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 2vvr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKIAFGCDH VGFILKHEIV AHLVERGVEV IDKGTWSSER TDYPHYASQV DATA SEQUENCE ALAVAGGEVD GGILICGTGV GISIAANKFA GIRAVVCSEP YSAQLSRQNN DATA SEQUENCE DTNVLAFGSR VVGLELAKMI VDAWLGAQYE GGRHQQRVEA ITAIEQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 K N 0.556 120.947 120.400 -0.014 0.000 2.242 2 K HA 0.252 4.572 4.320 0.000 0.000 0.200 2 K C 0.292 176.902 176.600 0.017 0.000 1.050 2 K CA 0.637 56.923 56.287 -0.002 0.000 0.981 2 K CB 0.987 33.483 32.500 -0.006 0.000 0.795 2 K HN 0.384 nan 8.250 nan 0.000 0.477 3 K N 1.347 121.762 120.400 0.025 0.000 2.413 3 K HA 0.371 4.691 4.320 0.000 0.000 0.257 3 K C -0.919 175.721 176.600 0.066 0.000 0.946 3 K CA -0.432 55.880 56.287 0.041 0.000 0.823 3 K CB 1.719 34.239 32.500 0.032 0.000 1.109 3 K HN -0.155 nan 8.250 nan 0.000 0.427 4 I N 2.547 123.171 120.570 0.090 0.000 2.466 4 I HA 0.293 4.463 4.170 0.000 0.000 0.289 4 I C -0.012 176.180 176.117 0.125 0.000 1.026 4 I CA -0.861 60.517 61.300 0.131 0.000 1.078 4 I CB 1.579 39.689 38.000 0.183 0.000 1.249 4 I HN 0.645 nan 8.210 nan 0.000 0.429 5 A N 6.788 129.670 122.820 0.103 0.000 2.362 5 A HA 0.459 4.779 4.320 0.000 0.000 0.276 5 A C -0.878 176.770 177.584 0.107 0.000 1.153 5 A CA -0.098 51.992 52.037 0.089 0.000 0.813 5 A CB 0.047 19.064 19.000 0.027 0.000 1.081 5 A HN 0.532 nan 8.150 nan 0.000 0.507 6 F N 2.674 122.616 119.950 -0.014 0.000 2.443 6 F HA 0.677 5.204 4.527 0.000 0.000 0.335 6 F C 0.437 176.189 175.800 -0.079 0.000 1.104 6 F CA 0.082 58.053 58.000 -0.049 0.000 1.013 6 F CB 1.693 40.671 39.000 -0.037 0.000 1.136 6 F HN 0.698 nan 8.300 nan 0.000 0.470 7 G N 2.886 111.105 108.800 -0.968 0.000 2.696 7 G HA2 0.636 4.596 3.960 0.000 0.000 0.295 7 G HA3 0.636 4.596 3.960 0.000 0.000 0.295 7 G C -1.874 172.466 174.900 -0.932 0.000 1.398 7 G CA -0.536 44.142 45.100 -0.703 0.000 0.920 7 G HN 1.233 nan 8.290 nan 0.000 0.492 8 C N 0.504 119.434 119.300 -0.618 0.000 3.312 8 C HA 0.878 5.338 4.460 0.000 0.000 0.332 8 C C -0.691 173.981 174.990 -0.530 0.000 1.340 8 C CA -0.775 57.961 59.018 -0.470 0.000 1.265 8 C CB 1.401 28.976 27.740 -0.274 0.000 1.563 8 C HN 0.985 nan 8.230 nan 0.000 0.471 9 D N -0.194 120.028 120.400 -0.297 0.000 2.539 9 D HA 0.276 4.916 4.640 0.000 0.000 0.276 9 D C 1.361 177.589 176.300 -0.120 0.000 1.206 9 D CA 0.122 53.994 54.000 -0.214 0.000 1.081 9 D CB -0.059 40.741 40.800 0.000 0.000 1.142 9 D HN 0.871 nan 8.370 nan 0.000 0.595 10 H N -1.230 117.806 119.070 -0.057 0.000 2.456 10 H HA -0.035 4.521 4.556 0.000 0.000 0.296 10 H C 1.581 176.962 175.328 0.088 0.000 1.079 10 H CA 1.212 57.255 56.048 -0.009 0.000 1.322 10 H CB -0.706 29.042 29.762 -0.023 0.000 1.388 10 H HN 0.169 nan 8.280 nan 0.000 0.538 11 V N 1.184 120.868 119.914 -0.383 0.000 2.379 11 V HA -0.007 4.113 4.120 0.000 0.000 0.243 11 V C 3.055 179.109 176.094 -0.067 0.000 1.035 11 V CA 1.342 63.525 62.300 -0.195 0.000 1.035 11 V CB -0.985 30.669 31.823 -0.282 0.000 0.673 11 V HN 0.597 nan 8.190 nan 0.000 0.457 12 G N -0.565 108.172 108.800 -0.105 0.000 2.462 12 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 12 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 12 G C 1.559 176.484 174.900 0.043 0.000 1.121 12 G CA 0.862 45.923 45.100 -0.065 0.000 0.758 12 G HN 0.503 nan 8.290 nan 0.000 0.559 13 F N 2.142 122.058 119.950 -0.057 0.000 2.250 13 F HA -0.141 4.386 4.527 0.000 0.000 0.301 13 F C 2.426 178.247 175.800 0.034 0.000 1.077 13 F CA 1.435 59.437 58.000 0.002 0.000 1.348 13 F CB -0.050 38.948 39.000 -0.003 0.000 1.040 13 F HN 0.274 nan 8.300 nan 0.000 0.509 14 I N -1.485 119.077 120.570 -0.014 0.000 2.567 14 I HA -0.206 3.964 4.170 0.000 0.000 0.257 14 I C 1.468 177.511 176.117 -0.122 0.000 1.184 14 I CA 1.583 62.833 61.300 -0.083 0.000 1.451 14 I CB -0.547 37.460 38.000 0.012 0.000 1.089 14 I HN 0.168 nan 8.210 nan 0.000 0.441 15 L N 0.376 121.556 121.223 -0.072 0.000 2.616 15 L HA 0.163 4.503 4.340 0.000 0.000 0.229 15 L C 2.365 179.207 176.870 -0.047 0.000 1.110 15 L CA 0.097 54.926 54.840 -0.018 0.000 0.884 15 L CB -0.231 41.888 42.059 0.100 0.000 1.115 15 L HN 0.247 nan 8.230 nan 0.000 0.481 16 K N 0.530 120.845 120.400 -0.141 0.000 1.991 16 K HA -0.309 4.011 4.320 0.000 0.000 0.212 16 K C 2.140 178.575 176.600 -0.274 0.000 1.049 16 K CA 2.177 58.345 56.287 -0.199 0.000 0.932 16 K CB -0.161 32.224 32.500 -0.193 0.000 0.717 16 K HN 0.238 nan 8.250 nan 0.000 0.441 17 H N 0.502 119.375 119.070 -0.329 0.000 2.319 17 H HA -0.096 4.460 4.556 0.000 0.000 0.297 17 H C 1.789 177.027 175.328 -0.151 0.000 1.097 17 H CA 2.280 58.195 56.048 -0.222 0.000 1.285 17 H CB 0.138 29.785 29.762 -0.191 0.000 1.368 17 H HN 0.327 nan 8.280 nan 0.000 0.495 18 E N 0.012 120.127 120.200 -0.143 0.000 2.152 18 E HA -0.091 4.259 4.350 0.000 0.000 0.192 18 E C 2.422 178.963 176.600 -0.100 0.000 0.983 18 E CA 0.501 56.820 56.400 -0.134 0.000 0.818 18 E CB 0.095 29.770 29.700 -0.042 0.000 0.758 18 E HN 0.526 nan 8.360 nan 0.000 0.467 19 I N 0.832 121.355 120.570 -0.077 0.000 2.202 19 I HA -0.183 3.987 4.170 0.000 0.000 