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 2op3_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.909 176.870 0.066 0.000 1.165 1 L CA 0.000 54.876 54.840 0.059 0.000 0.813 1 L CB 0.000 42.105 42.059 0.077 0.000 0.961 2 P HA 0.151 nan 4.420 nan 0.000 0.269 2 P C -0.294 177.072 177.300 0.109 0.000 1.209 2 P CA -0.204 62.918 63.100 0.036 0.000 0.776 2 P CB 0.716 32.389 31.700 -0.045 0.000 0.876 3 D N -0.465 119.960 120.400 0.042 0.000 2.219 3 D HA -0.057 4.576 4.640 -0.011 0.000 0.205 3 D C 0.672 177.013 176.300 0.068 0.000 0.970 3 D CA 1.251 55.288 54.000 0.062 0.000 0.851 3 D CB 0.087 40.882 40.800 -0.008 0.000 0.943 3 D HN 0.516 nan 8.370 nan 0.000 0.488 4 S N -1.046 114.575 115.700 -0.132 0.000 2.564 4 S HA 0.660 5.123 4.470 -0.011 0.000 0.274 4 S C -0.868 173.355 174.600 -0.628 0.000 1.124 4 S CA -0.864 57.086 58.200 -0.417 0.000 0.869 4 S CB 2.717 65.769 63.200 -0.246 0.000 1.105 4 S HN -0.177 nan 8.310 nan 0.000 0.472 5 V N 1.575 120.940 119.914 -0.916 0.000 2.841 5 V HA 0.691 4.804 4.120 -0.011 0.000 0.310 5 V C -1.580 174.232 176.094 -0.471 0.000 1.090 5 V CA -0.498 61.364 62.300 -0.731 0.000 0.930 5 V CB 2.105 33.423 31.823 -0.841 0.000 1.014 5 V HN 1.052 nan 8.190 nan 0.000 0.425 6 D N 2.134 122.293 120.400 -0.402 0.000 2.386 6 D HA 0.262 4.895 4.640 -0.011 0.000 0.247 6 D C 0.015 176.192 176.300 -0.204 0.000 1.336 6 D CA -0.433 53.449 54.000 -0.198 0.000 0.976 6 D CB 1.058 41.783 40.800 -0.125 0.000 1.257 6 D HN 0.487 nan 8.370 nan 0.000 0.570 7 W N 2.561 123.853 121.300 -0.013 0.000 2.525 7 W HA 0.022 4.677 4.660 -0.009 0.000 0.259 7 W C 2.163 178.687 176.519 0.008 0.000 1.253 7 W CA 0.091 57.438 57.345 0.004 0.000 1.262 7 W CB 0.182 29.661 29.460 0.032 0.000 1.122 7 W HN 0.310 nan 8.180 nan 0.000 0.607 8 R N 0.425 121.026 120.500 0.168 0.000 2.105 8 R HA -0.176 4.157 4.340 -0.011 0.000 0.239 8 R C 1.699 178.027 176.300 0.045 0.000 1.135 8 R CA 1.686 57.841 56.100 0.091 0.000 0.967 8 R CB -0.508 29.790 30.300 -0.003 0.000 0.861 8 R HN 0.342 nan 8.270 nan 0.000 0.442 9 E N 0.437 120.630 120.200 -0.011 0.000 2.204 9 E HA -0.136 4.208 4.350 -0.011 0.000 0.195 9 E C 1.248 177.838 176.600 -0.016 0.000 0.990 9 E CA 0.778 57.154 56.400 -0.039 0.000 0.821 9 E CB 0.160 29.802 29.700 -0.097 0.000 0.750 9 E HN 0.157 nan 8.360 nan 0.000 0.477 10 K N -0.387 120.026 120.400 0.022 0.000 2.417 10 K HA 0.088 4.401 4.320 -0.011 0.000 0.196 10 K C 0.852 177.532 176.600 0.133 0.000 1.023 10 K CA 0.585 56.917 56.287 0.076 0.000 1.122 10 K CB 1.021 33.596 32.500 0.124 0.000 0.850 10 K HN 0.231 nan 8.250 nan 0.000 0.521 11 G N 1.142 110.013 108.800 0.117 0.000 2.176 11 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.252 11 