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 1u3a_1_D DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCP HAYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVP DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSEK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.815 176.000 -0.308 0.000 1.003 2 Q CA 0.000 55.650 55.803 -0.256 0.000 1.022 2 Q CB 0.000 28.666 28.738 -0.121 0.000 1.108 3 Y N 0.982 121.157 120.300 -0.209 0.000 2.496 3 Y HA 0.532 5.084 4.550 0.003 0.000 0.334 3 Y C 1.131 176.968 175.900 -0.105 0.000 1.080 3 Y CA 1.191 59.152 58.100 -0.231 0.000 1.355 3 Y CB 1.196 39.299 38.460 -0.595 0.000 1.193 3 Y HN 0.993 nan 8.280 nan 0.000 0.523 4 E N 2.517 122.709 120.200 -0.014 0.000 2.256 4 E HA 0.278 4.630 4.350 0.004 0.000 0.268 4 E C -1.531 174.793 176.600 -0.461 0.000 0.877 4 E CA -1.185 55.134 56.400 -0.135 0.000 0.757 4 E CB 1.411 31.041 29.700 -0.117 0.000 1.183 4 E HN 0.642 nan 8.360 nan 0.000 0.418 5 D N 0.613 120.752 120.400 -0.435 0.000 2.425 5 D HA 0.417 5.059 4.640 0.004 0.000 0.247 5 D C 1.419 177.511 176.300 -0.348 0.000 1.147 5 D CA 2.207 55.844 54.000 -0.606 0.000 0.879 5 D CB 0.596 41.323 40.800 -0.121 0.000 1.179 5 D HN 1.157 nan 8.370 nan 0.000 0.456 6 G N 1.963 110.557 108.800 -0.342 0.000 2.241 6 G HA2 -0.299 3.664 3.960 0.004 0.000 0.244 6 G HA3 -0.299 3.664 3.960 0.004 0.000 0.244 6 G C 1.008 175.809 174.900 -0.165 0.000 0.998 6 G CA 1.072 46.069 45.100 -0.172 0.000 0.621 6 G HN 0.880 nan 8.290 nan 0.000 0.519 7 K N 0.141 120.396 120.400 -0.241 0.000 2.312 7 K HA 0.448 4.770 4.320 0.004 0.000 0.223 7 K C 2.132 178.659 176.600 -0.121 0.000 1.043 7 K CA 1.484 57.678 56.287 -0.154 0.000 0.981 7 K CB -0.953 31.464 32.500 -0.138 0.000 1.142 7 K HN 0.660 nan 8.250 nan 0.000 0.463 8 Q N 0.151 119.887 119.800 -0.106 0.000 2.444 8 Q HA 0.099 4.441 4.340 0.004 0.000 0.206 8 Q C -0.020 176.034 176.000 0.090 0.000 0.948 8 Q CA 0.318 56.132 55.803 0.019 0.000 0.946 8 Q CB -0.359 28.439 28.738 0.101 0.000 1.027 8 Q HN 0.811 nan 8.270 nan 0.000 0.513 9 Y N -1.983 118.307 120.300 -0.017 0.000 2.656 9 Y HA 0.667 5.219 4.550 0.004 0.000 0.334 9 Y C -0.964 174.953 175.900 0.028 0.000 1.179 9 Y CA -0.943 57.146 58.100 -0.019 0.000 1.050 9 Y CB 0.788 39.224 38.460 -0.040 0.000 1.308 9 Y HN -0.039 nan 8.280 nan 0.000 0.456 10 T N -1.213 113.480 114.554 0.232 0.000 2.916 10 T HA 0.721 5.073 4.350 0.004 0.000 0.292 10 T C -0.980 173.960 174.700 0.399 0.000 1.055 10 T CA -0.895 61.317 62.100 0.187 0.000 1.009 10 T CB 1.750 70.672 68.868 0.090 0.000 1.118 10 T HN 0.756 nan 8.240 nan 0.000 0.497 11 T N 2.348 117.103 114.554 0.335 0.000 2.779 11 T HA 0.476 4.828 4.350 0.004 0.000 0.280 11 T C 0.167 174.973 174.700 0.178 0.000 0.987 11 T CA -0.656 61.653 62.100 0.349 0.000 0.966 11 T CB 0.580 69.685 68.868 0.395 0.000 0.933 11 T HN 0.521 nan 8.240 nan 0.000 0.442 12 L N 3.254 124.545 121.223 0.114 0.000 2.499 12 L HA 0.109 4.452 4.340 0.004 0.000 0.273 12 L C 2.025 178.923 176.870 0.047 0.000 1.195 12 L CA 0.021 54.912 54.840 0.084 0.000 0.882 12 L CB 0.476 42.574 42.059 0.064 0.000 1.133 12 L HN 0.844 nan 8.230 nan 0.000 0.483 13 E N 3.511 123.741 120.200 0.052 0.000 2.085 13 E HA -0.169 4.183 4.350 0.004 0.000 0.194 13 E C 0.078 176.689 176.600 0.017 0.000 0.994 13 E CA 1.251 57.673 56.400 0.036 0.000 0.801 13 E CB 0.303 30.023 29.700 0.034 0.000 0.743 13 E HN 0.506 nan 8.360 nan 0.000 0.453 14 K N 1.220 121.626 120.400 0.009 0.000 2.592 14 K HA 0.366 4.688 4.320 0.004 0.000 0.212 14 K C -2.688 173.901 176.600 -0.020 0.000 1.013 14 K CA -1.933 54.351 56.287 -0.005 0.000 1.034 14 K CB 1.440 33.937 32.500 -0.004 0.000 1.292 14 K HN -0.143 nan 8.250 nan 0.000 0.521 15 P HA -0.139 nan 4.420 nan 0.000 0.269 15 P C -0.264 177.009 177.300 -0.045 0.000 1.185 15 P CA -0.184 62.881 63.100 -0.058 0.000 0.769 15 P CB 0.508 32.163 31.700 -0.075 0.000 0.809 16 V N 2.088 121.973 119.914 -0.049 0.000 2.313 16 V HA 0.392 4.514 4.120 0.004 0.000 0.278 16 V C 0.744 176.819 176.094 -0.032 0.000 1.017 16 V CA -0.894 61.383 62.300 -0.037 0.000 0.823 16 V CB 0.729 32.526 31.823 -0.044 0.000 1.010 16 V HN 0.760 nan 8.190 nan 0.000 0.443 17 A N 3.809 126.614 122.820 -0.024 0.000 2.511 17 A HA 0.523 4.845 4.320 0.004 0.000 0.242 17 A C 1.480 179.058 177.584 -0.010 0.000 1.069 17 A CA 0.685 52.711 52.037 -0.019 0.000 0.763 17 A CB -0.205 18.786 19.000 -0.014 0.000 1.001 17 A HN 2.188 nan 8.150 nan 0.000 0.498 18 G N 0.443 109.237 108.800 -0.010 0.000 2.160 18 G HA2 0.154 4.117 3.960 0.004 0.000 0.251 18 G HA3 0.154 4.117 3.960 0.004 0.000 0.251 18 G C 0.523 175.427 174.900 0.008 0.000 1.008 18 G CA 0.534 45.634 45.100 -0.001 0.000 0.724 18 G HN 2.133 nan 8.290 nan 0.000 0.514 19 A N 0.079 122.898 122.820 -0.001 0.000 2.351 19 A HA 0.755 5.077 4.320 0.004 0.000 0.257 19 A C -0.886 176.688 177.584 -0.017 0.000 1.087 19 A CA -0.723 51.313 52.037 -0.001 0.000 0.798 19 A CB 0.248 19.241 19.000 -0.012 0.000 1.033 19 A HN 0.244 nan 8.150 nan 0.000 0.488 20 P HA 0.047 nan 4.420 nan 0.000 0.270 20 P C 0.644 177.913 177.300 -0.052 0.000 1.227 20 P CA -0.193 62.868 63.100 -0.065 0.000 0.788 20 P CB 0.432 32.038 31.700 -0.156 0.000 0.926 21 Q N 0.277 120.052 119.800 -0.043 0.000 2.046 21 Q HA -0.026 4.317 4.340 0.004 0.000 0.200 21 Q C -0.310 175.678 176.000 -0.021 0.000 0.975 21 Q CA 1.208 56.994 55.803 -0.029 0.000 0.836 21 Q CB 0.159 28.881 28.738 -0.027 0.000 0.896 21 Q HN 0.235 nan 8.270 nan 0.000 0.428 22 V N 1.555 121.448 119.914 -0.034 0.000 2.525 22 V HA 0.367 4.489 4.120 0.004 0.000 0.299 22 V C -0.919 175.137 176.094 -0.064 0.000 1.034 22 V CA -0.568 61.720 62.300 -0.019 0.000 0.863 22 V CB 1.825 33.641 31.823 -0.011 0.000 0.999 22 V HN 0.239 nan 8.190 nan 0.000 0.423 23 L N 4.298 125.493 121.223 -0.048 0.000 2.372 23 L HA 0.602 4.944 4.340 0.004 0.000 0.273 23 L C -0.205 176.605 176.870 -0.099 0.000 0.989 23 L CA -0.279 54.441 54.840 -0.200 0.000 0.841 23 L CB 1.785 43.654 42.059 -0.316 0.000 1.225 23 L HN 0.785 nan 8.230 nan 0.000 0.414 24 E N 4.189 124.308 120.200 -0.134 0.000 2.200 24 E HA 0.321 4.674 4.350 0.004 0.000 0.283 24 E C -1.435 175.124 176.600 -0.069 0.000 1.015 24 E CA -0.626 55.770 56.400 -0.006 0.000 0.819 24 E CB 0.991 30.694 29.700 0.005 0.000 1.081 24 E HN 0.365 nan 8.360 nan 0.000 0.397 25 F N 5.027 125.101 119.950 0.206 0.000 2.394 25 F HA 0.364 4.893 4.527 0.004 0.000 0.340 25 F C 0.051 175.955 175.800 0.173 0.000 1.105 25 F CA -0.519 57.591 58.000 0.184 0.000 1.124 