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 3mng_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.535 177.584 -0.082 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 P HA 0.418 nan 4.420 nan 0.000 0.275 2 P C 0.183 177.419 177.300 -0.106 0.000 1.227 2 P CA -0.280 62.762 63.100 -0.098 0.000 0.781 2 P CB 0.672 32.327 31.700 -0.075 0.000 0.906 3 I N 2.830 123.312 120.570 -0.147 0.000 2.754 3 I HA 0.095 4.265 4.170 -0.001 0.000 0.285 3 I C 0.434 176.493 176.117 -0.097 0.000 1.166 3 I CA 0.267 61.485 61.300 -0.137 0.000 1.417 3 I CB 0.210 38.093 38.000 -0.195 0.000 1.382 3 I HN 0.426 nan 8.210 nan 0.000 0.588 4 K N 5.228 125.587 120.400 -0.069 0.000 2.509 4 K HA 0.478 4.798 4.320 -0.001 0.000 0.266 4 K C -1.322 175.258 176.600 -0.033 0.000 0.987 4 K CA -0.982 55.278 56.287 -0.045 0.000 0.868 4 K CB 1.415 33.894 32.500 -0.036 0.000 1.421 4 K HN 0.286 nan 8.250 nan 0.000 0.444 5 V N 1.414 121.316 119.914 -0.020 0.000 2.720 5 V HA 0.119 4.238 4.120 -0.001 0.000 0.307 5 V C 1.457 177.542 176.094 -0.015 0.000 1.071 5 V CA 2.118 64.410 62.300 -0.013 0.000 1.199 5 V CB 0.100 31.920 31.823 -0.005 0.000 0.900 5 V HN 1.142 nan 8.190 nan 0.000 0.494 6 G N 3.611 112.403 108.800 -0.013 0.000 2.241 6 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.244 6 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.244 6 G C -0.026 174.866 174.900 -0.014 0.000 0.998 6 G CA 0.085 45.178 45.100 -0.012 0.000 0.621 6 G HN 0.674 nan 8.290 nan 0.000 0.519 7 D N 1.301 121.689 120.400 -0.020 0.000 2.339 7 D HA 0.589 5.229 4.640 -0.001 0.000 0.245 7 D C 0.857 177.149 176.300 -0.013 0.000 1.115 7 D CA 0.714 54.701 54.000 -0.021 0.000 0.917 7 D CB 1.214 41.993 40.800 -0.035 0.000 1.192 7 D HN 0.719 nan 8.370 nan 0.000 0.428 8 A N 1.882 124.699 122.820 -0.006 0.000 2.440 8 A HA 0.211 4.531 4.320 -0.001 0.000 0.251 8 A C 0.391 177.986 177.584 0.018 0.000 1.089 8 A CA -0.405 51.637 52.037 0.008 0.000 0.779 8 A CB 0.000 19.007 19.000 0.012 0.000 1.022 8 A HN 0.637 nan 8.150 nan 0.000 0.492 9 I N 4.482 125.078 120.570 0.043 0.000 2.683 9 I HA 0.161 4.331 4.170 -0.001 0.000 0.286 9 I C -1.554 174.626 176.117 0.104 0.000 1.175 9 I CA -1.253 60.105 61.300 0.097 0.000 1.429 9 I CB 0.801 38.882 38.000 0.134 0.000 1.371 9 I HN 0.512 nan 8.210 nan 0.000 0.569 10 P HA 0.097 nan 4.420 nan 0.000 0.274 10 P C -0.994 176.374 177.300 0.113 0.000 1.231 10 P CA -0.514 62.631 63.100 0.075 0.000 0.790 10 P CB 0.927 32.637 31.700 0.017 0.000 0.951 11 A N 2.777 125.636 122.820 0.064 0.000 3.074 11 A HA 0.268 4.588 4.320 -0.001 0.000 0.251 11 A C 0.384 177.991 177.584 0.039 0.000 1.695 11 A CA -0.331 51.734 52.037 0.047 0.000 1.343 11 A CB -1.166 17.848 19.000 0.023 0.000 1.078 11 A HN 0.350 nan 8.150 nan 0.000 0.644 12 V N 0.960 120.922 119.914 0.080 0.000 2.498 12 V HA 0.114 4.234 4.120 -0.001 0.000 0.279 12 V C 0.613 176.695 176.094 -0.019 0.000 1.048 12 V CA -0.443 61.899 62.300 0.070 0.000 0.967 12 V CB 1.352 33.294 31.823 0.200 0.000 0.988 12 V HN 0.786 nan 8.190 nan 0.000 0.473 13 E N 3.831 123.981 120.200 -0.084 0.000 2.259 13 E HA 0.495 4.844 4.350 -0.001 0.000 0.281 13 E C -0.523 175.831 176.600 -0.410 0.000 1.037 13 E CA -0.371 55.881 56.400 -0.246 0.000 0.854 13 E CB 1.360 30.921 29.700 -0.232 0.000 1.051 13 E HN 0.628 nan 8.360 nan 0.000 0.409 14 V N 1.193 120.754 119.914 -0.588 0.000 3.119 14 V HA 0.728 4.848 4.120 -0.001 0.000 0.311 14 V C -1.065 174.413 176.094 -1.027 0.000 1.259 14 V CA -0.897 61.013 62.300 -0.650 0.000 1.067 14 V CB 1.292 32.961 31.823 -0.258 0.000 1.123 14 V HN 0.553 nan 8.190 nan 0.000 0.463 15 F N -0.509 119.395 119.950 -0.076 0.000 2.588 15 F HA 0.796 5.323 4.527 -0.000 0.000 0.314 15 F C -0.136 175.608 175.800 -0.093 0.000 1.069 15 F CA -0.488 57.459 58.000 -0.088 0.000 0.931 15 F CB 2.055 40.995 39.000 -0.100 0.000 1.260 15 F HN 0.748 nan 8.300 nan 0.000 0.465 16 E N 0.355 120.599 120.200 0.074 0.000 2.265 16 E HA 0.481 4.831 4.350 -0.001 0.000 0.262 16 E C 0.515 177.120 176.600 0.008 0.000 0.889 16 E CA 0.167 56.573 56.400 0.010 0.000 0.789 16 E CB 1.509 31.187 29.700 -0.037 0.000 1.221 16 E HN 0.837 nan 8.360 nan 0.000 0.414 17 G N 4.382 113.187 108.800 0.009 0.000 2.550 17 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.233 17 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.233 17 G C 0.113 175.000 174.900 -0.022 0.000 1.170 17 G CA 0.731 45.842 45.100 0.019 0.000 0.693 17 G HN 0.541 nan 8.290 nan 0.000 0.512 18 E N -0.140 119.998 120.200 -0.104 0.000 2.390 18 E HA 0.418 4.767 4.350 -0.001 0.000 0.277 18 E C -2.403 174.000 176.600 -0.328 0.000 0.939 18 E CA -1.804 54.411 56.400 -0.308 0.000 0.769 18 E CB 2.439 32.063 29.700 -0.127 0.000 1.251 18 E HN -0.007 nan 8.360 nan 0.000 0.450 19 P HA -0.088 nan 4.420 nan 0.000 0.222 19 P C 0.959 178.062 177.300 -0.328 0.000 1.147 19 P CA 1.009 63.800 63.100 -0.514 0.000 0.790 19 P CB 0.189 31.547 31.700 -0.569 0.000 0.780 20 G N -1.637 107.074 108.800 -0.149 0.000 3.042 20 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.212 20 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.212 20 G C 0.427 175.375 174.900 0.079 0.000 1.166 20 G CA 0.009 45.099 45.100 -0.016 0.000 0.767 20 G HN 0.204 nan 8.290 nan 0.000 0.546 21 N N 1.082 119.841 118.700 0.097 0.000 2.527 21 N HA 0.252 4.992 4.740 -0.001 0.000 0.236 21 N C -0.333 175.247 175.510 0.117 0.000 0.999 21 N CA -0.291 52.807 53.050 0.079 0.000 0.935 21 N CB 0.398 38.903 38.487 0.030 0.000 1.132 21 N HN 0.072 nan 8.380 nan 0.000 0.511 22 K N 1.346 121.781 120.400 0.059 0.000 2.174 22 K HA 0.505 4.824 4.320 -0.001 0.000 0.275 22 K C -0.772 175.732 176.600 -0.160 0.000 1.015 22 K CA -0.765 55.465 56.287 -0.096 0.000 0.933 22 K CB 1.683 34.141 32.500 -0.071 0.000 1.025 22 K HN 0.108 nan 8.250 nan 0.000 0.463 23 V N 2.487 122.239 119.914 -0.271 0.000 2.577 23 V HA 0.165 4.284 4.120 -0.001 0.000 0.303 23 V C -0.632 175.320 176.094 -0.236 0.000 1.042 23 V CA -1.078 61.090 62.300 -0.220 0.000 0.872 23 V CB 1.764 33.457 31.823 -0.216 0.000 0.998 23 V HN 0.761 nan 8.190 nan 0.000 0.423 24 N N 3.952 122.551 118.700 -0.169 0.000 2.426 24 N HA 0.329 5.069 4.740 -0.001 0.000 0.257 24 N C 0.879 176.328 175.510 -0.102 0.000 1.002 24 N CA -0.307 52.668 53.050 -0.125 0.000 0.942 24 N CB 1.708 40.146 38.487 -0.082 0.000 1.112 24 N HN 0.675 nan 8.380 nan 0.000 0.499 25 L N 2.886 124.071 121.223 -0.064 0.000 2.187 25 L HA -0.174 4.166 4.340 -0.001 0.000 0.213 25 L C 2.277 179.204 176.870 0.095 0.000 1.100 25 L CA 1.240 56.079 54.840 -0.001 0.000 0.765 25 L CB -0.260 41.842 42.059 0.072 0.000 0.904 25 L HN 0.590 nan 8.230 nan 0.000 0.437 26 A N -0.142 122.722 122.820 0.073 0.000 1.930 26 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 26 A C 2.166 179.779 177.584 0.049 0.000 1.175 26 A CA 1.364 53.454 52.037 0.089 0.000 0.627 26 A CB -0.265 18.770 19.000 0.060 0.000 0.815 26 A HN 0.441 nan 8.150 nan 0.000 0.443 27 E N -0.673 119.520 120.200 -0.012 0.000 2.072 27 E HA -0.135 4.215 4.350 -0.001 0.000 0.190 27 E C 1.901 178.444 176.600 -0.094 0.000 0.982 27 E CA 0.978 57.352 56.400 -0.043 0.000 0.803 27 E CB -0.244 29.420 29.700 -0.059 0.000 0.755 27 E HN 0.467 nan 8.360 nan 0.000 0.453 28 L N 0.129 121.236 121.223 -0.194 0.000 2.043 28 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 28 L C 1.353 177.945 176.870 -0.462 0.000 1.075 28 L CA 1.763 56.356 54.840 -0.412 0.000 0.752 28 L CB -0.166 41.490 42.059 -0.671 0.000 0.891 28 L HN 0.040 nan 8.230 nan 0.000 0.432 29 F N -0.676 119.258 119.950 -0.027 0.000 2.664 29 F HA 0.272 4.798 4.527 -0.001 0.000 0.303 29 F C 1.065 176.861 175.800 -0.007 0.000 1.092 29 F CA -0.455 57.537 58.000 -0.014 0.000 1.305 29 F CB -0.461 38.535 39.000 -0.006 0.000 1.054 29 F HN -0.079 nan 8.300 nan 0.000 0.565 30 K N 0.538 120.999 120.400 0.100 0.000 2.368 30 K HA 0.350 4.670 4.320 -0.001 0.000 0.282 30 K C 1.246 177.874 176.600 0.047 0.000 1.035 30 K CA 0.778 57.104 56.287 0.064 0.000 0.973 30 K CB 0.352 32.870 32.500 0.030 0.000 0.957 30 K HN 0.378 nan 8.250 nan 0.000 0.474 31 G N 3.067 111.896 108.800 0.048 0.000 2.168 31 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.257 31 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.257 31 G C -0.390 174.535 174.900 0.042 0.000 0.997 31 G CA 0.456 45.578 45.100 0.035 0.000 0.708 31 G HN 0.535 nan 8.290 nan 0.000 0.520 32 K N -0.864 119.577 120.400 0.069 0.000 2.509 32 K HA 0.555 4.875 4.320 -0.001 0.000 0.266 32 K C -0.526 176.139 176.600 0.109 0.000 0.987 32 K CA -0.984 55.352 56.287 0.082 0.000 0.868 32 K CB 1.955 34.507 32.500 0.087 0.000 1.421 32 K HN 0.173 nan 8.250 nan 0.000 0.444 33 K N 0.265 120.725 120.400 0.099 0.000 2.206 33 K HA 0.635 4.954 4.320 -0.001 0.000 0.264 33 K C -0.425 176.263 176.600 0.147 0.000 0.967 33 K CA -0.436 55.909 56.287 0.096 0.000 0.844 33 K CB 1.356 33.892 32.500 0.060 0.000 1.099 33 K HN 0.755 nan 8.250 nan 0.000 0.441 34 G N 1.226 110.123 108.800 0.161 0.000 2.725 34 G HA2 0.562 4.522 3.960 -0.001 0.000 0.288 34 G HA3 0.562 4.522 3.960 -0.001 0.000 0.288 34 G C -1.679 173.251 174.900 0.050 0.000 1.399 34 G CA -0.573 44.679 45.100 0.254 0.000 0.859 34 G HN 0.432 nan 8.290 nan 0.000 0.479 35 V N 0.317 120.314 119.914 0.137 0.000 2.604 35 V HA 0.617 4.736 4.120 -0.001 0.000 0.305 35 V C -0.886 175.238 176.094 0.050 0.000 1.043 35 V CA -0.736 61.582 62.300 0.030 0.000 0.888 35 V CB 1.616 33.491 31.823 0.088 0.000 0.995 35 V HN 0.690 nan 8.190 nan 0.000 0.429 36 L N 6.420 127.607 121.223 -0.059 0.000 2.341 36 L HA 0.812 5.152 4.340 -0.001 0.000 0.278 36 L C -0.903 175.915 176.870 -0.087 0.000 1.005 36 L CA -0.164 54.663 54.840 -0.022 0.000 0.818 36 L CB 1.316 43.379 42.059 0.008 0.000 1.259 36 L HN 0.603 nan 8.230 nan 0.000 0.418 37 F N 2.226 121.867 119.950 -0.515 0.000 2.576 37 F HA 0.959 5.485 4.527 -0.000 0.000 0.313 37 F C -0.008 175.239 175.800 -0.921 0.000 1.078 37 F CA -0.966 56.550 58.000 -0.806 0.000 0.921 37 F CB 1.401 39.901 39.000 -0.833 0.000 1.232 37 F HN 0.610 nan 8.300 nan 0.000 0.459 38 G N 1.204 109.228 108.800 -1.293 0.000 2.416 38 G HA2 0.644 4.604 3.960 -0.001 0.000 0.329 38 G HA3 0.644 4.604 3.960 -0.001 0.000 0.329 38 G C -1.445 173.348 174.900 -0.178 0.000 1.173 38 G CA -0.845 43.798 45.100 -0.761 0.000 0.929 38 G HN 1.357 nan 8.290 nan 0.000 0.475 39 V N 0.241 120.120 119.914 -0.057 0.000 2.823 39 V HA 0.643 4.763 4.120 -0.001 0.000 0.312 39 V C -2.207 173.880 176.094 -0.012 0.000 1.072 39 V CA -2.290 60.064 62.300 0.090 0.000 0.937 39 V CB 2.377 34.299 31.823 0.165 0.000 1.013 39 V HN 0.424 nan 8.190 nan 0.000 0.430 40 P HA 0.157 nan 4.420 nan 0.000 0.216 40 P C 0.637 177.701 177.300 -0.392 0.000 1.150 40 P CA 1.855 64.843 63.100 -0.188 0.000 0.837 40 P CB 0.103 31.736 31.700 -0.111 0.000 0.786 41 G N -1.960 106.645 108.800 -0.325 0.000 2.752 41 G HA2 0.523 4.482 3.960 -0.001 0.000 0.298 41 G HA3 0.523 4.482 3.960 -0.001 0.000 0.298 41 G C -1.248 173.288 174.900 -0.607 0.000 1.434 41 G CA -0.140 44.707 45.100 -0.421 0.000 1.004 41 G HN 0.155 nan 8.290 nan 0.000 0.560 42 A N 1.073 123.383 122.820 -0.851 0.000 2.565 42 A HA 0.532 4.851 4.320 -0.001 0.000 0.237 42 A C 0.821 177.813 177.584 -0.986 