0.242 19 I C 2.507 178.582 176.117 -0.069 0.000 1.091 19 I CA 0.719 62.022 61.300 0.004 0.000 1.368 19 I CB -1.139 36.945 38.000 0.141 0.000 1.058 19 I HN -0.077 nan 8.210 nan 0.000 0.410 20 V N 1.574 121.320 119.914 -0.280 0.000 2.287 20 V HA -0.293 3.827 4.120 0.000 0.000 0.248 20 V C 2.864 178.845 176.094 -0.188 0.000 1.053 20 V CA 1.947 64.064 62.300 -0.305 0.000 1.027 20 V CB -1.226 30.340 31.823 -0.428 0.000 0.646 20 V HN 0.463 nan 8.190 nan 0.000 0.447 21 A N -0.539 122.143 122.820 -0.231 0.000 1.908 21 A HA -0.319 4.001 4.320 0.000 0.000 0.218 21 A C 2.116 179.658 177.584 -0.070 0.000 1.181 21 A CA 2.414 54.338 52.037 -0.189 0.000 0.627 21 A CB -0.866 17.962 19.000 -0.285 0.000 0.818 21 A HN 0.759 nan 8.150 nan 0.000 0.445 22 H N -0.163 118.840 119.070 -0.111 0.000 2.353 22 H HA -0.005 4.551 4.556 0.000 0.000 0.300 22 H C 1.741 177.050 175.328 -0.031 0.000 1.090 22 H CA 1.898 57.912 56.048 -0.058 0.000 1.327 22 H CB -0.289 29.449 29.762 -0.040 0.000 1.383 22 H HN 0.366 nan 8.280 nan 0.000 0.508 23 L N -0.693 120.498 121.223 -0.053 0.000 2.042 23 L HA -0.185 4.155 4.340 0.000 0.000 0.210 23 L C 2.538 179.345 176.870 -0.105 0.000 1.076 23 L CA 1.175 55.969 54.840 -0.076 0.000 0.749 23 L CB -0.447 41.622 42.059 0.016 0.000 0.893 23 L HN 0.211 nan 8.230 nan 0.000 0.432 24 V N -0.321 119.539 119.914 -0.090 0.000 2.343 24 V HA -0.262 3.858 4.120 0.000 0.000 0.247 24 V C 2.358 178.399 176.094 -0.087 0.000 1.051 24 V CA 1.719 63.975 62.300 -0.074 0.000 1.036 24 V CB -0.461 31.323 31.823 -0.065 0.000 0.654 24 V HN 0.459 nan 8.190 nan 0.000 0.451 25 E N -0.148 119.984 120.200 -0.115 0.000 2.153 25 E HA -0.178 4.172 4.350 0.000 0.000 0.194 25 E C 1.970 178.487 176.600 -0.138 0.000 0.988 25 E CA 0.693 57.025 56.400 -0.113 0.000 0.811 25 E CB -0.082 29.554 29.700 -0.108 0.000 0.746 25 E HN 0.386 nan 8.360 nan 0.000 0.466 26 R N -0.277 120.099 120.500 -0.207 0.000 2.335 26 R HA 0.066 4.406 4.340 0.000 0.000 0.223 26 R C 0.954 177.198 176.300 -0.093 0.000 0.940 26 R CA 0.636 56.635 56.100 -0.168 0.000 1.086 26 R CB 0.195 30.356 30.300 -0.232 0.000 1.073 26 R HN 0.303 nan 8.270 nan 0.000 0.504 27 G N 0.619 109.375 108.800 -0.074 0.000 2.143 27 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 27 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 27 G C 0.135 175.017 174.900 -0.030 0.000 0.991 27 G CA 0.265 45.338 45.100 -0.044 0.000 0.689 27 G HN 0.178 nan 8.290 nan 0.000 0.522 28 V N 0.666 120.562 119.914 -0.031 0.000 2.498 28 V HA 0.403 4.523 4.120 0.000 0.000 0.279 28 V C 0.777 176.873 176.094 0.002 0.000 1.048 28 V CA -0.346 61.952 62.300 -0.004 0.000 0.967 28 V CB 1.802 33.636 31.823 0.019 0.000 0.988 28 V HN 0.436 nan 8.190 nan 0.000 0.473 29 E N 4.062 124.270 120.200 0.014 0.000 2.152 29 E HA 0.337 4.688 4.350 0.000 0.000 0.285 29 E C -1.161 175.462 176.600 0.039 0.000 1.043 29 E CA -0.424 55.989 56.400 0.021 0.000 0.839 29 E CB 1.286 30.999 29.700 0.021 0.000 1.069 29 E HN 0.498 nan 8.360 nan 0.000 0.399 30 V N 6.562 126.498 119.914 0.038 0.000 2.383 30 V HA 0.189 4.309 4.120 0.000 0.000 0.275 30 V C 0.094 176.236 176.094 0.080 0.000 1.036 30 V CA -0.735 61.601 62.300 0.061 0.000 0.889 30 V CB 1.181 33.018 31.823 0.023 0.000 0.985 30 V HN 0.646 nan 8.190 nan 0.000 0.459 31 I N 4.003 124.636 120.570 0.104 0.000 2.291 31 I HA 0.264 4.434 4.170 0.000 0.000 0.290 31 I C 0.183 176.397 176.117 0.162 0.000 1.050 31 I CA -0.367 61.002 61.300 0.115 0.000 1.245 31 I CB 0.828 38.882 38.000 0.091 0.000 1.405 31 I HN 0.562 nan 8.210 nan 0.000 0.478 32 D N 7.099 127.615 120.400 0.193 0.000 2.336 32 D HA 0.106 4.746 4.640 0.000 0.000 0.249 32 D C 0.776 177.243 176.300 0.278 0.000 1.213 32 D CA -0.056 54.096 54.000 0.253 0.000 0.870 32 D CB 1.047 42.014 40.800 0.279 0.000 1.076 32 D HN 0.216 nan 8.370 nan 0.000 0.483 33 K N 2.390 122.899 120.400 0.183 0.000 2.404 33 K HA 0.288 4.608 4.320 0.000 0.000 0.194 33 K C 1.085 177.650 176.600 -0.059 0.000 1.023 33 K CA 0.063 56.437 56.287 0.145 0.000 1.094 33 K CB 0.057 32.592 32.500 0.057 0.000 0.841 33 K HN 0.703 nan 8.250 nan 0.000 0.523 34 G N 0.832 109.336 108.800 -0.495 0.000 2.728 34 G HA2 -0.259 3.702 3.960 0.000 0.000 0.294 34 G HA3 -0.259 3.702 3.960 0.000 0.000 0.294 34 G C -0.103 174.311 174.900 -0.809 0.000 1.342 34 G CA -0.237 43.989 45.100 -1.456 0.000 0.866 34 G HN 0.138 nan 8.290 nan 0.000 0.534 35 T N -1.026 112.905 114.554 -1.038 0.000 2.729 35 T HA 0.519 4.869 4.350 0.000 0.000 0.298 35 T C 0.780 175.069 174.700 -0.685 0.000 1.013 35 T CA 0.723 62.263 62.100 -0.934 0.000 0.957 35 T CB 0.332 68.830 68.868 -0.617 0.000 1.130 35 T HN 0.574 nan 8.240 nan 0.000 0.526 36 W N 0.937 122.200 121.300 -0.062 0.000 2.714 36 W HA 0.342 5.002 4.660 0.000 0.000 0.353 36 W C 0.579 176.876 176.519 -0.370 0.000 0.999 36 W CA -0.372 56.957 57.345 -0.027 0.000 1.629 36 W CB -0.467 29.016 29.460 0.039 0.000 1.106 36 W HN 0.780 nan 8.180 nan 0.000 0.545 37 S N -1.056 114.208 115.700 -0.726 0.000 2.661 37 S HA 0.212 4.682 4.470 0.000 0.000 0.268 37 S C 0.477 174.427 174.600 -1.082 0.000 1.162 37 S CA -0.111 57.481 58.200 -1.013 0.000 0.817 37 S CB 1.221 