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 1x3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVGLSDSEE KLVRDAWAPI HGDLQGTANT VFYNYLKKYP SNQDKFETLK DATA SEQUENCE GHPLDEVKDT ANFKLIAGRI FTIFDNCVKN VGNDKGFQKV IADMSGPHVA DATA SEQUENCE RPITHGSYND LRGVIYDSMH LDSTHGAAWN KMMDNFFYVF YEcLDGRcSQ DATA SEQUENCE FS 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 0.000 177.101 177.584 -0.805 0.000 1.274 1 A CA 0.000 51.458 52.037 -0.966 0.000 0.836 1 A CB 0.000 18.782 19.000 -0.364 0.000 0.831 2 F N 1.033 120.551 119.950 -0.720 0.000 2.438 2 F HA 0.554 5.109 4.527 0.047 0.000 0.356 2 F C -0.191 175.505 175.800 -0.173 0.000 1.099 2 F CA 0.296 58.143 58.000 -0.255 0.000 1.185 2 F CB 1.110 40.120 39.000 0.017 0.000 1.115 2 F HN 0.315 nan 8.300 nan 0.000 0.526 3 V N 6.534 126.179 119.914 -0.448 0.000 2.349 3 V HA 0.396 4.546 4.120 0.049 0.000 0.284 3 V C 0.551 176.440 176.094 -0.341 0.000 1.014 3 V CA -0.846 61.299 62.300 -0.258 0.000 0.826 3 V CB 0.935 32.621 31.823 -0.229 0.000 1.009 3 V HN 0.986 nan 8.190 nan 0.000 0.431 4 G N 4.171 112.920 108.800 -0.086 0.000 2.484 4 G HA2 0.367 4.356 3.960 0.049 0.000 0.235 4 G HA3 0.367 4.356 3.960 0.049 0.000 0.235 4 G C -0.597 174.222 174.900 -0.136 0.000 1.282 4 G CA -0.125 44.940 45.100 -0.058 0.000 0.857 4 G HN 0.464 nan 8.290 nan 0.000 0.571 5 L N 0.962 122.092 121.223 -0.153 0.000 2.360 5 L HA 0.405 4.774 4.340 0.049 0.000 0.271 5 L C 1.145 177.967 176.870 -0.080 0.000 1.057 5 L CA -0.187 54.571 54.840 -0.136 0.000 0.803 5 L CB 1.685 43.644 42.059 -0.168 0.000 1.207 5 L HN 0.700 nan 8.230 nan 0.000 0.445 6 S N -0.300 115.361 115.700 -0.064 0.000 2.614 6 S HA 0.168 4.667 4.470 0.049 0.000 0.265 6 S C 0.601 175.180 174.600 -0.036 0.000 1.303 6 S CA -0.634 57.541 58.200 -0.042 0.000 1.000 6 S CB 0.689 63.867 63.200 -0.037 0.000 0.935 6 S HN 0.596 nan 8.310 nan 0.000 0.551 7 D N 1.394 121.780 120.400 -0.024 0.000 2.149 7 D HA -0.125 4.545 4.640 0.049 0.000 0.198 7 D C 2.292 178.583 176.300 -0.015 0.000 0.990 7 D CA 1.914 55.904 54.000 -0.016 0.000 0.839 7 D CB -0.672 40.123 40.800 -0.009 0.000 0.948 7 D HN 0.725 nan 8.370 nan 0.000 0.460 8 S N 0.522 116.210 115.700 -0.019 0.000 2.368 8 S HA -0.143 4.356 4.470 0.049 0.000 0.224 8 S C 1.830 176.413 174.600 -0.028 0.000 1.029 8 S CA 0.839 59.026 58.200 -0.021 0.000 0.988 8 S CB -0.354 62.830 63.200 -0.026 0.000 0.838 8 S HN 0.282 nan 8.310 nan 0.000 0.462 9 E N 1.266 121.444 120.200 -0.035 0.000 2.150 9 E HA -0.096 4.284 4.350 0.049 0.000 0.193 9 E C 2.175 178.764 176.600 -0.019 0.000 0.985 9 E CA 1.142 57.520 56.400 -0.037 0.000 0.814 9 E CB -0.150 29.518 29.700 -0.054 0.000 0.752 9 E HN 0.708 nan 8.360 nan 0.000 0.466 10 E N 1.044 121.230 120.200 -0.023 0.000 2.077 10 E HA -0.209 4.171 4.350 0.049 0.000 0.193 10 E C 2.033 178.650 176.600 0.029 0.000 0.989 10 E CA 0.962 57.356 56.400 -0.011 0.000 0.800 10 E CB -0.005 29.684 29.700 -0.018 0.000 0.746 10 E HN 0.066 nan 8.360 nan 0.000 0.452 11 K N 0.971 121.387 120.400 0.026 0.000 2.097 11 K HA -0.136 4.214 4.320 0.049 0.000 0.205 11 K C 2.101 178.753 176.600 0.086 0.000 1.050 11 K CA 0.832 57.148 56.287 0.050 0.000 0.938 11 K CB -0.016 32.503 32.500 0.033 0.000 0.718 11 K HN 0.076 nan 8.250 nan 0.000 0.442 12 L N 0.528 121.783 121.223 0.053 0.000 2.046 12 L HA -0.181 4.188 4.340 0.049 0.000 0.208 12 L C 2.364 179.380 176.870 0.244 0.000 1.077 12 L CA 0.825 55.708 54.840 0.071 0.000 0.747 12 L CB -0.338 41.655 42.059 -0.110 0.000 0.896 12 L HN 0.043 nan 8.230 nan 0.000 0.432 13 V N -0.193 119.844 119.914 0.205 0.000 2.307 13 V HA -0.259 3.890 4.120 0.049 0.000 0.245 13 V C 2.612 178.907 176.094 0.335 0.000 1.045 13 V CA 1.687 64.180 62.300 0.321 0.000 1.024 13 V CB -0.579 31.356 31.823 0.186 0.000 0.651 13 V HN 0.411 nan 8.190 nan 0.000 0.449 14 R N 0.007 120.639 120.500 0.220 0.000 2.083 14 R HA -0.173 4.197 4.340 0.049 0.000 0.237 14 R C 2.064 178.498 176.300 0.224 0.000 1.137 14 R CA 1.836 58.061 56.100 0.207 0.000 0.951 14 R CB -0.496 29.875 30.300 0.119 0.000 0.851 14 R HN 0.502 nan 8.270 nan 0.000 0.434 15 D N 0.492 121.014 120.400 0.203 0.000 2.144 15 D HA -0.083 4.586 4.640 0.049 0.000 0.200 15 D C 1.804 178.179 176.300 0.126 0.000 0.978 15 D CA 1.377 55.476 54.000 0.165 0.000 0.833 15 D CB -0.232 40.690 40.800 0.203 0.000 0.961 15 D HN 0.242 nan 8.370 nan 0.000 0.470 16 A N 0.330 123.272 122.820 0.204 0.000 1.933 16 A HA -0.165 4.184 4.320 0.049 0.000 0.218 16 A C 2.046 179.641 177.584 0.018 0.000 1.175 16 A CA 0.927 53.000 52.037 0.060 0.000 0.628 16 A CB -1.025 18.066 19.000 0.150 0.000 0.814 16 A HN 0.461 nan 8.150 nan 0.000 0.444 17 W N 0.355 121.620 121.300 -0.058 0.000 2.863 17 W HA 0.124 4.810 4.660 0.044 0.000 0.258 17 W C 2.060 178.598 176.519 0.032 0.000 1.298 17 W CA 0.655 57.972 57.345 -0.046 0.000 1.451 17 W CB 0.000 29.549 29.460 0.148 0.000 1.107 17 W HN 0.459 nan 8.180 nan 0.000 0.641 18 A N 2.153 125.036 122.820 0.105 0.000 1.896 18 A HA -0.268 4.081 4.320 0.049 0.000 0.220 18 A C -0.314 177.232 177.584 -0.063 0.000 1.206 18 A CA 2.322 54.386 52.037 0.046 0.000 0.647 18 A CB -2.127 16.902 19.000 0.050 0.000 0.828 18 A HN 0.219 nan 8.150 nan 0.000 0.455 19 P HA -0.136 nan 4.420 nan 0.000 0.215 19 P C 1.382 178.537 177.300 -0.242 0.000 1.153 19 