0.000 1.053 42 A CA 0.912 51.934 52.037 -1.692 0.000 0.755 42 A CB -0.543 17.866 19.000 -0.985 0.000 0.980 42 A HN 1.736 nan 8.150 nan 0.000 0.506 43 F N -0.754 118.431 119.950 -1.274 0.000 2.794 43 F HA -0.240 4.287 4.527 -0.000 0.000 0.335 43 F C 1.334 177.093 175.800 -0.068 0.000 0.653 43 F CA 1.401 59.223 58.000 -0.295 0.000 1.266 43 F CB -2.401 36.520 39.000 -0.132 0.000 1.666 43 F HN 0.940 nan 8.300 nan 0.000 0.314 44 T N -2.725 111.832 114.554 0.006 0.000 2.918 44 T HA 0.528 4.877 4.350 -0.001 0.000 0.283 44 T C -1.392 173.404 174.700 0.160 0.000 1.001 44 T CA -1.442 60.729 62.100 0.119 0.000 1.041 44 T CB 2.333 71.287 68.868 0.143 0.000 1.028 44 T HN -0.231 nan 8.240 nan 0.000 0.511 45 P HA 0.072 nan 4.420 nan 0.000 0.214 45 P C 1.843 179.231 177.300 0.147 0.000 1.162 45 P CA 1.235 64.426 63.100 0.152 0.000 0.879 45 P CB -0.419 31.352 31.700 0.118 0.000 0.786 46 G N -0.692 108.187 108.800 0.133 0.000 2.418 46 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 46 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 46 G C 1.558 176.561 174.900 0.172 0.000 1.158 46 G CA 0.976 46.149 45.100 0.122 0.000 0.771 46 G HN 0.230 nan 8.290 nan 0.000 0.545 47 C N 0.786 120.218 119.300 0.220 0.000 2.413 47 C HA -0.010 4.449 4.460 -0.001 0.000 0.276 47 C C 3.364 178.583 174.990 0.383 0.000 1.248 47 C CA 1.326 60.550 59.018 0.343 0.000 1.742 47 C CB -0.868 27.034 27.740 0.271 0.000 2.017 47 C HN 0.390 nan 8.230 nan 0.000 0.481 48 S N 0.170 116.064 115.700 0.323 0.000 2.425 48 S HA -0.048 4.421 4.470 -0.001 0.000 0.225 48 S C 1.799 176.408 174.600 0.015 0.000 1.024 48 S CA 0.866 59.183 58.200 0.194 0.000 0.951 48 S CB -0.116 63.336 63.200 0.419 0.000 0.796 48 S HN 0.662 nan 8.310 nan 0.000 0.498 49 K N 0.297 120.762 120.400 0.109 0.000 2.262 49 K HA 0.166 4.486 4.320 -0.001 0.000 0.200 49 K C 1.376 178.008 176.600 0.053 0.000 1.049 49 K CA 1.000 57.342 56.287 0.091 0.000 0.979 49 K CB 0.193 32.754 32.500 0.101 0.000 0.773 49 K HN 0.190 nan 8.250 nan 0.000 0.474 50 T N -1.456 113.135 114.554 0.062 0.000 3.321 50 T HA 0.014 4.363 4.350 -0.001 0.000 0.251 50 T C 1.387 176.137 174.700 0.082 0.000 0.999 50 T CA -0.052 62.076 62.100 0.047 0.000 1.186 50 T CB -0.199 68.691 68.868 0.036 0.000 1.163 50 T HN 0.235 nan 8.240 nan 0.000 0.399 51 H N 0.613 119.695 119.070 0.022 0.000 2.261 51 H HA 0.003 4.559 4.556 -0.001 0.000 0.301 51 H C 2.345 177.695 175.328 0.037 0.000 1.067 51 H CA 1.328 57.399 56.048 0.038 0.000 1.297 51 H CB -0.052 29.795 29.762 0.141 0.000 1.377 51 H HN 0.060 nan 8.280 nan 0.000 0.492 52 L N 1.527 122.822 121.223 0.120 0.000 1.989 52 L HA -0.084 4.256 4.340 -0.001 0.000 0.211 52 L C -0.983 175.838 176.870 -0.081 0.000 1.071 52 L CA 1.650 56.479 54.840 -0.019 0.000 0.749 52 L CB -1.182 40.641 42.059 -0.393 0.000 0.890 52 L HN 0.239 nan 8.230 nan 0.000 0.431 53 P HA -0.089 nan 4.420 nan 0.000 0.218 53 P C 1.685 178.942 177.300 -0.072 0.000 1.148 53 P CA 1.819 64.870 63.100 -0.082 0.000 0.822 53 P CB -0.486 31.186 31.700 -0.047 0.000 0.784 54 G N -0.835 107.903 108.800 -0.104 0.000 2.418 54 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 54 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 54 G C 1.277 175.996 174.900 -0.303 0.000 1.158 54 G CA 0.356 45.332 45.100 -0.208 0.000 0.771 54 G HN 0.152 nan 8.290 nan 0.000 0.545 55 F N 0.468 120.272 119.950 -0.243 0.000 2.234 55 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 55 F C 2.812 178.547 175.800 -0.109 0.000 1.087 55 F CA 0.597 58.453 58.000 -0.240 0.000 1.340 55 F CB -0.302 38.430 39.000 -0.446 0.000 1.031 55 F HN -0.027 nan 8.300 nan 0.000 0.500 56 V N -0.207 119.741 119.914 0.056 0.000 2.270 56 V HA -0.278 3.842 4.120 -0.001 0.000 0.245 56 V C 2.359 178.449 176.094 -0.007 0.000 1.043 56 V CA 2.166 64.479 62.300 0.022 0.000 1.014 56 V CB -0.566 31.255 31.823 -0.004 0.000 0.645 56 V HN 0.220 nan 8.190 nan 0.000 0.447 57 E N 0.195 120.372 120.200 -0.038 0.000 2.110 57 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 57 E C 2.001 178.568 176.600 -0.056 0.000 0.988 57 E CA 1.168 57.540 56.400 -0.047 0.000 0.804 57 E CB -0.168 29.495 29.700 -0.061 0.000 0.745 57 E HN 0.513 nan 8.360 nan 0.000 0.458 58 Q N -0.452 119.297 119.800 -0.087 0.000 2.282 58 Q HA 0.248 4.587 4.340 -0.001 0.000 0.205 58 Q C 1.422 177.402 176.000 -0.033 0.000 0.915 58 Q CA 0.561 56.311 55.803 -0.089 0.000 0.949 58 Q CB 0.571 29.199 28.738 -0.183 0.000 1.035 58 Q HN 0.370 nan 8.270 nan 0.000 0.484 59 A N 1.089 123.908 122.820 -0.002 0.000 1.892 59 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 59 A C 1.925 179.520 177.584 0.018 0.000 1.188 59 A CA 1.752 53.806 52.037 0.028 0.000 0.631 59 A CB -0.152 18.864 19.000 0.026 0.000 0.822 59 A HN 0.285 nan 8.150 nan 0.000 0.447 60 E N 0.034 120.236 120.200 0.004 0.000 2.077 60 E HA -0.005 4.345 4.350 -0.001 0.000 0.193 60 E C 2.250 178.850 176.600 0.000 0.000 0.989 60 E CA 1.309 57.710 56.400 0.002 0.000 0.800 60 E CB -0.510 29.188 29.700 -0.004 0.000 0.746 60 E HN 0.585 nan 8.360 nan 0.000 0.452 61 A N 0.702 123.516 122.820 -0.010 0.000 1.908 61 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 61 A C 2.203 179.786 177.584 -0.001 0.000 1.181 61 A CA 1.319 53.347 52.037 -0.014 0.000 0.627 61 A CB -0.735 18.244 19.000 -0.036 0.000 0.818 61 A HN 0.194 nan 8.150 nan 0.000 0.445 62 L N -0.914 120.316 121.223 0.013 0.000 2.056 62 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 62 L C 2.555 179.449 176.870 0.040 0.000 1.078 62 L CA 1.681 56.545 54.840 0.040 0.000 0.749 62 L CB -0.408 41.699 42.059 0.081 0.000 0.901 62 L HN 