25 F CB 0.660 39.767 39.000 0.179 0.000 1.145 25 F HN 0.371 nan 8.300 nan 0.000 0.505 26 F N 0.216 120.175 119.950 0.016 0.000 2.650 26 F HA 0.807 5.336 4.527 0.005 0.000 0.320 26 F C -0.960 174.707 175.800 -0.221 0.000 1.091 26 F CA -1.593 56.328 58.000 -0.131 0.000 0.962 26 F CB 1.473 40.282 39.000 -0.317 0.000 1.363 26 F HN 0.284 nan 8.300 nan 0.000 0.482 27 S N 0.840 116.357 115.700 -0.305 0.000 2.536 27 S HA 0.519 4.991 4.470 0.004 0.000 0.287 27 S C -0.148 174.467 174.600 0.025 0.000 1.101 27 S CA -0.552 57.381 58.200 -0.446 0.000 0.950 27 S CB 0.615 63.788 63.200 -0.046 0.000 1.056 27 S HN 0.574 nan 8.310 nan 0.000 0.481 28 F N 2.609 122.668 119.950 0.182 0.000 2.546 28 F HA 0.162 4.691 4.527 0.003 0.000 0.298 28 F C 1.036 176.756 175.800 -0.134 0.000 1.120 28 F CA 0.614 58.631 58.000 0.028 0.000 1.456 28 F CB -0.254 38.638 39.000 -0.181 0.000 1.088 28 F HN 0.574 nan 8.300 nan 0.000 0.572 29 F N -1.798 118.395 119.950 0.404 0.000 2.698 29 F HA 0.230 4.761 4.527 0.005 0.000 0.295 29 F C 0.781 176.796 175.800 0.358 0.000 1.124 29 F CA -0.411 57.793 58.000 0.339 0.000 1.426 29 F CB -0.031 39.136 39.000 0.277 0.000 1.120 29 F HN -0.146 nan 8.300 nan 0.000 0.583 30 C N 1.306 120.882 119.300 0.459 0.000 3.113 30 C HA 0.479 4.941 4.460 0.004 0.000 0.376 30 C C -2.444 172.725 174.990 0.298 0.000 1.077 30 C CA -1.518 57.655 59.018 0.259 0.000 1.253 30 C CB 1.242 29.078 27.740 0.160 0.000 1.637 30 C HN -0.019 nan 8.230 nan 0.000 0.535 31 P HA 0.338 nan 4.420 nan 0.000 0.297 31 P C -0.769 176.671 177.300 0.234 0.000 1.303 31 P CA 0.154 63.288 63.100 0.057 0.000 0.753 31 P CB 0.593 32.309 31.700 0.028 0.000 1.281 32 H N -2.306 116.922 119.070 0.263 0.000 2.517 32 H HA 0.422 4.980 4.556 0.003 0.000 0.346 32 H C 1.531 177.066 175.328 0.345 0.000 1.222 32 H CA -0.422 55.799 56.048 0.289 0.000 1.314 32 H CB 0.816 30.699 29.762 0.202 0.000 1.609 32 H HN 0.445 nan 8.280 nan 0.000 0.571 33 A N 1.061 124.204 122.820 0.539 0.000 2.030 33 A HA -0.407 3.915 4.320 0.004 0.000 0.266 33 A C 2.032 179.886 177.584 0.450 0.000 2.529 33 A CA 2.864 55.243 52.037 0.569 0.000 0.955 33 A CB -1.616 17.583 19.000 0.331 0.000 0.765 33 A HN 0.875 nan 8.150 nan 0.000 0.502 34 Y N 0.629 121.076 120.300 0.245 0.000 2.114 34 Y HA -0.254 4.298 4.550 0.003 0.000 0.282 34 Y C 2.671 178.632 175.900 0.102 0.000 1.165 34 Y CA 2.631 60.824 58.100 0.154 0.000 1.148 34 Y CB -0.561 37.963 38.460 0.107 0.000 0.972 34 Y HN 0.565 nan 8.280 nan 0.000 0.504 35 Q N -1.350 118.405 119.800 -0.075 0.000 2.230 35 Q HA -0.140 4.202 4.340 0.004 0.000 0.202 35 Q C 2.127 178.009 176.000 -0.197 0.000 0.963 35 Q CA 1.242 56.922 55.803 -0.206 0.000 0.866 35 Q CB -0.322 28.402 28.738 -0.024 0.000 0.931 35 Q HN 0.581 nan 8.270 nan 0.000 0.452 36 F N 1.931 121.757 119.950 -0.207 0.000 2.075 36 F HA -0.203 4.325 4.527 0.002 0.000 0.297 36 F C 1.924 177.402 175.800 -0.536 0.000 1.113 36 F CA 1.622 59.412 58.000 -0.350 0.000 1.218 36 F CB 0.154 38.901 39.000 -0.422 0.000 0.984 36 F HN 0.017 nan 8.300 nan 0.000 0.472 37 E N -0.099 119.924 120.200 -0.296 0.000 2.085 37 E HA -0.305 4.047 4.350 0.004 0.000 0.194 37 E C 2.138 178.309 176.600 -0.714 0.000 0.994 37 E CA 1.488 57.587 56.400 -0.502 0.000 0.801 37 E CB -0.424 29.124 29.700 -0.254 0.000 0.743 37 E HN 0.584 nan 8.360 nan 0.000 0.453 38 E N 0.768 120.614 120.200 -0.590 0.000 2.070 38 E HA -0.214 4.138 4.350 0.004 0.000 0.197 38 E C 2.090 178.467 176.600 -0.372 0.000 1.004 38 E CA 1.411 57.535 56.400 -0.459 0.000 0.805 38 E CB 0.120 29.490 29.700 -0.550 0.000 0.744 38 E HN 0.068 nan 8.360 nan 0.000 0.451 39 V N 0.939 120.585 119.914 -0.446 0.000 2.548 39 V HA -0.205 3.917 4.120 0.004 0.000 0.249 39 V C 2.319 178.154 176.094 -0.432 0.000 1.055 39 V CA 1.253 63.305 62.300 -0.412 0.000 1.065 39 V CB -0.331 31.228 31.823 -0.440 0.000 0.681 39 V HN 0.321 nan 8.190 nan 0.000 0.462 40 L N -0.368 120.518 121.223 -0.562 0.000 2.027 40 L HA -0.130 4.213 4.340 0.004 0.000 0.206 40 L C 2.535 179.285 176.870 -0.199 0.000 1.074 40 L CA 2.025 56.597 54.840 -0.448 0.000 0.745 40 L CB -0.928 40.838 42.059 -0.488 0.000 0.898 40 L HN 0.343 nan 8.230 nan 0.000 0.433 41 H N -0.053 118.905 119.070 -0.187 0.000 2.289 41 H HA -0.172 4.386 4.556 0.003 0.000 0.296 41 H C 2.414 177.675 175.328 -0.112 0.000 1.091 41 H CA 2.195 58.173 56.048 -0.117 0.000 1.274 41 H CB -0.696 29.012 29.762 -0.091 0.000 1.364 41 H HN 0.363 nan 8.280 nan 0.000 0.490 42 I N -0.115 120.445 120.570 -0.017 0.000 2.118 42 I HA -0.330 3.842 4.170 0.004 0.000 0.241 42 I C 2.742 178.797 176.117 -0.104 0.000 1.070 42 I CA 1.759 63.025 61.300 -0.056 0.000 1.327 42 I CB -0.437 37.508 38.000 -0.092 0.000 1.034 42 I HN 0.193 nan 8.210 nan 0.000 0.405 43 S N 0.426 116.035 115.700 -0.153 0.000 2.370 43 S HA -0.241 4.231 4.470 0.004 0.000 0.226 43 S C 1.708 176.263 174.600 -0.075 0.000 1.033 43 S CA 2.010 60.127 58.200 -0.139 0.000 1.011 43 S CB -0.321 62.769 63.200 -0.184 0.000 0.852 43 S HN 0.365 nan 8.310 nan 0.000 0.457 44 D N 1.182 121.550 120.400 -0.054 0.000 2.097 44 D HA -0.042 4.600 4.640 0.004 0.000 0.195 44 D C 1.813 178.108 176.300 -0.009 0.000 0.989 44 D CA 1.208 55.198 54.000 -0.016 0.000 0.827 44 D CB -0.749 40.061 40.800 0.018 0.000 0.966 44 D HN 0.626 nan 8.370 nan 0.000 0.456 45 N N -0.260 118.435 118.700 -0.008 0.000 2.396 45 N HA -0.067 4.675 4.740 0.004 0.000 0.180 45 N C 1.734 177.242 175.510 -0.004 0.000 1.028 45 N CA 0.046 53.093 53.050 -0.005 0.000 0.893 45 N CB 0.467 38.955 38.487 0.001 0.000 0.967 45 N HN -0.026 nan 8.380 nan 0.000 0.440 46 V N 2.072 121.977 119.914 -0.014 0.000 2.283 46 V HA -0.230 3.892 4.120 0.004 0.000 0.243 46 V C 2.420 178.523 176.094 0.014 0.000 1.039 46 V CA 1.488 63.791 62.300 0.005 0.000 1.016 46 V CB -0.470 31.360 31.823 0.011 0.000 0.650 46 V HN 0.337 nan 8.190 nan 0.000 0.449 47 K N 0.629 121.031 120.400 0.004 0.000 2.127 47 K HA -0.302 4.021 4.320 0.004 0.000 0.208 47 K C 2.071 178.674 176.600 0.005 0.000 1.047 47 K CA 2.163 58.453 56.287 0.005 0.000 0.927 47 K CB -0.299 32.200 32.500 -0.001 0.000 0.716 47 K HN 0.349 nan 8.250 nan 0.000 0.450 48 K N 0.509 120.911 120.400 0.003 0.000 2.209 48 K HA -0.122 4.200 4.320 0.004 0.000 0.204 48 K C 2.032 178.635 176.600 0.005 0.000 1.048 48 K CA 1.466 57.755 56.287 0.003 0.000 0.940 48 K CB 0.034 32.535 32.500 0.002 0.000 0.729 48 K HN 0.167 nan 8.250 nan 0.000 0.451 49 K N 0.389 120.794 120.400 0.008 0.000 2.379 49 K HA 0.103 4.425 4.320 0.004 0.000 0.194 49 K C -0.011 176.595 176.600 0.011 0.000 1.031 49 K CA -0.047 56.246 56.287 0.010 0.000 1.037 49 K CB 0.335 32.843 32.500 0.014 0.000 0.824 49 K HN -0.021 nan 8.250 nan 0.000 0.516 50 L N 2.454 123.683 121.223 0.010 0.000 2.453 50 L HA 0.235 4.577 4.340 0.004 0.000 0.261 50 L C -1.881 174.990 176.870 0.001 0.000 1.179 50 L CA -2.164 52.679 54.840 0.006 0.000 0.813 50 L CB 0.102 42.164 42.059 0.005 0.000 1.110 50 L HN 0.036 nan 8.230 nan 0.000 0.466 51 P HA 0.071 nan 4.420 nan 0.000 0.270 51 P C 0.527 177.823 177.300 -0.006 0.000 1.227 51 P CA 0.019 63.116 63.100 -0.005 0.000 0.788 51 P CB 0.505 32.199 31.700 -0.010 0.000 0.926 52 E N 0.799 120.996 120.200 -0.005 0.000 2.268 52 E HA -0.063 4.289 4.350 0.004 0.000 0.195 52 E C 2.100 178.696 176.600 -0.007 0.000 0.995 52 E CA 1.568 57.965 56.400 -0.005 0.000 0.836 52 E CB -1.380 28.318 29.700 -0.003 0.000 0.763 52 E HN 0.649 nan 8.360 nan 0.000 0.491 53 G N 0.369 109.163 108.800 -0.010 0.000 2.404 53 G HA2 0.039 4.001 3.960 0.004 0.000 0.214 53 G HA3 0.039 4.001 3.960 0.004 0.000 0.214 53 G C 1.026 175.918 174.900 -0.014 0.000 1.189 53 G CA 0.707 45.799 45.100 -0.013 0.000 0.789 53 G HN 0.479 nan 8.290 nan 0.000 0.533 54 V N 1.617 121.521 119.914 -0.017 0.000 2.583 54 V HA 0.070 4.192 4.120 0.004 0.000 0.302 54 V C 0.469 176.555 176.094 -0.014 0.000 1.033 54 V CA 0.434 62.723 62.300 -0.018 0.000 1.194 54 V CB 0.527 32.338 31.823 -0.020 0.000 0.879 54 V HN 0.332 nan 8.190 nan 0.000 0.482 55 K N 6.267 126.658 120.400 -0.016 0.000 2.235 55 K HA 0.495 4.817 4.320 0.004 0.000 0.266 55 K C -0.609 175.979 176.600 -0.020 0.000 0.980 55 K CA -0.690 55.588 56.287 -0.014 0.000 0.849 55 K CB 0.987 33.479 32.500 -0.014 0.000 1.098 55 K HN 0.650 nan 8.250 nan 0.000 0.445 56 M N 3.916 123.507 119.600 -0.014 0.000 2.111 56 M HA 0.144 4.626 4.480 0.004 0.000 0.351 56 M C -0.658 175.627 176.300 -0.025 0.000 1.214 56 M CA -0.245 55.044 55.300 -0.018 0.000 1.120 56 M CB 1.359 33.956 32.600 -0.004 0.000 1.443 56 M HN 0.588 nan 8.290 nan 0.000 0.429 57 T N 3.512 118.024 114.554 -0.070 0.000 2.909 57 T HA 0.369 4.721 4.350 0.004 0.000 0.286 57 T C -0.235 174.394 174.700 -0.118 0.000 1.002 57 T CA -0.545 61.494 62.100 -0.102 0.000 1.074 57 T CB 1.445 70.174 68.868 -0.232 0.000 0.984 57 T HN 0.477 nan 8.240 nan 0.000 0.495 58 K N 2.174 122.603 120.400 0.048 0.000 2.545 58 K HA 0.380 4.702 4.320 0.004 0.000 0.252 58 K C -1.637 175.307 176.600 0.573 0.000 0.948 58 K CA -0.654 55.749 56.287 0.193 0.000 0.827 58 K CB 0.974 33.652 32.500 0.297 0.000 1.128 58 K HN 0.463 nan 8.250 nan 0.000 0.429 59 Y N 2.065 122.474 120.300 0.182 0.000 2.342 59 Y HA 0.220 4.772 4.550 0.003 0.000 0.334 59 Y C 0.682 176.591 175.900 0.014 0.000 1.067 59 Y CA -1.127 57.091 58.100 0.196 0.000 1.128 59 Y CB 0.768 39.209 38.460 -0.032 0.000 1.200 59 Y HN 0.488 nan 8.280 nan 0.000 0.464 60 H N 2.234 121.227 119.070 -0.128 0.000 2.629 60 H HA 0.507 5.065 4.556 0.004 0.000 0.357 60 H C -1.264 173.923 175.328 -0.235 0.000 1.121 60 H CA 0.017 55.665 56.048 -0.666 0.000 1.406 60 H CB 1.149 30.537 29.762 -0.623 0.000 1.456 60 H HN 0.434 nan 8.280 nan 0.000 0.579 61 V N 4.409 123.768 119.914 -0.926 0.000 2.656 61 V HA 0.032 4.154 4.120 0.004 0.000 0.307 61 V C 0.136 175.854 176.094 -0.627 0.000 1.051 61 V CA -1.081 60.866 62.300 -0.588 0.000 0.893 61 V CB 1.751 33.216 31.823 -0.597 0.000 0.999 61 V HN 0.718 nan 8.190 nan 0.000 0.426 62 N N 3.413 121.924 118.700 -0.315 0.000 2.719 62 N HA 0.287 5.030 4.740 0.004 0.000 0.243 62 N C -1.016 174.432 175.510 -0.103 0.000 1.104 62 N CA -0.150 52.884 53.050 -0.025 0.000 0.981 62 N CB -0.188 38.346 38.487 0.079 0.000 1.290 62 N HN 0.542 nan 8.380 nan 0.000 0.513 63 F N 3.871 123.859 119.950 0.063 0.000 2.405 63 F HA 0.209 4.738 4.527 0.003 0.000 0.358 63 F C 1.084 176.865 175.800 -0.033 0.000 1.151 63 F CA -0.701 57.312 58.000 0.022 0.000 1.161 63 F CB 0.288 39.300 39.000 0.020 0.000 1.245 63 F HN 0.295 nan 8.300 nan 0.000 0.545 64 M N 2.312 121.992 119.600 0.132 0.000 2.360 64 M HA -0.216 4.267 4.480 0.004 0.000 0.202 64 M C 0.992 177.132 176.300 -0.267 0.000 0.390 64 M CA 0.758 56.041 55.300 -0.027 0.000 0.470 64 M CB -1.511 31.086 32.600 -0.005 0.000 1.637 64 M HN 0.759 nan 8.290 nan 0.000 0.885 65 G N -0.763 107.856 108.800 -0.302 0.000 3.159 65 G HA2 0.486 4.448 3.960 0.004 0.000 0.232 65 G HA3 0.486 4.448 3.960 0.004 0.000 0.232 65 G C 1.043 175.814 174.900 -0.216 0.000 1.116 65 G CA 0.700 45.409 45.100 -0.652 0.000 0.767 65 G HN 1.042 nan 8.290 nan 0.000 0.547 66 G N 1.231 109.979 108.800 -0.086 0.000 2.614 66 G HA2 -0.388 3.574 3.960 0.004 0.000 0.303 66 G HA3 -0.388 3.574 3.960 0.004 0.000 0.303 66 G C 0.831 175.762 174.900 0.052 0.000 1.270 66 G CA 0.676 45.770 45.100 -0.010 0.000 0.988 66 G HN 0.192 nan 8.290 nan 0.000 0.551 67 D N -0.039 120.399 120.400 0.063 0.000 2.144 67 D HA -0.028 4.615 4.640 0.004 0.000 0.200 67 D C 2.488 178.880 176.300 0.152 0.000 0.978 67 D CA 0.923 54.980 54.000 0.096 0.000 0.833 67 D CB -0.210 40.639 40.800 0.081 0.000 0.961 67 D HN 0.279 nan 8.370 nan 0.000 0.470 68 L N 0.802 122.129 121.223 0.173 0.000 2.046 68 L HA -0.098 4.244 4.340 0.004 0.000 0.208 68 L C 2.120 179.222 176.870 0.387 0.000 1.077 68 L CA 1.832 56.830 54.840 0.263 0.000 0.747 68 L CB -0.755 41.483 42.059 0.298 0.000 0.896 68 L HN 0.063 nan 8.230 nan 0.000 0.432 69 G N -0.393 108.685 108.800 0.464 0.000 2.422 69 G HA2 -0.296 3.666 3.960 0.004 0.000 0.218 69 G HA3 -0.296 3.666 3.960 0.004 0.000 0.218 69 G C 1.695 176.831 174.900 0.393 0.000 1.140 69 G CA 0.776 46.274 45.100 0.662 0.000 0.775 69 G HN 0.380 nan 8.290 nan 0.000 0.545 70 K N 0.434 120.985 120.400 0.251 0.000 2.025 70 K HA -0.102 4.221 4.320 0.004 0.000 0.207 70 K C 1.932 178.639 176.600 0.179 0.000 1.049 70 K CA 1.522 57.911 56.287 0.170 0.000 0.933 70 K CB -0.147 32.419 32.500 0.110 0.000 0.714 70 K HN 0.060 nan 8.250 nan 0.000 0.438 71 D N 1.027 121.571 120.400 0.240 0.000 2.149 71 D HA -0.173 4.469 4.640 0.004 0.000 0.198 71 D C 1.972 178.473 176.300 0.335 0.000 0.990 71 D CA 1.008 55.226 54.000 0.363 0.000 0.839 71 D CB -0.088 40.940 40.800 0.380 0.000 0.948 71 D HN 0.266 nan 8.370 nan 0.000 0.460 72 L N 0.452 121.817 121.223 0.237 0.000 2.056 72 L HA -0.131 4.212 4.340 0.004 0.000 0.207 72 L C 2.484 179.395 176.870 0.068 0.000 1.078 72 L CA 1.092 56.002 54.840 0.118 0.000 0.749 72 L CB -0.529 41.508 42.059 -0.037 0.000 0.901 72 L HN 0.007 nan 8.230 nan 0.000 0.433 73 T N -1.190 113.442 114.554 