P CA 1.106 64.112 63.100 -0.156 0.000 0.853 19 P CB -0.110 31.497 31.700 -0.156 0.000 0.788 20 I N -2.060 118.254 120.570 -0.427 0.000 2.353 20 I HA -0.231 3.968 4.170 0.049 0.000 0.248 20 I C 2.477 178.265 176.117 -0.549 0.000 1.119 20 I CA 1.225 62.169 61.300 -0.594 0.000 1.417 20 I CB -0.664 36.694 38.000 -1.071 0.000 1.078 20 I HN 0.014 nan 8.210 nan 0.000 0.421 21 H N 1.087 119.749 119.070 -0.680 0.000 2.387 21 H HA -0.125 4.460 4.556 0.048 0.000 0.299 21 H C 2.103 177.359 175.328 -0.120 0.000 1.099 21 H CA 1.751 57.631 56.048 -0.279 0.000 1.315 21 H CB -0.323 29.411 29.762 -0.046 0.000 1.380 21 H HN 0.256 nan 8.280 nan 0.000 0.513 22 G N -1.320 107.382 108.800 -0.163 0.000 2.744 22 G HA2 -0.100 3.890 3.960 0.049 0.000 0.211 22 G HA3 -0.100 3.890 3.960 0.049 0.000 0.211 22 G C 0.036 174.839 174.900 -0.161 0.000 1.143 22 G CA 0.787 45.795 45.100 -0.152 0.000 0.788 22 G HN 0.477 nan 8.290 nan 0.000 0.534 23 D N -0.801 119.489 120.400 -0.183 0.000 3.118 23 D HA 0.109 4.779 4.640 0.049 0.000 0.286 23 D C 1.275 177.472 176.300 -0.173 0.000 1.255 23 D CA -0.616 53.291 54.000 -0.155 0.000 0.748 23 D CB 0.074 40.793 40.800 -0.134 0.000 1.332 23 D HN -0.067 nan 8.370 nan 0.000 0.575 24 L N 1.208 122.337 121.223 -0.157 0.000 1.994 24 L HA -0.088 4.282 4.340 0.049 0.000 0.208 24 L C 2.167 178.960 176.870 -0.128 0.000 1.071 24 L CA 2.066 56.852 54.840 -0.092 0.000 0.745 24 L CB -0.349 41.714 42.059 0.007 0.000 0.892 24 L HN 0.259 nan 8.230 nan 0.000 0.431 25 Q N -0.651 119.087 119.800 -0.104 0.000 2.079 25 Q HA -0.072 4.297 4.340 0.049 0.000 0.200 25 Q C 2.081 177.992 176.000 -0.148 0.000 0.974 25 Q CA 1.906 57.643 55.803 -0.110 0.000 0.840 25 Q CB -0.847 27.855 28.738 -0.060 0.000 0.898 25 Q HN 0.520 nan 8.270 nan 0.000 0.430 26 G N -1.012 107.709 108.800 -0.132 0.000 2.421 26 G HA2 -0.251 3.739 3.960 0.049 0.000 0.216 26 G HA3 -0.251 3.739 3.960 0.049 0.000 0.216 26 G C 1.448 176.248 174.900 -0.167 0.000 1.171 26 G CA 1.306 46.335 45.100 -0.119 0.000 0.775 26 G HN 0.439 nan 8.290 nan 0.000 0.543 27 T N 1.709 116.120 114.554 -0.239 0.000 2.708 27 T HA 0.002 4.382 4.350 0.049 0.000 0.266 27 T C 2.833 177.195 174.700 -0.564 0.000 1.037 27 T CA 1.599 63.516 62.100 -0.305 0.000 1.146 27 T CB -0.456 68.238 68.868 -0.291 0.000 0.865 27 T HN 0.381 nan 8.240 nan 0.000 0.435 28 A N 2.711 124.985 122.820 -0.911 0.000 1.873 28 A HA -0.229 4.121 4.320 0.049 0.000 0.218 28 A C 2.249 179.611 177.584 -0.371 0.000 1.193 28 A CA 1.857 53.178 52.037 -1.194 0.000 0.629 28 A CB -0.792 17.755 19.000 -0.755 0.000 0.826 28 A HN 0.423 nan 8.150 nan 0.000 0.447 29 N N -0.321 118.295 118.700 -0.140 0.000 2.104 29 N HA -0.114 4.655 4.740 0.049 0.000 0.190 29 N C 1.768 177.428 175.510 0.250 0.000 1.024 29 N CA 2.007 55.153 53.050 0.159 0.000 0.853 29 N CB -0.964 37.607 38.487 0.139 0.000 1.008 29 N HN 0.539 nan 8.380 nan 0.000 0.424 30 T N 1.051 115.659 114.554 0.090 0.000 2.701 30 T HA -0.020 4.360 4.350 0.049 0.000 0.263 30 T C 2.206 177.048 174.700 0.235 0.000 1.040 30 T CA 0.833 63.017 62.100 0.139 0.000 1.147 30 T CB -0.360 68.534 68.868 0.044 0.000 0.865 30 T HN -0.038 nan 8.240 nan 0.000 0.426 31 V N 1.099 121.111 119.914 0.163 0.000 2.343 31 V HA -0.119 4.031 4.120 0.049 0.000 0.247 31 V C 2.065 178.410 176.094 0.418 0.000 1.051 31 V CA 1.512 63.980 62.300 0.279 0.000 1.036 31 V CB -0.700 31.337 31.823 0.355 0.000 0.654 31 V HN 0.381 nan 8.190 nan 0.000 0.451 32 F N -0.053 120.026 119.950 0.216 0.000 2.134 32 F HA -0.187 4.373 4.527 0.055 0.000 0.299 32 F C 2.287 178.317 175.800 0.383 0.000 1.097 32 F CA 1.558 59.696 58.000 0.229 0.000 1.264 32 F CB -0.639 38.316 39.000 -0.076 0.000 1.001 32 F HN 0.284 nan 8.300 nan 0.000 0.479 33 Y N 1.226 121.749 120.300 0.373 0.000 2.145 33 Y HA -0.244 4.334 4.550 0.046 0.000 0.286 33 Y C 2.308 178.284 175.900 0.127 0.000 1.145 33 Y CA 2.197 60.457 58.100 0.267 0.000 1.148 33 Y CB -0.821 37.764 38.460 0.210 0.000 0.981 33 Y HN -0.008 nan 8.280 nan 0.000 0.507 34 N N -0.523 118.306 118.700 0.214 0.000 2.223 34 N HA -0.232 4.537 4.740 0.049 0.000 0.185 34 N C 1.693 177.250 175.510 0.079 0.000 1.016 34 N CA 1.588 54.693 53.050 0.091 0.000 0.863 34 N CB -0.926 37.681 38.487 0.200 0.000 0.983 34 N HN 0.548 nan 8.380 nan 0.000 0.429 35 Y N 1.617 121.962 120.300 0.076 0.000 2.163 35 Y HA -0.022 4.554 4.550 0.044 0.000 0.288 35 Y C 2.094 178.036 175.900 0.071 0.000 1.136 35 Y CA 1.309 59.512 58.100 0.172 0.000 1.147 35 Y CB -0.501 38.105 38.460 0.244 0.000 0.987 35 Y HN -0.047 nan 8.280 nan 0.000 0.509 36 L N 0.275 121.358 121.223 -0.233 0.000 2.291 36 L HA -0.145 4.225 4.340 0.049 0.000 0.214 36 L C 2.473 179.148 176.870 -0.326 0.000 1.120 36 L CA 1.475 56.100 54.840 -0.359 0.000 0.799 36 L CB -0.452 41.393 42.059 -0.356 0.000 0.925 36 L HN 0.189 nan 8.230 nan 0.000 0.446 37 K N 0.815 120.979 120.400 -0.394 0.000 2.137 37 K HA -0.167 4.183 4.320 0.049 0.000 0.202 37 K C 2.219 178.637 176.600 -0.302 0.000 1.052 37 K CA 0.961 57.013 56.287 -0.392 0.000 0.961 37 K CB 0.193 32.360 32.500 -0.555 0.000 0.741 37 K HN 0.042 nan 8.250 nan 0.000 0.452 38 K N -0.564 119.636 120.400 -0.334 0.000 2.167 38 K HA -0.078 4.272 4.320 0.049 0.000 0.203 38 K C -0.266 175.912 176.600 -0.703 0.000 1.052 38 K CA 0.910 56.888 