64.241 63.200 -0.301 0.000 1.141 37 S HN -0.057 nan 8.310 nan 0.000 0.477 38 S N -0.634 114.728 115.700 -0.563 0.000 2.671 38 S HA 0.203 4.674 4.470 0.000 0.000 0.220 38 S C 0.084 174.648 174.600 -0.060 0.000 0.951 38 S CA -0.388 57.727 58.200 -0.142 0.000 0.932 38 S CB -0.747 62.499 63.200 0.077 0.000 0.777 38 S HN 0.680 nan 8.310 nan 0.000 0.508 39 E N 2.093 122.222 120.200 -0.120 0.000 2.344 39 E HA 0.164 4.514 4.350 0.000 0.000 0.270 39 E C -0.181 176.316 176.600 -0.172 0.000 1.021 39 E CA -0.300 56.036 56.400 -0.106 0.000 0.887 39 E CB 0.595 30.251 29.700 -0.073 0.000 0.997 39 E HN 0.369 nan 8.360 nan 0.000 0.429 40 R N 1.616 121.918 120.500 -0.330 0.000 2.538 40 R HA 0.061 4.401 4.340 0.000 0.000 0.282 40 R C 0.260 176.384 176.300 -0.293 0.000 1.009 40 R CA 0.680 56.349 56.100 -0.720 0.000 1.063 40 R CB 0.556 30.512 30.300 -0.574 0.000 0.945 40 R HN 0.395 nan 8.270 nan 0.000 0.414 41 T N 1.021 115.505 114.554 -0.117 0.000 2.821 41 T HA 0.184 4.534 4.350 0.000 0.000 0.306 41 T C -1.642 173.224 174.700 0.276 0.000 1.313 41 T CA -0.950 61.238 62.100 0.147 0.000 1.012 41 T CB 1.460 70.481 68.868 0.254 0.000 1.298 41 T HN 0.394 nan 8.240 nan 0.000 0.502 42 D N 1.835 122.375 120.400 0.232 0.000 2.232 42 D HA 0.296 4.936 4.640 0.000 0.000 0.242 42 D C 0.778 177.208 176.300 0.215 0.000 1.093 42 D CA -0.256 53.827 54.000 0.137 0.000 0.845 42 D CB 0.931 41.718 40.800 -0.022 0.000 1.124 42 D HN 0.641 nan 8.370 nan 0.000 0.467 43 Y N 2.315 122.746 120.300 0.218 0.000 2.274 43 Y HA 0.062 4.612 4.550 0.000 0.000 0.290 43 Y C -1.182 174.819 175.900 0.169 0.000 1.145 43 Y CA 0.486 58.709 58.100 0.207 0.000 1.203 43 Y CB -1.838 36.661 38.460 0.066 0.000 0.984 43 Y HN 0.300 nan 8.280 nan 0.000 0.533 44 P HA -0.205 nan 4.420 nan 0.000 0.216 44 P C 1.114 178.416 177.300 0.004 0.000 1.150 44 P CA 2.388 65.433 63.100 -0.093 0.000 0.837 44 P CB -0.175 31.394 31.700 -0.219 0.000 0.786 45 H N -1.162 117.816 119.070 -0.153 0.000 2.319 45 H HA -0.190 4.366 4.556 0.000 0.000 0.299 45 H C 1.642 176.753 175.328 -0.362 0.000 1.092 45 H CA 1.879 57.748 56.048 -0.299 0.000 1.302 45 H CB -0.957 28.503 29.762 -0.503 0.000 1.373 45 H HN 0.144 nan 8.280 nan 0.000 0.497 46 Y N -0.288 119.939 120.300 -0.122 0.000 2.314 46 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 46 Y C 2.802 178.575 175.900 -0.212 0.000 1.129 46 Y CA 0.656 58.629 58.100 -0.212 0.000 1.201 46 Y CB -0.607 37.772 38.460 -0.136 0.000 0.999 46 Y HN 0.378 nan 8.280 nan 0.000 0.541 47 A N 0.009 122.838 122.820 0.014 0.000 1.892 47 A HA -0.242 4.078 4.320 0.000 0.000 0.218 47 A C 2.396 179.877 177.584 -0.173 0.000 1.188 47 A CA 2.365 54.385 52.037 -0.029 0.000 0.631 47 A CB -1.118 17.950 19.000 0.114 0.000 0.822 47 A HN 0.418 nan 8.150 nan 0.000 0.447 48 S N -0.282 115.311 115.700 -0.178 0.000 2.356 48 S HA -0.186 4.284 4.470 0.000 0.000 0.223 48 S C 2.120 176.437 174.600 -0.473 0.000 1.032 48 S CA 1.350 59.317 58.200 -0.388 0.000 1.005 48 S CB -0.388 62.776 63.200 -0.061 0.000 0.867 48 S HN 0.604 nan 8.310 nan 0.000 0.449 49 Q N 0.688 120.247 119.800 -0.402 0.000 2.077 49 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 49 Q C 2.462 178.320 176.000 -0.238 0.000 0.989 49 Q CA 1.234 56.851 55.803 -0.310 0.000 0.853 49 Q CB -0.839 27.715 28.738 -0.308 0.000 0.907 49 Q HN 0.445 nan 8.270 nan 0.000 0.418 50 V N 0.913 120.687 119.914 -0.233 0.000 2.323 50 V HA -0.188 3.932 4.120 0.000 0.000 0.244 50 V C 2.394 178.352 176.094 -0.226 0.000 1.041 50 V CA 1.574 63.764 62.300 -0.183 0.000 1.025 50 V CB -1.027 30.694 31.823 -0.171 0.000 0.656 50 V HN 0.331 nan 8.190 nan 0.000 0.451 51 A N -0.249 122.352 122.820 -0.366 0.000 1.908 51 A HA -0.169 4.151 4.320 0.000 0.000 0.218 51 A C 2.214 179.548 177.584 -0.417 0.000 1.181 51 A CA 1.798 53.564 52.037 -0.452 0.000 0.627 51 A CB -0.545 17.925 19.000 -0.883 0.000 0.818 51 A HN 0.499 nan 8.150 nan 0.000 0.445 52 L N -0.983 119.958 121.223 -0.470 0.000 2.093 52 L HA -0.165 4.175 4.340 0.000 0.000 0.208 52 L C 3.098 179.881 176.870 -0.144 0.000 1.085 52 L CA 0.935 55.609 54.840 -0.275 0.000 0.755 52 L CB -0.512 41.410 42.059 -0.229 0.000 0.904 52 L HN 0.447 nan 8.230 nan 0.000 0.435 53 A N -0.344 122.397 122.820 -0.131 0.000 1.902 53 A HA -0.141 4.179 4.320 0.000 0.000 0.217 53 A C 2.305 179.862 177.584 -0.045 0.000 1.181 53 A CA 1.783 53.781 52.037 -0.065 0.000 0.623 53 A CB -0.727 18.245 19.000 -0.046 0.000 0.818 53 A HN 0.192 nan 8.150 nan 0.000 0.443 54 V N -0.259 119.621 119.914 -0.057 0.000 2.283 54 V HA -0.184 3.936 4.120 0.000 0.000 0.243 54 V C 3.058 179.140 176.094 -0.021 0.000 1.039 54 V CA 1.847 64.132 62.300 -0.025 0.000 1.016 54 V CB -1.286 30.527 31.823 -0.017 0.000 0.650 54 V HN 0.593 nan 8.190 nan 0.000 0.449 55 A N 0.554 123.352 122.820 -0.036 0.000 1.940 55 A HA -0.086 4.234 4.320 0.000 0.000 0.219 55 A C 2.180 179.762 177.584 -0.004 0.000 1.176 55 A CA 1.857 53.888 52.037 -0.010 0.000 0.631 55 A CB -0.959 18.043 19.000 0.003 0.000 0.814 55 A HN 0.583 nan 8.150 nan 0.000 0.446 56 G N -1.991 106.800 108.800 -0.013 0.000 3.088 56 G HA2 0.374 4.334 3.960 0.000 0.000 0.212 56 G HA3 0.374 4.334 