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 1e2y_1_C DATA FIRST_RESID 5 DATA SEQUENCE AAKLNHPAPE FDDXALXPNG TFKKVSLSSY KGKYVVLFFY PXDFTFVCPT DATA SEQUENCE EIIQFSDDAK RFAEINTEVI SCSCDSEYSH LQWTSVDRKK GGLGPXAIPX DATA SEQUENCE LADKTKAIAR AYGVLDEDSG VAYRGVFIID PNGKLRQIII NDXPIGRNVE DATA SEQUENCE EVIRLVEALQ FVEEHGEVCP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.525 177.584 -0.098 0.000 1.274 5 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 5 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 6 A N 0.161 122.915 122.820 -0.110 0.000 2.569 6 A HA 0.929 5.249 4.320 -0.000 0.000 0.290 6 A C -0.518 177.052 177.584 -0.023 0.000 1.136 6 A CA -0.322 51.655 52.037 -0.101 0.000 0.710 6 A CB 1.344 20.228 19.000 -0.193 0.000 1.303 6 A HN 0.998 nan 8.150 nan 0.000 0.413 7 K N -0.540 119.900 120.400 0.066 0.000 2.082 7 K HA 0.744 5.064 4.320 -0.000 0.000 0.242 7 K C -1.248 175.421 176.600 0.115 0.000 1.070 7 K CA -0.827 55.531 56.287 0.119 0.000 0.892 7 K CB 0.279 32.889 32.500 0.184 0.000 1.417 7 K HN 0.301 nan 8.250 nan 0.000 0.541 8 L N 2.521 123.781 121.223 0.061 0.000 2.399 8 L HA 0.247 4.587 4.340 -0.000 0.000 0.266 8 L C 0.386 177.185 176.870 -0.118 0.000 1.114 8 L CA 0.475 55.325 54.840 0.016 0.000 0.804 8 L CB -0.006 42.063 42.059 0.016 0.000 1.146 8 L HN 0.621 nan 8.230 nan 0.000 0.451 9 N N 0.533 119.190 118.700 -0.072 0.000 2.713 9 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 9 N C -0.476 174.930 175.510 -0.173 0.000 1.117 9 N CA 0.857 53.829 53.050 -0.129 0.000 0.770 9 N CB -0.996 37.381 38.487 -0.184 0.000 1.137 9 N HN 0.571 nan 8.380 nan 0.000 0.566 10 H N -0.189 118.892 119.070 0.018 0.000 2.538 10 H HA 0.321 4.877 4.556 -0.000 0.000 0.353 10 H C -2.097 173.229 175.328 -0.003 0.000 1.109 10 H CA -1.726 54.322 56.048 0.001 0.000 1.192 10 H CB 1.410 31.166 29.762 -0.010 0.000 1.555 10 H HN -0.061 nan 8.280 nan 0.000 0.518 11 P HA -0.055 nan 4.420 nan 0.000 0.257 11 P C -0.088 177.231 177.300 0.032 0.000 1.162 11 P CA 0.119 63.251 63.100 0.053 0.000 0.762 11 P CB 0.087 31.800 31.700 0.023 0.000 0.753 12 A N 6.615 129.462 122.820 0.045 0.000 2.547 12 A HA 0.212 4.532 4.320 -0.000 0.000 0.233 12 A C -1.836 175.739 177.584 -0.015 0.000 1.067 12 A CA -0.874 51.185 52.037 0.037 0.000 0.763 12 A CB -1.448 17.653 19.000 0.169 0.000 1.007 12 A HN 0.421 nan 8.150 nan 0.000 0.506 13 P HA 0.166 nan 4.420 nan 0.000 0.263 13 P C -0.312 177.039 177.300 0.085 0.000 1.195 13 P CA 0.190 63.214 63.100 -0.127 0.000 0.762 13 P CB 0.446 31.882 31.700 -0.441 0.000 0.799 14 E N 3.798 124.007 120.200 0.015 0.000 2.376 14 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 14 E C -0.957 175.683 176.600 0.067 0.000 1.009 14 E CA -0.051 56.325 56.400 -0.041 0.000 0.902 14 E CB -0.171 29.492 29.700 -0.061 0.000 0.972 14 E HN 0.287 nan 8.360 nan 0.000 0.439 15 F N 1.838 121.840 119.950 0.087 0.000 2.532 15 F HA 0.674 5.201 4.527 -0.000 0.000 0.321 15 F C -0.829 174.999 175.800 0.047 0.000 1.089 15 F CA -1.346 56.695 58.000 0.069 0.000 0.926 15 F CB 1.735 40.768 39.000 0.056 0.000 1.168 15 F HN 0.230 nan 8.300 nan 0.000 0.459 16 D N 2.494 123.054 120.400 0.266 0.000 2.319 16 D HA 0.260 4.900 4.640 -0.000 0.000 0.237 16 D C -1.899 174.486 176.300 0.142 0.000 1.353 16 D CA 0.154 54.253 54.000 0.164 0.000 0.992 16 D CB 1.209 42.045 40.800 0.061 0.000 1.368 16 D HN 0.802 nan 8.370 nan 0.000 0.564 23 N N 1.014 119.723 118.700 0.015 0.000 2.004 23 N HA -0.023 4.717 4.740 -0.000 0.000 0.196 23 N C 1.299 176.795 175.510 -0.023 0.000 1.064 23 N CA 2.310 55.357 53.050 -0.005 0.000 0.855 23 N CB -0.891 37.591 38.487 -0.009 0.000 1.056 23 N HN 0.342 nan 8.380 nan 0.000 0.423 24 G N -1.127 107.648 108.800 -0.042 0.000 4.660 24 G HA2 0.043 4.003 3.960 -0.000 0.000 0.217 24 G HA3 0.043 4.003 3.960 -0.000 0.000 0.217 24 G C -0.200 174.581 174.900 -0.197 0.000 0.646 24 G CA 0.007 45.045 45.100 -0.102 0.000 0.852 24 G HN 0.457 nan 8.290 nan 0.000 0.640 25 T N 0.782 115.271 114.554 -0.107 0.000 2.788 25 T HA 0.583 4.933 4.350 -0.000 0.000 0.287 25 T C -0.810 173.898 174.700 0.012 0.000 1.007 25 T CA 0.159 62.197 62.100 -0.104 0.000 1.005 25 T CB 1.211 70.074 68.868 -0.008 0.000 1.012 25 T HN -0.028 nan 8.240 nan 0.000 0.530 26 F N 1.603 121.547 119.950 -0.009 0.000 2.366 26 F HA 0.511 5.038 4.527 -0.000 0.000 0.366 26 F C 0.350 176.162 175.800 0.020 0.000 1.096 26 F CA -1.348 56.652 58.000 0.001 0.000 1.060 26 F CB 1.016 40.005 39.000 -0.018 0.000 1.282 26 F HN 0.354 nan 8.300 nan 0.000 0.450 27 K N 2.965 123.497 120.400 0.219 0.000 2.316 27 K HA 0.395 4.715 4.320 -0.000 0.000 0.251 27 K C -0.750 175.911 176.600 0.102 0.000 0.934 27 K CA -0.870 55.495 56.287 0.130 0.000 0.802 27 K CB 1.932 34.492 32.500 0.099 0.000 1.171 27 K HN 0.493 nan 8.250 nan 0.000 0.426 28 K N 3.578 124.025 120.400 0.078 0.000 2.284 28 K HA 0.185 4.505 4.320 -0.000 0.000 0.287 28 K C -1.010 175.642 176.600 0.087 0.000 1.081 28 K CA -0.516 55.813 56.287 0.071 0.000 0.910 28 K CB 0.794 33.325 32.500 0.052 0.000 1.088 28 K HN 0.307 nan 8.250 nan 0.000 0.478 29 V N 3.242 123.234 119.914 0.131 0.000 2.539 29 V HA 0.318 4.438 4.120 -0.000 0.000 0.292 29 V C -0.038 176.201 176.094 0.242 0.000 1.045 29 V CA -0.623 61.791 62.300 0.189 0.000 0.945 29 V CB 1.475 33.463 31.823 0.275 0.000 0.993 29 V HN 0.899 nan 8.190 nan 0.000 0.464 30 S N 3.670 119.463 115.700 0.155 0.000 2.542 30 