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.252 11 G C 0.672 175.649 174.900 0.129 0.000 1.024 11 G CA 0.355 45.518 45.100 0.105 0.000 0.755 11 G HN 0.384 nan 8.290 nan 0.000 0.507 12 C N -0.131 119.281 119.300 0.186 0.000 2.974 12 C HA 0.534 4.988 4.460 -0.011 0.000 0.282 12 C C 1.024 176.087 174.990 0.122 0.000 1.292 12 C CA -0.025 59.087 59.018 0.156 0.000 1.710 12 C CB -0.488 27.378 27.740 0.209 0.000 2.036 12 C HN 0.423 nan 8.230 nan 0.000 0.629 13 V N 1.728 121.729 119.914 0.145 0.000 2.487 13 V HA 0.418 4.531 4.120 -0.011 0.000 0.298 13 V C 0.538 176.710 176.094 0.130 0.000 1.028 13 V CA -0.289 62.100 62.300 0.149 0.000 0.860 13 V CB 1.721 33.674 31.823 0.218 0.000 0.991 13 V HN 0.448 nan 8.190 nan 0.000 0.427 14 T N 1.155 115.774 114.554 0.107 0.000 2.754 14 T HA 0.331 4.674 4.350 -0.011 0.000 0.286 14 T C 0.240 175.003 174.700 0.104 0.000 0.997 14 T CA -0.602 61.553 62.100 0.092 0.000 0.982 14 T CB 0.726 69.638 68.868 0.072 0.000 1.027 14 T HN 0.829 nan 8.240 nan 0.000 0.529 15 E N 0.653 120.903 120.200 0.084 0.000 2.437 15 E HA 0.047 4.390 4.350 -0.011 0.000 0.263 15 E C -0.395 176.239 176.600 0.057 0.000 1.030 15 E CA -0.495 55.954 56.400 0.082 0.000 0.934 15 E CB 0.221 29.956 29.700 0.060 0.000 0.943 15 E HN 0.433 nan 8.360 nan 0.000 0.444 16 V N 3.436 123.383 119.914 0.056 0.000 2.599 16 V HA -0.032 4.082 4.120 -0.011 0.000 0.300 16 V C 0.794 176.871 176.094 -0.029 0.000 1.034 16 V CA 0.280 62.566 62.300 -0.023 0.000 1.115 16 V CB 0.362 32.179 31.823 -0.010 0.000 0.934 16 V HN 0.558 nan 8.190 nan 0.000 0.485 17 K N 3.584 123.886 120.400 -0.163 0.000 2.139 17 K HA 0.442 4.755 4.320 -0.011 0.000 0.243 17 K C -0.876 175.556 176.600 -0.280 0.000 0.983 17 K CA -0.721 55.407 56.287 -0.265 0.000 0.890 17 K CB 1.526 33.684 32.500 -0.570 0.000 1.090 17 K HN 0.607 nan 8.250 nan 0.000 0.445 18 Y N 1.932 122.030 120.300 -0.336 0.000 2.338 18 Y HA 0.076 4.619 4.550 -0.011 0.000 0.328 18 Y C 1.213 177.024 175.900 -0.148 0.000 0.965 18 Y CA -0.323 57.679 58.100 -0.162 0.000 1.208 18 Y CB 1.127 39.589 38.460 0.003 0.000 1.132 18 Y HN 0.610 nan 8.280 nan 0.000 0.469 19 Q N 4.435 123.923 119.800 -0.520 0.000 2.378 19 Q HA 0.275 4.609 4.340 -0.011 0.000 0.205 19 Q C 1.151 177.128 176.000 -0.038 0.000 0.954 19 Q CA 0.672 56.389 55.803 -0.143 0.000 0.901 19 Q CB 0.211 28.960 28.738 0.019 0.000 0.981 19 Q HN 0.933 nan 8.270 nan 0.000 0.483 20 G N 1.326 109.725 108.800 -0.669 0.000 2.564 20 G HA2 -0.319 3.634 3.960 -0.011 0.000 0.273 20 G HA3 -0.319 3.634 3.960 -0.011 0.000 0.273 20 G C -0.029 174.759 174.900 -0.188 0.000 1.242 20 G CA 0.111 44.974 45.100 -0.395 0.000 0.951 20 G HN 0.356 nan 8.290 nan 0.000 0.564 21 S N -0.118 115.548 