0.318 nan 8.230 nan 0.000 0.433 63 K N 0.156 120.576 120.400 0.034 0.000 2.103 63 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 63 K C 2.183 178.796 176.600 0.021 0.000 1.048 63 K CA 1.357 57.661 56.287 0.028 0.000 0.930 63 K CB -0.319 32.194 32.500 0.022 0.000 0.716 63 K HN 0.301 nan 8.250 nan 0.000 0.444 64 A N 1.502 124.330 122.820 0.014 0.000 2.019 64 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 64 A C 1.502 179.093 177.584 0.012 0.000 1.164 64 A CA 1.391 53.433 52.037 0.010 0.000 0.644 64 A CB -0.064 18.938 19.000 0.003 0.000 0.805 64 A HN 0.073 nan 8.150 nan 0.000 0.449 65 K N -1.202 119.208 120.400 0.017 0.000 2.437 65 K HA 0.217 4.536 4.320 -0.001 0.000 0.198 65 K C 1.010 177.625 176.600 0.025 0.000 1.024 65 K CA 0.649 56.948 56.287 0.020 0.000 1.148 65 K CB -0.057 32.457 32.500 0.022 0.000 0.860 65 K HN 0.746 nan 8.250 nan 0.000 0.515 66 G N 1.032 109.848 108.800 0.026 0.000 2.157 66 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.248 66 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.248 66 G C 0.157 175.082 174.900 0.041 0.000 0.979 66 G CA 0.066 45.184 45.100 0.030 0.000 0.650 66 G HN 0.133 nan 8.290 nan 0.000 0.529 67 V N 0.900 120.844 119.914 0.050 0.000 2.446 67 V HA 0.234 4.353 4.120 -0.001 0.000 0.276 67 V C 1.344 177.478 176.094 0.066 0.000 1.030 67 V CA 1.126 63.468 62.300 0.070 0.000 1.033 67 V CB 1.317 33.191 31.823 0.085 0.000 0.993 67 V HN 0.534 nan 8.190 nan 0.000 0.477 68 Q N 3.524 123.367 119.800 0.071 0.000 2.392 68 Q HA 0.282 4.622 4.340 -0.001 0.000 0.219 68 Q C 0.106 176.135 176.000 0.047 0.000 0.895 68 Q CA 0.284 56.118 55.803 0.052 0.000 0.929 68 Q CB 1.501 30.265 28.738 0.044 0.000 1.077 68 Q HN 0.583 nan 8.270 nan 0.000 0.532 69 V N 0.348 120.312 119.914 0.083 0.000 2.808 69 V HA 0.482 4.601 4.120 -0.001 0.000 0.308 69 V C -1.729 174.446 176.094 0.136 0.000 1.099 69 V CA -0.796 61.539 62.300 0.059 0.000 0.920 69 V CB 2.228 34.033 31.823 -0.029 0.000 1.014 69 V HN -0.201 nan 8.190 nan 0.000 0.425 70 V N 5.879 125.842 119.914 0.082 0.000 2.483 70 V HA 0.943 5.063 4.120 -0.001 0.000 0.297 70 V C 0.094 176.194 176.094 0.010 0.000 1.027 70 V CA 0.049 62.409 62.300 0.100 0.000 0.855 70 V CB 1.478 33.381 31.823 0.133 0.000 0.995 70 V HN 1.242 nan 8.190 nan 0.000 0.424 71 A N 3.284 126.081 122.820 -0.038 0.000 2.414 71 A HA 0.755 5.074 4.320 -0.001 0.000 0.306 71 A C -0.779 176.456 177.584 -0.582 0.000 1.054 71 A CA -0.481 51.425 52.037 -0.219 0.000 0.724 71 A CB 1.717 20.620 19.000 -0.162 0.000 1.267 71 A HN 0.975 nan 8.150 nan 0.000 0.418 72 C N 3.350 122.179 119.300 -0.785 0.000 2.329 72 C HA 0.796 5.255 4.460 -0.001 0.000 0.329 72 C C -0.774 173.849 174.990 -0.611 0.000 1.275 72 C CA -0.501 57.760 59.018 -1.261 0.000 1.726 72 C CB -0.127 26.940 27.740 -1.121 0.000 2.291 72 C HN 0.913 nan 8.230 nan 0.000 0.514 73 L N 5.566 126.465 121.223 -0.541 0.000 2.341 73 L HA 0.760 5.099 4.340 -0.001 0.000 0.278 73 L C -0.138 176.622 176.870 -0.184 0.000 1.005 73 L CA 0.649 55.315 54.840 -0.291 0.000 0.818 73 L CB 1.803 43.694 42.059 -0.281 0.000 1.259 73 L HN 0.787 nan 8.230 nan 0.000 0.418 74 S N 2.690 118.329 115.700 -0.101 0.000 2.569 74 S HA 0.632 5.102 4.470 -0.001 0.000 0.280 74 S C -1.144 173.428 174.600 -0.046 0.000 1.111 74 S CA -0.601 57.549 58.200 -0.084 0.000 0.887 74 S CB 1.703 64.828 63.200 -0.124 0.000 1.095 74 S HN 0.354 nan 8.310 nan 0.000 0.476 75 V N 4.583 124.463 119.914 -0.056 0.000 2.229 75 V HA 0.382 4.501 4.120 -0.001 0.000 0.245 75 V C -0.212 175.847 176.094 -0.058 0.000 1.243 75 V CA 0.052 62.333 62.300 -0.033 0.000 1.176 75 V CB -1.215 30.592 31.823 -0.026 0.000 1.323 75 V HN 0.772 nan 8.190 nan 0.000 0.499 76 N N 1.595 120.279 118.700 -0.026 0.000 2.823 76 N HA 0.386 5.125 4.740 -0.001 0.000 0.251 76 N C -1.215 174.305 175.510 0.016 0.000 1.392 76 N CA -0.996 52.047 53.050 -0.012 0.000 0.864 76 N CB 1.767 40.237 38.487 -0.028 0.000 1.481 76 N HN 0.640 nan 8.380 nan 0.000 0.508 77 D N -0.303 120.114 120.400 0.029 0.000 2.357 77 D HA 0.344 4.983 4.640 -0.001 0.000 0.242 77 D C 0.628 176.937 176.300 0.014 0.000 1.153 77 D CA -0.615 53.391 54.000 0.010 0.000 0.918 77 D CB 0.823 41.651 40.800 0.046 0.000 1.181 77 D HN 0.531 nan 8.370 nan 0.000 0.435 78 A N 0.820 123.583 122.820 -0.096 0.000 2.014 78 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 78 A C 1.695 179.257 177.584 -0.037 0.000 1.163 78 A CA 0.505 52.489 52.037 -0.089 0.000 0.652 78 A CB -0.871 18.024 19.000 -0.176 0.000 0.808 78 A HN 0.583 nan 8.150 nan 0.000 0.449 79 F N -0.061 119.918 119.950 0.048 0.000 2.102 79 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 79 F C 2.470 178.342 175.800 0.119 0.000 1.105 79 F CA 1.447 59.485 58.000 0.065 0.000 1.239 79 F CB -0.996 38.026 39.000 0.038 0.000 0.991 79 F HN 0.027 nan 8.300 nan 0.000 0.474 80 V N 0.186 120.296 119.914 0.327 0.000 2.255 80 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 80 V C 2.617 178.929 176.094 0.363 0.000 1.051 80 V CA 2.505 65.007 62.300 0.336 0.000 1.018 80 V CB -1.429 30.541 31.823 0.245 0.000 0.641 80 V HN 0.579 nan 8.190 nan 0.000 0.445 81 T N -1.239 113.456 114.554 0.236 0.000 2.746 81 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 81 T C 1.966 176.812 174.700 0.244 0.000 1.039 81 T CA 1.680 63.925 62.100 0.242 0.000 1.142 81 T CB -0.934 68.022 68.868 0.146 0.000 0.866 81 T HN 0.485 nan 8.240 nan 0.000 0.444 82 G N 1.389 110.307 108.800 0.196 0.000 2.421 82 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.216 82 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.216 82 G C 1.697 