S HA 0.470 4.940 4.470 -0.000 0.000 0.293 30 S C 0.298 174.773 174.600 -0.207 0.000 1.089 30 S CA -0.630 57.554 58.200 -0.027 0.000 0.961 30 S CB 1.785 64.955 63.200 -0.050 0.000 1.062 30 S HN 0.606 nan 8.310 nan 0.000 0.483 31 L N 3.721 124.408 121.223 -0.892 0.000 2.191 31 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 31 L C 2.422 179.192 176.870 -0.168 0.000 1.103 31 L CA 2.530 56.897 54.840 -0.788 0.000 0.769 31 L CB -0.783 40.618 42.059 -1.098 0.000 0.908 31 L HN 0.961 nan 8.230 nan 0.000 0.438 32 S N -2.543 113.066 115.700 -0.150 0.000 2.453 32 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 32 S C 1.950 176.538 174.600 -0.020 0.000 1.005 32 S CA 0.950 59.114 58.200 -0.061 0.000 0.949 32 S CB -0.602 62.558 63.200 -0.067 0.000 0.774 32 S HN 0.492 nan 8.310 nan 0.000 0.510 33 S N 1.162 116.845 115.700 -0.027 0.000 2.383 33 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 33 S C 1.111 175.625 174.600 -0.143 0.000 1.030 33 S CA 1.320 59.452 58.200 -0.113 0.000 1.002 33 S CB -0.604 62.469 63.200 -0.212 0.000 0.829 33 S HN 0.748 nan 8.310 nan 0.000 0.467 34 Y N 1.325 121.611 120.300 -0.023 0.000 2.529 34 Y HA 0.225 4.775 4.550 -0.000 0.000 0.290 34 Y C 0.934 176.827 175.900 -0.013 0.000 1.177 34 Y CA -0.168 57.934 58.100 0.003 0.000 1.305 34 Y CB -0.323 38.155 38.460 0.031 0.000 1.047 34 Y HN 0.051 nan 8.280 nan 0.000 0.522 35 K N 0.948 121.401 120.400 0.088 0.000 2.367 35 K HA 0.150 4.470 4.320 -0.000 0.000 0.275 35 K C 0.926 177.542 176.600 0.028 0.000 1.125 35 K CA 1.161 57.470 56.287 0.036 0.000 1.133 35 K CB -0.569 31.934 32.500 0.005 0.000 0.875 35 K HN 0.544 nan 8.250 nan 0.000 0.467 36 G N 3.511 112.327 108.800 0.025 0.000 2.901 36 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.194 36 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.194 36 G C -0.509 174.418 174.900 0.045 0.000 1.020 36 G CA -0.513 44.601 45.100 0.024 0.000 0.787 36 G HN 0.525 nan 8.290 nan 0.000 0.477 37 K N -0.289 120.163 120.400 0.087 0.000 2.306 37 K HA 0.682 5.002 4.320 -0.000 0.000 0.236 37 K C -1.094 175.573 176.600 0.112 0.000 1.013 37 K CA -0.999 55.377 56.287 0.149 0.000 0.857 37 K CB 1.662 34.294 32.500 0.220 0.000 1.214 37 K HN 0.035 nan 8.250 nan 0.000 0.449 38 Y N 0.386 120.750 120.300 0.107 0.000 2.304 38 Y HA 0.247 4.797 4.550 -0.000 0.000 0.327 38 Y C 0.131 176.064 175.900 0.055 0.000 1.209 38 Y CA -0.300 57.852 58.100 0.087 0.000 1.299 38 Y CB 1.113 39.630 38.460 0.096 0.000 1.249 38 Y HN 0.094 nan 8.280 nan 0.000 0.519 39 V N 3.259 123.259 119.914 0.144 0.000 2.735 39 V HA 0.467 4.587 4.120 -0.000 0.000 0.310 39 V C -0.947 175.149 176.094 0.003 0.000 1.061 39 V CA -1.041 61.249 62.300 -0.016 0.000 0.913 39 V CB 1.997 33.716 31.823 -0.174 0.000 1.005 39 V HN 0.409 nan 8.190 nan 0.000 0.428 40 V N 5.114 124.972 119.914 -0.093 0.000 2.326 40 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 40 V C -0.571 175.485 176.094 -0.062 0.000 1.015 40 V CA -0.406 61.852 62.300 -0.068 0.000 0.823 40 V CB 1.442 33.131 31.823 -0.224 0.000 1.009 40 V HN 0.661 nan 8.190 nan 0.000 0.436 41 L N 7.805 129.020 121.223 -0.013 0.000 2.282 41 L HA 0.817 5.157 4.340 -0.000 0.000 0.288 41 L C -0.803 176.072 176.870 0.009 0.000 1.033 41 L CA -0.043 54.700 54.840 -0.162 0.000 0.807 41 L CB 1.066 42.935 42.059 -0.317 0.000 1.209 41 L HN 0.557 nan 8.230 nan 0.000 0.423 42 F N 3.233 122.921 119.950 -0.437 0.000 2.578 42 F HA 0.787 5.314 4.527 -0.000 0.000 0.311 42 F C -1.697 173.904 175.800 -0.331 0.000 1.094 42 F CA -1.501 56.339 58.000 -0.267 0.000 0.923 42 F CB 0.825 39.526 39.000 -0.499 0.000 1.230 42 F HN 0.244 nan 8.300 nan 0.000 0.450 43 F N 2.216 122.100 119.950 -0.111 0.000 2.523 43 F HA 0.744 5.271 4.527 -0.000 0.000 0.329 43 F C -0.623 175.175 175.800 -0.003 0.000 1.061 43 F CA -1.300 56.578 58.000 -0.203 0.000 0.967 43 F CB 1.786 40.724 39.000 -0.103 0.000 1.218 43 F HN 0.627 nan 8.300 nan 0.000 0.480 44 Y N -0.960 119.373 120.300 0.056 0.000 2.544 44 Y HA 0.762 5.312 4.550 -0.000 0.000 0.342 44 Y C -3.257 172.656 175.900 0.022 0.000 1.062 44 Y CA -3.434 54.698 58.100 0.053 0.000 1.023 44 Y CB 0.469 38.950 38.460 0.033 0.000 1.308 44 Y HN 0.284 nan 8.280 nan 0.000 0.457 48 F N 2.498 121.943 119.950 -0.842 0.000 2.833 48 F HA 0.358 4.885 4.527 -0.000 0.000 0.327 48 F C 0.609 176.243 175.800 -0.276 0.000 1.184 48 F CA 0.031 57.656 58.000 -0.626 0.000 1.328 48 F CB -0.431 38.373 39.000 -0.327 0.000 1.440 48 F HN -0.329 nan 8.300 nan 0.000 0.569 49 T N 0.294 114.740 114.554 -0.181 0.000 2.898 49 T HA 0.022 4.372 4.350 -0.000 0.000 0.301 49 T C 1.023 175.843 174.700 0.199 0.000 1.049 49 T CA -0.231 61.826 62.100 -0.071 0.000 1.095 49 T CB 0.756 69.612 68.868 -0.019 0.000 0.976 49 T HN 0.109 nan 8.240 nan 0.000 0.539 50 F N 0.969 120.972 119.950 0.087 0.000 2.748 50 F HA 0.190 4.717 4.527 -0.000 0.000 0.299 50 F C 1.118 176.980 175.800 0.102 0.000 1.154 50 F CA -0.356 57.704 58.000 0.100 0.000 1.446 50 F CB -0.561 38.482 39.000 0.072 0.000 1.112 50 F HN 0.275 nan 8.300 nan 0.000 0.584 51 V N -3.481 116.599 119.914 0.277 0.000 4.275 51 V HA 0.193 4.313 4.120 -0.000 0.000 0.316 51 V C -0.257 175.935 176.094 0.164 0.000 1.010 51 V CA -0.912 61.505 62.300 0.196 0.000 1.561 51 V CB -0.252 31.666 31.823 0.158 0.000 0.642 51 V HN 0.056 nan 8.190 nan 0.000 0.477 52 C N 2.224 121.639 119.300 0.192 0.000 4.111 52 C HA 0.330 4.790 4.460 -0.000 0.000 0.443 52 C C 0.204 175.299 174.990 0.176 0.000 1.586 52 C CA 1.005 60.129 59.018 0.176 0.000 2.085 52 C CB 0.966 28.803 27.740 0.161 0.000 3.126 52 C HN 0.637 nan 8.230 nan 0.000 0.684 53 P HA -0.080 nan 4.420 nan 0.000 0.213 53 P C 1.384 178.686 177.300 0.004 0.000 1.170 53 P CA 2.371 65.484 63.100 0.021 0.000 0.893 53 P CB -0.431 31.242 31.700 -0.044 0.000 0.784 54 T N 0.883 115.457 114.554 0.032 0.000 2.502 54 T HA -0.305 4.045 4.350 -0.000 0.000 0.238 54 T C 1.784 176.507 174.700 0.039 0.000 1.324 54 T CA 2.513 64.629 62.100 0.027 0.000 1.111 54 T CB -1.321 67.576 68.868 0.048 0.000 0.835 54 T HN 0.391 nan 8.240 nan 0.000 0.449 55 E N 0.573 120.826 120.200 0.089 0.000 2.031 55 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 55 E C 2.337 179.087 176.600 0.250 0.000 0.994 55 E CA 1.393 57.888 56.400 0.157 0.000 0.800 55 E CB -0.302 29.523 29.700 0.209 0.000 0.752 55 E HN 0.617 nan 8.360 nan 0.000 0.447 56 I N 0.982 121.674 120.570 0.203 0.000 2.151 56 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 56 I C 2.515 178.729 176.117 0.162 0.000 1.080 56 I CA 1.178 62.609 61.300 0.218 0.000 1.339 56 I CB -0.403 37.551 38.000 -0.077 0.000 1.039 56 I HN 0.234 nan 8.210 nan 0.000 0.409 57 I N -0.030 120.555 120.570 0.026 0.000 2.099 57 I HA -0.308 3.862 4.170 -0.000 0.000 0.239 57 I C 2.755 178.885 176.117 0.021 0.000 1.066 57 I CA 1.245 62.536 61.300 -0.014 0.000 1.324 57 I CB -0.572 37.388 38.000 -0.068 0.000 1.037 57 I HN 0.322 nan 8.210 nan 0.000 0.401 58 Q N 0.433 120.229 119.800 -0.007 0.000 2.182 58 Q HA -0.260 4.080 4.340 -0.000 0.000 0.213 58 Q C 2.179 178.103 176.000 -0.128 0.000 1.000 58 Q CA 2.179 57.924 55.803 -0.097 0.000 0.889 58 Q CB -0.540 28.092 28.738 -0.176 0.000 0.932 58 Q HN 0.463 nan 8.270 nan 0.000 0.415 59 F N -0.237 119.645 119.950 -0.112 0.000 2.075 59 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 59 F C 2.892 178.683 175.800 -0.014 0.000 1.113 59 F CA 1.402 59.327 58.000 -0.125 0.000 1.218 59 F CB -0.825 37.903 39.000 -0.454 0.000 0.984 59 F HN 0.027 nan 8.300 nan 0.000 0.472 60 S N -0.151 115.659 115.700 0.185 0.000 2.374 60 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 60 S C 1.815 176.461 174.600 0.077 0.000 1.037 60 S CA 1.961 60.230 58.200 0.116 0.000 1.024 60 S CB -0.464 62.769 63.200 0.055 0.000 0.861 60 S HN 0.297 nan 8.310 nan 0.000 0.456 61 D N 1.113 121.535 120.400 0.037 0.000 2.075 61 D HA -0.054 4.586 4.640 -0.000 0.000 0.196 61 D C 1.320 177.632 176.300 0.020 0.000 0.985 61 D CA 1.362 55.368 54.000 0.009 0.000 0.834 61 D CB -0.924 39.860 40.800 -0.026 0.000 0.987 61 D HN 0.468 nan 8.370 nan 0.000 0.452 62 D N 0.450 120.852 120.400 0.004 0.000 2.403 62 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 62 D C 1.661 178.054 176.300 0.155 0.000 0.995 62 D CA 0.530 54.525 54.000 -0.010 0.000 0.928 62 D CB -0.023 40.702 40.800 -0.127 0.000 0.887 62 D HN 0.140 nan 8.370 nan 0.000 0.529 63 A N 0.661 123.599 122.820 0.196 0.000 1.892 63 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 63 A C 2.096 179.799 177.584 0.198 0.000 1.188 63 A CA 1.477 53.660 52.037 0.244 0.000 0.631 63 A CB -0.296 18.799 19.000 0.158 0.000 0.822 63 A HN 0.037 nan 8.150 nan 0.000 0.447 64 K N -0.376 120.089 120.400 0.108 0.000 1.991 64 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 64 K C 2.244 178.879 176.600 0.057 0.000 1.049 64 K CA 1.874 58.204 56.287 0.071 0.000 0.932 64 K CB -0.364 32.156 32.500 0.032 0.000 0.717 64 K HN 0.459 nan 8.250 nan 0.000 0.441 65 R N -1.010 119.491 120.500 0.002 0.000 2.117 65 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 65 R C 2.020 178.271 176.300 -0.083 0.000 1.143 65 R CA 1.700 57.752 56.100 -0.082 0.000 0.968 65 R CB -0.361 29.829 30.300 -0.184 0.000 0.863 65 R HN 0.141 nan 8.270 nan 0.000 0.444 66 F N 0.335 120.285 119.950 -0.000 0.000 2.084 66 F HA -0.017 4.509 4.527 -0.000 0.000 0.296 66 F C 2.534 178.356 175.800 0.037 0.000 1.111 66 F CA 1.406 59.416 58.000 0.017 0.000 1.224 66 F CB -0.875 38.150 39.000 0.041 0.000 0.991 66 F HN 0.138 nan 8.300 nan 0.000 0.471 67 A N -0.435 122.542 122.820 0.261 0.000 1.958 67 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 67 A C 2.126 179.784 177.584 0.123 0.000 1.178 67 A CA 2.098 54.240 52.037 0.175 0.000 0.642 67 A CB -1.017 18.064 19.000 0.135 0.000 0.816 67 A HN 0.482 nan 8.150 nan 0.000 0.453 68 E N -1.425 118.827 120.200 0.087 0.000 2.160 68 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 68 E C 0.623 177.252 176.600 0.048 0.000 0.991 68 E CA 0.983 57.412 56.400 0.047 0.000 0.810 68 E CB -0.049 29.657 29.700 0.010 0.000 0.742 68 E HN 0.538 nan 8.360 nan 0.000 0.466 69 I N 0.838 121.446 120.570 0.064 0.000 3.731 69 I HA 0.083 4.253 4.170 -0.000 0.000 0.341 69 I C 0.142 176.314 176.117 0.091 0.000 1.532 69 I CA 0.277 61.607 61.300 0.050 0.000 1.163 69 I CB -0.854 37.149 38.000 0.005 0.000 1.339 69 I HN 0.120 nan 8.210 nan 0.000 0.449 70 N N 0.952 119.727 118.700 0.126 0.000 2.708 70 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 70 N C -0.428 175.230 175.510 0.246 0.000 1.123 70 N CA 0.891 54.047 53.050 0.176 0.000 0.739 70 N CB -0.527 38.077 38.487 0.194 0.000 1.113 70 N HN 0.606 nan 8.380 nan 0.000 0.561 71 T N -2.052 112.646 114.554 0.241 0.000 2.841 71 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 71 T C -0.527 174.290 174.700 0.195 0.000 1.000 71 T CA -0.803 61.450 62.100 0.256 0.000 0.977 71 T CB 2.557 71.586 68.868 0.268 0.000 0.979 71 T HN 0.243 nan 8.240 nan 0.000 0.446 72 E N 1.416 121.711 120.200 0.158 0.000 2.202 72 E HA 0.603 4.953 4.350 -0.000 0.000 0.272 72 E C -0.590 175.993 176.600 -0.027 0.000 0.951 72 E CA -0.873 55.615 56.400 0.146 0.000 0.813 72 E CB 1.777 31.692 29.700 0.359 0.000 1.151 72 E HN 0.781 nan 8.360 nan 0.000 0.398 73 V N 3.474 123.366 119.914 -0.037 0.000 2.960 73 V HA 0.787 4.907 4.120 -0.000 0.000 0.315 73 V C -0.885 175.211 176.094 0.002 0.000 1.087 73 V CA -0.660 61.576 62.300 -0.106 0.000 0.982 73 V CB 1.610 33.317 31.823 -0.194 0.000 1.039 73 V HN 0.796 nan 8.190 nan 0.000 0.437 74 I N 3.332 123.893 120.570 -0.014 0.000 2.743 74 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 74 I C -0.151 175.810 176.117 -0.260 0.000 1.343 74 I CA 0.014 61.273 61.300 -0.069 0.000 1.038 74 I CB 2.257 40.169 38.000 -0.146 0.000 1.311 74 I HN 1.142 nan 8.210 nan 0.000 0.426 75 S N 6.366 121.824 115.700 -0.402 0.000 2.713 75 S HA 0.778 5.248 4.470 -0.000 0.000 0.277 75 S C -0.598 173.541 174.600 -0.768 0.000 1.168 75 S CA -0.300 57.289 58.200 -1.017 0.000 0.994 75 S CB 1.740 64.516 63.200 -0.707 0.000 1.054 75 S HN 0.951 nan 8.310 nan 0.000 0.555 76 C N 1.033 119.832 119.300 -0.835 0.000 3.279 76 C HA 0.743 5.203 4.460 -0.000 0.000 0.386 76 C C -0.826 173.683 174.990 -0.801 0.000 1.081 76 C CA 0.419 58.993 59.018 -0.740 0.000 1.192 76 C CB 0.492 27.598 27.740 -1.056 0.000 1.552 76 C HN 1.654 nan 8.230 nan 0.000 0.559 77 S N 2.557 117.922 115.700 -0.559 0.000 2.611 77 S HA 0.483 4.953 4.470 -0.000 0.000 0.268 77 S C -0.281 174.172 174.600 -0.245 0.000 1.156 77 S CA -0.358 57.501 58.200 -0.568 0.000 0.817 77 S CB 0.707 63.238 63.200 -1.115 0.000 1.122 77 S HN 1.118 nan 8.310 nan 0.000 0.466 78 C N 1.994 121.186 119.300 -0.181 0.000 2.377 78 C HA 0.395 4.855 4.460 -0.000 0.000 0.341 78 C C 0.222 175.144 174.990 -0.113 0.000 1.304 78 C CA -0.503 58.445 59.018 -0.117 0.000 1.690 78 C CB -2.494 25.196 27.740 -0.084 0.000 1.808 78 C HN 0.600 nan 8.230 nan 0.000 0.592 79 D N 0.984 121.311 120.400 -0.122 0.000 2.268 79 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 79 D C 0.027 176.164 176.300 -0.272 0.000 1.008 79 D CA 0.257 54.189 54.000 -0.114 0.000 0.939 79 D CB 1.670 42.479 40.800 0.015 0.000 1.170 79 D HN 0.328 nan 8.370 nan 0.000 0.468 80 S N -0.090 115.501 115.700 -0.181 0.000 2.564 80 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 80 S C 1.330 175.775 174.600 -0.258 0.000 1.333 80 S CA -0.566 57.521 58.200 -0.189 0.000 1.048 80 S CB 0.992 64.144 63.200 -0.081 0.000 0.900 80 S HN 0.484 nan 8.310 nan 0.000 0.505 81 E N 1.368 121.412 120.200 -0.260 0.000 2.169 81 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 81 E C 0.923 177.568 176.600 0.074 0.000 1.016 81 E CA 1.717 57.945 56.400 -0.287 0.000 0.817 81 E CB -0.729 28.572 29.700 -0.666 0.000 0.736 81 E HN 0.838 nan 8.360 nan 0.000 0.462 82 Y N 1.354 121.636 120.300 -0.029 0.000 2.242 82 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 82 Y C 2.926 178.977 175.900 0.252 0.000 1.137 82 Y CA 0.963 59.202 58.100 0.231 0.000 1.181 82 Y CB -0.613 37.938 38.460 0.152 0.000 0.989 82 Y HN 0.079 nan 8.280 nan 0.000 0.527 83 S N -1.077 114.834 115.700 0.350 0.000 2.383 83 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 83 S C 1.867 176.778 174.600 0.519 0.000 1.026 83 S CA 1.191 59.651 58.200 0.433 0.000 0.981 83 S CB -0.275 63.124 63.200 0.331 0.000 0.818 83 S HN 0.459 nan 8.310 nan 0.000 0.472 84 H N 1.049 120.285 119.070 0.277 0.000 2.293 84 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 84 H C 2.046 177.557 175.328 0.304 0.000 1.082 84 H CA 1.539 57.748 56.048 0.267 0.000 1.308 84 H CB -1.101 28.794 29.762 0.222 0.000 1.375 84 H HN 0.321 nan 8.280 nan 0.000 0.495 85 L N 0.866 122.355 121.223 0.443 0.000 1.951 85 L HA -0.293 4.047 4.340 -0.000 0.000 0.222 85 L C 2.537 179.589 176.870 0.303 0.000 1.078 85 L CA 2.239 57.259 54.840 0.299 0.000 0.778 85 L CB -0.984 41.210 42.059 0.225 0.000 0.893 85 L HN 0.230 nan 8.230 nan 0.000 0.436 86 Q N -0.766 119.255 119.800 0.369 0.000 1.914 86 Q HA -0.353 3.987 4.340 -0.000 0.000 0.222 86 Q C 1.942 178.247 176.000 0.509 0.000 1.031 86 Q CA 2.954 59.003 55.803 0.410 0.000 0.886 86 Q CB -1.431 27.601 28.738 0.491 0.000 0.982 86 Q HN 0.598 nan 8.270 nan 0.000 0.417 87 W N 0.552 122.100 121.300 0.412 0.000 2.256 87 W HA -0.272 4.388 4.660 -0.000 0.000 0.311 87 W C 2.414 178.974 176.519 0.069 0.000 1.258 87 W CA 2.563 59.997 57.345 0.149 0.000 1.269 87 W CB -1.188 28.044 29.460 -0.380 0.000 1.134 87 W HN 0.357 nan 8.180 nan 0.000 0.518 88 T N -1.210 113.454 114.554 0.182 0.000 2.995 88 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 88 T C 2.174 176.888 174.700 0.023 0.000 1.091 88 T CA 1.966 64.071 62.100 0.009 0.000 1.128 88 T CB -0.437 68.455 68.868 0.040 0.000 0.891 88 T HN 0.285 nan 8.240 nan 0.000 0.492 89 S N 0.108 115.867 115.700 0.098 0.000 2.395 89 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 89 S C 0.881 175.522 174.600 0.069 0.000 1.027 89 S CA 0.053 58.300 58.200 0.077 0.000 0.965 89 S CB -0.434 62.828 63.200 0.102 0.000 0.812 89 S HN 0.206 nan 8.310 nan 0.000 0.482 90 V N 3.354 123.334 119.914 0.110 0.000 2.655 90 V HA 0.141 4.261 4.120 -0.000 0.000 0.300 90 V C -0.226 175.880 176.094 0.020 0.000 1.044 90 V CA -0.238 