0.129 0.000 2.720 73 T HA -0.297 4.055 4.350 0.004 0.000 0.268 73 T C 1.818 176.612 174.700 0.156 0.000 1.037 73 T CA 1.482 63.714 62.100 0.220 0.000 1.144 73 T CB -0.157 68.851 68.868 0.234 0.000 0.864 73 T HN 0.333 nan 8.240 nan 0.000 0.444 74 Q N 0.436 120.253 119.800 0.027 0.000 2.084 74 Q HA -0.065 4.278 4.340 0.004 0.000 0.202 74 Q C 2.473 178.430 176.000 -0.071 0.000 0.978 74 Q CA 1.410 57.083 55.803 -0.216 0.000 0.844 74 Q CB -0.273 28.060 28.738 -0.675 0.000 0.898 74 Q HN 0.556 nan 8.270 nan 0.000 0.426 75 A N 0.379 123.358 122.820 0.264 0.000 1.969 75 A HA -0.189 4.133 4.320 0.004 0.000 0.218 75 A C 1.800 179.674 177.584 0.483 0.000 1.169 75 A CA 1.005 53.289 52.037 0.412 0.000 0.635 75 A CB -1.199 18.134 19.000 0.556 0.000 0.810 75 A HN 0.799 nan 8.150 nan 0.000 0.445 76 W N 0.686 122.162 121.300 0.293 0.000 2.381 76 W HA -0.155 4.507 4.660 0.003 0.000 0.301 76 W C 2.318 178.979 176.519 0.238 0.000 1.205 76 W CA 1.503 59.058 57.345 0.351 0.000 1.285 76 W CB -0.155 29.511 29.460 0.343 0.000 1.133 76 W HN 0.441 nan 8.180 nan 0.000 0.521 77 A N 0.493 123.404 122.820 0.153 0.000 1.917 77 A HA -0.243 4.080 4.320 0.004 0.000 0.219 77 A C 2.038 179.570 177.584 -0.086 0.000 1.182 77 A CA 2.464 54.479 52.037 -0.037 0.000 0.633 77 A CB -1.225 17.724 19.000 -0.085 0.000 0.819 77 A HN 0.146 nan 8.150 nan 0.000 0.448 78 V N -0.228 119.647 119.914 -0.066 0.000 2.287 78 V HA -0.286 3.836 4.120 0.004 0.000 0.248 78 V C 3.083 179.211 176.094 0.056 0.000 1.053 78 V CA 2.098 64.350 62.300 -0.080 0.000 1.027 78 V CB -1.330 30.339 31.823 -0.258 0.000 0.646 78 V HN 0.654 nan 8.190 nan 0.000 0.447 79 A N -0.772 122.155 122.820 0.178 0.000 1.917 79 A HA -0.284 4.038 4.320 0.004 0.000 0.219 79 A C 2.247 179.717 177.584 -0.190 0.000 1.182 79 A CA 2.486 54.565 52.037 0.070 0.000 0.633 79 A CB -0.488 18.445 19.000 -0.112 0.000 0.819 79 A HN 0.518 nan 8.150 nan 0.000 0.448 80 M N -0.907 118.501 119.600 -0.319 0.000 2.077 80 M HA -0.118 4.364 4.480 0.004 0.000 0.261 80 M C 2.641 178.881 176.300 -0.100 0.000 1.070 80 M CA 1.428 56.583 55.300 -0.241 0.000 1.125 80 M CB -0.517 31.954 32.600 -0.214 0.000 1.339 80 M HN 0.473 nan 8.290 nan 0.000 0.409 81 A N 0.542 123.318 122.820 -0.073 0.000 1.917 81 A HA -0.166 4.156 4.320 0.004 0.000 0.219 81 A C 1.979 179.553 177.584 -0.016 0.000 1.182 81 A CA 1.601 53.614 52.037 -0.039 0.000 0.633 81 A CB -1.023 17.947 19.000 -0.050 0.000 0.819 81 A HN 0.520 nan 8.150 nan 0.000 0.448 82 L N -1.303 119.923 121.223 0.004 0.000 2.558 82 L HA 0.185 4.527 4.340 0.004 0.000 0.225 82 L C 1.566 178.450 176.870 0.023 0.000 1.128 82 L CA 0.396 55.257 54.840 0.036 0.000 0.868 82 L CB -0.541 41.578 42.059 0.099 0.000 1.006 82 L HN 0.594 nan 8.230 nan 0.000 0.454 83 G N 1.261 110.054 108.800 -0.012 0.000 2.273 83 G HA2 -0.260 3.702 3.960 0.004 0.000 0.280 83 G HA3 -0.260 3.702 3.960 0.004 0.000 0.280 83 G C 0.583 175.473 174.900 -0.018 0.000 1.047 83 G CA 0.473 45.559 45.100 -0.024 0.000 0.869 83 G HN 0.377 nan 8.290 nan 0.000 0.502 84 V N -3.596 116.306 119.914 -0.020 0.000 3.176 84 V HA 0.471 4.593 4.120 0.004 0.000 0.332 84 V C 1.625 177.684 176.094 -0.058 0.000 1.414 84 V CA 0.908 63.199 62.300 -0.015 0.000 1.133 84 V CB 0.344 32.185 31.823 0.031 0.000 1.088 84 V HN 0.257 nan 8.190 nan 0.000 0.473 85 E N 1.233 121.365 120.200 -0.113 0.000 2.097 85 E HA -0.207 4.145 4.350 0.004 0.000 0.196 85 E C 1.581 178.229 176.600 0.081 0.000 1.000 85 E CA 2.102 58.423 56.400 -0.132 0.000 0.804 85 E CB -0.199 29.374 29.700 -0.212 0.000 0.740 85 E HN 0.633 nan 8.360 nan 0.000 0.454 86 D N 0.222 120.650 120.400 0.048 0.000 2.269 86 D HA -0.085 4.558 4.640 0.004 0.000 0.208 86 D C 1.368 177.696 176.300 0.047 0.000 0.963 86 D CA 0.794 54.833 54.000 0.065 0.000 0.864 86 D CB -0.006 40.820 40.800 0.043 0.000 0.936 86 D HN 0.227 nan 8.370 nan 0.000 0.505 87 K N 0.387 120.791 120.400 0.007 0.000 2.305 87 K HA -0.007 4.315 4.320 0.004 0.000 0.199 87 K C 1.928 178.496 176.600 -0.054 0.000 1.047 87 K CA 0.579 56.852 56.287 -0.023 0.000 0.976 87 K CB 0.615 33.086 32.500 -0.047 0.000 0.765 87 K HN 0.133 nan 8.250 nan 0.000 0.474 88 V N -3.703 116.174 119.914 -0.061 0.000 3.604 88 V HA 0.097 4.219 4.120 0.004 0.000 0.277 88 V C 1.681 177.843 176.094 0.112 0.000 1.399 88 V CA 0.107 62.328 62.300 -0.131 0.000 1.034 88 V CB 0.302 31.798 31.823 -0.546 0.000 0.824 88 V HN -0.041 nan 8.190 nan 0.000 0.439 89 T N 1.999 116.724 114.554 0.285 0.000 2.607 89 T HA -0.198 4.154 4.350 0.004 0.000 0.267 89 T C 1.942 176.884 174.700 0.402 0.000 1.049 89 T CA 2.536 64.917 62.100 0.469 0.000 1.162 89 T CB -0.343 68.746 68.868 0.368 0.000 0.863 89 T HN 0.367 nan 8.240 nan 0.000 0.424 90 V N 2.371 122.449 119.914 0.274 0.000 2.255 90 V HA -0.122 4.000 4.120 0.004 0.000 0.247 90 V C -0.531 175.681 176.094 0.197 0.000 1.051 90 V CA 1.822 64.294 62.300 0.287 0.000 1.018 90 V CB -1.601 30.348 31.823 0.211 0.000 0.641 90 V HN 0.394 nan 8.190 nan 0.000 0.445 91 P HA -0.098 nan 4.420 nan 0.000 0.220 91 P C 1.863 179.107 177.300 -0.092 0.000 1.148 91 P CA 1.310 64.399 63.100 -0.019 0.000 0.803 91 P CB -0.011 31.657 31.700 -0.053 0.000 0.782 92 L N -2.234 118.917 121.223 -0.119 0.000 2.044 92 L HA -0.101 4.241 4.340 0.004 0.000 0.205 92 L C 2.413 179.040 176.870 -0.405 0.000 1.075 92 L CA 1.268 55.879 54.840 -0.383 0.000 0.747 92 L CB -0.834 40.791 42.059 -0.723 0.000 0.903 92 L HN -0.057 nan 8.230 nan 0.000 0.435 93 F N 1.104 120.894 119.950 -0.267 0.000 2.095 93 F HA -0.256 4.273 4.527 0.002 0.000 0.298 93 F C 2.419 178.102 175.800 -0.195 0.000 1.104 93 F CA 1.745 59.630 58.000 -0.191 0.000 1.232 93 F CB -0.041 38.869 39.000 -0.150 0.000 0.987 93 F HN 0.047 nan 8.300 nan 0.000 0.475 94 E N 0.181 120.122 120.200 -0.431 0.000 2.077 94 E HA -0.163 4.189 4.350 0.004 0.000 0.193 94 E C 2.456 178.837 176.600 -0.365 0.000 0.989 94 E CA 1.016 57.113 56.400 -0.504 0.000 0.800 94 E CB -0.699 28.875 29.700 -0.209 0.000 0.746 94 E HN 0.618 nan 8.360 nan 0.000 0.452 95 G N 0.723 109.369 108.800 -0.257 0.000 2.422 95 G HA2 -0.193 3.769 3.960 0.004 0.000 0.218 95 G HA3 -0.193 3.769 3.960 0.004 0.000 0.218 95 G C 1.691 176.473 174.900 -0.196 0.000 1.140 95 G CA 0.514 45.496 45.100 -0.196 0.000 0.775 95 G HN 0.106 nan 8.290 nan 0.000 0.545 96 V N -0.278 119.486 119.914 -0.250 0.000 2.407 96 V HA -0.089 4.034 4.120 0.004 0.000 0.245 96 V C 2.672 178.670 176.094 -0.160 0.000 1.041 96 V CA 1.843 64.034 62.300 -0.183 0.000 1.040 96 V CB -0.059 31.622 31.823 -0.237 0.000 0.671 96 V HN 0.371 nan 8.190 nan 0.000 0.455 97 Q N -1.060 118.559 119.800 -0.302 0.000 2.481 97 Q HA 0.069 4.411 4.340 0.004 0.000 0.219 97 Q C 2.161 177.997 176.000 -0.274 0.000 0.920 97 Q CA 0.446 56.077 55.803 -0.287 0.000 0.915 97 Q CB 0.336 28.835 28.738 -0.397 0.000 1.057 97 Q HN 0.535 nan 8.270 nan 0.000 0.581 98 K N 0.277 120.462 120.400 -0.358 0.000 2.054 98 K HA -0.002 4.320 4.320 0.004 0.000 0.207 98 K C 2.173 178.679 176.600 -0.156 0.000 1.031 98 K CA 1.704 57.844 56.287 -0.245 0.000 0.952 98 K CB -0.201 32.136 32.500 -0.271 0.000 0.775 98 K HN 0.163 nan 8.250 nan 0.000 0.447 99 T N -0.804 113.657 114.554 -0.155 0.000 3.067 99 T HA -0.037 4.316 4.350 0.004 0.000 0.261 99 T C 0.626 175.271 174.700 -0.090 0.000 1.110 99 T CA 0.155 62.192 62.100 -0.104 0.000 1.113 99 T CB -0.139 68.673 68.868 -0.093 0.000 0.917 99 T HN 0.226 nan 8.240 nan 0.000 0.499 100 Q N 0.999 120.734 119.800 -0.107 0.000 2.435 100 Q HA -0.200 4.142 4.340 0.004 0.000 0.286 100 Q C 0.834 176.798 176.000 -0.059 0.000 1.229 100 Q CA 0.945 56.702 55.803 -0.076 0.000 0.884 100 Q CB -2.267 26.439 28.738 -0.053 0.000 1.245 100 Q HN 0.913 nan 8.270 nan 0.000 0.488 101 T N -2.934 111.577 114.554 -0.072 0.000 3.088 101 T HA 0.193 4.545 4.350 0.004 0.000 0.259 101 T C 0.826 175.492 174.700 -0.056 0.000 1.122 101 T CA 0.170 62.234 62.100 -0.060 0.000 1.095 101 T CB 0.211 69.040 68.868 -0.066 0.000 0.930 101 T HN 0.322 nan 8.240 nan 0.000 0.508 102 I N 2.201 122.733 120.570 -0.063 0.000 2.306 102 I HA 0.408 4.580 4.170 0.004 0.000 0.288 102 I C 0.889 177.000 176.117 -0.010 0.000 1.036 102 I CA -0.648 60.621 61.300 -0.052 0.000 1.221 102 I CB 0.919 38.864 38.000 -0.091 0.000 1.385 102 I HN 0.007 nan 8.210 nan 0.000 0.472 103 R N 2.987 123.489 120.500 0.003 0.000 2.556 103 R HA 0.206 4.549 4.340 0.004 0.000 0.276 103 R C 0.173 176.496 176.300 0.038 0.000 0.931 103 R CA 0.127 56.247 56.100 0.033 0.000 1.061 103 R CB 1.052 31.363 30.300 0.018 0.000 1.432 103 R HN 0.665 nan 8.270 nan 0.000 0.547 104 S N -1.591 114.118 115.700 0.016 0.000 2.651 104 S HA 0.588 5.060 4.470 0.004 0.000 0.279 104 S C 0.764 175.358 174.600 -0.010 0.000 1.148 104 S CA -0.193 58.016 58.200 0.014 0.000 0.837 104 S CB 1.929 65.129 63.200 -0.000 0.000 1.138 104 S HN -0.007 nan 8.310 nan 0.000 0.478 105 A N 1.560 124.368 122.820 -0.021 0.000 1.940 105 A HA -0.023 4.299 4.320 0.004 0.000 0.219 105 A C 2.299 179.776 177.584 -0.178 0.000 1.176 105 A CA 2.307 54.290 52.037 -0.090 0.000 0.631 105 A CB -1.569 17.355 19.000 -0.127 0.000 0.814 105 A HN 1.605 nan 8.150 nan 0.000 0.446 106 S N -0.094 115.516 115.700 -0.150 0.000 2.453 106 S HA -0.128 4.345 4.470 0.004 0.000 0.231 106 S C 1.189 175.700 174.600 -0.147 0.000 1.005 106 S CA 1.149 59.247 58.200 -0.171 0.000 0.949 106 S CB -0.379 62.745 63.200 -0.127 0.000 0.774 106 S HN 0.555 nan 8.310 nan 0.000 0.510 107 D N 1.783 122.122 120.400 -0.102 0.000 2.183 107 D HA 0.009 4.651 4.640 0.004 0.000 0.203 107 D C 1.871 178.121 176.300 -0.084 0.000 0.969 107 D CA 0.658 54.608 54.000 -0.084 0.000 0.842 107 D CB -0.170 40.594 40.800 -0.060 0.000 0.957 107 D HN 0.359 nan 8.370 nan 0.000 0.484 108 I N 1.139 121.664 120.570 -0.076 0.000 2.142 108 I HA -0.190 3.982 4.170 0.004 0.000 0.240 108 I C 2.548 178.622 176.117 -0.072 0.000 1.078 108 I CA 0.875 62.170 61.300 -0.007 0.000 1.343 108 I CB -1.093 36.937 38.000 0.050 0.000 1.046 108 I HN -0.012 nan 8.210 nan 0.000 0.405 109 R N 0.958 121.249 120.500 -0.349 0.000 2.091 109 R HA -0.211 4.131 4.340 0.004 0.000 0.238 109 R C 1.893 177.956 176.300 -0.396 0.000 1.136 109 R CA 1.936 57.572 56.100 -0.773 0.000 0.959 109 R CB -0.163 29.733 30.300 -0.673 0.000 0.856 109 R HN 0.299 nan 8.270 nan 0.000 0.437 110 D N -0.154 120.116 120.400 -0.217 0.000 2.149 110 D HA -0.142 4.500 4.640 0.004 0.000 0.198 110 D C 1.903 178.154 176.300 -0.083 0.000 0.990 110 D CA 1.267 55.190 54.000 -0.130 0.000 0.839 110 D CB -0.109 40.632 40.800 -0.099 0.000 0.948 110 D HN 0.132 nan 8.370 nan 0.000 0.460 111 V N 0.539 120.422 119.914 -0.052 0.000 2.343 111 V HA -0.231 3.891 4.120 0.004 0.000 0.247 111 V C 2.158 178.219 176.094 -0.056 0.000 1.051 111 V CA 1.259 63.530 62.300 -0.048 0.000 1.036 111 V CB -0.537 31.255 31.823 -0.052 0.000 0.654 111 V HN 0.057 nan 8.190 nan 0.000 0.451 112 F N -0.243 119.594 119.950 -0.188 0.000 2.102 112 F HA -0.128 4.402 4.527 0.005 0.000 0.298 112 F C 2.202 177.938 175.800 -0.106 0.000 1.105 112 F CA 1.508 59.430 58.000 -0.129 0.000 1.239 112 F CB -0.578 38.303 39.000 -0.197 0.000 0.991 112 F HN 0.049 nan 8.300 nan 0.000 0.474 113 I N 0.071 120.656 120.570 0.026 0.000 2.076 113 I HA -0.373 3.800 4.170 0.004 0.000 0.237 113 I C 2.114 178.227 176.117 -0.007 0.000 1.059 113 I CA 1.550 62.848 61.300 -0.003 0.000 1.317 113 I CB -0.712 37.257 38.000 -0.052 0.000 1.037 113 I HN 0.135 nan 8.210 nan 0.000 0.398 114 N N 1.191 119.874 118.700 -0.029 0.000 2.258 114 N HA -0.172 4.570 4.740 0.004 0.000 0.187 114 N C 1.621 177.113 175.510 -0.030 0.000 1.012 114 N CA 1.604 54.636 53.050 -0.031 0.000 0.870 114 N CB -0.378 38.084 38.487 -0.041 0.000 0.977 114 N HN 0.420 nan 8.380 nan 0.000 0.434 115 A N -0.551 122.244 122.820 -0.042 0.000 2.206 115 A HA 0.380 4.702 4.320 0.004 0.000 0.211 115 A C 1.642 179.217 177.584 -0.016 0.000 1.158 115 A CA 1.161 53.167 52.037 -0.050 0.000 0.761 115 A CB -0.123 18.803 19.000 -0.123 0.000 0.801 115 A HN 0.365 nan 8.150 nan 0.000 0.473 116 G N -1.436 107.368 108.800 0.008 0.000 2.231 116 G HA2 -0.136 3.826 3.960 0.004 0.000 0.206 116 G HA3 -0.136 3.826 3.960 0.004 0.000 0.206 116 G C 0.016 174.951 174.900 0.058 0.000 0.996 116 G CA -0.067 45.049 45.100 0.026 0.000 0.645 116 G HN 0.250 nan 8.290 nan 0.000 0.498 117 I N 2.819 123.448 120.570 0.098 0.000 2.471 117 I HA 0.191 4.363 4.170 0.004 0.000 0.286 117 I C 0.915 177.106 176.117 0.122 0.000 1.079 117 I CA -0.315 61.080 61.300 0.159 0.000 1.398 117 I CB 0.698 38.895 38.000 0.328 0.000 1.403 117 I HN 0.155 nan 8.210 nan 0.000 0.530 118 K N 5.479 125.941 120.400 0.103 0.000 2.451 118 K HA 0.086 4.408 4.320 0.004 0.000 0.280 118 K C 1.290 177.950 176.600 0.100 0.000 1.020 118 K CA 0.062 56.396 56.287 0.078 0.000 1.008 118 K CB 0.373 32.910 32.500 0.062 0.000 0.917 118 K HN 0.792 nan 8.250 nan 0.000 0.478 119 G N 3.566 112.405 108.800 0.064 0.000 2.599 119 G HA2 -0.374 3.588 3.960 0.004 0.000 0.219 119 G HA3 -0.374 3.588 3.960 0.004 0.000 0.219 119 G C 1.354 176.312 174.900 0.098 0.000 