115.700 -0.058 0.000 2.699 21 S HA 0.415 4.879 4.470 -0.011 0.000 0.251 21 S C 0.075 174.673 174.600 -0.002 0.000 1.179 21 S CA 0.504 58.674 58.200 -0.049 0.000 1.200 21 S CB -0.432 62.746 63.200 -0.037 0.000 0.848 21 S HN 1.153 nan 8.310 nan 0.000 0.472 22 c N 0.973 119.600 118.600 0.044 0.000 2.396 22 c HA 0.726 5.289 4.570 -0.011 0.000 0.321 22 c C 1.071 175.248 174.090 0.145 0.000 1.233 22 c CA -0.695 55.692 56.329 0.096 0.000 1.440 22 c CB 0.151 42.737 42.510 0.127 0.000 2.110 22 c HN 0.550 nan 8.230 nan 0.000 0.473 23 G N 4.155 113.041 108.800 0.143 0.000 3.197 23 G HA2 0.439 4.392 3.960 -0.011 0.000 0.257 23 G HA3 0.439 4.392 3.960 -0.011 0.000 0.257 23 G C 0.719 175.784 174.900 0.274 0.000 0.835 23 G CA 0.482 45.698 45.100 0.193 0.000 2.001 23 G HN 1.403 nan 8.290 nan 0.000 0.625 24 A N 0.108 123.039 122.820 0.184 0.000 2.545 24 A HA 0.231 4.544 4.320 -0.011 0.000 0.277 24 A C 2.174 179.621 177.584 -0.229 0.000 1.301 24 A CA 0.527 52.486 52.037 -0.129 0.000 0.935 24 A CB -0.780 18.167 19.000 -0.088 0.000 1.093 24 A HN 0.888 nan 8.150 nan 0.000 0.519 25 C N -1.096 118.250 119.300 0.076 0.000 2.401 25 C HA -0.179 4.274 4.460 -0.011 0.000 0.276 25 C C 2.514 177.434 174.990 -0.117 0.000 1.233 25 C CA 0.878 59.916 59.018 0.035 0.000 1.753 25 C CB -1.955 25.789 27.740 0.007 0.000 2.029 25 C HN 0.869 nan 8.230 nan 0.000 0.478 26 W N 2.639 123.859 121.300 -0.133 0.000 2.342 26 W HA -0.003 4.650 4.660 -0.012 0.000 0.297 26 W C 2.194 178.577 176.519 -0.227 0.000 1.213 26 W CA 1.462 58.689 57.345 -0.197 0.000 1.251 26 W CB -1.515 27.815 29.460 -0.218 0.000 1.136 26 W HN 0.482 nan 8.180 nan 0.000 0.526 27 A N 0.785 122.861 122.820 -1.240 0.000 1.897 27 A HA -0.038 4.275 4.320 -0.011 0.000 0.215 27 A C 1.868 178.990 177.584 -0.769 0.000 1.181 27 A CA 1.303 52.595 52.037 -1.242 0.000 0.620 27 A CB -1.328 16.666 19.000 -1.677 0.000 0.821 27 A HN 0.169 nan 8.150 nan 0.000 0.443 28 F N 0.273 119.930 119.950 -0.488 0.000 2.134 28 F HA -0.129 4.391 4.527 -0.011 0.000 0.299 28 F C 2.968 178.626 175.800 -0.236 0.000 1.097 28 F CA 1.429 59.226 58.000 -0.339 0.000 1.264 28 F CB -0.688 38.112 39.000 -0.334 0.000 1.001 28 F HN 0.263 nan 8.300 nan 0.000 0.479 29 S N -0.068 115.588 115.700 -0.072 0.000 2.359 29 S HA -0.213 4.250 4.470 -0.011 0.000 0.224 29 S C 2.336 176.926 174.600 -0.016 0.000 1.035 29 S CA 1.317 59.484 58.200 -0.056 0.000 1.018 29 S CB -0.626 62.523 63.200 -0.084 0.000 0.876 29 S HN 0.299 nan 8.310 nan 0.000 0.448 30 A N 1.338 124.096 122.820 -0.104 0.000 1.877 30 A HA -0.034 4.279 4.320 -0.011 0.000 0.216 30 A C 2.492 180.149 177.584 0.121 0.000 1.186 30 A CA 2.117 54.120 52.037 -0.056 0.000 0.620 30 A CB -1.343 17.429 19.000 -0.380 