62.121 62.300 0.098 0.000 1.095 90 V CB 0.265 32.204 31.823 0.193 0.000 0.952 90 V HN 0.431 nan 8.190 nan 0.000 0.485 91 D N 3.489 123.900 120.400 0.018 0.000 2.417 91 D HA 0.116 4.756 4.640 -0.000 0.000 0.250 91 D C 1.213 177.496 176.300 -0.029 0.000 1.166 91 D CA -0.027 53.966 54.000 -0.012 0.000 0.881 91 D CB 0.448 41.248 40.800 -0.001 0.000 1.164 91 D HN 0.431 nan 8.370 nan 0.000 0.467 92 R N 2.500 122.961 120.500 -0.065 0.000 2.174 92 R HA -0.298 4.042 4.340 -0.000 0.000 0.253 92 R C 1.501 177.775 176.300 -0.042 0.000 1.165 92 R CA 1.512 57.562 56.100 -0.084 0.000 0.984 92 R CB 0.110 30.356 30.300 -0.090 0.000 0.873 92 R HN 0.171 nan 8.270 nan 0.000 0.456 93 K N 0.579 120.964 120.400 -0.025 0.000 2.097 93 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 93 K C 0.918 177.520 176.600 0.003 0.000 1.049 93 K CA 1.226 57.506 56.287 -0.011 0.000 0.933 93 K CB 0.158 32.653 32.500 -0.008 0.000 0.717 93 K HN -0.160 nan 8.250 nan 0.000 0.442 94 K N -0.002 120.406 120.400 0.014 0.000 3.127 94 K HA 0.172 4.491 4.320 -0.000 0.000 0.236 94 K C -0.054 176.583 176.600 0.061 0.000 1.271 94 K CA 0.217 56.523 56.287 0.033 0.000 1.224 94 K CB -0.282 32.241 32.500 0.039 0.000 1.482 94 K HN 0.364 nan 8.250 nan 0.000 0.435 95 G N 0.403 109.236 108.800 0.055 0.000 2.166 95 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 95 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 95 G C 0.531 175.517 174.900 0.143 0.000 0.986 95 G CA 0.511 45.674 45.100 0.104 0.000 0.683 95 G HN 0.638 nan 8.290 nan 0.000 0.527 96 G N -1.574 107.256 108.800 0.048 0.000 2.509 96 G HA2 0.602 4.562 3.960 -0.000 0.000 0.269 96 G HA3 0.602 4.562 3.960 -0.000 0.000 0.269 96 G C 0.856 175.545 174.900 -0.351 0.000 1.416 96 G CA 0.237 45.311 45.100 -0.045 0.000 1.052 96 G HN 0.775 nan 8.290 nan 0.000 0.542 97 L N -1.054 119.825 121.223 -0.573 0.000 2.624 97 L HA 0.480 4.820 4.340 -0.000 0.000 0.222 97 L C 1.340 177.990 176.870 -0.366 0.000 1.046 97 L CA 1.712 56.123 54.840 -0.716 0.000 0.872 97 L CB -0.458 40.844 42.059 -1.261 0.000 1.190 97 L HN 1.301 nan 8.230 nan 0.000 0.487 98 G N 0.458 109.110 108.800 -0.245 0.000 2.825 98 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.684 98 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.684 98 G C -2.214 172.612 174.900 -0.123 0.000 1.528 98 G CA -0.467 44.551 45.100 -0.136 0.000 0.963 98 G HN 0.274 nan 8.290 nan 0.000 0.577 102 I N 1.464 122.083 120.570 0.081 0.000 2.493 102 I HA 0.498 4.668 4.170 -0.000 0.000 0.298 102 I C -2.356 173.812 176.117 0.085 0.000 0.998 102 I CA -2.251 59.110 61.300 0.102 0.000 1.137 102 I CB 0.697 38.779 38.000 0.137 0.000 1.310 102 I HN -0.035 nan 8.210 nan 0.000 0.445 106 A N 1.483 124.251 122.820 -0.087 0.000 2.522 106 A HA 0.597 4.917 4.320 -0.000 0.000 0.285 106 A C -1.212 176.286 177.584 -0.144 0.000 1.198 106 A CA -0.520 51.409 52.037 -0.181 0.000 0.742 106 A CB 0.467 19.253 19.000 -0.355 0.000 1.176 106 A HN 0.571 nan 8.150 nan 0.000 0.444 107 D N 2.242 122.569 120.400 -0.121 0.000 2.493 107 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 107 D C 0.396 176.651 176.300 -0.076 0.000 1.117 107 D CA -0.473 53.481 54.000 -0.077 0.000 0.930 107 D CB 0.981 41.758 40.800 -0.039 0.000 1.010 107 D HN 0.421 nan 8.370 nan 0.000 0.514 108 K N 0.342 120.689 120.400 -0.087 0.000 2.280 108 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 108 K C 1.791 178.357 176.600 -0.057 0.000 1.047 108 K CA 1.057 57.294 56.287 -0.082 0.000 0.942 108 K CB 0.070 32.514 32.500 -0.093 0.000 0.739 108 K HN 0.341 nan 8.250 nan 0.000 0.457 109 T N -0.090 114.438 114.554 -0.044 0.000 3.023 109 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 109 T C 0.544 175.233 174.700 -0.018 0.000 1.093 109 T CA 0.873 62.957 62.100 -0.027 0.000 1.129 109 T CB -0.068 68.791 68.868 -0.015 0.000 0.899 109 T HN 0.225 nan 8.240 nan 0.000 0.491 110 K N -1.072 119.318 120.400 -0.016 0.000 3.547 110 K HA -0.244 4.076 4.320 -0.000 0.000 0.309 110 K C 1.460 178.070 176.600 0.017 0.000 1.324 110 K CA 0.609 56.893 56.287 -0.004 0.000 0.988 110 K CB -1.964 30.528 32.500 -0.013 0.000 1.261 110 K HN 0.436 nan 8.250 nan 0.000 0.444 111 A N 1.184 124.017 122.820 0.021 0.000 1.948 111 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 111 A C 1.995 179.624 177.584 0.076 0.000 1.177 111 A CA 1.942 54.001 52.037 0.037 0.000 0.636 111 A CB -0.373 18.650 19.000 0.037 0.000 0.815 111 A HN 0.367 nan 8.150 nan 0.000 0.449 112 I N -0.592 120.042 120.570 0.108 0.000 2.193 112 I HA -0.227 3.942 4.170 -0.000 0.000 0.240 112 I C 3.030 179.288 176.117 0.235 0.000 1.084 112 I CA 0.971 62.394 61.300 0.205 0.000 1.365 112 I CB -0.601 37.495 38.000 0.160 0.000 1.064 112 I HN 0.348 nan 8.210 nan 0.000 0.410 113 A N 1.137 124.053 122.820 0.161 0.000 1.927 113 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 113 A C 2.423 179.982 177.584 -0.041 0.000 1.185 113 A CA 1.812 53.843 52.037 -0.012 0.000 0.639 113 A CB -0.695 18.294 19.000 -0.018 0.000 0.820 113 A HN 0.345 nan 8.150 nan 0.000 0.451 114 R N -0.896 119.607 120.500 0.005 0.000 2.066 114 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 114 R C 2.538 178.822 176.300 -0.026 0.000 1.131 114 R CA 1.206 57.299 56.100 -0.013 0.000 0.955 114 R CB -0.618 29.678 30.300 -0.007 0.000 0.851 114 R HN 0.526 nan 8.270 nan 0.000 0.432 115 A N 0.401 123.225 122.820 0.005 0.000 1.986 115 