 8.210 nan 0.000 0.553 114 G N 5.148 113.853 108.800 -0.158 0.000 2.159 114 G HA2 -0.204 3.757 3.960 0.002 0.000 0.227 114 G HA3 -0.204 3.757 3.960 0.002 0.000 0.227 114 G C 0.193 175.022 174.900 -0.120 0.000 0.986 114 G CA -0.532 44.499 45.100 -0.115 0.000 0.651 114 G HN 0.583 nan 8.290 nan 0.000 0.523 115 R N -0.083 120.311 120.500 -0.177 0.000 2.832 115 R HA 0.643 4.984 4.340 0.002 0.000 0.271 115 R C -0.431 175.792 176.300 -0.129 0.000 0.996 115 R CA -0.540 55.453 56.100 -0.177 0.000 0.977 115 R CB 1.161 31.252 30.300 -0.348 0.000 1.168 115 R HN 0.113 nan 8.270 nan 0.000 0.482 116 T N 2.216 116.724 114.554 -0.077 0.000 2.856 116 T HA 0.223 4.574 4.350 0.002 0.000 0.292 116 T C -0.367 174.300 174.700 -0.055 0.000 0.980 116 T CA -0.439 61.622 62.100 -0.065 0.000 1.091 116 T CB 0.698 69.528 68.868 -0.064 0.000 0.936 116 T HN 0.162 nan 8.240 nan 0.000 0.503 117 L N 4.812 125.997 121.223 -0.064 0.000 2.325 117 L HA 0.715 5.056 4.340 0.002 0.000 0.279 117 L C -0.987 175.824 176.870 -0.098 0.000 1.054 117 L CA -0.234 54.562 54.840 -0.073 0.000 0.804 117 L CB 1.120 43.155 42.059 -0.039 0.000 1.200 117 L HN 0.439 nan 8.230 nan 0.000 0.436 118 V N 5.138 124.989 119.914 -0.105 0.000 2.760 118 V HA 0.530 4.651 4.120 0.002 0.000 0.309 118 V C -0.818 175.273 176.094 -0.005 0.000 1.077 118 V CA -0.772 61.452 62.300 -0.127 0.000 0.910 118 V CB 1.985 33.624 31.823 -0.307 0.000 1.008 118 V HN 0.600 nan 8.190 nan 0.000 0.424 119 V N 4.267 124.192 119.914 0.018 0.000 2.581 119 V HA 0.653 4.774 4.120 0.002 0.000 0.303 119 V C -0.657 175.467 176.094 0.050 0.000 1.041 119 V CA -0.121 62.282 62.300 0.171 0.000 0.907 119 V CB 1.685 33.609 31.823 0.169 0.000 0.994 119 V HN 0.944 nan 8.190 nan 0.000 0.442 120 H N 3.048 122.205 119.070 0.145 0.000 2.737 120 H HA 0.349 4.906 4.556 0.002 0.000 0.358 120 H C 0.451 175.938 175.328 0.265 0.000 1.187 120 H CA -0.140 56.013 56.048 0.174 0.000 1.221 120 H CB 2.312 32.192 29.762 0.197 0.000 1.799 120 H HN 0.839 nan 8.280 nan 0.000 0.568 121 E N 1.026 121.431 120.200 0.341 0.000 2.031 121 E HA -0.119 4.232 4.350 0.002 0.000 0.193 121 E C -0.253 176.477 176.600 0.216 0.000 0.994 121 E CA 1.381 57.941 56.400 0.268 0.000 0.800 121 E CB 0.366 30.168 29.700 0.169 0.000 0.752 121 E HN 0.428 nan 8.360 nan 0.000 0.447 122 K N -0.862 119.615 120.400 0.129 0.000 2.307 122 K HA 0.594 4.915 4.320 0.002 0.000 0.239 122 K C -0.748 175.826 176.600 -0.044 0.000 1.083 122 K CA -0.643 55.622 56.287 -0.038 0.000 0.913 122 K CB 1.032 33.532 32.500 0.000 0.000 1.322 122 K HN 0.016 nan 8.250 nan 0.000 0.514 123 A N 1.257 124.032 122.820 -0.074 0.000 2.462 123 A HA 0.044 4.365 4.320 0.002 0.000 0.243 123 A C -0.347 177.261 177.584 0.040 0.000 1.076 123 A CA -0.038 51.986 52.037 -0.021 0.000 0.773 123 A CB -0.023 18.960 