0.000 0.822 30 A HN 1.015 nan 8.150 nan 0.000 0.443 31 V N -1.609 118.287 119.914 -0.030 0.000 2.407 31 V HA -0.039 4.075 4.120 -0.011 0.000 0.248 31 V C 2.350 178.471 176.094 0.045 0.000 1.055 31 V CA 2.012 64.313 62.300 0.002 0.000 1.049 31 V CB -1.841 29.933 31.823 -0.082 0.000 0.662 31 V HN 0.423 nan 8.190 nan 0.000 0.455 32 G N 0.251 109.078 108.800 0.045 0.000 2.446 32 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.217 32 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.217 32 G C 1.752 176.682 174.900 0.050 0.000 1.168 32 G CA 1.482 46.612 45.100 0.051 0.000 0.771 32 G HN 0.913 nan 8.290 nan 0.000 0.551 33 A N 0.188 123.063 122.820 0.091 0.000 1.902 33 A HA 0.075 4.388 4.320 -0.011 0.000 0.217 33 A C 2.354 179.945 177.584 0.012 0.000 1.181 33 A CA 1.677 53.756 52.037 0.071 0.000 0.623 33 A CB -0.417 18.699 19.000 0.194 0.000 0.818 33 A HN 0.412 nan 8.150 nan 0.000 0.443 34 L N 0.006 121.265 121.223 0.060 0.000 2.156 34 L HA -0.061 4.272 4.340 -0.011 0.000 0.208 34 L C 2.111 178.980 176.870 -0.001 0.000 1.095 34 L CA 2.054 56.901 54.840 0.012 0.000 0.770 34 L CB -0.630 41.467 42.059 0.064 0.000 0.914 34 L HN 0.508 nan 8.230 nan 0.000 0.439 35 E N -0.500 119.709 120.200 0.015 0.000 2.085 35 E HA -0.253 4.090 4.350 -0.011 0.000 0.194 35 E C 2.188 178.781 176.600 -0.013 0.000 0.994 35 E CA 1.286 57.694 56.400 0.013 0.000 0.801 35 E CB -0.292 29.426 29.700 0.030 0.000 0.743 35 E HN 0.643 nan 8.360 nan 0.000 0.453 36 A N 1.047 123.836 122.820 -0.053 0.000 1.873 36 A HA -0.213 4.101 4.320 -0.011 0.000 0.215 36 A C 2.109 179.612 177.584 -0.135 0.000 1.186 36 A CA 1.148 53.111 52.037 -0.123 0.000 0.616 36 A CB -0.281 18.561 19.000 -0.264 0.000 0.823 36 A HN 0.098 nan 8.150 nan 0.000 0.442 37 Q N -0.821 118.906 119.800 -0.122 0.000 2.124 37 Q HA -0.145 4.188 4.340 -0.011 0.000 0.202 37 Q C 2.087 178.059 176.000 -0.046 0.000 0.977 37 Q CA 1.370 57.116 55.803 -0.096 0.000 0.850 37 Q CB -0.689 28.001 28.738 -0.079 0.000 0.901 37 Q HN 0.598 nan 8.270 nan 0.000 0.429 38 L N 1.322 122.530 121.223 -0.026 0.000 2.046 38 L HA -0.184 4.149 4.340 -0.011 0.000 0.208 38 L C 2.260 179.134 176.870 0.006 0.000 1.077 38 L CA 1.890 56.729 54.840 -0.001 0.000 0.747 38 L CB -0.473 41.594 42.059 0.013 0.000 0.896 38 L HN 0.003 nan 8.230 nan 0.000 0.432 39 K N -0.199 120.204 120.400 0.005 0.000 2.057 39 K HA -0.128 4.185 4.320 -0.011 0.000 0.207 39 K C 1.975 178.590 176.600 0.025 0.000 1.049 39 K CA 1.873 58.173 56.287 0.023 0.000 0.931 39 K CB -0.638 31.883 32.500 0.035 0.000 0.714 39 K HN 0.437 nan 8.250 nan 0.000 0.440 40 L N 0.484 121.710 121.223 0.005 0.000 2.083 40 L HA -0.150 4.183 4.340 -0.011 0.000 0.209 40 L C 2.679 179.560 176.870 0.019 