56.287 -0.516 0.000 0.956 38 K CB 0.248 32.374 32.500 -0.623 0.000 0.735 38 K HN 0.089 nan 8.250 nan 0.000 0.451 39 Y N 0.642 120.806 120.300 -0.226 0.000 2.658 39 Y HA 0.267 4.846 4.550 0.048 0.000 0.362 39 Y C -2.024 173.714 175.900 -0.270 0.000 1.017 39 Y CA -2.476 55.481 58.100 -0.239 0.000 1.134 39 Y CB 1.303 39.573 38.460 -0.316 0.000 1.144 39 Y HN 0.102 nan 8.280 nan 0.000 0.655 40 P HA -0.213 nan 4.420 nan 0.000 0.221 40 P C 1.458 178.738 177.300 -0.034 0.000 1.145 40 P CA 1.778 64.827 63.100 -0.086 0.000 0.795 40 P CB 0.284 31.936 31.700 -0.080 0.000 0.775 41 S N -0.120 115.574 115.700 -0.009 0.000 2.419 41 S HA -0.170 4.330 4.470 0.049 0.000 0.233 41 S C 1.697 176.312 174.600 0.024 0.000 1.016 41 S CA 1.377 59.583 58.200 0.010 0.000 0.974 41 S CB -1.610 61.601 63.200 0.019 0.000 0.786 41 S HN 0.227 nan 8.310 nan 0.000 0.492 42 N N 1.323 120.031 118.700 0.013 0.000 2.459 42 N HA -0.002 4.767 4.740 0.049 0.000 0.181 42 N C 1.820 177.473 175.510 0.238 0.000 1.046 42 N CA 0.722 53.827 53.050 0.092 0.000 0.904 42 N CB -0.235 38.283 38.487 0.052 0.000 0.964 42 N HN 0.581 nan 8.380 nan 0.000 0.444 43 Q N 0.912 120.810 119.800 0.164 0.000 2.124 43 Q HA -0.183 4.186 4.340 0.049 0.000 0.202 43 Q C 0.646 176.823 176.000 0.295 0.000 0.977 43 Q CA 1.350 57.306 55.803 0.254 0.000 0.850 43 Q CB 0.135 28.939 28.738 0.111 0.000 0.901 43 Q HN 0.296 nan 8.270 nan 0.000 0.429 44 D N 0.040 120.536 120.400 0.160 0.000 2.263 44 D HA -0.126 4.544 4.640 0.049 0.000 0.208 44 D C 1.506 177.862 176.300 0.094 0.000 0.971 44 D CA 0.691 54.759 54.000 0.113 0.000 0.867 44 D CB 0.095 40.928 40.800 0.055 0.000 0.929 44 D HN 0.145 nan 8.370 nan 0.000 0.492 45 K N 0.007 120.444 120.400 0.061 0.000 2.211 45 K HA -0.057 4.293 4.320 0.049 0.000 0.203 45 K C 0.385 176.867 176.600 -0.197 0.000 1.050 45 K CA 0.285 56.502 56.287 -0.116 0.000 0.945 45 K CB -0.342 32.004 32.500 -0.255 0.000 0.732 45 K HN 0.221 nan 8.250 nan 0.000 0.451 46 F N 2.307 122.348 119.950 0.151 0.000 2.377 46 F HA 0.130 4.659 4.527 0.004 0.000 0.360 46 F C 1.372 177.256 175.800 0.139 0.000 1.147 46 F CA -0.451 57.651 58.000 0.170 0.000 1.170 46 F CB 0.747 39.900 39.000 0.254 0.000 1.339 46 F HN -0.132 nan 8.300 nan 0.000 0.552 47 E N 0.597 120.920 120.200 0.206 0.000 2.233 47 E HA -0.211 4.169 4.350 0.049 0.000 0.199 47 E C 2.177 178.890 176.600 0.189 0.000 1.004 47 E CA 1.954 58.447 56.400 0.155 0.000 0.819 47 E CB -0.352 29.409 29.700 0.101 0.000 0.738 47 E HN 0.669 nan 8.360 nan 0.000 0.478 48 T N -1.978 112.721 114.554 0.241 0.000 3.067 48 T HA 0.060 4.440 4.350 0.049 0.000 0.261 48 T C 1.948 176.832 174.700 0.306 0.000 1.110 48 T CA 0.320 62.564 62.100 0.240 0.000 1.113 48 T CB -0.088 68.909 68.868 0.214 0.000 0.917 48 T HN 0.080 nan 8.240 nan 0.000 0.499 49 L N -0.517 120.910 121.223 0.339 0.000 2.556 49 L HA 0.365 4.735 4.340 0.049 0.000 0.226 49 L C 1.229 178.278 176.870 0.297 0.000 1.089 49 L CA -0.325 54.736 54.840 0.368 0.000 0.864 49 L CB -0.146 42.128 42.059 0.357 0.000 1.067 49 L HN 0.126 nan 8.230 nan 0.000 0.477 50 K N 1.230 121.751 120.400 0.202 0.000 2.484 50 K HA 0.154 4.504 4.320 0.049 0.000 0.280 50 K C 1.062 177.583 176.600 -0.132 0.000 1.013 50 K CA 1.042 57.370 56.287 0.069 0.000 1.029 50 K CB 0.330 32.870 32.500 0.068 0.000 0.902 50 K HN 0.221 nan 8.250 nan 0.000 0.481 51 G N 2.943 111.652 108.800 -0.151 0.000 2.175 51 G HA2 -0.190 3.799 3.960 0.049 0.000 0.244 51 G HA3 -0.190 3.799 3.960 0.049 0.000 0.244 51 G C -0.379 174.291 174.900 -0.382 0.000 0.982 51 G CA 0.013 44.941 45.100 -0.287 0.000 0.641 51 G HN 0.760 nan 8.290 nan 0.000 0.527 52 H N 0.098 119.200 119.070 0.053 0.000 2.622 52 H HA 0.478 5.059 4.556 0.043 0.000 0.363 52 H C -2.568 172.779 175.328 0.032 0.000 1.151 52 H CA -1.994 54.079 56.048 0.042 0.000 1.184 52 H CB 1.683 31.476 29.762 0.052 0.000 1.643 52 H HN 0.035 nan 8.280 nan 0.000 0.531 53 P HA -0.060 nan 4.420 nan 0.000 0.268 53 P C 1.134 178.475 177.300 0.069 0.000 1.205 53 P CA -0.331 62.814 63.100 0.074 0.000 0.771 53 P CB 0.914 32.645 31.700 0.053 0.000 0.858 54 L N 3.327 124.574 121.223 0.040 0.000 2.013 54 L HA -0.209 4.160 4.340 0.049 0.000 0.212 54 L C 1.383 178.273 176.870 0.033 0.000 1.073 54 L CA 2.091 56.946 54.840 0.026 0.000 0.753 54 L CB -0.979 41.057 42.059 -0.038 0.000 0.890 54 L HN 0.323 nan 8.230 nan 0.000 0.432 55 D N -0.812 119.624 120.400 0.061 0.000 2.350 55 D HA -0.194 4.475 4.640 0.049 0.000 0.216 55 D C 1.970 178.242 176.300 -0.046 0.000 0.968 55 D CA 1.046 55.066 54.000 0.033 0.000 0.894 55 D CB 0.164 40.986 40.800 0.037 0.000 0.909 55 D HN 0.656 nan 8.370 nan 0.000 0.520 56 E N 0.537 120.720 120.200 -0.028 0.000 2.086 56 E HA -0.107 4.273 4.350 0.049 0.000 0.190 56 E C 2.029 178.577 176.600 -0.086 0.000 0.975 56 E CA 0.622 56.996 56.400 -0.044 0.000 0.813 56 E CB 0.364 30.064 29.700 -0.001 0.000 0.768 56 E HN 0.160 nan 8.360 nan 0.000 0.457 57 V N -0.103 119.762 119.914 -0.081 0.000 3.235 57 V HA -0.031 4.119 4.120 0.049 0.000 0.259 57 V C 2.169 178.081 176.094 -0.303 0.000 1.133 57 V CA 1.216 63.462 62.300 -0.090 0.000 1.128 57 V CB -0.495 31.372 31.823 0.072 0.000 0.757 57 V HN 0.228 nan 8.190 nan 0.000 0.469 58 K N 0.770 120.834 120.400 -0.559 0.000 2.211 58 K HA -0.190 4.160 4.320 0.049 0.000 