19.000 -0.030 0.000 1.010 123 A HN 0.651 nan 8.150 nan 0.000 0.493 124 D N 0.972 121.426 120.400 0.090 0.000 2.390 124 D HA 0.132 4.773 4.640 0.002 0.000 0.249 124 D C 0.299 176.669 176.300 0.117 0.000 1.144 124 D CA 0.037 54.131 54.000 0.157 0.000 0.880 124 D CB 0.938 41.921 40.800 0.306 0.000 1.182 124 D HN 0.528 nan 8.370 nan 0.000 0.451 125 D N 3.667 124.128 120.400 0.103 0.000 2.340 125 D HA -0.011 4.630 4.640 0.002 0.000 0.217 125 D C 1.066 177.408 176.300 0.069 0.000 1.081 125 D CA -0.195 53.844 54.000 0.065 0.000 0.842 125 D CB -0.549 40.272 40.800 0.036 0.000 0.934 125 D HN 0.533 nan 8.370 nan 0.000 0.511 126 L N -0.971 120.321 121.223 0.115 0.000 4.040 126 L HA -0.247 4.094 4.340 0.002 0.000 0.410 126 L C 1.360 178.215 176.870 -0.025 0.000 1.187 126 L CA 0.298 55.152 54.840 0.024 0.000 0.956 126 L CB -2.206 39.852 42.059 -0.000 0.000 2.022 126 L HN 0.456 nan 8.230 nan 0.000 0.897 127 G N -0.462 108.381 108.800 0.070 0.000 2.176 127 G HA2 -0.307 3.654 3.960 0.002 0.000 0.253 127 G HA3 -0.307 3.654 3.960 0.002 0.000 0.253 127 G C 0.601 175.502 174.900 0.001 0.000 0.979 127 G CA 0.551 45.671 45.100 0.034 0.000 0.641 127 G HN 0.520 nan 8.290 nan 0.000 0.530 128 K N 0.575 120.977 120.400 0.004 0.000 2.493 128 K HA 0.387 4.708 4.320 0.002 0.000 0.207 128 K C 1.906 178.506 176.600 -0.001 0.000 1.033 128 K CA 0.292 56.576 56.287 -0.004 0.000 1.161 128 K CB 0.829 33.325 32.500 -0.007 0.000 0.873 128 K HN 0.277 nan 8.250 nan 0.000 0.491 129 G N 0.705 109.507 108.800 0.002 0.000 2.777 129 G HA2 0.052 4.013 3.960 0.002 0.000 0.211 129 G HA3 0.052 4.013 3.960 0.002 0.000 0.211 129 G C 1.070 175.967 174.900 -0.004 0.000 1.149 129 G CA 0.337 45.437 45.100 -0.000 0.000 0.785 129 G HN 0.407 nan 8.290 nan 0.000 0.536 130 G N 0.276 109.072 108.800 -0.007 0.000 2.166 130 G HA2 -0.331 3.630 3.960 0.002 0.000 0.260 130 G HA3 -0.331 3.630 3.960 0.002 0.000 0.260 130 G C 0.374 175.268 174.900 -0.009 0.000 0.986 130 G CA 0.601 45.696 45.100 -0.008 0.000 0.683 130 G HN 0.962 nan 8.290 nan 0.000 0.527 131 N N -0.266 118.427 118.700 -0.011 0.000 2.471 131 N HA 0.474 5.215 4.740 0.002 0.000 0.288 131 N C 1.003 176.503 175.510 -0.017 0.000 1.220 131 N CA 0.047 53.090 53.050 -0.012 0.000 0.893 131 N CB 1.316 39.797 38.487 -0.010 0.000 1.256 131 N HN 0.173 nan 8.380 nan 0.000 0.534 132 E N 0.591 120.781 120.200 -0.017 0.000 2.038 132 E HA -0.286 4.065 4.350 0.002 0.000 0.195 132 E C 1.301 177.882 176.600 -0.032 0.000 1.000 132 E CA 1.832 58.219 56.400 -0.020 0.000 0.803 132 E CB -0.238 29.453 29.700 -0.015 0.000 0.750 132 E HN 0.716 nan 8.360 nan 0.000 0.448 133 E N 0.144 120.324 120.200 -0.034 0.000 2.160 133 E HA -0.164 4.187 4.350 0.002 0.000 0.195 133 E C 1.969 178.518 176.600 -0.086 0.000 0.991 133 E CA 1.305 57.673 56.400 -0.054 