1.193 119 G CA 1.121 46.259 45.100 0.064 0.000 0.778 119 G HN 0.865 nan 8.290 nan 0.000 0.589 120 E N 1.104 121.344 120.200 0.066 0.000 2.160 120 E HA -0.190 4.162 4.350 0.004 0.000 0.195 120 E C 2.086 178.727 176.600 0.068 0.000 0.991 120 E CA 1.687 58.122 56.400 0.058 0.000 0.810 120 E CB -0.633 29.090 29.700 0.038 0.000 0.742 120 E HN 0.675 nan 8.360 nan 0.000 0.466 121 E N -0.243 120.006 120.200 0.082 0.000 2.072 121 E HA -0.203 4.150 4.350 0.004 0.000 0.191 121 E C 2.099 178.755 176.600 0.094 0.000 0.985 121 E CA 0.876 57.325 56.400 0.081 0.000 0.801 121 E CB -0.307 29.448 29.700 0.092 0.000 0.750 121 E HN 0.383 nan 8.360 nan 0.000 0.452 122 Y N 1.842 122.149 120.300 0.012 0.000 2.097 122 Y HA -0.264 4.289 4.550 0.004 0.000 0.282 122 Y C 1.878 177.772 175.900 -0.010 0.000 1.152 122 Y CA 2.256 60.336 58.100 -0.033 0.000 1.136 122 Y CB -0.131 38.277 38.460 -0.087 0.000 0.975 122 Y HN 0.086 nan 8.280 nan 0.000 0.498 123 D N 0.097 120.549 120.400 0.087 0.000 2.144 123 D HA -0.178 4.464 4.640 0.004 0.000 0.199 123 D C 2.236 178.545 176.300 0.016 0.000 0.984 123 D CA 1.425 55.446 54.000 0.036 0.000 0.834 123 D CB -0.595 40.239 40.800 0.057 0.000 0.955 123 D HN 0.510 nan 8.370 nan 0.000 0.465 124 A N 1.039 123.863 122.820 0.006 0.000 1.873 124 A HA 0.014 4.336 4.320 0.004 0.000 0.215 124 A C 2.322 179.882 177.584 -0.039 0.000 1.186 124 A CA 2.096 54.133 52.037 -0.001 0.000 0.616 124 A CB -0.722 18.285 19.000 0.012 0.000 0.823 124 A HN 0.228 nan 8.150 nan 0.000 0.442 125 A N -1.123 121.652 122.820 -0.075 0.000 1.877 125 A HA -0.194 4.128 4.320 0.004 0.000 0.216 125 A C 2.102 179.577 177.584 -0.182 0.000 1.186 125 A CA 1.415 53.378 52.037 -0.124 0.000 0.620 125 A CB -1.066 17.852 19.000 -0.136 0.000 0.822 125 A HN 0.839 nan 8.150 nan 0.000 0.443 126 W N 1.452 122.474 121.300 -0.462 0.000 2.304 126 W HA -0.211 4.451 4.660 0.003 0.000 0.315 126 W C 0.917 177.263 176.519 -0.289 0.000 1.233 126 W CA 2.162 59.236 57.345 -0.450 0.000 1.261 126 W CB -0.363 28.764 29.460 -0.556 0.000 1.150 126 W HN 0.415 nan 8.180 nan 0.000 0.494 127 N N 0.867 119.528 118.700 -0.065 0.000 2.398 127 N HA -0.063 4.679 4.740 0.004 0.000 0.188 127 N C 0.525 175.858 175.510 -0.295 0.000 1.122 127 N CA 0.794 53.745 53.050 -0.165 0.000 0.866 127 N CB 0.070 38.535 38.487 -0.036 0.000 0.970 127 N HN -0.008 nan 8.380 nan 0.000 0.462 128 S N -0.375 115.177 115.700 -0.246 0.000 2.603 128 S HA 0.241 4.713 4.470 0.004 0.000 0.268 128 S C 0.995 175.418 174.600 -0.294 0.000 1.317 128 S CA -0.588 57.505 58.200 -0.179 0.000 1.012 128 S CB 0.424 63.583 63.200 -0.069 0.000 0.926 128 S HN 0.010 nan 8.310 nan 0.000 0.539 129 F N 0.694 120.598 119.950 -0.077 0.000 2.325 129 F HA 0.023 4.552 4.527 0.004 0.000 0.299 129 F C 2.432 178.184 175.800 -0.080 0.000 1.090 129 F CA 0.419 58.373 58.000 -0.077 0.000 1.392 129 F CB -0.675 38.292 39.000 -0.055 0.000 1.053 129 F HN 0.403 nan 8.300 nan 0.000 0.521 130 V N -0.550 119.407 119.914 0.071 0.000 2.287 130 V HA -0.291 3.832 4.120 0.004 0.000 0.248 130 V C 2.302 178.360 176.094 -0.060 0.000 1.053 130 V CA 1.749 64.053 62.300 0.007 0.000 1.027 130 V CB -0.642 31.180 31.823 -0.001 0.000 0.646 130 V HN 0.164 nan 8.190 nan 0.000 0.447 131 V N -0.475 119.366 119.914 -0.123 0.000 2.427 131 V HA -0.254 3.868 4.120 0.004 0.000 0.248 131 V C 2.411 178.375 176.094 -0.217 0.000 1.051 131 V CA 2.233 64.418 62.300 -0.192 0.000 1.048 131 V CB -0.582 31.075 31.823 -0.276 0.000 0.666 131 V HN 0.543 nan 8.190 nan 0.000 0.456 132 K N -0.314 119.949 120.400 -0.228 0.000 2.057 132 K HA -0.185 4.137 4.320 0.004 0.000 0.207 132 K C 2.477 179.010 176.600 -0.111 0.000 1.049 132 K CA 1.690 57.852 56.287 -0.207 0.000 0.931 132 K CB -0.238 32.109 32.500 -0.255 0.000 0.714 132 K HN 0.407 nan 8.250 nan 0.000 0.440 133 S N 0.307 115.974 115.700 -0.056 0.000 2.383 133 S HA -0.083 4.390 4.470 0.004 0.000 0.227 133 S C 1.835 176.392 174.600 -0.073 0.000 1.026 133 S CA 0.731 58.910 58.200 -0.036 0.000 0.981 133 S CB -0.115 63.084 63.200 -0.001 0.000 0.818 133 S HN 0.213 nan 8.310 nan 0.000 0.472 134 L N 1.462 122.630 121.223 -0.091 0.000 2.083 134 L HA -0.004 4.338 4.340 0.004 0.000 0.209 134 L C 2.470 179.239 176.870 -0.169 0.000 1.083 134 L CA 1.183 55.949 54.840 -0.125 0.000 0.752 134 L CB -1.104 40.894 42.059 -0.102 0.000 0.899 134 L HN 0.184 nan 8.230 nan 0.000 0.433 135 V N -0.323 119.504 119.914 -0.145 0.000 2.261 135 V HA -0.322 3.800 4.120 0.004 0.000 0.246 135 V C 2.707 178.729 176.094 -0.120 0.000 1.047 135 V CA 1.727 63.949 62.300 -0.131 0.000 1.015 135 V CB -1.195 30.539 31.823 -0.149 0.000 0.642 135 V HN 0.502 nan 8.190 nan 0.000 0.446 136 A N -1.214 121.544 122.820 -0.103 0.000 1.940 136 A HA -0.320 4.002 4.320 0.004 0.000 0.219 136 A C 2.189 179.722 177.584 -0.085 0.000 1.176 136 A CA 2.190 54.181 52.037 -0.076 0.000 0.631 136 A CB -0.514 18.455 19.000 -0.052 0.000 0.814 136 A HN 0.637 nan 8.150 nan 0.000 0.446 137 Q N -0.998 118.727 119.800 -0.124 0.000 2.079 137 Q HA -0.193 4.149 4.340 0.004 0.000 0.200 137 Q C 2.370 178.219 176.000 -0.252 0.000 0.974 137 Q CA 1.557 57.276 55.803 -0.139 0.000 0.840 137 Q CB -0.135 28.517 28.738 -0.144 0.000 0.898 137 Q HN 0.791 nan 8.270 nan 0.000 0.430 138 Q N 0.335 119.863 119.800 -0.454 0.000 2.050 138 Q HA -0.212 4.130 4.340 0.004 0.000 0.202 138 Q C 1.866 177.833 176.000 -0.055 0.000 0.980 138 Q CA 1.470 56.996 55.803 -0.461 0.000 0.840 138 Q CB 0.008 28.553 28.738 -0.322 0.000 0.898 138 Q HN 0.407 nan 8.270 nan 0.000 0.424 139 E N 0.758 120.918 120.200 -0.067 0.000 2.051 139 E HA -0.193 4.160 4.350 0.004 0.000 0.192 139 E C 1.948 178.540 176.600 -0.013 0.000 0.991 139 E CA 0.913 57.291 56.400 -0.037 0.000 0.799 139 E CB -0.053 29.618 29.700 -0.049 0.000 0.748 139 E HN 0.157 nan 8.360 nan 0.000 0.449 140 K N 0.621 121.017 120.400 -0.007 0.000 2.097 140 K HA -0.132 4.191 4.320 0.004 0.000 0.206 140 K C 2.115 178.742 176.600 0.045 0.000 1.049 140 K CA 1.056 57.348 56.287 0.008 0.000 0.933 140 K CB -0.062 32.442 32.500 0.006 0.000 0.717 140 K HN 0.091 nan 8.250 nan 0.000 0.442 141 A N 1.115 124.013 122.820 0.130 0.000 1.873 141 A HA -0.087 4.235 4.320 0.004 0.000 0.215 141 A C 2.330 180.034 177.584 0.200 0.000 1.186 141 A CA 1.781 53.964 52.037 0.244 0.000 0.616 141 A CB -0.796 18.504 19.000 0.500 0.000 0.823 141 A HN 0.448 nan 8.150 nan 0.000 0.442 142 A N -0.086 122.827 122.820 0.155 0.000 1.908 142 A HA 0.096 4.418 4.320 0.004 0.000 0.218 142 A C 2.496 179.946 177.584 -0.223 