0.204 58 K C 1.137 177.384 176.600 -0.589 0.000 1.047 58 K CA 2.108 57.725 56.287 -1.116 0.000 0.935 58 K CB -0.474 31.614 32.500 -0.688 0.000 0.728 58 K HN 0.463 nan 8.250 nan 0.000 0.452 59 D N 1.701 121.931 120.400 -0.283 0.000 2.340 59 D HA -0.009 4.661 4.640 0.049 0.000 0.217 59 D C 0.159 176.431 176.300 -0.047 0.000 1.081 59 D CA 0.491 54.410 54.000 -0.135 0.000 0.842 59 D CB 0.494 41.224 40.800 -0.116 0.000 0.934 59 D HN 0.442 nan 8.370 nan 0.000 0.511 60 T N -2.572 111.974 114.554 -0.014 0.000 2.913 60 T HA 0.511 4.890 4.350 0.049 0.000 0.287 60 T C 1.500 176.268 174.700 0.113 0.000 1.008 60 T CA -0.468 61.659 62.100 0.044 0.000 1.067 60 T CB 2.282 71.178 68.868 0.047 0.000 0.996 60 T HN -0.091 nan 8.240 nan 0.000 0.513 61 A N 1.898 124.765 122.820 0.078 0.000 1.940 61 A HA -0.147 4.202 4.320 0.049 0.000 0.219 61 A C 2.355 180.003 177.584 0.105 0.000 1.176 61 A CA 1.745 53.830 52.037 0.080 0.000 0.631 61 A CB -1.196 17.834 19.000 0.049 0.000 0.814 61 A HN 1.009 nan 8.150 nan 0.000 0.446 62 N N -1.150 117.619 118.700 0.115 0.000 2.069 62 N HA -0.215 4.555 4.740 0.049 0.000 0.191 62 N C 1.761 177.370 175.510 0.165 0.000 1.031 62 N CA 1.909 55.034 53.050 0.125 0.000 0.852 62 N CB -0.300 38.264 38.487 0.129 0.000 1.018 62 N HN 0.488 nan 8.380 nan 0.000 0.423 63 F N 1.789 121.784 119.950 0.075 0.000 2.102 63 F HA -0.084 4.478 4.527 0.059 0.000 0.298 63 F C 2.301 178.152 175.800 0.085 0.000 1.105 63 F CA 1.365 59.441 58.000 0.126 0.000 1.239 63 F CB -0.075 39.010 39.000 0.142 0.000 0.991 63 F HN -0.047 nan 8.300 nan 0.000 0.474 64 K N -0.029 120.541 120.400 0.284 0.000 2.148 64 K HA -0.137 4.212 4.320 0.049 0.000 0.204 64 K C 2.007 178.593 176.600 -0.025 0.000 1.050 64 K CA 0.912 57.276 56.287 0.128 0.000 0.942 64 K CB -0.316 32.274 32.500 0.150 0.000 0.724 64 K HN 0.264 nan 8.250 nan 0.000 0.446 65 L N 1.330 122.548 121.223 -0.008 0.000 2.056 65 L HA -0.119 4.251 4.340 0.049 0.000 0.207 65 L C 2.087 178.898 176.870 -0.097 0.000 1.078 65 L CA 1.617 56.441 54.840 -0.028 0.000 0.749 65 L CB -0.611 41.453 42.059 0.009 0.000 0.901 65 L HN 0.201 nan 8.230 nan 0.000 0.433 66 I N -0.374 120.091 120.570 -0.175 0.000 2.142 66 I HA -0.289 3.911 4.170 0.049 0.000 0.240 66 I C 2.683 178.491 176.117 -0.516 0.000 1.078 66 I CA 1.250 62.366 61.300 -0.308 0.000 1.343 66 I CB -0.506 37.247 38.000 -0.412 0.000 1.046 66 I HN 0.198 nan 8.210 nan 0.000 0.405 67 A N 0.970 123.351 122.820 -0.731 0.000 1.908 67 A HA -0.159 4.191 4.320 0.049 0.000 0.218 67 A C 2.426 179.892 177.584 -0.197 0.000 1.181 67 A CA 2.058 53.707 52.037 -0.647 0.000 0.627 67 A CB -1.477 17.232 19.000 -0.484 0.000 0.818 67 A HN 0.491 nan 8.150 nan 0.000 0.445 68 G N -0.752 107.967 108.800 -0.135 0.000 2.402 68 G HA2 -0.203 3.786 3.960 0.049 0.000 0.216 68 G HA3 -0.203 3.786 3.960 0.049 0.000 0.216 68 G C 1.731 176.662 174.900 0.052 0.000 1.162 68 G CA 0.733 45.826 45.100 -0.011 0.000 0.777 68 G HN 0.521 nan 8.290 nan 0.000 0.539 69 R N -0.075 120.423 120.500 -0.003 0.000 2.096 69 R HA 0.049 4.418 4.340 0.049 0.000 0.235 69 R C 2.544 178.859 176.300 0.025 0.000 1.127 69 R CA 0.846 56.954 56.100 0.014 0.000 0.968 69 R CB -0.434 29.865 30.300 -0.003 0.000 0.861 69 R HN 0.407 nan 8.270 nan 0.000 0.440 70 I N -0.071 120.517 120.570 0.031 0.000 2.142 70 I HA -0.267 3.933 4.170 0.049 0.000 0.240 70 I C 1.922 178.115 176.117 0.127 0.000 1.078 70 I CA 1.428 62.752 61.300 0.041 0.000 1.343 70 I CB -0.303 37.747 38.000 0.082 0.000 1.046 70 I HN -0.004 nan 8.210 nan 0.000 0.405 71 F N 0.980 121.007 119.950 0.128 0.000 2.365 71 F HA -0.149 4.402 4.527 0.041 0.000 0.300 71 F C 2.640 178.607 175.800 0.279 0.000 1.090 71 F CA 1.219 59.410 58.000 0.318 0.000 1.408 71 F CB -0.941 38.217 39.000 0.263 0.000 1.060 71 F HN 0.001 nan 8.300 nan 0.000 0.534 72 T N 0.344 115.062 114.554 0.273 0.000 2.821 72 T HA -0.116 4.264 4.350 0.049 0.000 0.267 72 T C 2.183 176.929 174.700 0.076 0.000 1.046 72 T CA 0.950 63.158 62.100 0.181 0.000 1.139 72 T CB -0.136 68.794 68.868 0.103 0.000 0.871 72 T HN 0.017 nan 8.240 nan 0.000 0.454 73 I N 0.622 121.159 120.570 -0.054 0.000 2.226 73 I HA -0.068 4.131 4.170 0.049 0.000 0.245 73 I C 2.031 177.984 176.117 -0.274 0.000 1.100 73 I CA 1.390 62.559 61.300 -0.218 0.000 1.374 73 I CB -1.200 36.569 38.000 -0.384 0.000 1.057 73 I HN 0.202 nan 8.210 nan 0.000 0.413 74 F N 1.378 121.195 119.950 -0.223 0.000 2.171 74 F HA -0.213 4.347 4.527 0.055 0.000 0.300 74 F C 2.385 177.943 175.800 -0.404 0.000 1.090 74 F CA 1.612 59.349 58.000 -0.437 0.000 1.293 74 F CB -0.826 37.819 39.000 -0.592 0.000 1.013 74 F HN 0.149 nan 8.300 nan 0.000 0.486 75 D N -0.163 120.336 120.400 0.165 0.000 2.117 75 D HA -0.169 4.501 4.640 0.049 0.000 0.197 75 D C 1.856 178.223 176.300 0.111 0.000 0.987 75 D CA 1.284 55.475 54.000 0.318 0.000 0.829 75 D CB -0.166 40.968 40.800 0.557 0.000 0.961 75 D HN 0.013 nan 8.370 nan 0.000 0.460 76 N N -0.628 118.101 118.700 0.048 0.000 2.331 76 N HA -0.084 4.685 4.740 0.049 0.000 0.180 76 N C 1.687 177.170 175.510 -0.046 0.000 1.019 76 N CA 0.372 53.424 53.050 0.004 0.000 0.881 76 N CB -0.482 37.988 38.487 -0.028 0.000 0.972 76 N HN 0.316 nan 8.380 nan 0.000 0.435 77 C N -0.203 119.029 119.300 -0.113 0.000 2.466 77 C HA 0.047 4.536 4.460 0.049 