3.960 0.000 0.000 0.212 56 G C 1.110 176.009 174.900 -0.002 0.000 1.173 56 G CA 0.475 45.572 45.100 -0.005 0.000 0.779 56 G HN 1.587 nan 8.290 nan 0.000 0.540 57 G N 0.354 109.152 108.800 -0.002 0.000 2.179 57 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 57 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 57 G C 0.821 175.724 174.900 0.004 0.000 1.010 57 G CA 0.726 45.827 45.100 0.002 0.000 0.736 57 G HN 0.565 nan 8.290 nan 0.000 0.513 58 E N -1.072 119.130 120.200 0.002 0.000 2.285 58 E HA 0.261 4.611 4.350 0.000 0.000 0.194 58 E C 1.385 177.994 176.600 0.014 0.000 0.997 58 E CA 1.105 57.509 56.400 0.008 0.000 0.845 58 E CB 0.251 29.955 29.700 0.005 0.000 0.782 58 E HN 1.026 nan 8.360 nan 0.000 0.491 59 V N -2.768 117.155 119.914 0.015 0.000 3.160 59 V HA 0.251 4.371 4.120 0.000 0.000 0.310 59 V C -0.154 175.954 176.094 0.024 0.000 1.181 59 V CA -0.935 61.380 62.300 0.026 0.000 1.047 59 V CB 2.043 33.889 31.823 0.039 0.000 1.068 59 V HN -0.239 nan 8.190 nan 0.000 0.441 60 D N 0.986 121.403 120.400 0.028 0.000 2.289 60 D HA 0.364 5.004 4.640 0.000 0.000 0.207 60 D C 0.758 177.081 176.300 0.037 0.000 0.966 60 D CA 1.915 55.924 54.000 0.014 0.000 0.868 60 D CB 0.821 41.618 40.800 -0.006 0.000 0.943 60 D HN 1.107 nan 8.370 nan 0.000 0.514 61 G N -1.266 107.589 108.800 0.093 0.000 2.441 61 G HA2 0.492 4.452 3.960 0.000 0.000 0.294 61 G HA3 0.492 4.452 3.960 0.000 0.000 0.294 61 G C -1.212 173.809 174.900 0.200 0.000 1.393 61 G CA -0.276 44.941 45.100 0.196 0.000 0.796 61 G HN 0.180 nan 8.290 nan 0.000 0.494 62 G N -1.025 107.903 108.800 0.214 0.000 2.571 62 G HA2 0.668 4.628 3.960 0.000 0.000 0.304 62 G HA3 0.668 4.628 3.960 0.000 0.000 0.304 62 G C -1.274 173.588 174.900 -0.063 0.000 1.314 62 G CA -0.647 44.486 45.100 0.054 0.000 0.975 62 G HN 0.642 nan 8.290 nan 0.000 0.485 63 I N 1.165 121.667 120.570 -0.112 0.000 2.466 63 I HA 0.424 4.595 4.170 0.000 0.000 0.289 63 I C -0.759 175.074 176.117 -0.474 0.000 1.026 63 I CA -0.574 60.578 61.300 -0.248 0.000 1.078 63 I CB 2.120 40.114 38.000 -0.011 0.000 1.249 63 I HN 0.100 nan 8.210 nan 0.000 0.429 64 L N 7.170 128.054 121.223 -0.565 0.000 2.386 64 L HA 0.654 4.994 4.340 0.000 0.000 0.271 64 L C -0.865 175.569 176.870 -0.726 0.000 0.993 64 L CA -0.623 53.845 54.840 -0.620 0.000 0.819 64 L CB 2.468 44.285 42.059 -0.404 0.000 1.294 64 L HN 0.431 nan 8.230 nan 0.000 0.414 65 I N 2.294 122.472 120.570 -0.654 0.000 2.499 65 I HA 0.495 4.666 4.170 0.000 0.000 0.288 65 I C -0.149 175.760 176.117 -0.346 0.000 1.048 65 I CA -0.539 60.435 61.300 -0.543 0.000 1.062 65 I CB 1.802 39.553 38.000 -0.415 0.000 1.238 65 I HN 0.764 nan 8.210 nan 0.000 0.426 66 C N 1.959 121.085 119.300 -0.290 0.000 3.327 66 C HA 0.749 5.209 4.460 0.000 0.000 0.366 66 C C 1.885 176.765 174.990 -0.184 0.000 2.438 66 C CA 0.257 59.133 59.018 -0.236 0.000 1.438 66 C CB 0.761 28.331 27.740 -0.284 0.000 2.876 66 C HN 0.872 nan 8.230 nan 0.000 0.483 67 G N 0.403 109.096 108.800 -0.179 0.000 2.476 67 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 67 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 67 G C 1.387 176.231 174.900 -0.093 0.000 1.164 67 G CA 2.510 47.537 45.100 -0.121 0.000 0.768 67 G HN 1.365 nan 8.290 nan 0.000 0.560 68 T N -4.358 110.123 114.554 -0.122 0.000 2.959 68 T HA 0.423 4.773 4.350 0.000 0.000 0.254 68 T C 1.910 176.547 174.700 -0.105 0.000 1.003 68 T CA 0.892 62.938 62.100 -0.090 0.000 0.950 68 T CB 0.551 69.366 68.868 -0.087 0.000 1.090 68 T HN 1.499 nan 8.240 nan 0.000 0.503 69 G N 0.740 109.434 108.800 -0.176 0.000 2.205 69 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 69 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 69 G C 0.898 175.681 174.900 -0.195 0.000 0.980 69 G CA 0.442 45.416 45.100 -0.209 0.000 0.632 69 G HN 0.556 nan 8.290 nan 0.000 0.533 70 V N 1.062 120.869 119.914 -0.179 0.000 2.302 70 V HA 0.158 4.278 4.120 0.000 0.000 0.243 70 V C 3.081 179.072 176.094 -0.171 0.000 1.036 70 V CA 2.865 65.082 62.300 -0.139 0.000 1.020 70 V CB -1.097 30.666 31.823 -0.101 0.000 0.657 70 V HN 0.633 nan 8.190 nan 0.000 0.453 71 G N -0.392 108.233 108.800 -0.291 0.000 2.440 71 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 71 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 71 G C 1.671 176.427 174.900 -0.239 0.000 1.154 71 G CA 1.088 45.977 45.100 -0.353 0.000 0.767 71 G HN 0.454 nan 8.290 nan 0.000 0.552 72 I N 1.409 121.755 120.570 -0.374 0.000 2.394 72 I HA -0.180 3.990 4.170 0.000 0.000 0.251 72 I C 3.014 179.114 176.117 -0.029 0.000 1.136 72 I CA 1.686 62.943 61.300 -0.073 0.000 1.425 72 I CB 0.040 37.955 38.000 -0.142 0.000 1.079 72 I HN 0.359 nan 8.210 nan 0.000 0.425 73 S N 0.384 116.030 115.700 -0.090 0.000 2.446 73 S HA -0.031 4.439 4.470 0.000 0.000 0.225 73 S C 1.930 176.526 174.600 -0.005 0.000 1.016 73 S CA 0.406 58.570 58.200 -0.061 0.000 0.943 73 S CB -0.584 62.559 63.200 -0.096 0.000 0.786 73 S HN 0.446 nan 8.310 nan 0.000 0.508 74 I N 2.476 123.048 120.570 0.003 0.000 2.142 74 I HA -0.164 4.006 4.170 0.000 0.000 0.240 74 I C 3.147 179.307 176.117 0.072 0.000 1.078 74 I CA 1.185 62.505 61.300 