0.000 1.181 142 A CA 2.307 54.175 52.037 -0.281 0.000 0.627 142 A CB -1.016 17.797 19.000 -0.311 0.000 0.818 142 A HN 1.093 nan 8.150 nan 0.000 0.445 143 A N -0.294 122.462 122.820 -0.107 0.000 1.930 143 A HA -0.141 4.181 4.320 0.004 0.000 0.217 143 A C 1.756 179.298 177.584 -0.071 0.000 1.175 143 A CA 1.779 53.769 52.037 -0.078 0.000 0.627 143 A CB -0.523 18.449 19.000 -0.047 0.000 0.815 143 A HN 0.451 nan 8.150 nan 0.000 0.443 144 D N -0.248 120.116 120.400 -0.059 0.000 2.144 144 D HA -0.117 4.525 4.640 0.004 0.000 0.199 144 D C 1.897 178.136 176.300 -0.102 0.000 0.984 144 D CA 1.912 55.877 54.000 -0.058 0.000 0.834 144 D CB -0.278 40.505 40.800 -0.030 0.000 0.955 144 D HN 0.476 nan 8.370 nan 0.000 0.465 145 V N -1.809 117.990 119.914 -0.192 0.000 3.633 145 V HA 0.122 4.244 4.120 0.004 0.000 0.283 145 V C 0.077 176.080 176.094 -0.151 0.000 1.305 145 V CA -0.167 61.970 62.300 -0.272 0.000 1.153 145 V CB -0.991 30.371 31.823 -0.768 0.000 0.950 145 V HN 0.084 nan 8.190 nan 0.000 0.432 146 Q N 0.103 119.838 119.800 -0.108 0.000 2.417 146 Q HA -0.217 4.125 4.340 0.004 0.000 0.350 146 Q C -0.065 175.914 176.000 -0.034 0.000 1.364 146 Q CA 0.637 56.408 55.803 -0.053 0.000 1.024 146 Q CB -1.508 27.224 28.738 -0.009 0.000 1.235 146 Q HN 0.684 nan 8.270 nan 0.000 0.388 147 L N 0.734 121.888 121.223 -0.115 0.000 2.559 147 L HA -0.080 4.262 4.340 0.004 0.000 0.274 147 L C 1.112 178.069 176.870 0.145 0.000 1.205 147 L CA 1.084 55.885 54.840 -0.065 0.000 0.907 147 L CB 0.514 42.355 42.059 -0.363 0.000 1.153 147 L HN 0.242 nan 8.230 nan 0.000 0.490 148 R N 3.527 124.112 120.500 0.141 0.000 2.335 148 R HA 0.448 4.790 4.340 0.004 0.000 0.210 148 R C 0.347 176.579 176.300 -0.113 0.000 0.892 148 R CA 0.483 56.616 56.100 0.054 0.000 1.048 148 R CB 0.684 30.989 30.300 0.010 0.000 1.067 148 R HN 0.796 nan 8.270 nan 0.000 0.524 149 G N -0.002 108.816 108.800 0.030 0.000 2.559 149 G HA2 0.440 4.402 3.960 0.004 0.000 0.291 149 G HA3 0.440 4.402 3.960 0.004 0.000 0.291 149 G C -1.475 173.534 174.900 0.181 0.000 1.424 149 G CA -0.317 44.740 45.100 -0.071 0.000 0.786 149 G HN -0.023 nan 8.290 nan 0.000 0.485 150 V N -1.969 118.039 119.914 0.156 0.000 3.007 150 V HA 0.909 5.031 4.120 0.004 0.000 0.311 150 V C -2.378 173.769 176.094 0.089 0.000 1.120 150 V CA -1.983 60.431 62.300 0.189 0.000 0.980 150 V CB 1.725 33.698 31.823 0.250 0.000 1.033 150 V HN 0.817 nan 8.190 nan 0.000 0.429 151 P HA 0.668 nan 4.420 nan 0.000 0.272 151 P C -0.545 176.844 177.300 0.149 0.000 1.230 151 P CA -0.012 63.147 63.100 0.098 0.000 0.788 151 P CB 1.436 33.138 31.700 0.003 0.000 0.949 152 A N 1.436 124.400 122.820 0.239 0.000 2.587 152 A HA 0.757 5.079 4.320 0.004 0.000 0.293 152 A C -1.235 176.499 177.584 0.250 0.000 1.087 152 A CA -0.704 51.462 52.037 0.215 0.000 0.692 152 A CB 1.900 21.092 19.000 0.321 0.000 1.291 152 A HN 0.617 nan 8.150 nan 0.000 0.407 153 M N 1.367 120.947 119.600 -0.033 0.000 2.322 153 M HA 0.725 5.207 4.480 0.004 0.000 0.286 153 M C -2.334 173.788 176.300 -0.297 0.000 1.111 153 M CA -0.289 55.026 55.300 0.026 0.000 0.941 153 M CB 1.332 34.013 32.600 0.135 0.000 1.671 153 M HN 0.631 nan 8.290 nan 0.000 0.470 154 F N 3.231 123.250 119.950 0.115 0.000 2.565 154 F HA 0.726 5.255 4.527 0.003 0.000 0.313 154 F C -0.642 175.176 175.800 0.030 0.000 1.091 154 F CA -0.855 57.201 58.000 0.094 0.000 0.915 154 F CB 2.188 41.268 39.000 0.133 0.000 1.208 154 F HN 0.174 nan 8.300 nan 0.000 0.453 155 V N 2.881 122.910 119.914 0.192 0.000 2.448 155 V HA 0.310 4.432 4.120 0.004 0.000 0.295 155 V C -0.104 176.030 176.094 0.065 0.000 1.025 155 V CA -1.139 61.219 62.300 0.096 0.000 0.859 155 V CB 1.381 33.246 31.823 0.069 0.000 0.988 155 V HN 0.863 nan 8.190 nan 0.000 0.431 156 N N 3.618 122.331 118.700 0.022 0.000 2.693 156 N HA -0.218 4.524 4.740 0.004 0.000 0.249 156 N C 1.232 176.718 175.510 -0.040 0.000 1.119 156 N CA 1.419 54.457 53.050 -0.019 0.000 0.717 156 N CB -0.954 37.514 38.487 -0.031 0.000 1.071 156 N HN 1.560 nan 8.380 nan 0.000 0.555 157 G N -0.760 108.044 108.800 0.006 0.000 2.233 157 G HA2 -0.380 3.582 3.960 0.004 0.000 0.270 157 G HA3 -0.380 3.582 3.960 0.004 0.000 0.270 157 G C 0.862 175.733 174.900 -0.049 0.000 1.011 157 G CA 1.339 46.434 45.100 -0.008 0.000 0.762 157 G HN 0.605 nan 8.290 nan 0.000 0.511 158 K N -2.122 118.205 120.400 -0.122 0.000 2.550 158 K HA 0.231 4.553 4.320 0.004 0.000 0.205 158 K C -0.282 176.039 176.600 -0.466 0.000 1.429 158 K CA 0.205 56.257 56.287 -0.392 0.000 0.997 158 K CB 0.984 33.036 32.500 -0.747 0.000 1.328 158 K HN 0.283 nan 8.250 nan 0.000 0.546 159 Y N 1.793 122.159 120.300 0.109 0.000 2.350 159 Y HA 0.340 4.892 4.550 0.003 0.000 0.338 159 Y C -0.470 175.466 175.900 0.061 0.000 0.961 159 Y CA -1.135 57.006 58.100 0.069 0.000 1.100 159 Y CB 1.649 40.024 38.460 -0.141 0.000 1.179 159 Y HN -0.101 nan 8.280 nan 0.000 0.454 160 Q N 3.976 123.885 119.800 0.180 0.000 2.303 160 Q HA 0.345 4.688 4.340 0.004 0.000 0.257 160 Q C -0.823 175.132 176.000 -0.075 0.000 0.941 160 Q CA -0.789 54.900 55.803 -0.190 0.000 0.931 160 Q CB 0.809 29.395 28.738 -0.252 0.000 1.215 160 Q HN 0.623 nan 8.270 nan 0.000 0.437 161 L N 3.690 124.813 121.223 -0.167 0.000 2.593 161 L HA -0.067 4.275 4.340 0.004 0.000 0.287 161 L C 0.156 176.992 176.870 -0.056 0.000 1.243 161 L CA 0.998 55.741 54.840 -0.161 0.000 0.890 161 L CB -0.254 41.603 42.059 -0.336 0.000 1.134 161 L HN 0.715 nan 8.230 nan 0.000 0.502 162 N N 4.852 123.547 118.700 -0.009 0.000 2.696 162 N HA 0.320 5.062 4.740 0.004 0.000 0.246 162 N C -1.913 173.662 175.510 0.108 0.000 1.057 162 N CA -1.838 51.239 53.050 0.045 0.000 0.867 162 N CB 1.466 39.967 38.487 0.022 0.000 1.141 162 N HN 0.159 nan 8.380 nan 0.000 0.517 163 P HA -0.184 nan 4.420 nan 0.000 0.215 163 P C 1.018 178.499 177.300 0.303 0.000 1.153 163 P CA 1.233 64.576 63.100 0.406 0.000 0.853 163 P CB 0.203 32.157 31.700 0.424 0.000 0.788 164 Q N -0.701 119.194 119.800 0.159 0.000 2.515 164 Q HA 0.025 4.367 4.340 0.004 0.000 0.212 164 Q C 1.569 177.614 176.000 0.075 0.000 0.970 164 Q CA 1.597 57.459 55.803 0.098 0.000 0.941 164 Q CB -1.075 27.694 28.738 0.051 0.000 0.998 164 Q HN 0.203 nan 8.270 nan 0.000 0.518 165 G N 0.251 109.097 108.800 0.076 0.000 3.042 165 G HA2 0.244 4.207 3.960 0.004 0.000 0.212 165 G HA3 0.244 4.207 3.960 0.004 0.000 0.212 165 G C 0.326 175.251 174.900 0.042 0.000 1.166 165 G CA -0.292 44.828 45.100 0.033 0.000 0.767 165 G HN 0.159 nan 8.290 nan 0.000 0.546 166 