176.714 174.900 0.194 0.000 1.171 82 G CA 0.637 45.834 45.100 0.160 0.000 0.775 82 G HN 0.471 nan 8.290 nan 0.000 0.543 83 E N -0.262 120.108 120.200 0.285 0.000 2.110 83 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 83 E C 2.010 178.834 176.600 0.374 0.000 0.988 83 E CA 0.630 57.227 56.400 0.328 0.000 0.804 83 E CB -0.309 29.628 29.700 0.394 0.000 0.745 83 E HN 0.635 nan 8.360 nan 0.000 0.458 84 W N 1.809 123.154 121.300 0.074 0.000 2.355 84 W HA -0.084 4.576 4.660 -0.000 0.000 0.309 84 W C 2.323 178.790 176.519 -0.086 0.000 1.206 84 W CA 2.152 59.280 57.345 -0.362 0.000 1.284 84 W CB -0.830 28.236 29.460 -0.656 0.000 1.145 84 W HN 0.071 nan 8.180 nan 0.000 0.502 85 G N 0.106 108.882 108.800 -0.040 0.000 2.422 85 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 85 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 85 G C 1.665 176.504 174.900 -0.102 0.000 1.146 85 G CA 0.878 45.876 45.100 -0.170 0.000 0.769 85 G HN 0.268 nan 8.290 nan 0.000 0.547 86 R N 0.412 120.900 120.500 -0.020 0.000 2.120 86 R HA 0.028 4.368 4.340 -0.001 0.000 0.234 86 R C 2.856 179.120 176.300 -0.061 0.000 1.123 86 R CA 0.929 57.020 56.100 -0.015 0.000 0.975 86 R CB -0.262 30.060 30.300 0.036 0.000 0.866 86 R HN 0.355 nan 8.270 nan 0.000 0.446 87 A N 0.289 123.052 122.820 -0.095 0.000 2.121 87 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 87 A C 0.921 178.141 177.584 -0.606 0.000 1.154 87 A CA 1.004 52.889 52.037 -0.252 0.000 0.679 87 A CB -0.135 18.785 19.000 -0.134 0.000 0.795 87 A HN 0.317 nan 8.150 nan 0.000 0.458 88 H N -0.989 117.976 119.070 -0.175 0.000 2.662 88 H HA 0.188 4.743 4.556 -0.001 0.000 0.268 88 H C -0.432 174.811 175.328 -0.141 0.000 1.152 88 H CA 0.030 55.959 56.048 -0.198 0.000 1.072 88 H CB 0.139 29.680 29.762 -0.367 0.000 1.660 88 H HN 0.499 nan 8.280 nan 0.000 0.584 89 K N 0.606 120.967 120.400 -0.065 0.000 3.148 89 K HA -0.191 4.128 4.320 -0.001 0.000 0.267 89 K C 0.896 177.476 176.600 -0.034 0.000 0.996 89 K CA 0.412 56.675 56.287 -0.040 0.000 0.737 89 K CB -1.220 31.263 32.500 -0.028 0.000 1.308 89 K HN 0.386 nan 8.250 nan 0.000 0.470 90 A N 0.642 123.432 122.820 -0.051 0.000 2.123 90 A HA -0.063 4.257 4.320 -0.001 0.000 0.214 90 A C 0.843 178.405 177.584 -0.037 0.000 1.152 90 A CA 0.288 52.292 52.037 -0.055 0.000 0.728 90 A CB 0.029 18.969 19.000 -0.100 0.000 0.814 90 A HN 0.534 nan 8.150 nan 0.000 0.464 91 E N -0.225 119.957 120.200 -0.030 0.000 2.480 91 E HA 0.280 4.630 4.350 -0.001 0.000 0.258 91 E C 1.198 177.787 176.600 -0.018 0.000 0.984 91 E CA 0.629 57.015 56.400 -0.023 0.000 0.930 91 E CB -0.049 29.642 29.700 -0.016 0.000 0.936 91 E HN 0.659 nan 8.360 nan 0.000 0.466 92 G N 4.185 112.974 108.800 -0.018 0.000 2.184 92 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.264 92 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.264 92 G C 0.783 175.680 174.900 -0.006 0.000 0.975 92 G CA 0.672 45.764 45.100 -0.013 0.000 0.642 92 G HN 0.550 nan 8.290 nan 0.000 0.536 93 K N -1.175 119.222 120.400 -0.005 0.000 2.313 93 K HA 0.484 4.803 4.320 -0.001 0.000 0.215 93 K C 0.642 177.257 176.600 0.025 0.000 1.109 93 K CA 0.999 57.293 56.287 0.011 0.000 0.895 93 K CB 0.515 33.020 32.500 0.008 0.000 1.234 93 K HN 0.415 nan 8.250 nan 0.000 0.463 94 V N 3.688 123.604 119.914 0.003 0.000 2.686 94 V HA 0.344 4.463 4.120 -0.001 0.000 0.306 94 V C -0.625 175.431 176.094 -0.064 0.000 1.065 94 V CA -1.048 61.249 62.300 -0.005 0.000 0.894 94 V CB 2.435 34.279 31.823 0.035 0.000 1.004 94 V HN 0.161 nan 8.190 nan 0.000 0.424 95 R N 4.222 124.666 120.500 -0.092 0.000 2.308 95 R HA 0.475 4.815 4.340 -0.001 0.000 0.305 95 R C -1.112 175.093 176.300 -0.158 0.000 1.053 95 R CA -0.610 55.420 56.100 -0.116 0.000 0.957 95 R CB 1.102 31.322 30.300 -0.133 0.000 1.022 95 R HN 0.390 nan 8.270 nan 0.000 0.461 96 L N 5.546 126.697 121.223 -0.121 0.000 2.257 96 L HA 0.447 4.786 4.340 -0.001 0.000 0.290 96 L C 0.055 176.876 176.870 -0.082 0.000 1.044 96 L CA -0.266 54.511 54.840 -0.105 0.000 0.810 96 L CB 0.815 42.856 42.059 -0.029 0.000 1.193 96 L HN 0.422 nan 8.230 nan 0.000 0.425 97 L N 2.885 124.039 121.223 -0.115 0.000 2.346 97 L HA 0.757 5.096 4.340 -0.001 0.000 0.274 97 L C 0.069 176.909 176.870 -0.051 0.000 1.007 97 L CA -0.641 54.140 54.840 -0.099 0.000 0.818 97 L CB 2.149 44.107 42.059 -0.168 0.000 1.284 97 L HN 0.636 nan 8.230 nan 0.000 0.424 98 A N 1.000 123.827 122.820 0.013 0.000 2.318 98 A HA 0.565 4.885 4.320 -0.001 0.000 0.324 98 A C -1.029 176.629 177.584 0.124 0.000 1.170 98 A CA -0.333 51.743 52.037 0.064 0.000 0.810 98 A CB 1.069 20.122 19.000 0.088 0.000 1.198 98 A HN 0.671 nan 8.150 nan 0.000 0.484 99 D N 3.444 123.900 120.400 0.092 0.000 2.441 99 D HA 0.315 4.954 4.640 -0.001 0.000 0.287 99 D C -1.747 174.619 176.300 0.110 0.000 1.198 99 D CA -1.707 52.370 54.000 0.128 0.000 0.894 99 D CB 1.157 42.012 40.800 0.092 0.000 1.070 99 D HN 0.192 nan 8.370 nan 0.000 0.499 100 P HA -0.115 nan 4.420 nan 0.000 0.218 100 P C 1.104 178.434 177.300 0.050 0.000 1.149 100 P CA 1.150 64.281 63.100 0.051 0.000 0.817 100 P CB -0.003 31.700 31.700 0.005 0.000 0.785 101 T N -5.422 109.176 114.554 0.075 0.000 3.107 101 T HA 0.363 4.713 4.350 -0.001 0.000 0.249 101 T C 1.387 176.126 174.700 0.065 0.000 1.096 101 T CA 0.414 62.551 62.100 0.063 0.000 1.012 101 T CB -1.021 67.887 68.868 0.066 0.000 0.977 101 T HN 0.230 nan 8.240 nan 0.000 0.527 102 G N 0.925 109.771 108.800 0.078 0.000 2.198 102 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.260 102 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.260 102 G C 1.073 