0.000 0.810 133 E CB -0.638 29.040 29.700 -0.037 0.000 0.742 133 E HN 0.259 nan 8.360 nan 0.000 0.466 134 S N -1.015 114.649 115.700 -0.060 0.000 2.399 134 S HA -0.121 4.350 4.470 0.002 0.000 0.231 134 S C 1.636 176.205 174.600 -0.051 0.000 1.022 134 S CA 1.674 59.842 58.200 -0.055 0.000 0.983 134 S CB -0.556 62.634 63.200 -0.016 0.000 0.803 134 S HN 0.526 nan 8.310 nan 0.000 0.480 135 T N -1.293 113.231 114.554 -0.050 0.000 3.252 135 T HA 0.317 4.668 4.350 0.002 0.000 0.250 135 T C 0.986 175.646 174.700 -0.068 0.000 1.123 135 T CA -0.001 62.077 62.100 -0.037 0.000 1.006 135 T CB 0.029 68.880 68.868 -0.029 0.000 0.992 135 T HN 0.448 nan 8.240 nan 0.000 0.547 136 K N 0.929 121.223 120.400 -0.176 0.000 2.509 136 K HA 0.125 4.446 4.320 0.002 0.000 0.205 136 K C 2.005 178.212 176.600 -0.655 0.000 1.336 136 K CA 0.715 56.860 56.287 -0.237 0.000 0.912 136 K CB 0.219 32.631 32.500 -0.148 0.000 1.568 136 K HN 0.308 nan 8.250 nan 0.000 0.475 137 T N -1.981 112.206 114.554 -0.611 0.000 3.044 137 T HA 0.233 4.584 4.350 0.002 0.000 0.260 137 T C 1.278 175.523 174.700 -0.758 0.000 1.019 137 T CA 0.378 62.033 62.100 -0.741 0.000 0.921 137 T CB 0.775 69.507 68.868 -0.228 0.000 1.053 137 T HN 0.390 nan 8.240 nan 0.000 0.533 138 G N 2.540 110.932 108.800 -0.679 0.000 2.203 138 G HA2 -0.351 3.610 3.960 0.002 0.000 0.263 138 G HA3 -0.351 3.610 3.960 0.002 0.000 0.263 138 G C 0.410 175.257 174.900 -0.088 0.000 1.012 138 G CA 0.168 45.130 45.100 -0.230 0.000 0.749 138 G HN 0.629 nan 8.290 nan 0.000 0.512 139 N N -2.514 116.125 118.700 -0.103 0.000 2.725 139 N HA -0.254 4.487 4.740 0.002 0.000 0.249 139 N C 1.508 177.019 175.510 0.003 0.000 1.103 139 N CA 1.849 54.879 53.050 -0.032 0.000 0.707 139 N CB -1.366 37.114 38.487 -0.013 0.000 1.043 139 N HN 1.520 nan 8.380 nan 0.000 0.553 140 A N -0.495 122.319 122.820 -0.010 0.000 2.066 140 A HA 0.445 4.766 4.320 0.002 0.000 0.218 140 A C 1.540 179.209 177.584 0.142 0.000 1.157 140 A CA 1.896 53.947 52.037 0.024 0.000 0.670 140 A CB -0.197 18.715 19.000 -0.146 0.000 0.804 140 A HN 1.381 nan 8.150 nan 0.000 0.453 141 G N -1.033 107.869 108.800 0.171 0.000 2.627 141 G HA2 0.064 4.025 3.960 0.002 0.000 0.214 141 G HA3 0.064 4.025 3.960 0.002 0.000 0.214 141 G C 0.224 175.312 174.900 0.313 0.000 1.331 141 G CA 0.056 45.276 45.100 0.199 0.000 0.891 141 G HN 1.571 nan 8.290 nan 0.000 0.539 142 S N -0.631 115.185 115.700 0.194 0.000 2.606 142 S HA 0.541 5.012 4.470 0.002 0.000 0.257 142 S C 0.485 175.121 174.600 0.060 0.000 1.327 142 S CA 0.330 58.607 58.200 0.128 0.000 0.984 142 S CB 0.798 64.041 63.200 0.071 0.000 0.941 142 S HN 0.829 nan 8.310 nan 0.000 0.576 143 R N 0.919 121.380 120.500 -0.064 0.000 2.346 143 R HA 0.342 4.683 4.340 0.002 0.000 0.309 143 R C 0.567 176.781 176.300 -0.144 0.000 