0.000 0.278 77 C C 2.764 177.805 174.990 0.085 0.000 1.288 77 C CA 0.192 59.159 59.018 -0.085 0.000 1.722 77 C CB -0.759 26.864 27.740 -0.195 0.000 2.017 77 C HN 0.201 nan 8.230 nan 0.000 0.488 78 V N 1.029 120.887 119.914 -0.094 0.000 2.407 78 V HA -0.224 3.926 4.120 0.049 0.000 0.248 78 V C 2.397 178.493 176.094 0.002 0.000 1.055 78 V CA 1.767 64.006 62.300 -0.101 0.000 1.049 78 V CB -0.607 31.024 31.823 -0.320 0.000 0.662 78 V HN 0.568 nan 8.190 nan 0.000 0.455 79 K N 0.327 120.738 120.400 0.018 0.000 2.152 79 K HA -0.158 4.192 4.320 0.049 0.000 0.206 79 K C 1.204 177.834 176.600 0.050 0.000 1.048 79 K CA 1.802 58.111 56.287 0.037 0.000 0.933 79 K CB -0.210 32.320 32.500 0.049 0.000 0.721 79 K HN 0.490 nan 8.250 nan 0.000 0.447 80 N N -0.047 118.704 118.700 0.084 0.000 2.279 80 N HA 0.001 4.770 4.740 0.049 0.000 0.226 80 N C 0.735 176.335 175.510 0.150 0.000 1.126 80 N CA -0.110 53.011 53.050 0.118 0.000 0.846 80 N CB 0.955 39.524 38.487 0.137 0.000 1.050 80 N HN -0.123 nan 8.380 nan 0.000 0.502 81 V N -0.115 119.848 119.914 0.081 0.000 2.720 81 V HA -0.080 4.070 4.120 0.049 0.000 0.256 81 V C 1.727 177.776 176.094 -0.076 0.000 1.082 81 V CA 1.881 64.150 62.300 -0.051 0.000 1.101 81 V CB -0.416 31.367 31.823 -0.067 0.000 0.693 81 V HN 0.450 nan 8.190 nan 0.000 0.479 82 G N -0.396 108.395 108.800 -0.014 0.000 3.088 82 G HA2 0.028 4.018 3.960 0.049 0.000 0.217 82 G HA3 0.028 4.018 3.960 0.049 0.000 0.217 82 G C 0.491 175.394 174.900 0.005 0.000 1.159 82 G CA -0.009 45.083 45.100 -0.013 0.000 0.760 82 G HN 0.462 nan 8.290 nan 0.000 0.550 83 N N 0.799 119.515 118.700 0.027 0.000 2.617 83 N HA 0.124 4.894 4.740 0.049 0.000 0.263 83 N C -0.102 175.447 175.510 0.065 0.000 1.074 83 N CA -0.402 52.670 53.050 0.037 0.000 0.841 83 N CB 1.383 39.892 38.487 0.037 0.000 1.221 83 N HN -0.152 nan 8.380 nan 0.000 0.529 84 D N 1.828 122.252 120.400 0.040 0.000 2.116 84 D HA -0.177 4.492 4.640 0.049 0.000 0.193 84 D C 1.381 177.652 176.300 -0.048 0.000 0.998 84 D CA 1.249 55.255 54.000 0.010 0.000 0.836 84 D CB 0.536 41.285 40.800 -0.086 0.000 0.951 84 D HN 0.462 nan 8.370 nan 0.000 0.449 85 K N 0.473 120.845 120.400 -0.048 0.000 2.057 85 K HA -0.056 4.294 4.320 0.049 0.000 0.207 85 K C 2.203 178.792 176.600 -0.018 0.000 1.049 85 K CA 1.097 57.357 56.287 -0.044 0.000 0.931 85 K CB -0.795 31.689 32.500 -0.026 0.000 0.714 85 K HN 0.225 nan 8.250 nan 0.000 0.440 86 G N 0.404 109.214 108.800 0.016 0.000 2.402 86 G HA2 -0.254 3.736 3.960 0.049 0.000 0.216 86 G HA3 -0.254 3.736 3.960 0.049 0.000 0.216 86 G C 1.529 176.442 174.900 0.022 0.000 1.162 86 G CA 0.369 45.478 45.100 0.015 0.000 0.777 86 G HN 0.264 nan 8.290 nan 0.000 0.539 87 F N 1.392 121.292 119.950 -0.084 0.000 2.095 87 F HA -0.109 4.451 4.527 0.056 0.000 0.298 87 F C 2.982 178.679 175.800 -0.172 0.000 1.104 87 F CA 2.149 60.095 58.000 -0.089 0.000 1.232 87 F CB -0.204 38.794 39.000 -0.004 0.000 0.987 87 F HN 0.190 nan 8.300 nan 0.000 0.475 88 Q N 0.138 119.904 119.800 -0.056 0.000 2.124 88 Q HA -0.249 4.120 4.340 0.049 0.000 0.202 88 Q C 2.269 178.084 176.000 -0.307 0.000 0.977 88 Q CA 1.919 57.531 55.803 -0.319 0.000 0.850 88 Q CB -0.320 28.201 28.738 -0.361 0.000 0.901 88 Q HN 0.448 nan 8.270 nan 0.000 0.429 89 K N 0.487 120.779 120.400 -0.181 0.000 2.057 89 K HA -0.138 4.211 4.320 0.049 0.000 0.207 89 K C 1.940 178.425 176.600 -0.191 0.000 1.049 89 K CA 1.074 57.276 56.287 -0.142 0.000 0.931 89 K CB 0.037 32.488 32.500 -0.081 0.000 0.714 89 K HN 0.026 nan 8.250 nan 0.000 0.440 90 V N 1.765 121.534 119.914 -0.242 0.000 2.287 90 V HA -0.282 3.867 4.120 0.049 0.000 0.248 90 V C 2.275 178.157 176.094 -0.354 0.000 1.053 90 V CA 1.915 64.053 62.300 -0.270 0.000 1.027 90 V CB -0.326 31.313 31.823 -0.307 0.000 0.646 90 V HN 0.334 nan 8.190 nan 0.000 0.447 91 I N 0.138 120.400 120.570 -0.513 0.000 2.286 91 I HA -0.164 4.035 4.170 0.049 0.000 0.245 91 I C 2.690 178.582 176.117 -0.375 0.000 1.104 91 I CA 1.269 62.200 61.300 -0.616 0.000 1.397 91 I CB -0.695 36.745 38.000 -0.934 0.000 1.072 91 I HN 0.267 nan 8.210 nan 0.000 0.417 92 A N 0.918 123.564 122.820 -0.291 0.000 1.892 92 A HA -0.271 4.079 4.320 0.049 0.000 0.218 92 A C 1.957 179.484 177.584 -0.095 0.000 1.188 92 A CA 2.323 54.273 52.037 -0.146 0.000 0.631 92 A CB -0.690 18.263 19.000 -0.079 0.000 0.822 92 A HN 0.359 nan 8.150 nan 0.000 0.447 93 D N -0.868 119.468 120.400 -0.107 0.000 2.144 93 D HA -0.138 4.532 4.640 0.049 0.000 0.199 93 D C 1.849 178.124 176.300 -0.043 0.000 0.984 93 D CA 1.370 55.330 54.000 -0.066 0.000 0.834 93 D CB -0.351 40.407 40.800 -0.070 0.000 0.955 93 D HN 0.432 nan 8.370 nan 0.000 0.465 94 M N 1.031 120.582 119.600 -0.082 0.000 2.319 94 M HA -0.096 4.413 4.480 0.049 0.000 0.265 94 M C 1.890 178.267 176.300 0.129 0.000 1.068 94 M CA 1.122 56.407 55.300 -0.025 0.000 1.118 94 M CB -0.302 32.198 32.600 -0.165 0.000 1.395 94 M HN -0.004 nan 8.290 nan 0.000 0.435 95 S N 0.015 115.764 115.700 0.083 0.000 2.383 95 S HA -0.045 4.454 4.470 0.049 0.000 0.227 95 S C 2.117 176.830 174.600 0.188 0.000 1.026 95 S CA 1.185 59.508 58.200 0.206 0.000 0.981 95 S CB -1.536 61.695 63.200 0.052 0.000 0.818 95 S HN 0.569 nan 8.310 nan 0.000 0.472 96 G N 3.184 112.044 108.800 0.099 0.000 2.599 96 G HA2 -0.204 