176.027 174.900 0.090 0.000 1.025 102 G CA 0.150 45.300 45.100 0.083 0.000 0.769 102 G HN 1.022 nan 8.290 nan 0.000 0.507 103 A N -0.441 122.443 122.820 0.106 0.000 1.908 103 A HA 0.152 4.472 4.320 -0.001 0.000 0.218 103 A C 1.974 179.621 177.584 0.105 0.000 1.181 103 A CA 2.183 54.275 52.037 0.092 0.000 0.627 103 A CB -0.419 18.638 19.000 0.096 0.000 0.818 103 A HN 1.242 nan 8.150 nan 0.000 0.445 104 F N 0.978 120.934 119.950 0.010 0.000 2.102 104 F HA -0.009 4.518 4.527 -0.001 0.000 0.298 104 F C 2.364 178.155 175.800 -0.015 0.000 1.105 104 F CA 1.710 59.710 58.000 0.001 0.000 1.239 104 F CB -0.708 38.306 39.000 0.023 0.000 0.991 104 F HN 0.205 nan 8.300 nan 0.000 0.474 105 G N 0.005 108.861 108.800 0.093 0.000 2.422 105 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 105 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 105 G C 1.706 176.542 174.900 -0.107 0.000 1.146 105 G CA 0.831 45.910 45.100 -0.036 0.000 0.769 105 G HN 0.345 nan 8.290 nan 0.000 0.547 106 K N 0.059 120.424 120.400 -0.059 0.000 2.057 106 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 106 K C 2.349 178.882 176.600 -0.111 0.000 1.049 106 K CA 1.341 57.592 56.287 -0.061 0.000 0.931 106 K CB -0.066 32.421 32.500 -0.023 0.000 0.714 106 K HN 0.299 nan 8.250 nan 0.000 0.440 107 E N 0.492 120.597 120.200 -0.159 0.000 2.150 107 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 107 E C 1.486 177.932 176.600 -0.256 0.000 0.985 107 E CA 1.659 57.947 56.400 -0.186 0.000 0.814 107 E CB 0.084 29.675 29.700 -0.181 0.000 0.752 107 E HN 0.360 nan 8.360 nan 0.000 0.466 108 T N -3.255 111.072 114.554 -0.379 0.000 3.054 108 T HA 0.135 4.484 4.350 -0.001 0.000 0.255 108 T C 0.297 174.833 174.700 -0.274 0.000 1.035 108 T CA 0.361 62.214 62.100 -0.411 0.000 0.941 108 T CB -0.008 68.415 68.868 -0.741 0.000 1.026 108 T HN 0.097 nan 8.240 nan 0.000 0.533 109 D N 0.352 120.632 120.400 -0.200 0.000 2.723 109 D HA -0.137 4.503 4.640 -0.001 0.000 0.236 109 D C 0.201 176.428 176.300 -0.120 0.000 1.138 109 D CA 0.377 54.301 54.000 -0.127 0.000 0.676 109 D CB -1.733 39.009 40.800 -0.097 0.000 1.069 109 D HN 0.576 nan 8.370 nan 0.000 0.430 110 L N -0.325 120.813 121.223 -0.142 0.000 2.769 110 L HA 0.287 4.627 4.340 -0.001 0.000 0.240 110 L C 0.936 177.817 176.870 0.018 0.000 1.163 110 L CA -0.400 54.386 54.840 -0.090 0.000 0.962 110 L CB 0.125 42.060 42.059 -0.207 0.000 1.258 110 L HN 0.097 nan 8.230 nan 0.000 0.513 111 L N 0.379 121.609 121.223 0.012 0.000 2.436 111 L HA 0.219 4.559 4.340 -0.001 0.000 0.265 111 L C 0.397 177.296 176.870 0.047 0.000 1.168 111 L CA -0.489 54.377 54.840 0.044 0.000 0.815 111 L CB 0.758 42.836 42.059 0.031 0.000 1.109 111 L HN 0.021 nan 8.230 nan 0.000 0.462 112 L N 0.974 122.235 121.223 0.063 0.000 2.461 112 L HA 0.034 4.374 4.340 -0.001 0.000 0.259 112 L C 0.629 177.532 176.870 0.056 0.000 1.248 112 L CA -0.070 54.811 54.840 0.068 0.000 0.823 112 L CB 0.141 42.255 42.059 0.092 0.000 1.111 112 L HN 0.642 nan 8.230 nan 0.000 0.516 113 D N -0.302 120.131 120.400 0.055 0.000 2.360 113 D HA 0.032 4.671 4.640 -0.001 0.000 0.289 113 D C 0.262 176.595 176.300 0.055 0.000 1.183 113 D CA -0.193 53.834 54.000 0.045 0.000 1.082 113 D CB 0.276 41.098 40.800 0.036 0.000 1.146 113 D HN 0.459 nan 8.370 nan 0.000 0.545 114 D N -0.768 119.660 120.400 0.046 0.000 2.360 114 D HA 0.050 4.689 4.640 -0.001 0.000 0.210 114 D C 1.622 177.951 176.300 0.049 0.000 1.047 114 D CA 0.235 54.263 54.000 0.047 0.000 0.854 114 D CB 0.205 41.025 40.800 0.033 0.000 0.936 114 D HN 0.016 nan 8.370 nan 0.000 0.514 115 S N 0.306 116.036 115.700 0.049 0.000 2.423 115 S HA -0.004 4.466 4.470 -0.001 0.000 0.231 115 S C 1.806 176.427 174.600 0.034 0.000 1.014 115 S CA 0.604 58.827 58.200 0.037 0.000 0.965 115 S CB 0.146 63.367 63.200 0.035 0.000 0.785 115 S HN 0.320 nan 8.310 nan 0.000 0.495 116 L N 0.723 121.990 121.223 0.073 0.000 2.693 116 L HA 0.223 4.562 4.340 -0.001 0.000 0.235 116 L C 1.513 178.435 176.870 0.087 0.000 1.127 116 L CA -0.033 54.843 54.840 0.060 0.000 0.914 116 L CB -0.161 42.001 42.059 0.172 0.000 1.193 116 L HN 0.103 nan 8.230 nan 0.000 0.502 117 V N 0.272 120.244 119.914 0.095 0.000 2.392 117 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 117 V C 2.684 178.806 176.094 0.046 0.000 1.059 117 V CA 2.287 64.645 62.300 0.097 0.000 1.051 117 V CB -0.557 31.309 31.823 0.072 0.000 0.658 117 V HN 0.690 nan 8.190 nan 0.000 0.455 118 S N 1.045 116.746 115.700 0.001 0.000 2.419 118 S HA -0.150 4.320 4.470 -0.001 0.000 0.233 118 S C 1.888 176.452 174.600 -0.060 0.000 1.016 118 S CA 1.744 59.931 58.200 -0.022 0.000 0.974 118 S CB -0.645 62.538 63.200 -0.029 0.000 0.786 118 S HN 0.794 nan 8.310 nan 0.000 0.492 119 I N -4.293 116.191 120.570 -0.143 0.000 3.081 119 I HA 0.375 4.545 4.170 -0.001 0.000 0.274 119 I C 1.568 177.541 176.117 -0.241 0.000 1.178 119 I CA 0.323 61.466 61.300 -0.262 0.000 1.460 119 I CB -0.206 37.538 38.000 -0.428 0.000 1.137 119 I HN 0.055 nan 8.210 nan 0.000 0.443 120 F N 2.022 121.977 119.950 0.008 0.000 2.656 120 F HA 0.466 4.993 4.527 -0.001 0.000 0.291 120 F C 2.128 177.932 175.800 0.007 0.000 1.122 120 F CA 0.448 58.452 58.000 0.007 0.000 1.427 120 F CB 0.073 39.078 39.000 0.010 0.000 1.125 120 F HN 0.302 nan 8.300 nan 0.000 0.583 121 G N 0.611 109.516 108.800 0.175 0.000 2.217 121 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.246 121 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.246 121 G C 0.030 174.988 174.900 0.097 0.000 0.990 121 G CA 0.394 45.558 45.100 0.107 0.000 0.627 121 G HN 0.577 nan 8.290 nan 0.000 0.522 