0.032 0.000 1.343 74 I CB -0.821 37.197 38.000 0.030 0.000 1.046 74 I HN 0.422 nan 8.210 nan 0.000 0.405 75 A N 0.992 123.890 122.820 0.129 0.000 1.884 75 A HA -0.298 4.022 4.320 0.000 0.000 0.219 75 A C 2.560 180.286 177.584 0.237 0.000 1.197 75 A CA 2.471 54.610 52.037 0.170 0.000 0.637 75 A CB -1.124 18.022 19.000 0.244 0.000 0.827 75 A HN 0.469 nan 8.150 nan 0.000 0.450 76 A N -0.125 122.816 122.820 0.202 0.000 1.908 76 A HA -0.260 4.060 4.320 0.000 0.000 0.218 76 A C 1.881 179.605 177.584 0.234 0.000 1.181 76 A CA 1.974 54.142 52.037 0.218 0.000 0.627 76 A CB -0.951 18.075 19.000 0.043 0.000 0.818 76 A HN 0.727 nan 8.150 nan 0.000 0.445 77 N N -0.654 118.119 118.700 0.121 0.000 2.453 77 N HA -0.084 4.656 4.740 0.000 0.000 0.183 77 N C 1.297 176.846 175.510 0.065 0.000 1.041 77 N CA 0.669 53.768 53.050 0.081 0.000 0.900 77 N CB 0.040 38.550 38.487 0.038 0.000 0.961 77 N HN 0.237 nan 8.380 nan 0.000 0.443 78 K N 0.210 120.633 120.400 0.039 0.000 2.365 78 K HA -0.003 4.317 4.320 0.000 0.000 0.199 78 K C -0.208 176.280 176.600 -0.187 0.000 1.045 78 K CA 0.458 56.687 56.287 -0.096 0.000 0.962 78 K CB -0.228 32.161 32.500 -0.186 0.000 0.759 78 K HN 0.149 nan 8.250 nan 0.000 0.469 79 F N 1.195 121.140 119.950 -0.009 0.000 2.412 79 F HA 0.224 4.751 4.527 0.000 0.000 0.348 79 F C 0.942 176.737 175.800 -0.008 0.000 1.102 79 F CA -0.959 57.035 58.000 -0.011 0.000 1.196 79 F CB 0.513 39.504 39.000 -0.016 0.000 1.144 79 F HN -0.132 nan 8.300 nan 0.000 0.541 80 A N 2.399 125.310 122.820 0.152 0.000 2.488 80 A HA 0.438 4.758 4.320 0.000 0.000 0.249 80 A C 1.185 178.826 177.584 0.095 0.000 1.083 80 A CA 0.516 52.608 52.037 0.091 0.000 0.768 80 A CB -0.667 18.369 19.000 0.060 0.000 1.017 80 A HN 1.506 nan 8.150 nan 0.000 0.496 81 G N 1.250 110.087 108.800 0.060 0.000 2.195 81 G HA2 -0.172 3.788 3.960 0.000 0.000 0.246 81 G HA3 -0.172 3.788 3.960 0.000 0.000 0.246 81 G C 0.038 174.960 174.900 0.038 0.000 0.984 81 G CA 0.201 45.325 45.100 0.041 0.000 0.633 81 G HN 0.713 nan 8.290 nan 0.000 0.525 82 I N 0.957 121.564 120.570 0.061 0.000 2.359 82 I HA 0.513 4.683 4.170 0.000 0.000 0.294 82 I C 0.539 176.683 176.117 0.044 0.000 0.987 82 I CA -0.672 60.661 61.300 0.055 0.000 1.225 82 I CB 1.383 39.432 38.000 0.082 0.000 1.366 82 I HN 0.082 nan 8.210 nan 0.000 0.466 83 R N 4.542 125.063 120.500 0.035 0.000 2.371 83 R HA 0.687 5.027 4.340 0.000 0.000 0.312 83 R C -0.699 175.629 176.300 0.046 0.000 0.980 83 R CA -0.504 55.614 56.100 0.030 0.000 0.867 83 R CB 1.954 32.259 30.300 0.008 0.000 1.163 83 R HN 0.744 nan 8.270 nan 0.000 0.492 84 A N 2.571 125.406 122.820 0.025 0.000 2.303 84 A HA 0.470 4.790 4.320 0.000 0.000 0.320 84 A C -0.682 176.889 177.584 -0.020 0.000 1.192 84 A CA -0.669 51.364 52.037 -0.007 0.000 0.821 84 A CB 1.642 20.625 19.000 -0.028 0.000 1.188 84 A HN 0.462 nan 8.150 nan 0.000 0.492 85 V N 4.132 124.017 119.914 -0.048 0.000 2.394 85 V HA 0.628 4.748 4.120 0.000 0.000 0.282 85 V C -0.549 175.486 176.094 -0.098 0.000 1.031 85 V CA -0.405 61.864 62.300 -0.051 0.000 0.881 85 V CB 1.348 33.162 31.823 -0.015 0.000 0.982 85 V HN 0.964 nan 8.190 nan 0.000 0.451 86 V N 8.060 127.937 119.914 -0.062 0.000 2.435 86 V HA 0.865 4.985 4.120 0.000 0.000 0.290 86 V C -0.121 175.963 176.094 -0.016 0.000 1.030 86 V CA 0.222 62.489 62.300 -0.054 0.000 0.881 86 V CB 1.103 32.887 31.823 -0.064 0.000 0.983 86 V HN 1.420 nan 8.190 nan 0.000 0.445 87 C N 3.247 122.554 119.300 0.012 0.000 3.320 87 C HA 0.791 5.251 4.460 0.000 0.000 0.335 87 C C 0.454 175.461 174.990 0.030 0.000 1.430 87 C CA 0.092 59.122 59.018 0.019 0.000 1.271 87 C CB 1.146 28.895 27.740 0.016 0.000 1.609 87 C HN 1.067 nan 8.230 nan 0.000 0.457 88 S N -0.883 114.824 115.700 0.012 0.000 2.855 88 S HA 0.556 5.026 4.470 0.000 0.000 0.249 88 S C -0.503 174.084 174.600 -0.022 0.000 1.033 88 S CA 0.008 58.203 58.200 -0.009 0.000 1.038 88 S CB -0.504 62.695 63.200 -0.002 0.000 0.960 88 S HN 1.204 nan 8.310 nan 0.000 0.548 89 E N -0.417 119.779 120.200 -0.006 0.000 2.407 89 E HA 0.505 4.855 4.350 0.000 0.000 0.279 89 E C -3.060 173.558 176.600 0.029 0.000 1.012 89 E CA -1.782 54.622 56.400 0.008 0.000 0.800 89 E CB 0.010 29.732 29.700 0.036 0.000 1.276 89 E HN -0.063 nan 8.360 nan 0.000 0.452 90 P HA -0.012 nan 4.420 nan 0.000 0.231 90 P C 0.670 178.023 177.300 0.088 0.000 1.168 90 P CA 0.488 63.621 63.100 0.055 0.000 0.779 90 P CB -0.009 31.721 31.700 0.050 0.000 0.844 91 Y N 0.987 121.300 120.300 0.022 0.000 2.145 91 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 91 Y C 2.355 178.279 175.900 0.041 0.000 1.145 91 Y CA 1.779 59.896 58.100 0.028 0.000 1.148 91 Y CB -0.778 37.692 38.460 0.017 0.000 0.981 91 Y HN -0.147 nan 8.280 nan 0.000 0.507 92 S N 0.342 116.049 115.700 0.012 0.000 2.370 92 S HA -0.246 4.224 4.470 0.000 0.000 0.226 92 S C 2.253 176.822 174.600 -0.053 0.000 1.033 92 S CA 1.155 59.330 58.200 -0.043 0.000 1.011 92 S CB -0.862 62.364 63.200 0.043 0.000 0.852 92 S HN 0.652 nan 8.310 nan 0.000 0.457 93 A N 1.243 124.072 122.820 0.014 0.000 1.858 93 A HA -0.215 4.105 4.320 0.000 0.000 0.216 93 A C 2.126 179.805 177.584 0.157 0.000 