3.786 3.960 0.049 0.000 0.219 96 G HA3 -0.204 3.786 3.960 0.049 0.000 0.219 96 G C -0.629 174.316 174.900 0.075 0.000 1.193 96 G CA 1.225 46.363 45.100 0.063 0.000 0.778 96 G HN 0.574 nan 8.290 nan 0.000 0.589 97 P HA 0.024 nan 4.420 nan 0.000 0.228 97 P C 0.710 177.960 177.300 -0.084 0.000 1.151 97 P CA 0.995 64.080 63.100 -0.024 0.000 0.770 97 P CB -0.009 31.645 31.700 -0.078 0.000 0.786 98 H N -2.563 116.573 119.070 0.111 0.000 2.595 98 H HA 0.076 4.683 4.556 0.084 0.000 0.265 98 H C 1.767 177.155 175.328 0.099 0.000 0.953 98 H CA 0.151 56.300 56.048 0.169 0.000 1.197 98 H CB -0.547 29.414 29.762 0.332 0.000 1.438 98 H HN -0.158 nan 8.280 nan 0.000 0.531 99 V N 0.823 120.820 119.914 0.139 0.000 2.324 99 V HA -0.294 3.856 4.120 0.049 0.000 0.250 99 V C 2.299 178.426 176.094 0.054 0.000 1.060 99 V CA 2.073 64.408 62.300 0.058 0.000 1.042 99 V CB -0.765 31.071 31.823 0.022 0.000 0.650 99 V HN 0.577 nan 8.190 nan 0.000 0.450 100 A N -0.802 122.045 122.820 0.045 0.000 2.275 100 A HA 0.160 4.509 4.320 0.049 0.000 0.212 100 A C 1.122 178.726 177.584 0.033 0.000 1.201 100 A CA -0.091 51.964 52.037 0.029 0.000 0.843 100 A CB -0.208 18.800 19.000 0.013 0.000 0.873 100 A HN 0.502 nan 8.150 nan 0.000 0.492 101 R N 1.209 121.745 120.500 0.061 0.000 2.308 101 R HA 0.293 4.663 4.340 0.049 0.000 0.305 101 R C -2.323 174.018 176.300 0.067 0.000 1.053 101 R CA -1.684 54.447 56.100 0.052 0.000 0.957 101 R CB 0.683 31.019 30.300 0.060 0.000 1.022 101 R HN 0.116 nan 8.270 nan 0.000 0.461 102 P HA 0.093 nan 4.420 nan 0.000 0.230 102 P C -0.815 176.491 177.300 0.010 0.000 1.791 102 P CA 0.366 63.478 63.100 0.020 0.000 1.020 102 P CB -0.081 31.620 31.700 0.003 0.000 1.977 103 I N 1.359 121.953 120.570 0.040 0.000 2.433 103 I HA 0.238 4.438 4.170 0.049 0.000 0.292 103 I C 1.156 177.288 176.117 0.024 0.000 1.001 103 I CA -0.706 60.569 61.300 -0.042 0.000 1.119 103 I CB 2.235 40.135 38.000 -0.166 0.000 1.289 103 I HN 0.048 nan 8.210 nan 0.000 0.438 104 T N -0.038 114.509 114.554 -0.013 0.000 2.849 104 T HA 0.236 4.615 4.350 0.049 0.000 0.284 104 T C 1.073 175.916 174.700 0.238 0.000 1.004 104 T CA -0.169 61.976 62.100 0.076 0.000 1.021 104 T CB 0.784 69.666 68.868 0.022 0.000 1.013 104 T HN 0.569 nan 8.240 nan 0.000 0.527 105 H N 0.769 119.903 119.070 0.105 0.000 2.421 105 H HA -0.007 4.578 4.556 0.048 0.000 0.298 105 H C 2.417 177.850 175.328 0.175 0.000 1.087 105 H CA 0.555 56.721 56.048 0.196 0.000 1.330 105 H CB -0.293 29.400 29.762 -0.116 0.000 1.388 105 H HN 0.882 nan 8.280 nan 0.000 0.526 106 G N 0.157 109.067 108.800 0.184 0.000 2.440 106 G HA2 -0.276 3.714 3.960 0.049 0.000 0.218 106 G HA3 -0.276 3.714 3.960 0.049 0.000 0.218 106 G C 1.869 176.798 174.900 0.049 0.000 1.154 106 G CA 0.963 46.111 45.100 0.081 0.000 0.767 106 G HN 0.272 nan 8.290 nan 0.000 0.552 107 S N 0.082 115.808 115.700 0.044 0.000 2.356 107 S HA -0.100 4.399 4.470 0.049 0.000 0.223 107 S C 2.123 176.814 174.600 0.151 0.000 1.032 107 S CA 1.278 59.508 58.200 0.049 0.000 1.005 107 S CB -0.432 62.742 63.200 -0.043 0.000 0.867 107 S HN 0.458 nan 8.310 nan 0.000 0.449 108 Y N 2.539 123.012 120.300 0.288 0.000 2.181 108 Y HA -0.068 4.506 4.550 0.039 0.000 0.288 108 Y C 2.419 178.398 175.900 0.131 0.000 1.146 108 Y CA 0.778 59.081 58.100 0.338 0.000 1.164 108 Y CB -0.745 38.079 38.460 0.606 0.000 0.982 108 Y HN 0.231 nan 8.280 nan 0.000 0.515 109 N N 0.014 118.803 118.700 0.148 0.000 2.244 109 N HA -0.144 4.625 4.740 0.049 0.000 0.183 109 N C 1.234 176.732 175.510 -0.021 0.000 1.016 109 N CA 1.388 54.385 53.050 -0.089 0.000 0.866 109 N CB -0.418 38.025 38.487 -0.073 0.000 0.980 109 N HN 0.381 nan 8.380 nan 0.000 0.430 110 D N 0.644 121.034 120.400 -0.015 0.000 2.178 110 D HA -0.092 4.577 4.640 0.049 0.000 0.202 110 D C 2.014 178.376 176.300 0.103 0.000 0.974 110 D CA 0.306 54.239 54.000 -0.111 0.000 0.841 110 D CB -0.171 40.245 40.800 -0.640 0.000 0.953 110 D HN 0.143 nan 8.370 nan 0.000 0.478 111 L N 1.113 122.377 121.223 0.068 0.000 2.056 111 L HA -0.070 4.300 4.340 0.049 0.000 0.207 111 L C 2.251 179.156 176.870 0.058 0.000 1.078 111 L CA 1.524 56.277 54.840 -0.146 0.000 0.749 111 L CB -0.401 41.442 42.059 -0.360 0.000 0.901 111 L HN -0.155 nan 8.230 nan 0.000 0.433 112 R N -0.604 119.961 120.500 0.110 0.000 2.091 112 R HA -0.149 4.220 4.340 0.049 0.000 0.238 112 R C 2.123 178.508 176.300 0.141 0.000 1.136 112 R CA 1.570 57.743 56.100 0.121 0.000 0.959 112 R CB -0.809 29.541 30.300 0.084 0.000 0.856 112 R HN 0.532 nan 8.270 nan 0.000 0.437 113 G N -0.058 108.822 108.800 0.134 0.000 2.408 113 G HA2 -0.170 3.819 3.960 0.049 0.000 0.217 113 G HA3 -0.170 3.819 3.960 0.049 0.000 0.217 113 G C 1.404 176.446 174.900 0.236 0.000 1.150 113 G CA 0.735 45.946 45.100 0.185 0.000 0.776 113 G HN 0.227 nan 8.290 nan 0.000 0.542 114 V N 1.149 121.217 119.914 0.257 0.000 2.343 114 V HA -0.136 4.013 4.120 0.049 0.000 0.247 114 V C 2.762 178.969 176.094 0.188 0.000 1.051 114 V CA 1.380 63.839 62.300 0.264 0.000 1.036 114 V CB -0.355 31.688 31.823 0.365 0.000 0.654 114 V HN 0.387 nan 8.190 nan 0.000 0.451 115 I N -1.205 119.469 120.570 0.173 0.000 2.179 115 I HA -0.283 3.917 4.170 0.049 0.000 0.242 115 I C 2.437 178.605 176.117 0.084 0.000 1.088 115 I CA 1.994 63.369 61.300 0.126 