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 115 A C 1.316 178.737 177.584 -0.272 0.000 1.171 115 A CA 1.367 53.356 52.037 -0.079 0.000 0.640 115 A CB -0.478 18.524 19.000 0.003 0.000 0.811 115 A HN 0.368 nan 8.150 nan 0.000 0.451 116 Y N -0.802 119.375 120.300 -0.204 0.000 2.468 116 Y HA 0.372 4.922 4.550 -0.000 0.000 0.268 116 Y C 1.650 177.422 175.900 -0.213 0.000 1.177 116 Y CA -0.158 57.719 58.100 -0.371 0.000 1.265 116 Y CB -0.148 37.868 38.460 -0.741 0.000 1.103 116 Y HN 0.408 nan 8.280 nan 0.000 0.522 117 G N 0.602 109.362 108.800 -0.067 0.000 2.338 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.296 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.296 117 G C 0.455 175.340 174.900 -0.024 0.000 1.040 117 G CA 0.758 45.838 45.100 -0.034 0.000 1.004 117 G HN 0.301 nan 8.290 nan 0.000 0.509 118 V N -0.254 119.605 119.914 -0.093 0.000 3.556 118 V HA 0.339 4.459 4.120 -0.000 0.000 0.287 118 V C 1.435 177.531 176.094 0.004 0.000 1.422 118 V CA 0.041 62.276 62.300 -0.109 0.000 1.038 118 V CB 0.429 31.980 31.823 -0.454 0.000 0.850 118 V HN 0.531 nan 8.190 nan 0.000 0.437 119 L N 1.691 122.906 121.223 -0.013 0.000 2.349 119 L HA 0.350 4.689 4.340 -0.000 0.000 0.275 119 L C -0.179 176.763 176.870 0.120 0.000 1.115 119 L CA 0.078 54.942 54.840 0.039 0.000 0.820 119 L CB 1.243 43.301 42.059 -0.002 0.000 1.135 119 L HN 0.222 nan 8.230 nan 0.000 0.445 120 D N 3.530 124.019 120.400 0.149 0.000 2.500 120 D HA 0.046 4.686 4.640 -0.000 0.000 0.219 120 D C 1.041 177.379 176.300 0.063 0.000 1.137 120 D CA -0.244 53.865 54.000 0.181 0.000 0.946 120 D CB 0.736 41.620 40.800 0.141 0.000 1.022 120 D HN 0.409 nan 8.370 nan 0.000 0.518 121 E N 1.940 122.169 120.200 0.048 0.000 2.169 121 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 121 E C 0.939 177.546 176.600 0.011 0.000 1.016 121 E CA 1.086 57.497 56.400 0.019 0.000 0.817 121 E CB 0.147 29.855 29.700 0.014 0.000 0.736 121 E HN 0.620 nan 8.360 nan 0.000 0.462 122 D N -0.230 120.183 120.400 0.021 0.000 2.117 122 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 122 D C 2.138 178.434 176.300 -0.007 0.000 0.987 122 D CA 1.845 55.850 54.000 0.009 0.000 0.829 122 D CB -0.100 40.711 40.800 0.019 0.000 0.961 122 D HN 0.257 nan 8.370 nan 0.000 0.460 123 S N -1.657 114.034 115.700 -0.016 0.000 2.441 123 S HA 0.256 4.726 4.470 -0.000 0.000 0.224 123 S C 1.768 176.342 174.600 -0.042 0.000 1.043 123 S CA 1.000 59.177 58.200 -0.038 0.000 0.948 123 S CB 0.921 64.080 63.200 -0.067 0.000 0.810 123 S HN 0.290 nan 8.310 nan 0.000 0.504 124 G N 0.652 109.431 108.800 -0.036 0.000 2.163 124 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.213 124 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.213 124 G C 0.101 174.971 174.900 -0.050 0.000 0.991 124 G CA 0.191 45.269 45.100 -0.037 0.000 0.653 124 G HN 1.605 nan 8.290 nan 0.000 0.518 125 V N -2.505 117.369 119.914 -0.068 0.000 3.158 125 V HA 1.017 5.137 4.120 -0.000 0.000 0.315 125 V C 0.404 176.448 176.094 -0.084 0.000 1.148 125 V CA -0.411 61.837 62.300 -0.086 0.000 1.042 125 V CB 1.697 33.453 31.823 -0.111 0.000 1.101 125 V HN 1.755 nan 8.190 nan 0.000 0.448 126 A N 0.505 123.281 122.820 -0.074 0.000 2.282 126 A HA 0.830 5.150 4.320 -0.000 0.000 0.319 126 A C -0.895 176.672 177.584 -0.030 0.000 1.121 126 A CA -0.566 51.455 52.037 -0.028 0.000 0.836 126 A CB 0.554 19.553 19.000 -0.003 0.000 1.146 126 A HN 0.866 nan 8.150 nan 0.000 0.494 127 Y N 0.147 120.429 120.300 -0.030 0.000 2.334 127 Y HA 0.319 4.869 4.550 -0.000 0.000 0.325 127 Y C 1.192 177.136 175.900 0.073 0.000 1.308 127 Y CA -0.218 57.893 58.100 0.019 0.000 1.389 127 Y CB 0.702 39.164 38.460 0.002 0.000 1.328 127 Y HN 0.493 nan 8.280 nan 0.000 0.532 128 R N 1.850 122.517 120.500 0.278 0.000 2.824 128 R HA 0.115 4.455 4.340 -0.000 0.000 0.240 128 R C -0.104 176.334 176.300 0.230 0.000 1.548 128 R CA -0.115 56.141 56.100 0.260 0.000 1.119 128 R CB -1.102 29.333 30.300 0.226 0.000 1.189 128 R HN 0.777 nan 8.270 nan 0.000 0.596 129 G N 0.189 109.155 108.800 0.276 0.000 2.412 129 G HA2 0.500 4.460 3.960 -0.000 0.000 0.318 129 G HA3 0.500 4.460 3.960 -0.000 0.000 0.318 129 G C -0.818 174.242 174.900 0.266 0.000 1.146 129 G CA -0.327 44.889 45.100 0.194 0.000 0.882 129 G HN 0.208 nan 8.290 nan 0.000 0.501 130 V N 1.272 121.108 119.914 -0.129 0.000 2.711 130 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 130 V C -1.294 174.585 176.094 -0.357 0.000 1.097 130 V CA -0.615 61.676 62.300 -0.015 0.000 0.906 130 V CB 1.387 33.251 31.823 0.069 0.000 1.015 130 V HN 0.636 nan 8.190 nan 0.000 0.427 131 F N 4.084 124.138 119.950 0.173 0.000 2.576 131 F HA 0.697 5.224 4.527 -0.000 0.000 0.313 131 F C -0.112 175.772 175.800 0.140 0.000 1.078 131 F CA -0.867 57.241 58.000 0.180 0.000 0.921 131 F CB 2.010 41.166 39.000 0.260 0.000 1.232 131 F HN 0.206 nan 8.300 nan 0.000 0.459 132 I N 4.094 124.854 120.570 0.316 0.000 2.382 132 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 132 I C -1.076 175.195 176.117 0.257 0.000 1.002 132 I CA -0.595 60.855 61.300 0.250 0.000 1.135 132 I CB 1.323 39.459 38.000 0.226 0.000 1.288 132 I HN 0.323 nan 8.210 nan 0.000 0.448 133 I N 5.654 126.351 120.570 0.212 0.000 2.392 133 I HA 0.225 4.395 4.170 -0.000 0.000 0.295 133 I C 0.131 176.280 176.117 0.054 0.000 0.985 133 I CA -0.389 60.999 61.300 0.147 0.000 1.221 133 I CB 1.085 39.157 38.000 0.120 