1.190 93 A CA 1.865 53.979 52.037 0.128 0.000 0.617 93 A CB -0.868 18.222 19.000 0.150 0.000 0.827 93 A HN 0.578 nan 8.150 nan 0.000 0.443 94 Q N -1.052 118.761 119.800 0.022 0.000 2.050 94 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 94 Q C 1.981 177.904 176.000 -0.128 0.000 0.980 94 Q CA 1.842 57.622 55.803 -0.039 0.000 0.840 94 Q CB -0.240 28.459 28.738 -0.066 0.000 0.898 94 Q HN 0.497 nan 8.270 nan 0.000 0.424 95 L N 0.666 121.712 121.223 -0.295 0.000 2.109 95 L HA -0.110 4.231 4.340 0.000 0.000 0.207 95 L C 2.468 179.250 176.870 -0.147 0.000 1.086 95 L CA 2.012 56.671 54.840 -0.301 0.000 0.760 95 L CB -0.573 41.158 42.059 -0.547 0.000 0.910 95 L HN 0.404 nan 8.230 nan 0.000 0.437 96 S N -1.069 114.585 115.700 -0.077 0.000 2.400 96 S HA -0.202 4.268 4.470 0.000 0.000 0.232 96 S C 2.165 176.783 174.600 0.031 0.000 1.025 96 S CA 0.705 58.909 58.200 0.007 0.000 0.993 96 S CB -0.451 62.792 63.200 0.072 0.000 0.808 96 S HN 0.404 nan 8.310 nan 0.000 0.478 97 R N 1.301 121.817 120.500 0.027 0.000 2.057 97 R HA 0.069 4.409 4.340 0.000 0.000 0.229 97 R C 2.725 179.042 176.300 0.029 0.000 1.136 97 R CA 1.728 57.807 56.100 -0.036 0.000 0.952 97 R CB -1.076 29.131 30.300 -0.155 0.000 0.848 97 R HN 0.649 nan 8.270 nan 0.000 0.430 98 Q N 0.191 119.982 119.800 -0.015 0.000 2.096 98 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 98 Q C 1.400 177.355 176.000 -0.074 0.000 0.982 98 Q CA 1.557 57.343 55.803 -0.029 0.000 0.850 98 Q CB -0.038 28.644 28.738 -0.094 0.000 0.901 98 Q HN 0.286 nan 8.270 nan 0.000 0.422 99 N N -0.611 117.994 118.700 -0.158 0.000 2.463 99 N HA 0.020 4.760 4.740 0.000 0.000 0.183 99 N C 0.287 175.796 175.510 -0.002 0.000 1.064 99 N CA 0.654 53.469 53.050 -0.392 0.000 0.879 99 N CB 0.377 38.619 38.487 -0.408 0.000 1.148 99 N HN 0.200 nan 8.380 nan 0.000 0.451 100 N N 0.223 118.928 118.700 0.008 0.000 2.184 100 N HA 0.041 4.782 4.740 0.000 0.000 0.206 100 N C -0.858 174.554 175.510 -0.164 0.000 1.151 100 N CA -0.056 52.984 53.050 -0.018 0.000 0.878 100 N CB 0.709 39.194 38.487 -0.004 0.000 1.014 100 N HN -0.105 nan 8.380 nan 0.000 0.512 101 D N 1.608 121.826 120.400 -0.302 0.000 2.686 101 D HA -0.155 4.485 4.640 0.000 0.000 0.235 101 D C -0.637 175.536 176.300 -0.212 0.000 1.160 101 D CA 0.809 54.490 54.000 -0.532 0.000 0.645 101 D CB -1.237 38.848 40.800 -1.192 0.000 1.039 101 D HN 0.432 nan 8.370 nan 0.000 0.423 102 T N -1.373 113.161 114.554 -0.033 0.000 2.930 102 T HA 0.320 4.670 4.350 0.000 0.000 0.306 102 T C 1.322 176.147 174.700 0.208 0.000 1.045 102 T CA -0.033 62.140 62.100 0.123 0.000 1.134 102 T CB 1.124 70.155 68.868 0.272 0.000 0.961 102 T HN 0.279 nan 8.240 nan 0.000 0.545 103 N N 0.686 119.517 118.700 0.218 0.000 2.184 103 N HA 0.186 4.926 4.740 0.000 0.000 0.206 103 N C -0.544 175.202 175.510 0.394 0.000 1.151 103 N CA -0.364 52.844 53.050 0.263 0.000 0.878 103 N CB 0.416 38.957 38.487 0.090 0.000 1.014 103 N HN 0.464 nan 8.380 nan 0.000 0.512 104 V N 1.356 121.435 119.914 0.274 0.000 2.588 104 V HA 0.476 4.596 4.120 0.000 0.000 0.304 104 V C -1.207 174.700 176.094 -0.312 0.000 1.042 104 V CA -1.009 61.291 62.300 0.001 0.000 0.877 104 V CB 2.124 33.916 31.823 -0.051 0.000 0.996 104 V HN 0.179 nan 8.190 nan 0.000 0.425 105 L N 4.580 125.331 121.223 -0.788 0.000 2.322 105 L HA 0.984 5.324 4.340 0.000 0.000 0.281 105 L C -0.084 176.475 176.870 -0.518 0.000 1.014 105 L CA -0.018 54.291 54.840 -0.884 0.000 0.815 105 L CB 1.408 42.519 42.059 -1.580 0.000 1.247 105 L HN 0.806 nan 8.230 nan 0.000 0.421 106 A N 4.359 126.965 122.820 -0.356 0.000 2.413 106 A HA 0.943 5.263 4.320 0.000 0.000 0.307 106 A C -1.288 176.193 177.584 -0.172 0.000 1.087 106 A CA -0.418 51.386 52.037 -0.388 0.000 0.750 106 A CB 1.065 19.884 19.000 -0.301 0.000 1.296 106 A HN 0.846 nan 8.150 nan 0.000 0.423 107 F N -1.209 118.639 119.950 -0.169 0.000 2.779 107 F HA 0.791 5.318 4.527 0.000 0.000 0.316 107 F C 0.056 175.785 175.800 -0.119 0.000 1.164 107 F CA -0.776 57.147 58.000 -0.130 0.000 0.924 107 F CB 1.149 40.082 39.000 -0.112 0.000 1.348 107 F HN 0.823 nan 8.300 nan 0.000 0.467 108 G N -0.118 108.781 108.800 0.166 0.000 2.478 108 G HA2 0.441 4.401 3.960 0.000 0.000 0.317 108 G HA3 0.441 4.401 3.960 0.000 0.000 0.317 108 G C 0.244 175.196 174.900 0.087 0.000 1.259 108 G CA -0.237 44.888 45.100 0.041 0.000 0.933 108 G HN 1.095 nan 8.290 nan 0.000 0.478 109 S N 2.256 117.982 115.700 0.043 0.000 2.474 109 S HA -0.055 4.415 4.470 0.000 0.000 0.235 109 S C 1.679 176.289 174.600 0.017 0.000 0.997 109 S CA 0.360 58.589 58.200 0.047 0.000 0.949 109 S CB 0.051 63.262 63.200 0.019 0.000 0.766 109 S HN 0.408 nan 8.310 nan 0.000 0.517 110 R N 0.311 120.811 120.500 -0.000 0.000 2.334 110 R HA 0.406 4.746 4.340 0.000 0.000 0.216 110 R C 1.325 177.623 176.300 -0.003 0.000 0.905 110 R CA 0.231 56.328 56.100 -0.005 0.000 1.064 110 R CB -0.317 29.973 30.300 -0.017 0.000 1.046 110 R HN 0.461 nan 8.270 nan 0.000 0.508 111 V N 0.026 119.943 119.914 0.005 0.000 2.743 111 V HA 0.106 4.227 4.120 0.000 0.000 0.237 111 V C 0.882 176.975 176.094 -0.002 0.000 1.113 111 V CA 0.471 62.772 62.300 0.002 