0.000 1.083 40 L CA 1.643 56.493 54.840 0.017 0.000 0.752 40 L CB -0.393 41.653 42.059 -0.021 0.000 0.899 40 L HN 0.263 nan 8.230 nan 0.000 0.433 41 K N -0.419 119.986 120.400 0.008 0.000 2.098 41 K HA -0.101 4.212 4.320 -0.011 0.000 0.203 41 K C 1.908 178.519 176.600 0.018 0.000 1.051 41 K CA 1.676 57.970 56.287 0.012 0.000 0.957 41 K CB 0.188 32.691 32.500 0.006 0.000 0.738 41 K HN 0.367 nan 8.250 nan 0.000 0.447 42 T N -4.559 110.007 114.554 0.021 0.000 2.985 42 T HA 0.248 4.592 4.350 -0.011 0.000 0.254 42 T C 1.220 175.937 174.700 0.027 0.000 1.021 42 T CA 0.542 62.657 62.100 0.024 0.000 0.957 42 T CB 0.819 69.701 68.868 0.025 0.000 1.047 42 T HN 0.334 nan 8.240 nan 0.000 0.511 43 G N 1.633 110.452 108.800 0.031 0.000 2.179 43 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.260 43 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.260 43 G C -0.115 174.806 174.900 0.036 0.000 0.977 43 G CA 0.192 45.313 45.100 0.035 0.000 0.641 43 G HN 0.680 nan 8.290 nan 0.000 0.533 44 K N -0.152 120.269 120.400 0.034 0.000 2.206 44 K HA 0.630 4.944 4.320 -0.011 0.000 0.264 44 K C -0.696 175.927 176.600 0.038 0.000 0.967 44 K CA -1.002 55.306 56.287 0.036 0.000 0.844 44 K CB 2.282 34.802 32.500 0.035 0.000 1.099 44 K HN 0.084 nan 8.250 nan 0.000 0.441 45 L N 4.261 125.509 121.223 0.042 0.000 2.260 45 L HA 0.302 4.635 4.340 -0.011 0.000 0.289 45 L C -1.221 175.676 176.870 0.045 0.000 1.057 45 L CA -0.251 54.617 54.840 0.046 0.000 0.811 45 L CB 1.079 43.170 42.059 0.053 0.000 1.184 45 L HN 0.332 nan 8.230 nan 0.000 0.429 46 V N 3.936 123.877 119.914 0.044 0.000 2.623 46 V HA 0.420 4.534 4.120 -0.011 0.000 0.304 46 V C 0.053 176.176 176.094 0.048 0.000 1.054 46 V CA -0.715 61.612 62.300 0.046 0.000 0.882 46 V CB 1.961 33.812 31.823 0.047 0.000 1.002 46 V HN 0.775 nan 8.190 nan 0.000 0.424 47 S N 5.430 121.161 115.700 0.051 0.000 2.531 47 S HA 0.532 4.995 4.470 -0.011 0.000 0.279 47 S C -0.113 174.515 174.600 0.047 0.000 1.305 47 S CA -0.252 57.980 58.200 0.052 0.000 1.058 47 S CB 0.245 63.481 63.200 0.060 0.000 0.899 47 S HN 0.462 nan 8.310 nan 0.000 0.493 48 L N 1.834 123.078 121.223 0.035 0.000 2.358 48 L HA 0.467 4.800 4.340 -0.011 0.000 0.268 48 L C 0.757 177.614 176.870 -0.021 0.000 1.032 48 L CA -0.678 54.176 54.840 0.023 0.000 0.805 48 L CB 1.144 43.218 42.059 0.025 0.000 1.253 48 L HN 0.503 nan 8.230 nan 0.000 0.452 49 S N 0.439 116.116 115.700 -0.038 0.000 2.494 49 S HA 0.280 4.743 4.470 -0.011 0.000 0.312 49 S C 0.980 175.416 174.600 -0.274 0.000 1.121 49 S CA -0.177 57.950 58.200 -0.121 0.000 1.068 49 S CB 0.726 63.843 63.200 -0.139 0.000 1.141 49 S HN 0.674 nan 8.310 nan 0.000 0.527 50 A N 4.464 127.056 122.820 -0.381 0.000 1.940 50 