M N -0.221 119.445 119.600 0.111 0.000 2.679 166 M HA 0.342 4.824 4.480 0.004 0.000 0.287 166 M C -0.590 175.794 176.300 0.140 0.000 1.202 166 M CA -0.703 54.660 55.300 0.105 0.000 0.911 166 M CB 1.292 33.956 32.600 0.106 0.000 1.556 166 M HN -0.204 nan 8.290 nan 0.000 0.511 167 D N 0.648 121.124 120.400 0.126 0.000 2.313 167 D HA 0.143 4.785 4.640 0.004 0.000 0.239 167 D C 0.211 176.650 176.300 0.232 0.000 1.142 167 D CA 0.129 54.208 54.000 0.132 0.000 0.847 167 D CB 1.197 42.037 40.800 0.067 0.000 1.082 167 D HN 0.722 nan 8.370 nan 0.000 0.480 168 T N -0.935 113.721 114.554 0.171 0.000 3.069 168 T HA -0.046 4.306 4.350 0.004 0.000 0.252 168 T C 1.779 176.493 174.700 0.022 0.000 1.053 168 T CA 0.172 62.326 62.100 0.089 0.000 0.964 168 T CB 0.049 68.895 68.868 -0.037 0.000 1.005 168 T HN 0.264 nan 8.240 nan 0.000 0.532 169 S N 1.532 117.260 115.700 0.046 0.000 2.419 169 S HA -0.093 4.379 4.470 0.004 0.000 0.235 169 S C 0.828 175.446 174.600 0.030 0.000 1.019 169 S CA 0.428 58.643 58.200 0.026 0.000 0.982 169 S CB -0.586 62.630 63.200 0.027 0.000 0.789 169 S HN 0.745 nan 8.310 nan 0.000 0.490 170 N N -0.996 117.738 118.700 0.057 0.000 2.225 170 N HA 0.255 4.998 4.740 0.004 0.000 0.298 170 N C 0.445 176.016 175.510 0.101 0.000 1.076 170 N CA -0.667 52.420 53.050 0.062 0.000 0.792 170 N CB 1.274 39.796 38.487 0.058 0.000 1.498 170 N HN -0.049 nan 8.380 nan 0.000 0.474 171 M N 1.513 121.162 119.600 0.082 0.000 2.099 171 M HA -0.089 4.393 4.480 0.004 0.000 0.262 171 M C 0.881 177.271 176.300 0.150 0.000 1.067 171 M CA 1.583 56.951 55.300 0.113 0.000 1.124 171 M CB -0.974 31.666 32.600 0.068 0.000 1.353 171 M HN 0.604 nan 8.290 nan 0.000 0.410 172 D N -0.091 120.366 120.400 0.095 0.000 2.144 172 D HA -0.096 4.547 4.640 0.004 0.000 0.199 172 D C 2.198 178.544 176.300 0.078 0.000 0.984 172 D CA 1.027 55.071 54.000 0.074 0.000 0.834 172 D CB -0.253 40.574 40.800 0.046 0.000 0.955 172 D HN 0.169 nan 8.370 nan 0.000 0.465 173 V N 1.124 121.091 119.914 0.089 0.000 2.295 173 V HA -0.229 3.893 4.120 0.004 0.000 0.246 173 V C 2.195 178.351 176.094 0.104 0.000 1.049 173 V CA 1.258 63.605 62.300 0.078 0.000 1.024 173 V CB -0.645 31.221 31.823 0.071 0.000 0.648 173 V HN 0.046 nan 8.190 nan 0.000 0.447 174 F N 0.921 120.888 119.950 0.029 0.000 2.043 174 F HA -0.241 4.287 4.527 0.003 0.000 0.297 174 F C 2.317 178.159 175.800 0.070 0.000 1.121 174 F CA 2.162 60.190 58.000 0.047 0.000 1.199 174 F CB -0.564 38.452 39.000 0.026 0.000 0.968 174 F HN -0.055 nan 8.300 nan 0.000 0.478 175 V N 1.719 121.684 119.914 0.085 0.000 2.324 175 V HA -0.392 3.731 4.120 0.004 0.000 0.250 175 V C 2.547 178.610 176.094 -0.052 0.000 1.060 175 V CA 2.404 64.695 62.300 -0.016 0.000 1.042 175 V CB -1.179 30.681 31.823 0.061 0.000 0.650 175 V HN 0.651 nan 8.190 nan 0.000 0.450 176 Q N -0.121 119.668 119.800 -0.019 0.000 2.119 176 Q HA -0.262 4.080 4.340 0.004 0.000 0.201 176 Q C 2.050 178.035 176.000 -0.025 0.000 0.972 176 Q CA 1.931 57.728 55.803 -0.010 0.000 0.847 176 Q CB -0.393 28.348 28.738 0.005 0.000 0.903 176 Q HN 0.688 nan 8.270 nan 0.000 0.433 177 Q N -0.671 119.089 119.800 -0.066 0.000 2.230 177 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 177 Q C 1.661 177.607 176.000 -0.089 0.000 0.963 177 Q CA 1.163 56.924 55.803 -0.071 0.000 0.866 177 Q CB -0.083 28.601 28.738 -0.091 0.000 0.931 177 Q HN 0.438 nan 8.270 nan 0.000 0.452 178 Y N 1.040 121.136 120.300 -0.340 0.000 2.184 178 Y HA -0.130 4.423 4.550 0.004 0.000 0.290 178 Y C 2.335 178.142 175.900 -0.156 0.000 1.129 178 Y CA 1.239 59.141 58.100 -0.330 0.000 1.144 178 Y CB -0.307 37.803 38.460 -0.583 0.000 0.995 178 Y HN 0.064 nan 8.280 nan 0.000 0.513 179 A N 0.136 123.014 122.820 0.096 0.000 1.877 179 A HA -0.208 4.114 4.320 0.004 0.000 0.216 179 A C 1.944 179.541 177.584 0.021 0.000 1.186 179 A CA 2.059 54.136 52.037 0.066 0.000 0.620 179 A CB -0.925 18.102 19.000 0.044 0.000 0.822 179 A HN 0.510 nan 8.150 nan 0.000 0.443 180 D N -0.434 119.982 120.400 0.026 0.000 2.116 180 D HA -0.120 4.522 4.640 0.004 0.000 0.193 180 D C 2.015 178.351 176.300 0.059 0.000 0.998 180 D CA 1.970 56.007 54.000 0.062 0.000 0.836 180 D CB -0.783 40.076 40.800 0.098 0.000 0.951 180 D HN 0.422 nan 8.370 nan 0.000 0.449 181 T N 0.557 115.124 114.554 0.022 0.000 2.746 181 T HA -0.085 4.267 4.350 0.004 0.000 0.267 181 T C 2.279 176.884 174.700 -0.158 0.000 1.039 181 T CA 0.730 62.793 62.100 -0.061 0.000 1.142 181 T CB -0.337 68.493 68.868 -0.063 0.000 0.866 181 T HN -0.028 nan 8.240 nan 0.000 0.444 182 V N 1.622 121.441 119.914 -0.159 0.000 2.287 182 V HA -0.234 3.888 4.120 0.004 0.000 0.248 182 V C 2.507 178.541 176.094 -0.100 0.000 1.053 182 V CA 1.848 64.073 62.300 -0.126 0.000 1.027 182 V CB -0.570 31.213 31.823 -0.065 0.000 0.646 182 V HN 0.449 nan 8.190 nan 0.000 0.447 183 K N -0.830 119.533 120.400 -0.062 0.000 2.020 183 K HA -0.280 4.042 4.320 0.004 0.000 0.212 183 K C 2.262 178.802 176.600 -0.100 0.000 1.050 183 K CA 2.343 58.597 56.287 -0.055 0.000 0.929 183 K CB -0.485 32.009 32.500 -0.010 0.000 0.714 183 K HN 0.503 nan 8.250 nan 0.000 0.443 184 Y N 1.129 121.271 120.300 -0.264 0.000 2.053 184 Y HA -0.305 4.247 4.550 0.003 0.000 0.277 184 Y C 1.849 177.500 175.900 -0.415 0.000 1.159 184 Y CA 1.714 59.568 58.100 -0.411 0.000 1.125 184 Y CB -0.522 37.432 38.460 -0.843 0.000 0.969 184 Y HN 0.064 nan 8.280 nan 0.000 0.492 185 L N 0.506 121.458 121.223 -0.453 0.000 2.079 185 L HA -0.217 4.125 4.340 0.004 0.000 0.210 185 L C 2.851 179.526 176.870 -0.325 0.000 1.081 185 L CA 2.209 56.730 54.840 -0.532 0.000 0.752 185 L CB -1.800 40.037 42.059 -0.369 0.000 0.896 185 L HN 0.562 nan 8.230 nan 0.000 0.433 186 S N -1.183 114.385 115.700 -0.219 0.000 2.442 186 S HA -0.155 4.317 4.470 0.004 0.000 0.236 186 S C 1.341 175.850 174.600 -0.152 0.000 1.007 186 S CA 1.029 59.148 58.200 -0.135 0.000 0.965 186 S CB -0.385 62.758 63.200 -0.095 0.000 0.773 186 S HN 0.627 nan 8.310 nan 0.000 0.504 187 E N 0.533 120.592 120.200 -0.236 0.000 2.499 187 E HA 0.332 4.684 4.350 0.004 0.000 0.199 187 E C -0.313 176.129 176.600 -0.264 0.000 1.016 187 E CA -0.414 55.860 56.400 -0.210 0.000 0.933 187 E CB 0.272 29.858 29.700 -0.191 0.000 1.050 187 E HN 0.170 nan 8.360 nan 0.000 0.462 188 K N 0.000 120.214 120.400 -0.309 0.000 2.780 188 K HA 0.000 4.322 4.320 0.004 0.000 0.191 188 K CA 0.000 56.126 56.287 -0.269 0.000 0.838 188 K CB 0.000 32.389 32.500 -0.184 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543