0.000 1.357 115 I CB -0.440 37.576 38.000 0.026 0.000 1.051 115 I HN 0.312 nan 8.210 nan 0.000 0.409 116 Y N 2.058 122.375 120.300 0.028 0.000 2.128 116 Y HA -0.318 4.261 4.550 0.048 0.000 0.284 116 Y C 2.237 178.070 175.900 -0.112 0.000 1.154 116 Y CA 1.840 59.930 58.100 -0.017 0.000 1.149 116 Y CB -0.353 38.154 38.460 0.080 0.000 0.976 116 Y HN 0.222 nan 8.280 nan 0.000 0.505 117 D N -0.953 119.445 120.400 -0.003 0.000 2.144 117 D HA -0.175 4.495 4.640 0.049 0.000 0.199 117 D C 2.424 178.430 176.300 -0.491 0.000 0.984 117 D CA 1.652 55.542 54.000 -0.183 0.000 0.834 117 D CB -0.548 40.246 40.800 -0.011 0.000 0.955 117 D HN 0.485 nan 8.370 nan 0.000 0.465 118 S N -0.292 115.237 115.700 -0.286 0.000 2.428 118 S HA -0.076 4.424 4.470 0.049 0.000 0.230 118 S C 1.966 176.362 174.600 -0.339 0.000 1.014 118 S CA 0.496 58.537 58.200 -0.264 0.000 0.957 118 S CB -0.267 62.905 63.200 -0.046 0.000 0.784 118 S HN 0.178 nan 8.310 nan 0.000 0.499 119 M N 0.453 119.809 119.600 -0.407 0.000 2.419 119 M HA 0.104 4.613 4.480 0.049 0.000 0.264 119 M C -0.072 176.047 176.300 -0.302 0.000 1.082 119 M CA 0.524 55.598 55.300 -0.376 0.000 1.119 119 M CB -0.507 31.776 32.600 -0.528 0.000 1.398 119 M HN 0.314 nan 8.290 nan 0.000 0.453 120 H N 1.038 119.926 119.070 -0.303 0.000 2.527 120 H HA -0.132 4.454 4.556 0.050 0.000 0.321 120 H C -0.516 174.665 175.328 -0.246 0.000 1.092 120 H CA 0.523 56.428 56.048 -0.238 0.000 1.118 120 H CB -2.268 27.404 29.762 -0.150 0.000 1.536 120 H HN 0.377 nan 8.280 nan 0.000 0.407 121 L N 1.380 122.433 121.223 -0.284 0.000 2.417 121 L HA 0.099 4.469 4.340 0.049 0.000 0.268 121 L C 1.243 178.084 176.870 -0.048 0.000 1.158 121 L CA -0.417 54.314 54.840 -0.182 0.000 0.819 121 L CB 0.591 42.524 42.059 -0.209 0.000 1.112 121 L HN 0.249 nan 8.230 nan 0.000 0.458 122 D N -0.230 120.186 120.400 0.027 0.000 2.398 122 D HA 0.037 4.707 4.640 0.049 0.000 0.247 122 D C 1.041 177.424 176.300 0.137 0.000 1.227 122 D CA -0.227 53.823 54.000 0.085 0.000 0.980 122 D CB 0.564 41.429 40.800 0.108 0.000 1.106 122 D HN 0.532 nan 8.370 nan 0.000 0.493 123 S N -0.973 114.801 115.700 0.124 0.000 2.402 123 S HA -0.182 4.318 4.470 0.049 0.000 0.229 123 S C 1.715 176.388 174.600 0.122 0.000 1.021 123 S CA 1.231 59.509 58.200 0.130 0.000 0.974 123 S CB -1.014 62.244 63.200 0.096 0.000 0.800 123 S HN 0.581 nan 8.310 nan 0.000 0.484 124 T N 1.535 116.151 114.554 0.103 0.000 2.737 124 T HA -0.033 4.347 4.350 0.049 0.000 0.265 124 T C 1.558 176.259 174.700 0.003 0.000 1.038 124 T CA 1.808 63.923 62.100 0.024 0.000 1.144 124 T CB -0.499 68.344 68.868 -0.042 0.000 0.866 124 T HN 0.634 nan 8.240 nan 0.000 0.434 125 H N 0.312 119.432 119.070 0.084 0.000 2.428 125 H HA 0.171 4.757 4.556 0.049 0.000 0.296 125 H C 2.480 177.922 175.328 0.190 0.000 1.062 125 H CA 1.133 57.248 56.048 0.112 0.000 1.350 125 H CB -0.578 29.223 29.762 0.065 0.000 1.403 125 H HN 0.390 nan 8.280 nan 0.000 0.533 126 G N 0.232 109.216 108.800 0.307 0.000 2.422 126 G HA2 -0.248 3.742 3.960 0.049 0.000 0.218 126 G HA3 -0.248 3.742 3.960 0.049 0.000 0.218 126 G C 1.914 177.029 174.900 0.359 0.000 1.146 126 G CA 0.814 46.162 45.100 0.413 0.000 0.769 126 G HN 0.515 nan 8.290 nan 0.000 0.547 127 A N 1.205 124.150 122.820 0.208 0.000 1.877 127 A HA 0.275 4.625 4.320 0.049 0.000 0.216 127 A C 2.820 180.462 177.584 0.095 0.000 1.186 127 A CA 2.270 54.377 52.037 0.118 0.000 0.620 127 A CB -0.809 18.228 19.000 0.063 0.000 0.822 127 A HN 0.757 nan 8.150 nan 0.000 0.443 128 A N -1.368 121.517 122.820 0.108 0.000 1.902 128 A HA -0.174 4.176 4.320 0.049 0.000 0.217 128 A C 2.133 179.785 177.584 0.112 0.000 1.181 128 A CA 1.325 53.404 52.037 0.070 0.000 0.623 128 A CB -0.923 18.116 19.000 0.064 0.000 0.818 128 A HN 0.846 nan 8.150 nan 0.000 0.443 129 W N 1.102 122.440 121.300 0.064 0.000 2.355 129 W HA -0.207 4.480 4.660 0.046 0.000 0.309 129 W C 1.624 178.168 176.519 0.042 0.000 1.206 129 W CA 1.878 59.271 57.345 0.079 0.000 1.284 129 W CB -0.455 29.117 29.460 0.186 0.000 1.145 129 W HN 0.524 nan 8.180 nan 0.000 0.502 130 N N 0.262 119.025 118.700 0.105 0.000 2.309 130 N HA -0.194 4.575 4.740 0.049 0.000 0.182 130 N C 1.796 177.228 175.510 -0.129 0.000 1.018 130 N CA 1.230 54.245 53.050 -0.057 0.000 0.876 130 N CB -0.274 38.196 38.487 -0.028 0.000 0.972 130 N HN 0.120 nan 8.380 nan 0.000 0.434 131 K N 0.770 121.094 120.400 -0.127 0.000 2.062 131 K HA -0.033 4.317 4.320 0.049 0.000 0.205 131 K C 2.042 178.471 176.600 -0.285 0.000 1.051 131 K CA 0.823 57.000 56.287 -0.182 0.000 0.941 131 K CB 0.032 32.434 32.500 -0.163 0.000 0.719 131 K HN 0.117 nan 8.250 nan 0.000 0.440 132 M N 0.065 119.461 119.600 -0.339 0.000 2.132 132 M HA -0.143 4.366 4.480 0.049 0.000 0.263 132 M C 1.787 177.907 176.300 -0.300 0.000 1.065 132 M CA 1.257 56.300 55.300 -0.428 0.000 1.122 132 M CB 0.053 32.357 32.600 -0.494 0.000 1.365 132 M HN 0.226 nan 8.290 nan 0.000 0.411 133 M N 0.023 119.395 119.600 -0.380 0.000 2.229 133 M HA -0.167 4.342 4.480 0.049 0.000 0.264 133 M C 1.374 177.735 176.300 0.103 0.000 1.063 133 M CA 1.443 56.637 55.300 -0.177 0.000 1.114 133 M CB -1.490 30.963 32.600 -0.246 0.000 1.387 133 M HN 0.175 nan 8.290 nan 0.000 0.420 134 D N 0.347 120.745 120.400 -0.002 0.000 2.144 134 D HA -0.112 