1.119 143 R CA -0.266 55.688 56.100 -0.243 0.000 1.112 143 R CB 0.156 30.301 30.300 -0.257 0.000 1.132 143 R HN 0.596 nan 8.270 nan 0.000 0.538 144 L N 1.107 122.267 121.223 -0.106 0.000 2.046 144 L HA -0.031 4.310 4.340 0.002 0.000 0.208 144 L C 0.923 177.753 176.870 -0.066 0.000 1.077 144 L CA 1.180 55.989 54.840 -0.052 0.000 0.747 144 L CB -0.025 42.022 42.059 -0.021 0.000 0.896 144 L HN 0.574 nan 8.230 nan 0.000 0.432 145 A N -1.762 121.006 122.820 -0.086 0.000 2.606 145 A HA 0.605 4.926 4.320 0.002 0.000 0.293 145 A C -1.198 176.333 177.584 -0.088 0.000 1.082 145 A CA -0.375 51.620 52.037 -0.071 0.000 0.685 145 A CB 1.441 20.412 19.000 -0.049 0.000 1.284 145 A HN 0.279 nan 8.150 nan 0.000 0.408 146 c N -1.038 117.517 118.600 -0.076 0.000 3.306 146 c HA 1.031 5.602 4.570 0.002 0.000 0.335 146 c C -0.036 174.020 174.090 -0.057 0.000 1.382 146 c CA 0.052 56.331 56.329 -0.083 0.000 1.254 146 c CB 1.176 43.604 42.510 -0.138 0.000 1.555 146 c HN 2.552 nan 8.230 nan 0.000 0.463 147 G N 0.177 108.946 108.800 -0.051 0.000 2.632 147 G HA2 0.615 4.576 3.960 0.002 0.000 0.292 147 G HA3 0.615 4.576 3.960 0.002 0.000 0.292 147 G C -1.492 173.381 174.900 -0.046 0.000 1.465 147 G CA -0.428 44.648 45.100 -0.041 0.000 0.824 147 G HN 1.360 nan 8.290 nan 0.000 0.509 148 V N 1.022 120.908 119.914 -0.047 0.000 2.715 148 V HA 0.261 4.382 4.120 0.002 0.000 0.299 148 V C 0.564 176.612 176.094 -0.077 0.000 1.054 148 V CA -0.065 62.199 62.300 -0.061 0.000 1.077 148 V CB 1.292 33.083 31.823 -0.054 0.000 0.972 148 V HN 0.536 nan 8.190 nan 0.000 0.484 149 I N 3.544 124.041 120.570 -0.122 0.000 2.325 149 I HA 0.548 4.719 4.170 0.002 0.000 0.291 149 I C 0.784 176.797 176.117 -0.173 0.000 1.019 149 I CA 0.540 61.728 61.300 -0.187 0.000 1.302 149 I CB 1.093 38.891 38.000 -0.337 0.000 1.401 149 I HN 0.763 nan 8.210 nan 0.000 0.485 150 G N 6.395 115.112 108.800 -0.138 0.000 2.630 150 G HA2 0.669 4.630 3.960 0.002 0.000 0.296 150 G HA3 0.669 4.630 3.960 0.002 0.000 0.296 150 G C -0.699 174.149 174.900 -0.086 0.000 1.285 150 G CA -0.789 44.252 45.100 -0.098 0.000 0.958 150 G HN 0.440 nan 8.290 nan 0.000 0.479 151 I N 1.277 121.811 120.570 -0.060 0.000 2.471 151 I HA 0.393 4.564 4.170 0.002 0.000 0.286 151 I C 0.853 176.960 176.117 -0.018 0.000 1.079 151 I CA -0.127 61.150 61.300 -0.039 0.000 1.398 151 I CB 1.187 39.171 38.000 -0.028 0.000 1.403 151 I HN 0.489 nan 8.210 nan 0.000 0.530 152 A N 6.128 128.948 122.820 0.000 0.000 2.311 152 A HA 0.465 4.786 4.320 0.002 0.000 0.334 152 A C -0.199 177.400 177.584 0.025 0.000 1.139 152 A CA -0.549 51.497 52.037 0.015 0.000 0.830 152 A CB 1.251 20.270 19.000 0.031 0.000 1.234 152 A HN 0.743 nan 8.150 nan 0.000 0.483 153 Q N 0.000 119.816 119.800 0.026 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481