0.000 1.141 111 V CB 0.532 32.358 31.823 0.006 0.000 0.873 111 V HN -0.001 nan 8.190 nan 0.000 0.486 112 V N -0.635 119.282 119.914 0.004 0.000 2.630 112 V HA 0.933 5.054 4.120 0.000 0.000 0.305 112 V C 0.358 176.434 176.094 -0.030 0.000 1.046 112 V CA -0.342 61.941 62.300 -0.029 0.000 0.934 112 V CB 0.845 32.621 31.823 -0.078 0.000 1.003 112 V HN 0.237 nan 8.190 nan 0.000 0.451 113 G N 1.527 110.298 108.800 -0.049 0.000 2.599 113 G HA2 0.392 4.352 3.960 0.000 0.000 0.264 113 G HA3 0.392 4.352 3.960 0.000 0.000 0.264 113 G C 0.375 175.228 174.900 -0.079 0.000 1.200 113 G CA -0.174 44.897 45.100 -0.049 0.000 0.896 113 G HN 1.059 nan 8.290 nan 0.000 0.536 114 L N -0.252 120.930 121.223 -0.068 0.000 1.989 114 L HA -0.084 4.256 4.340 0.000 0.000 0.211 114 L C 2.526 179.308 176.870 -0.146 0.000 1.071 114 L CA 2.136 56.921 54.840 -0.091 0.000 0.749 114 L CB -0.408 41.611 42.059 -0.066 0.000 0.890 114 L HN 0.553 nan 8.230 nan 0.000 0.431 115 E N -0.581 119.544 120.200 -0.125 0.000 2.107 115 E HA -0.171 4.179 4.350 0.000 0.000 0.191 115 E C 2.188 178.693 176.600 -0.158 0.000 0.982 115 E CA 1.124 57.439 56.400 -0.142 0.000 0.809 115 E CB -0.587 29.055 29.700 -0.097 0.000 0.756 115 E HN 0.423 nan 8.360 nan 0.000 0.459 116 L N 1.289 122.427 121.223 -0.140 0.000 2.046 116 L HA -0.092 4.248 4.340 0.000 0.000 0.208 116 L C 2.201 178.927 176.870 -0.240 0.000 1.077 116 L CA 2.036 56.786 54.840 -0.149 0.000 0.747 116 L CB -0.959 41.031 42.059 -0.116 0.000 0.896 116 L HN 0.039 nan 8.230 nan 0.000 0.432 117 A N -0.469 122.158 122.820 -0.322 0.000 1.883 117 A HA -0.259 4.061 4.320 0.000 0.000 0.217 117 A C 2.303 179.592 177.584 -0.492 0.000 1.186 117 A CA 2.116 53.795 52.037 -0.596 0.000 0.624 117 A CB -0.550 18.085 19.000 -0.609 0.000 0.822 117 A HN 0.541 nan 8.150 nan 0.000 0.444 118 K N -1.144 119.035 120.400 -0.367 0.000 2.097 118 K HA -0.130 4.190 4.320 0.000 0.000 0.206 118 K C 2.150 178.607 176.600 -0.239 0.000 1.049 118 K CA 1.572 57.602 56.287 -0.429 0.000 0.933 118 K CB -0.311 31.782 32.500 -0.680 0.000 0.717 118 K HN 0.637 nan 8.250 nan 0.000 0.442 119 M N 1.071 120.561 119.600 -0.183 0.000 2.159 119 M HA -0.157 4.323 4.480 0.000 0.000 0.263 119 M C 1.942 178.210 176.300 -0.053 0.000 1.063 119 M CA 1.539 56.789 55.300 -0.083 0.000 1.110 119 M CB -0.030 32.526 32.600 -0.073 0.000 1.374 119 M HN 0.073 nan 8.290 nan 0.000 0.411 120 I N -0.655 119.839 120.570 -0.127 0.000 2.179 120 I HA -0.266 3.904 4.170 0.000 0.000 0.242 120 I C 2.236 178.362 176.117 0.015 0.000 1.088 120 I CA 1.009 62.253 61.300 -0.094 0.000 1.357 120 I CB -0.503 37.353 38.000 -0.241 0.000 1.051 120 I HN 0.122 nan 8.210 nan 0.000 0.409 121 V N 0.993 120.898 119.914 -0.014 0.000 2.287 121 V HA -0.331 3.789 4.120 0.000 0.000 0.248 121 V C 2.110 178.356 176.094 0.254 0.000 1.053 121 V CA 2.157 64.566 62.300 0.182 0.000 1.027 121 V CB -0.718 31.230 31.823 0.207 0.000 0.646 121 V HN 0.415 nan 8.190 nan 0.000 0.447 122 D N 0.299 120.813 120.400 0.190 0.000 2.123 122 D HA -0.138 4.502 4.640 0.000 0.000 0.196 122 D C 2.206 178.584 176.300 0.130 0.000 0.992 122 D CA 1.719 55.820 54.000 0.169 0.000 0.833 122 D CB -0.391 40.496 40.800 0.146 0.000 0.954 122 D HN 0.463 nan 8.370 nan 0.000 0.455 123 A N -0.004 122.891 122.820 0.125 0.000 1.898 123 A HA -0.150 4.170 4.320 0.000 0.000 0.216 123 A C 2.154 179.823 177.584 0.142 0.000 1.181 123 A CA 1.273 53.373 52.037 0.105 0.000 0.620 123 A CB -1.139 17.915 19.000 0.089 0.000 0.819 123 A HN 0.369 nan 8.150 nan 0.000 0.442 124 W N 0.578 121.883 121.300 0.009 0.000 2.381 124 W HA -0.088 4.572 4.660 0.000 0.000 0.301 124 W C 1.765 178.295 176.519 0.018 0.000 1.205 124 W CA 1.726 59.078 57.345 0.012 0.000 1.285 124 W CB -0.309 29.172 29.460 0.035 0.000 1.133 124 W HN 0.239 nan 8.180 nan 0.000 0.521 125 L N -0.088 121.205 121.223 0.116 0.000 2.141 125 L HA -0.029 4.312 4.340 0.000 0.000 0.209 125 L C 2.498 179.308 176.870 -0.102 0.000 1.094 125 L CA 1.376 56.180 54.840 -0.060 0.000 0.763 125 L CB -1.293 40.813 42.059 0.079 0.000 0.908 125 L HN 0.183 nan 8.230 nan 0.000 0.437 126 G N -0.514 108.263 108.800 -0.038 0.000 2.712 126 G HA2 0.201 4.161 3.960 0.000 0.000 0.212 126 G HA3 0.201 4.161 3.960 0.000 0.000 0.212 126 G C 0.591 175.454 174.900 -0.060 0.000 1.142 126 G CA 0.397 45.475 45.100 -0.038 0.000 0.789 126 G HN 0.334 nan 8.290 nan 0.000 0.535 127 A N 0.122 122.883 122.820 -0.098 0.000 2.309 127 A HA 0.671 4.991 4.320 0.000 0.000 0.298 127 A C -0.012 177.506 177.584 -0.110 0.000 1.165 127 A CA -0.450 51.532 52.037 -0.091 0.000 0.821 127 A CB 0.707 19.653 19.000 -0.090 0.000 1.102 127 A HN 0.272 nan 8.150 nan 0.000 0.500 128 Q N 0.737 120.500 119.800 -0.063 0.000 2.245 128 Q HA 0.240 4.580 4.340 0.000 0.000 0.256 128 Q C -1.383 174.625 176.000 0.014 0.000 0.942 128 Q CA -0.596 55.186 55.803 -0.036 0.000 0.896 128 Q CB 2.109 30.829 28.738 -0.031 0.000 1.272 128 Q HN 0.727 nan 8.270 nan 0.000 0.442 129 Y N 1.752 121.995 120.300 -0.095 0.000 2.442 129 Y HA -0.040 4.510 4.550 0.000 0.000 0.330 129 Y C 0.646 176.528 175.900 -0.029 0.000 1.129 129 Y CA 0.670 58.727 58.100 -0.072 0.000 1.365 129 Y CB 