4.558 4.640 0.049 0.000 0.200 134 D C 1.725 178.059 176.300 0.057 0.000 0.978 134 D CA 0.898 54.933 54.000 0.058 0.000 0.833 134 D CB -0.283 40.496 40.800 -0.035 0.000 0.961 134 D HN 0.285 nan 8.370 nan 0.000 0.470 135 N N 0.102 118.740 118.700 -0.103 0.000 2.142 135 N HA -0.120 4.650 4.740 0.049 0.000 0.186 135 N C 1.645 177.270 175.510 0.193 0.000 1.023 135 N CA 0.272 53.222 53.050 -0.167 0.000 0.852 135 N CB -0.568 37.463 38.487 -0.759 0.000 0.998 135 N HN 0.192 nan 8.380 nan 0.000 0.424 136 F N 0.788 120.775 119.950 0.060 0.000 2.065 136 F HA -0.195 4.358 4.527 0.042 0.000 0.298 136 F C 1.821 177.364 175.800 -0.428 0.000 1.112 136 F CA 1.523 59.402 58.000 -0.203 0.000 1.212 136 F CB -0.371 38.379 39.000 -0.417 0.000 0.975 136 F HN -0.097 nan 8.300 nan 0.000 0.476 137 F N -1.313 118.661 119.950 0.040 0.000 2.325 137 F HA -0.110 4.446 4.527 0.048 0.000 0.299 137 F C 2.147 177.782 175.800 -0.276 0.000 1.090 137 F CA 1.171 58.996 58.000 -0.293 0.000 1.392 137 F CB -1.174 37.648 39.000 -0.297 0.000 1.053 137 F HN 0.098 nan 8.300 nan 0.000 0.521 138 Y N 0.371 120.687 120.300 0.027 0.000 2.145 138 Y HA -0.212 4.369 4.550 0.051 0.000 0.286 138 Y C 2.275 178.221 175.900 0.078 0.000 1.145 138 Y CA 1.523 59.691 58.100 0.114 0.000 1.148 138 Y CB -0.724 37.831 38.460 0.160 0.000 0.981 138 Y HN -0.134 nan 8.280 nan 0.000 0.507 139 V N -0.064 119.768 119.914 -0.137 0.000 2.307 139 V HA -0.269 3.881 4.120 0.049 0.000 0.245 139 V C 2.197 178.066 176.094 -0.375 0.000 1.045 139 V CA 1.992 64.009 62.300 -0.471 0.000 1.024 139 V CB -1.093 30.302 31.823 -0.714 0.000 0.651 139 V HN 0.469 nan 8.190 nan 0.000 0.449 140 F N 0.376 119.905 119.950 -0.701 0.000 2.069 140 F HA -0.199 4.352 4.527 0.040 0.000 0.298 140 F C 2.330 177.926 175.800 -0.340 0.000 1.113 140 F CA 1.604 59.178 58.000 -0.709 0.000 1.214 140 F CB -0.634 37.703 39.000 -1.105 0.000 0.978 140 F HN 0.182 nan 8.300 nan 0.000 0.474 141 Y N 0.749 120.850 120.300 -0.330 0.000 2.242 141 Y HA -0.118 4.460 4.550 0.046 0.000 0.291 141 Y C 2.518 178.270 175.900 -0.247 0.000 1.137 141 Y CA 1.030 58.923 58.100 -0.345 0.000 1.181 141 Y CB -1.183 37.157 38.460 -0.200 0.000 0.989 141 Y HN 0.114 nan 8.280 nan 0.000 0.527 142 E N -0.867 119.276 120.200 -0.096 0.000 2.110 142 E HA -0.179 4.200 4.350 0.049 0.000 0.193 142 E C 2.371 178.942 176.600 -0.049 0.000 0.988 142 E CA 1.234 57.573 56.400 -0.102 0.000 0.804 142 E CB -0.614 29.000 29.700 -0.143 0.000 0.745 142 E HN 0.409 nan 8.360 nan 0.000 0.458 143 c N 0.578 119.149 118.600 -0.049 0.000 2.440 143 c HA -0.028 4.572 4.570 0.049 0.000 0.278 143 c C 2.809 176.830 174.090 -0.115 0.000 1.295 143 c CA 0.205 56.499 56.329 -0.057 0.000 1.738 143 c CB -1.051 41.420 42.510 -0.065 0.000 1.987 143 c HN 0.368 nan 8.230 nan 0.000 0.492 144 L N 0.582 121.679 121.223 -0.210 0.000 2.131 144 L HA -0.125 4.245 4.340 0.049 0.000 0.210 144 L C 1.644 178.466 176.870 -0.080 0.000 1.092 144 L CA 1.311 56.043 54.840 -0.181 0.000 0.759 144 L CB -0.647 41.253 42.059 -0.264 0.000 0.903 144 L HN 0.316 nan 8.230 nan 0.000 0.435 145 D N 0.071 120.433 120.400 -0.062 0.000 2.349 145 D HA 0.069 4.739 4.640 0.049 0.000 0.224 145 D C 1.487 177.762 176.300 -0.042 0.000 1.029 145 D CA 0.910 54.886 54.000 -0.040 0.000 0.879 145 D CB 0.324 41.107 40.800 -0.028 0.000 0.906 145 D HN 0.362 nan 8.370 nan 0.000 0.528 146 G N 1.288 110.060 108.800 -0.047 0.000 2.137 146 G HA2 -0.326 3.663 3.960 0.049 0.000 0.237 146 G HA3 -0.326 3.663 3.960 0.049 0.000 0.237 146 G C 0.540 175.408 174.900 -0.054 0.000 1.002 146 G CA -0.376 44.698 45.100 -0.043 0.000 0.702 146 G HN 0.366 nan 8.290 nan 0.000 0.515 147 R N -0.901 119.559 120.500 -0.066 0.000 2.989 147 R HA 0.399 4.769 4.340 0.049 0.000 0.340 147 R C 1.288 177.507 176.300 -0.136 0.000 1.205 147 R CA 0.028 56.064 56.100 -0.107 0.000 1.235 147 R CB -0.146 30.082 30.300 -0.120 0.000 1.394 147 R HN 0.278 nan 8.270 nan 0.000 0.598 148 c N 0.233 118.795 118.600 -0.062 0.000 2.512 148 c HA -0.038 4.562 4.570 0.049 0.000 0.276 148 c C 2.660 176.730 174.090 -0.034 0.000 1.368 148 c CA 1.164 57.514 56.329 0.036 0.000 1.755 148 c CB -0.306 42.235 42.510 0.051 0.000 2.008 148 c HN 0.701 nan 8.230 nan 0.000 0.511 149 S N 1.329 116.971 115.700 -0.097 0.000 2.469 149 S HA -0.267 4.232 4.470 0.049 0.000 0.238 149 S C 1.724 176.216 174.600 -0.181 0.000 0.998 149 S CA 1.523 59.663 58.200 -0.100 0.000 0.957 149 S CB -0.789 62.361 63.200 -0.082 0.000 0.764 149 S HN 0.917 nan 8.310 nan 0.000 0.514 150 Q N 0.021 119.601 119.800 -0.366 0.000 2.291 150 Q HA -0.044 4.325 4.340 0.049 0.000 0.206 150 Q C 1.003 176.714 176.000 -0.482 0.000 0.976 150 Q CA 1.138 56.655 55.803 -0.476 0.000 0.875 150 Q CB -0.693 27.644 28.738 -0.667 0.000 0.927 150 Q HN 0.653 nan 8.270 nan 0.000 0.450 151 F N 1.014 120.920 119.950 -0.073 0.000 2.749 151 F HA 0.297 4.853 4.527 0.049 0.000 0.300 151 F C 0.983 176.729 175.800 -0.090 0.000 1.103 151 F CA -0.492 57.448 58.000 -0.099 0.000 1.342 151 F CB 0.168 39.096 39.000 -0.120 0.000 1.098 151 F HN -0.112 nan 8.300 nan 0.000 0.586 152 S N 0.000 115.724 115.700 0.040 0.000 2.498 152 S HA 0.000 4.500 4.470 0.049 0.000 0.327 152 S CA 0.000 58.208 58.200 0.013 0.000 1.107 152 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517