122 N N -1.721 117.056 118.700 0.128 0.000 3.179 122 N HA 0.494 5.234 4.740 -0.001 0.000 0.250 122 N C -0.837 174.736 175.510 0.105 0.000 1.507 122 N CA -1.095 52.009 53.050 0.090 0.000 0.883 122 N CB 0.347 38.870 38.487 0.061 0.000 1.435 122 N HN 0.214 nan 8.380 nan 0.000 0.532 123 R N 0.459 121.000 120.500 0.070 0.000 2.220 123 R HA 0.375 4.715 4.340 -0.001 0.000 0.340 123 R C -0.088 176.229 176.300 0.028 0.000 1.076 123 R CA -0.673 55.465 56.100 0.064 0.000 0.920 123 R CB 0.478 30.809 30.300 0.051 0.000 1.062 123 R HN 0.308 nan 8.270 nan 0.000 0.469 124 R N 2.068 122.565 120.500 -0.006 0.000 2.583 124 R HA 0.277 4.617 4.340 -0.001 0.000 0.268 124 R C 0.400 176.698 176.300 -0.004 0.000 1.101 124 R CA -0.859 55.186 56.100 -0.091 0.000 1.180 124 R CB 0.440 30.536 30.300 -0.341 0.000 1.128 124 R HN 0.440 nan 8.270 nan 0.000 0.568 125 L N 2.032 123.266 121.223 0.018 0.000 2.456 125 L HA 0.068 4.408 4.340 -0.001 0.000 0.272 125 L C 0.875 177.825 176.870 0.135 0.000 1.189 125 L CA 0.347 55.262 54.840 0.126 0.000 0.846 125 L CB 0.222 42.410 42.059 0.215 0.000 1.111 125 L HN 0.234 nan 8.230 nan 0.000 0.475 126 K N 2.896 123.407 120.400 0.185 0.000 2.414 126 K HA 0.059 4.378 4.320 -0.001 0.000 0.272 126 K C 0.131 176.910 176.600 0.297 0.000 0.993 126 K CA -0.150 56.259 56.287 0.203 0.000 0.964 126 K CB 0.336 32.947 32.500 0.186 0.000 0.925 126 K HN 0.437 nan 8.250 nan 0.000 0.487 127 R N 3.009 123.639 120.500 0.218 0.000 2.401 127 R HA 0.122 4.461 4.340 -0.001 0.000 0.299 127 R C -0.846 175.634 176.300 0.301 0.000 1.064 127 R CA 0.122 56.352 56.100 0.215 0.000 1.000 127 R CB 0.073 30.438 30.300 0.108 0.000 0.973 127 R HN 0.525 nan 8.270 nan 0.000 0.438 128 F N 0.403 120.500 119.950 0.246 0.000 2.686 128 F HA 0.588 5.115 4.527 -0.001 0.000 0.311 128 F C -1.490 174.480 175.800 0.285 0.000 1.128 128 F CA -0.995 57.129 58.000 0.208 0.000 0.946 128 F CB 1.371 40.467 39.000 0.159 0.000 1.336 128 F HN 0.437 nan 8.300 nan 0.000 0.457 129 S N 2.171 118.102 115.700 0.386 0.000 2.569 129 S HA 0.899 5.369 4.470 -0.001 0.000 0.280 129 S C -1.037 173.784 174.600 0.368 0.000 1.111 129 S CA -0.775 57.601 58.200 0.294 0.000 0.887 129 S CB 2.027 65.398 63.200 0.285 0.000 1.095 129 S HN 1.294 nan 8.310 nan 0.000 0.476 130 M N 0.452 120.208 119.600 0.259 0.000 2.470 130 M HA 0.716 5.196 4.480 -0.001 0.000 0.285 130 M C -1.903 174.420 176.300 0.038 0.000 1.213 130 M CA -0.993 54.402 55.300 0.158 0.000 0.901 130 M CB 1.874 34.568 32.600 0.157 0.000 1.718 130 M HN 0.352 nan 8.290 nan 0.000 0.469 131 V N 2.724 122.644 119.914 0.010 0.000 2.439 131 V HA 0.609 4.728 4.120 -0.001 0.000 0.282 131 V C -0.393 175.633 176.094 -0.113 0.000 1.039 131 V CA -0.568 61.708 62.300 -0.040 0.000 0.913 131 V CB 1.607 33.431 31.823 0.002 0.000 0.983 131 V HN 0.711 nan 8.190 nan 0.000 0.460 132 V N 5.068 124.848 119.914 -0.222 0.000 2.444 132 V HA 0.496 4.615 4.120 -0.001 0.000 0.294 132 V C -0.348 175.673 176.094 -0.120 0.000 1.022 132 V CA -0.563 61.573 62.300 -0.273 0.000 0.850 132 V CB 1.551 32.951 31.823 -0.704 0.000 0.992 132 V HN 0.934 nan 8.190 nan 0.000 0.426 133 Q N 3.156 122.930 119.800 -0.043 0.000 2.309 133 Q HA 0.345 4.685 4.340 -0.001 0.000 0.270 133 Q C -0.417 175.599 176.000 0.028 0.000 1.023 133 Q CA -0.524 55.285 55.803 0.010 0.000 0.758 133 Q CB 1.141 29.884 28.738 0.008 0.000 1.247 133 Q HN 0.837 nan 8.270 nan 0.000 0.455 134 D N 3.500 123.936 120.400 0.060 0.000 2.810 134 D HA -0.215 4.425 4.640 -0.001 0.000 0.224 134 D C 0.733 177.068 176.300 0.059 0.000 1.222 134 D CA 2.099 56.137 54.000 0.064 0.000 0.698 134 D CB -1.040 39.785 40.800 0.041 0.000 0.961 134 D HN 1.071 nan 8.370 nan 0.000 0.403 135 G N -0.232 108.620 108.800 0.086 0.000 2.189 135 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.267 135 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.267 135 G C 0.371 175.290 174.900 0.030 0.000 0.975 135 G CA 0.410 45.557 45.100 0.079 0.000 0.644 135 G HN 0.550 nan 8.290 nan 0.000 0.537 136 I N 1.191 121.764 120.570 0.005 0.000 2.404 136 I HA 0.376 4.546 4.170 -0.001 0.000 0.293 136 I C 0.861 176.958 176.117 -0.033 0.000 0.992 136 I CA -1.304 59.991 61.300 -0.009 0.000 1.149 136 I CB 1.595 39.594 38.000 -0.002 0.000 1.315 136 I HN -0.133 nan 8.210 nan 0.000 0.446 137 V N 7.763 127.657 119.914 -0.033 0.000 2.450 137 V HA 0.072 4.192 4.120 -0.001 0.000 0.281 137 V C 1.427 177.507 176.094 -0.023 0.000 1.019 137 V CA -0.006 62.271 62.300 -0.038 0.000 1.062 137 V CB 0.103 31.910 31.823 -0.028 0.000 0.979 137 V HN 0.681 nan 8.190 nan 0.000 0.477 138 K N 3.258 123.644 120.400 -0.023 0.000 2.348 138 K HA 0.449 4.769 4.320 -0.001 0.000 0.194 138 K C 0.453 177.055 176.600 0.003 0.000 1.052 138 K CA 0.707 56.989 56.287 -0.008 0.000 1.004 138 K CB 1.047 33.543 32.500 -0.007 0.000 0.873 138 K HN 0.727 nan 8.250 nan 0.000 0.523 139 A N 1.066 123.892 122.820 0.010 0.000 2.547 139 A HA 0.635 4.955 4.320 -0.001 0.000 0.297 139 A C -1.946 175.666 177.584 0.047 0.000 1.056 139 A CA -0.689 51.365 52.037 0.028 0.000 0.688 139 A CB 1.456 20.479 19.000 0.037 0.000 1.282 139 A HN 0.063 nan 8.150 nan 0.000 0.400 140 L N 2.091 123.347 121.223 0.055 0.000 2.476 140 L HA 0.607 4.946 4.340 -0.001 0.000 0.269 140 L C -1.709 175.219 176.870 0.096 0.000 0.965 140 L CA -0.375 54.514 54.840 0.082 0.000 0.845 140 L CB 1.942 44.023 42.059 0.037 0.000 1.259 140 L HN 0.661 nan 8.230 nan 0.000 0.403 141 N N 4.761 123.553 118.700 0.153 0.000 2.442 141 N HA 0.550 5.290 4.740 -0.001 0.000 0.274 141 N C -1.384 174.244 175.510 0.196 0.000 1.002 141 N CA -0.323 52.813 53.050 0.144 