0.000 1.366 133 I HN 0.516 nan 8.210 nan 0.000 0.467 134 D N 6.141 126.504 120.400 -0.061 0.000 2.383 134 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 134 D C -2.204 173.853 176.300 -0.405 0.000 1.170 134 D CA -2.096 51.648 54.000 -0.427 0.000 0.977 134 D CB 0.233 40.855 40.800 -0.297 0.000 1.120 134 D HN 0.180 nan 8.370 nan 0.000 0.481 135 P HA -0.105 nan 4.420 nan 0.000 0.220 135 P C 0.580 177.798 177.300 -0.137 0.000 1.144 135 P CA 0.976 63.907 63.100 -0.283 0.000 0.800 135 P CB 0.077 31.616 31.700 -0.268 0.000 0.772 136 N N -1.570 117.050 118.700 -0.132 0.000 2.398 136 N HA 0.044 4.784 4.740 -0.000 0.000 0.188 136 N C 1.154 176.639 175.510 -0.040 0.000 1.122 136 N CA 1.053 54.065 53.050 -0.064 0.000 0.866 136 N CB 0.015 38.473 38.487 -0.048 0.000 0.970 136 N HN 0.096 nan 8.380 nan 0.000 0.462 137 G N 1.143 109.915 108.800 -0.046 0.000 2.137 137 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 137 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 137 G C -0.145 174.761 174.900 0.010 0.000 1.002 137 G CA -0.056 45.035 45.100 -0.015 0.000 0.702 137 G HN 0.279 nan 8.290 nan 0.000 0.515 138 K N -0.407 119.998 120.400 0.008 0.000 2.164 138 K HA 0.638 4.958 4.320 -0.000 0.000 0.258 138 K C -0.017 176.628 176.600 0.074 0.000 0.951 138 K CA -1.090 55.221 56.287 0.040 0.000 0.844 138 K CB 2.179 34.694 32.500 0.025 0.000 1.099 138 K HN 0.119 nan 8.250 nan 0.000 0.435 139 L N 3.163 124.450 121.223 0.107 0.000 2.410 139 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 139 L C 0.281 177.237 176.870 0.143 0.000 1.152 139 L CA 0.804 55.743 54.840 0.165 0.000 0.855 139 L CB 0.226 42.397 42.059 0.186 0.000 1.129 139 L HN 0.629 nan 8.230 nan 0.000 0.463 140 R N 2.928 123.531 120.500 0.172 0.000 2.549 140 R HA 0.271 4.611 4.340 -0.000 0.000 0.361 140 R C -0.660 175.726 176.300 0.144 0.000 0.969 140 R CA -0.341 55.843 56.100 0.140 0.000 1.158 140 R CB 0.749 31.135 30.300 0.143 0.000 1.456 140 R HN 0.602 nan 8.270 nan 0.000 0.540 141 Q N 1.086 120.991 119.800 0.176 0.000 2.364 141 Q HA 0.404 4.744 4.340 -0.000 0.000 0.257 141 Q C -1.948 174.119 176.000 0.112 0.000 0.956 141 Q CA -0.140 55.740 55.803 0.128 0.000 0.924 141 Q CB 1.551 30.358 28.738 0.116 0.000 1.413 141 Q HN 0.158 nan 8.270 nan 0.000 0.418 142 I N 4.846 125.433 120.570 0.029 0.000 2.465 142 I HA 0.634 4.804 4.170 -0.000 0.000 0.291 142 I C -0.592 175.415 176.117 -0.184 0.000 1.014 142 I CA -0.894 60.336 61.300 -0.117 0.000 1.093 142 I CB 1.738 39.765 38.000 0.045 0.000 1.267 142 I HN 0.597 nan 8.210 nan 0.000 0.431 143 I N 7.122 127.471 120.570 -0.368 0.000 2.586 143 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 143 I C -1.020 174.960 176.117 -0.227 0.000 1.147 143 I CA -0.315 60.861 61.300 -0.206 0.000 1.047 143 I CB 2.407 40.338 38.000 -0.115 0.000 1.244 143 I HN 0.385 nan 8.210 nan 0.000 0.429 144 I N 5.129 125.633 120.570 -0.111 0.000 2.476 144 I HA 0.333 4.503 4.170 -0.000 0.000 0.281 144 I C -0.803 175.318 176.117 0.006 0.000 1.040 144 I CA -0.566 60.701 61.300 -0.054 0.000 1.094 144 I CB 1.540 39.495 38.000 -0.076 0.000 1.219 144 I HN 0.469 nan 8.210 nan 0.000 0.450 145 N N 3.865 122.609 118.700 0.074 0.000 2.508 145 N HA 0.209 4.949 4.740 -0.000 0.000 0.285 145 N C -0.218 175.400 175.510 0.181 0.000 1.144 145 N CA -0.359 52.753 53.050 0.104 0.000 0.978 145 N CB 0.924 39.481 38.487 0.117 0.000 1.180 145 N HN 0.491 nan 8.380 nan 0.000 0.484 149 I N 1.629 122.252 120.570 0.089 0.000 2.306 149 I HA 0.502 4.672 4.170 -0.000 0.000 0.288 149 I C 1.181 177.356 176.117 0.097 0.000 1.036 149 I CA -0.863 60.487 61.300 0.084 0.000 1.221 149 I CB 0.839 38.886 38.000 0.077 0.000 1.385 149 I HN 0.103 nan 8.210 nan 0.000 0.472 150 G N 6.129 114.983 108.800 0.090 0.000 2.664 150 G HA2 0.290 4.250 3.960 -0.000 0.000 0.242 150 G HA3 0.290 4.250 3.960 -0.000 0.000 0.242 150 G C 0.175 175.134 174.900 0.097 0.000 1.225 150 G CA -0.500 44.662 45.100 0.102 0.000 0.849 150 G HN 0.534 nan 8.290 nan 0.000 0.581 151 R N -0.491 120.081 120.500 0.121 0.000 2.674 151 R HA 0.307 4.647 4.340 -0.000 0.000 0.266 151 R C -0.430 175.892 176.300 0.037 0.000 1.016 151 R CA -0.813 55.351 56.100 0.108 0.000 1.062 151 R CB 0.979 31.397 30.300 0.198 0.000 1.142 151 R HN 0.561 nan 8.270 nan 0.000 0.517 152 N N 0.372 119.076 118.700 0.006 0.000 2.621 152 N HA 0.086 4.826 4.740 -0.000 0.000 0.237 152 N C 0.504 175.949 175.510 -0.109 0.000 0.997 152 N CA -0.240 52.778 53.050 -0.053 0.000 0.918 152 N CB 1.161 39.627 38.487 -0.035 0.000 1.122 152 N HN 0.377 nan 8.380 nan 0.000 0.510 153 V N 2.423 122.188 119.914 -0.249 0.000 2.380 153 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 153 V C 2.083 178.050 176.094 -0.211 0.000 1.063 153 V CA 1.578 63.644 62.300 -0.390 0.000 1.055 153 V CB -0.463 30.965 31.823 -0.657 0.000 0.657 153 V HN 0.661 nan 8.190 nan 0.000 0.455 154 E N 0.018 120.106 120.200 -0.187 0.000 2.085 154 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 154 E C 2.246 178.784 176.600 -0.103 0.000 0.994 154 E CA 1.669 57.972 56.400 -0.161 0.000 0.801 154 E CB -0.204 29.417 29.700 -0.130 0.000 0.743 154 E HN 0.702 nan 8.360 nan 0.000 0.453 155 E N 0.759 120.921 120.200 -0.064 0.000 2.058 155 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 155 E C 2.130 178.738 176.600 0.013 0.000 0.997 155 E CA 1.140 57.525 56.400 -0.025 0.000 0.801 155 E CB -0.274 29.419 29.700 -0.012 