0.617 39.039 38.460 -0.063 0.000 1.233 129 Y HN 0.693 nan 8.280 nan 0.000 0.529 130 E N 3.975 123.885 120.200 -0.483 0.000 2.400 130 E HA 0.186 4.536 4.350 0.000 0.000 0.195 130 E C 1.398 177.709 176.600 -0.482 0.000 1.012 130 E CA 0.405 56.598 56.400 -0.344 0.000 0.875 130 E CB 0.063 29.703 29.700 -0.101 0.000 0.859 130 E HN 1.099 nan 8.360 nan 0.000 0.498 131 G N 1.017 109.159 108.800 -1.097 0.000 2.574 131 G HA2 -0.311 3.650 3.960 0.000 0.000 0.286 131 G HA3 -0.311 3.650 3.960 0.000 0.000 0.286 131 G C 0.771 175.552 174.900 -0.199 0.000 1.212 131 G CA -0.156 44.565 45.100 -0.631 0.000 0.979 131 G HN 0.814 nan 8.290 nan 0.000 0.557 132 G N -0.404 108.315 108.800 -0.134 0.000 2.556 132 G HA2 -0.153 3.807 3.960 0.000 0.000 0.283 132 G HA3 -0.153 3.807 3.960 0.000 0.000 0.283 132 G C 1.284 176.098 174.900 -0.143 0.000 1.177 132 G CA 2.709 47.732 45.100 -0.128 0.000 0.978 132 G HN 2.267 nan 8.290 nan 0.000 0.554 133 R N 0.085 120.430 120.500 -0.257 0.000 2.193 133 R HA -0.055 4.285 4.340 0.000 0.000 0.229 133 R C 1.997 178.183 176.300 -0.190 0.000 1.110 133 R CA 2.213 58.171 56.100 -0.237 0.000 0.988 133 R CB -0.578 29.554 30.300 -0.280 0.000 0.871 133 R HN 0.742 nan 8.270 nan 0.000 0.458 134 H N 0.336 119.419 119.070 0.020 0.000 2.462 134 H HA -0.061 4.495 4.556 0.000 0.000 0.292 134 H C 1.796 177.211 175.328 0.146 0.000 1.049 134 H CA 1.462 57.563 56.048 0.087 0.000 1.334 134 H CB -0.051 29.783 29.762 0.120 0.000 1.404 134 H HN 0.289 nan 8.280 nan 0.000 0.544 135 Q N 1.415 121.350 119.800 0.226 0.000 2.124 135 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 135 Q C 2.196 178.273 176.000 0.128 0.000 0.977 135 Q CA 1.324 57.259 55.803 0.219 0.000 0.850 135 Q CB -0.029 28.808 28.738 0.164 0.000 0.901 135 Q HN 0.476 nan 8.270 nan 0.000 0.429 136 Q N -0.564 119.285 119.800 0.081 0.000 2.135 136 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 136 Q C 2.171 178.209 176.000 0.064 0.000 0.981 136 Q CA 1.489 57.326 55.803 0.056 0.000 0.856 136 Q CB -0.052 28.704 28.738 0.031 0.000 0.902 136 Q HN 0.344 nan 8.270 nan 0.000 0.425 137 R N -0.311 120.242 120.500 0.087 0.000 2.062 137 R HA -0.079 4.261 4.340 0.000 0.000 0.229 137 R C 2.380 178.727 176.300 0.078 0.000 1.128 137 R CA 1.144 57.295 56.100 0.085 0.000 0.960 137 R CB -0.304 30.063 30.300 0.113 0.000 0.855 137 R HN 0.049 nan 8.270 nan 0.000 0.432 138 V N 1.494 121.467 119.914 0.099 0.000 2.332 138 V HA -0.264 3.857 4.120 0.000 0.000 0.248 138 V C 1.932 178.051 176.094 0.043 0.000 1.055 138 V CA 1.917 64.252 62.300 0.060 0.000 1.038 138 V CB -0.469 31.384 31.823 0.049 0.000 0.651 138 V HN 0.365 nan 8.190 nan 0.000 0.450 139 E N 0.130 120.362 120.200 0.054 0.000 2.153 139 E HA -0.163 4.187 4.350 0.000 0.000 0.194 139 E C 2.299 178.917 176.600 0.031 0.000 0.988 139 E CA 1.189 57.612 56.400 0.039 0.000 0.811 139 E CB -0.308 29.417 29.700 0.043 0.000 0.746 139 E HN 0.624 nan 8.360 nan 0.000 0.466 140 A N 0.923 123.763 122.820 0.034 0.000 1.969 140 A HA -0.133 4.187 4.320 0.000 0.000 0.218 140 A C 2.094 179.692 177.584 0.024 0.000 1.169 140 A CA 0.798 52.851 52.037 0.028 0.000 0.635 140 A CB -0.425 18.592 19.000 0.030 0.000 0.810 140 A HN 0.136 nan 8.150 nan 0.000 0.445 141 I N -0.494 120.091 120.570 0.025 0.000 2.179 141 I HA -0.217 3.953 4.170 0.000 0.000 0.242 141 I C 2.529 178.655 176.117 0.016 0.000 1.088 141 I CA 1.773 63.084 61.300 0.019 0.000 1.357 141 I CB -0.743 37.268 38.000 0.018 0.000 1.051 141 I HN 0.234 nan 8.210 nan 0.000 0.409 142 T N 0.932 115.495 114.554 0.016 0.000 2.759 142 T HA -0.162 4.188 4.350 0.000 0.000 0.269 142 T C 2.039 176.747 174.700 0.013 0.000 1.042 142 T CA 1.381 63.489 62.100 0.014 0.000 1.140 142 T CB -0.323 68.554 68.868 0.014 0.000 0.864 142 T HN 0.485 nan 8.240 nan 0.000 0.455 143 A N 1.128 123.957 122.820 0.015 0.000 1.940 143 A HA -0.039 4.281 4.320 0.000 0.000 0.219 143 A C 2.250 179.840 177.584 0.009 0.000 1.176 143 A CA 1.178 53.222 52.037 0.013 0.000 0.631 143 A CB -0.763 18.245 19.000 0.014 0.000 0.814 143 A HN 0.553 nan 8.150 nan 0.000 0.446 144 I N -0.478 120.098 120.570 0.009 0.000 2.226 144 I HA -0.260 3.910 4.170 0.000 0.000 0.245 144 I C 2.381 178.499 176.117 0.002 0.000 1.100 144 I CA 1.562 62.866 61.300 0.006 0.000 1.374 144 I CB -0.500 37.503 38.000 0.006 0.000 1.057 144 I HN 0.404 nan 8.210 nan 0.000 0.413 145 E N 0.343 120.545 120.200 0.004 0.000 2.160 145 E HA -0.199 4.151 4.350 0.000 0.000 0.195 145 E C 0.116 176.716 176.600 0.000 0.000 0.991 145 E CA 0.753 57.154 56.400 0.001 0.000 0.810 145 E CB 0.153 29.858 29.700 0.008 0.000 0.742 145 E HN 0.357 nan 8.360 nan 0.000 0.466 146 Q N -0.752 119.050 119.800 0.004 0.000 1.950 146 Q HA -0.014 4.326 4.340 0.000 0.000 0.266 146 Q C -1.004 174.999 176.000 0.006 0.000 0.791 146 Q CA 0.143 55.948 55.803 0.003 0.000 0.544 146 Q CB -1.055 27.683 28.738 0.000 0.000 0.768 146 Q HN 0.183 nan 8.270 nan 0.000 0.364 147 R N 0.000 120.505 120.500 0.008 0.000 2.786 147 R HA 0.000 4.340 4.340 0.000 0.000 0.208 147 R CA 0.000 56.106 56.100 0.010 0.000 0.921 147 R CB 0.000 30.307 30.300 0.012 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535