0.000 0.910 141 N CB 2.713 41.283 38.487 0.139 0.000 1.244 141 N HN 0.338 nan 8.380 nan 0.000 0.492 142 V N 1.729 121.730 119.914 0.145 0.000 2.448 142 V HA 0.197 4.317 4.120 -0.001 0.000 0.295 142 V C 0.337 176.498 176.094 0.113 0.000 1.025 142 V CA -0.902 61.496 62.300 0.163 0.000 0.859 142 V CB 2.043 33.932 31.823 0.110 0.000 0.988 142 V HN 0.444 nan 8.190 nan 0.000 0.431 143 E N 5.641 125.910 120.200 0.115 0.000 2.452 143 E HA 0.061 4.410 4.350 -0.001 0.000 0.261 143 E C -1.623 175.013 176.600 0.060 0.000 0.987 143 E CA -1.398 55.043 56.400 0.068 0.000 0.926 143 E CB 1.071 30.804 29.700 0.055 0.000 0.934 143 E HN 0.393 nan 8.360 nan 0.000 0.452 144 P HA -0.124 nan 4.420 nan 0.000 0.220 144 P C 0.489 177.811 177.300 0.037 0.000 1.148 144 P CA 1.132 64.254 63.100 0.036 0.000 0.803 144 P CB 0.268 31.984 31.700 0.026 0.000 0.782 145 D N -2.655 117.768 120.400 0.039 0.000 2.402 145 D HA 0.165 4.805 4.640 -0.001 0.000 0.216 145 D C 1.424 177.757 176.300 0.056 0.000 1.128 145 D CA 0.201 54.226 54.000 0.042 0.000 0.833 145 D CB -0.598 40.223 40.800 0.035 0.000 0.971 145 D HN 0.170 nan 8.370 nan 0.000 0.503 146 G N 0.455 109.295 108.800 0.066 0.000 2.304 146 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.252 146 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.252 146 G C 1.167 176.123 174.900 0.093 0.000 1.014 146 G CA 1.299 46.451 45.100 0.086 0.000 0.619 146 G HN 0.810 nan 8.290 nan 0.000 0.525 147 T N -2.396 112.203 114.554 0.075 0.000 2.993 147 T HA 0.549 4.899 4.350 -0.001 0.000 0.260 147 T C 1.519 176.247 174.700 0.047 0.000 0.939 147 T CA 1.116 63.262 62.100 0.078 0.000 0.886 147 T CB 0.475 69.405 68.868 0.103 0.000 1.209 147 T HN 1.469 nan 8.240 nan 0.000 0.518 148 G N 1.345 110.161 108.800 0.027 0.000 2.570 148 G HA2 0.576 4.536 3.960 -0.001 0.000 0.276 148 G HA3 0.576 4.536 3.960 -0.001 0.000 0.276 148 G C -0.537 174.340 174.900 -0.039 0.000 1.346 148 G CA -0.787 44.316 45.100 0.005 0.000 1.034 148 G HN 0.461 nan 8.290 nan 0.000 0.512 149 L N 1.164 122.360 121.223 -0.046 0.000 2.556 149 L HA 0.330 4.670 4.340 -0.001 0.000 0.243 149 L C 0.888 177.716 176.870 -0.071 0.000 1.331 149 L CA -0.270 54.519 54.840 -0.085 0.000 0.927 149 L CB 0.918 42.941 42.059 -0.059 0.000 1.219 149 L HN 0.874 nan 8.230 nan 0.000 0.490 150 T N -4.465 110.047 114.554 -0.070 0.000 2.709 150 T HA -0.031 4.319 4.350 -0.001 0.000 0.147 150 T C 1.622 176.299 174.700 -0.038 0.000 0.821 150 T CA 0.646 62.721 62.100 -0.043 0.000 0.830 150 T CB -0.190 68.666 68.868 -0.020 0.000 2.347 150 T HN 0.354 nan 8.240 nan 0.000 0.351 151 C N 3.028 122.321 119.300 -0.011 0.000 2.437 151 C HA 0.249 4.708 4.460 -0.001 0.000 0.283 151 C C 2.819 177.832 174.990 0.038 0.000 1.424 151 C CA 0.728 59.754 59.018 0.013 0.000 1.782 151 C CB -1.947 25.812 27.740 0.032 0.000 1.833 151 C HN 0.777 nan 8.230 nan 0.000 0.532 152 S N 0.304 116.017 115.700 0.022 0.000 2.593 152 S HA 0.303 4.773 4.470 -0.001 0.000 0.217 152 S C 0.465 175.151 174.600 0.144 0.000 0.966 152 S CA -0.176 58.079 58.200 0.092 0.000 0.914 152 S CB -0.578 62.649 63.200 0.045 0.000 0.776 152 S HN 0.704 nan 8.310 nan 0.000 0.523 153 L N 0.948 122.165 121.223 -0.011 0.000 2.453 153 L HA 0.439 4.779 4.340 -0.001 0.000 0.261 153 L C 1.903 178.635 176.870 -0.231 0.000 1.179 153 L CA -0.229 54.566 54.840 -0.075 0.000 0.813 153 L CB 0.224 42.202 42.059 -0.135 0.000 1.110 153 L HN 0.226 nan 8.230 nan 0.000 0.466 154 A N 2.883 125.258 122.820 -0.741 0.000 1.917 154 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 154 A C -0.390 176.947 177.584 -0.412 0.000 1.182 154 A CA 1.709 53.125 52.037 -1.036 0.000 0.633 154 A CB -1.606 16.486 19.000 -1.513 0.000 0.819 154 A HN 0.709 nan 8.150 nan 0.000 0.448 155 P HA -0.120 nan 4.420 nan 0.000 0.218 155 P C 1.242 178.483 177.300 -0.098 0.000 1.149 155 P CA 1.400 64.404 63.100 -0.161 0.000 0.817 155 P CB -0.104 31.520 31.700 -0.127 0.000 0.785 156 N N -0.531 118.121 118.700 -0.080 0.000 2.244 156 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 156 N C 1.579 177.087 175.510 -0.003 0.000 1.016 156 N CA 0.869 53.901 53.050 -0.029 0.000 0.866 156 N CB -0.808 37.673 38.487 -0.010 0.000 0.980 156 N HN 0.034 nan 8.380 nan 0.000 0.430 157 I N -0.167 120.408 120.570 0.009 0.000 2.439 157 I HA -0.116 4.054 4.170 -0.001 0.000 0.251 157 I C 1.720 177.854 176.117 0.029 0.000 1.139 157 I CA 0.514 61.846 61.300 0.054 0.000 1.438 157 I CB 0.024 38.109 38.000 0.142 0.000 1.085 157 I HN 0.154 nan 8.210 nan 0.000 0.427 158 I N 0.354 120.919 120.570 -0.009 0.000 2.163 158 I HA -0.368 3.801 4.170 -0.001 0.000 0.243 158 I C 2.708 178.822 176.117 -0.004 0.000 1.085 158 I CA 1.820 63.113 61.300 -0.012 0.000 1.347 158 I CB -0.400 37.573 38.000 -0.045 0.000 1.044 158 I HN 0.354 nan 8.210 nan 0.000 0.408 159 S N 0.186 115.880 115.700 -0.010 0.000 2.419 159 S HA -0.254 4.216 4.470 -0.001 0.000 0.235 159 S C 1.813 176.415 174.600 0.005 0.000 1.019 159 S CA 1.244 59.441 58.200 -0.005 0.000 0.982 159 S CB -0.365 62.829 63.200 -0.011 0.000 0.789 159 S HN 0.562 nan 8.310 nan 0.000 0.490 160 Q N -0.016 119.792 119.800 0.014 0.000 2.408 160 Q HA 0.406 4.746 4.340 -0.001 0.000 0.205 160 Q C 0.321 176.334 176.000 0.020 0.000 0.919 160 Q CA -0.118 55.697 55.803 0.019 0.000 0.932 160 Q CB 0.166 28.922 28.738 0.030 0.000 1.058 160 Q HN 0.528 nan 8.270 nan 0.000 0.517 161 L N 0.000 121.236 121.223 0.021 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 161 L CA 0.000 54.853 54.840 0.022 0.000 0.813 161 L CB 0.000 42.076 42.059 0.028 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502