0.000 0.746 155 E HN 0.031 nan 8.360 nan 0.000 0.450 156 V N 1.093 121.038 119.914 0.052 0.000 2.324 156 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 156 V C 2.434 178.637 176.094 0.182 0.000 1.060 156 V CA 2.080 64.472 62.300 0.154 0.000 1.042 156 V CB -0.600 31.386 31.823 0.270 0.000 0.650 156 V HN 0.319 nan 8.190 nan 0.000 0.450 157 I N -0.842 119.783 120.570 0.091 0.000 2.142 157 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 157 I C 2.808 178.910 176.117 -0.025 0.000 1.078 157 I CA 1.501 62.777 61.300 -0.041 0.000 1.343 157 I CB -0.671 37.134 38.000 -0.326 0.000 1.046 157 I HN 0.212 nan 8.210 nan 0.000 0.405 158 R N 1.532 122.007 120.500 -0.041 0.000 2.133 158 R HA -0.216 4.124 4.340 -0.000 0.000 0.245 158 R C 2.237 178.533 176.300 -0.006 0.000 1.137 158 R CA 1.982 58.064 56.100 -0.031 0.000 0.947 158 R CB -1.045 29.236 30.300 -0.031 0.000 0.865 158 R HN 0.392 nan 8.270 nan 0.000 0.437 159 L N 0.051 121.285 121.223 0.019 0.000 2.042 159 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 159 L C 2.587 179.480 176.870 0.037 0.000 1.076 159 L CA 1.266 56.127 54.840 0.036 0.000 0.749 159 L CB -0.524 41.571 42.059 0.060 0.000 0.893 159 L HN 0.004 nan 8.230 nan 0.000 0.432 160 V N -0.323 119.617 119.914 0.043 0.000 2.261 160 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 160 V C 2.371 178.394 176.094 -0.119 0.000 1.047 160 V CA 1.824 64.103 62.300 -0.035 0.000 1.015 160 V CB -0.610 31.229 31.823 0.027 0.000 0.642 160 V HN 0.443 nan 8.190 nan 0.000 0.446 161 E N 0.653 120.817 120.200 -0.060 0.000 2.038 161 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 161 E C 2.383 179.000 176.600 0.027 0.000 1.000 161 E CA 1.463 57.843 56.400 -0.035 0.000 0.803 161 E CB -0.456 29.238 29.700 -0.011 0.000 0.750 161 E HN 0.573 nan 8.360 nan 0.000 0.448 162 A N 1.409 124.245 122.820 0.026 0.000 1.903 162 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 162 A C 2.246 179.878 177.584 0.081 0.000 1.191 162 A CA 1.479 53.538 52.037 0.036 0.000 0.638 162 A CB -0.849 18.146 19.000 -0.008 0.000 0.823 162 A HN 0.164 nan 8.150 nan 0.000 0.451 163 L N -1.076 120.181 121.223 0.058 0.000 2.017 163 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 163 L C 2.993 179.935 176.870 0.120 0.000 1.073 163 L CA 1.830 56.733 54.840 0.105 0.000 0.745 163 L CB -0.552 41.598 42.059 0.151 0.000 0.894 163 L HN 0.504 nan 8.230 nan 0.000 0.432 164 Q N -1.079 118.731 119.800 0.017 0.000 2.135 164 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 164 Q C 2.106 178.125 176.000 0.031 0.000 0.981 164 Q CA 1.834 57.647 55.803 0.015 0.000 0.856 164 Q CB -0.303 28.369 28.738 -0.110 0.000 0.902 164 Q HN 0.373 nan 8.270 nan 0.000 0.425 165 F N 1.074 120.981 119.950 -0.073 0.000 2.043 165 F HA -0.264 4.263 4.527 -0.000 0.000 0.297 165 F C 2.034 177.735 175.800 -0.165 0.000 1.121 165 F CA 1.424 59.367 58.000 -0.095 0.000 1.199 165 F CB -0.483 38.520 39.000 0.004 0.000 0.968 165 F HN -0.195 nan 8.300 nan 0.000 0.478 166 V N 0.171 120.300 119.914 0.357 0.000 2.720 166 V HA -0.258 3.862 4.120 -0.000 0.000 0.256 166 V C 2.131 178.258 176.094 0.055 0.000 1.082 166 V CA 1.966 64.403 62.300 0.229 0.000 1.101 166 V CB -0.837 31.090 31.823 0.174 0.000 0.693 166 V HN 0.338 nan 8.190 nan 0.000 0.479 167 E N -0.053 120.158 120.200 0.019 0.000 2.427 167 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 167 E C 2.048 178.587 176.600 -0.101 0.000 1.028 167 E CA 0.808 57.209 56.400 0.001 0.000 0.864 167 E CB 0.040 29.786 29.700 0.077 0.000 0.813 167 E HN 0.612 nan 8.360 nan 0.000 0.514 168 E N -1.065 118.948 120.200 -0.311 0.000 2.206 168 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 168 E C 0.807 177.184 176.600 -0.373 0.000 0.935 168 E CA 0.487 56.603 56.400 -0.474 0.000 0.875 168 E CB 0.205 29.361 29.700 -0.907 0.000 0.841 168 E HN 0.429 nan 8.360 nan 0.000 0.477 169 H N -1.432 117.591 119.070 -0.079 0.000 5.104 169 H HA 0.391 4.947 4.556 -0.000 0.000 0.167 169 H C 1.393 176.765 175.328 0.073 0.000 1.341 169 H CA 0.300 56.332 56.048 -0.028 0.000 0.513 169 H CB -0.633 29.070 29.762 -0.100 0.000 1.576 169 H HN 0.088 nan 8.280 nan 0.000 0.320 170 G N 0.036 109.029 108.800 0.321 0.000 2.548 170 G HA2 0.321 4.281 3.960 -0.000 0.000 0.221 170 G HA3 0.321 4.281 3.960 -0.000 0.000 0.221 170 G C -0.254 174.792 174.900 0.244 0.000 1.796 170 G CA 0.310 45.548 45.100 0.229 0.000 0.889 170 G HN 0.625 nan 8.290 nan 0.000 0.599 171 E N -1.579 118.774 120.200 0.255 0.000 2.407 171 E HA 0.528 4.878 4.350 -0.000 0.000 0.279 171 E C -1.113 175.438 176.600 -0.082 0.000 1.012 171 E CA -1.000 55.477 56.400 0.128 0.000 0.800 171 E CB 1.851 31.588 29.700 0.062 0.000 1.276 171 E HN 0.307 nan 8.360 nan 0.000 0.452 172 V N -1.109 118.669 119.914 -0.227 0.000 3.352 172 V HA 0.661 4.780 4.120 -0.000 0.000 0.299 172 V C 0.265 176.246 176.094 -0.189 0.000 1.228 172 V CA -0.281 61.787 62.300 -0.387 0.000 1.017 172 V CB 1.019 32.515 31.823 -0.544 0.000 1.237 172 V HN 1.495 nan 8.190 nan 0.000 0.472 173 C N -2.094 117.099 119.300 -0.177 0.000 2.662 173 C HA 0.251 4.711 4.460 -0.000 0.000 0.382 173 C C -1.440 173.498 174.990 -0.086 0.000 1.501 173 C CA -1.301 57.656 59.018 -0.102 0.000 0.820 173 C CB -3.236 24.461 27.740 -0.072 0.000 1.756 173 C HN 0.968 nan 8.230 nan 0.000 0.739 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 174 P CB 0.000 31.656 31.700 -0.073 0.000 0.726