A HA -0.142 4.172 4.320 -0.011 0.000 0.219 50 A C 2.074 179.341 177.584 -0.528 0.000 1.176 50 A CA 1.819 53.454 52.037 -0.671 0.000 0.631 50 A CB -0.750 17.407 19.000 -1.405 0.000 0.814 50 A HN 0.759 nan 8.150 nan 0.000 0.446 51 Q N 0.372 119.980 119.800 -0.320 0.000 2.124 51 Q HA -0.194 4.139 4.340 -0.011 0.000 0.202 51 Q C 1.988 177.611 176.000 -0.628 0.000 0.977 51 Q CA 1.941 57.556 55.803 -0.312 0.000 0.850 51 Q CB -0.411 28.235 28.738 -0.153 0.000 0.901 51 Q HN 0.693 nan 8.270 nan 0.000 0.429 52 N N -0.280 117.854 118.700 -0.944 0.000 2.104 52 N HA -0.155 4.578 4.740 -0.011 0.000 0.190 52 N C 1.542 176.803 175.510 -0.415 0.000 1.024 52 N CA 1.476 54.038 53.050 -0.813 0.000 0.853 52 N CB -0.219 37.998 38.487 -0.451 0.000 1.008 52 N HN 0.379 nan 8.380 nan 0.000 0.424 53 L N -0.252 120.722 121.223 -0.414 0.000 2.027 53 L HA -0.090 4.243 4.340 -0.011 0.000 0.206 53 L C 2.425 179.126 176.870 -0.281 0.000 1.074 53 L CA 0.630 55.224 54.840 -0.410 0.000 0.745 53 L CB -0.518 41.255 42.059 -0.476 0.000 0.898 53 L HN -0.027 nan 8.230 nan 0.000 0.433 54 V N 0.122 119.839 119.914 -0.329 0.000 2.324 54 V HA -0.318 3.796 4.120 -0.011 0.000 0.250 54 V C 1.961 178.050 176.094 -0.008 0.000 1.060 54 V CA 2.077 64.326 62.300 -0.084 0.000 1.042 54 V CB -0.491 31.259 31.823 -0.121 0.000 0.650 54 V HN 0.465 nan 8.190 nan 0.000 0.450 55 D N -1.579 118.778 120.400 -0.073 0.000 2.249 55 D HA -0.024 4.609 4.640 -0.011 0.000 0.205 55 D C 1.822 178.118 176.300 -0.006 0.000 0.962 55 D CA 1.194 55.201 54.000 0.012 0.000 0.860 55 D CB 0.041 40.914 40.800 0.123 0.000 0.955 55 D HN 0.505 nan 8.370 nan 0.000 0.505 56 c N -0.774 117.742 118.600 -0.141 0.000 2.937 56 c HA 0.214 4.777 4.570 -0.011 0.000 0.426 56 c C 1.370 175.158 174.090 -0.503 0.000 1.321 56 c CA -0.496 55.694 56.329 -0.230 0.000 2.082 56 c CB 0.023 42.405 42.510 -0.213 0.000 2.834 56 c HN 0.112 nan 8.230 nan 0.000 0.593 57 S N 2.072 117.363 115.700 -0.682 0.000 3.363 57 S HA 0.346 4.810 4.470 -0.011 0.000 0.267 57 S C 0.674 175.249 174.600 -0.043 0.000 1.288 57 S CA 0.114 57.988 58.200 -0.544 0.000 0.948 57 S CB -0.479 62.367 63.200 -0.589 0.000 1.397 57 S HN 0.711 nan 8.310 nan 0.000 0.493 58 T N 1.905 116.517 114.554 0.097 0.000 2.292 58 T HA 0.406 4.749 4.350 -0.011 0.000 0.205 58 T C 1.106 175.846 174.700 0.066 0.000 0.863 58 T CA -0.314 61.821 62.100 0.060 0.000 1.243 58 T CB -0.450 68.443 68.868 0.041 0.000 3.036 58 T HN 0.291 nan 8.240 nan 0.000 0.446 59 E N 0.940 121.155 120.200 0.025 0.000 2.118 59 E HA -0.086 4.258 4.350 -0.011 0.000 0.195 59 E C 2.073 178.643 176.600 -0.051 0.000 0.992 59 E CA 1.200 57.591 56.400 -0.015 0.000 0.804 59 E CB -0.268 29.420 29.700 -0.019 0.000 0.741 59 E HN 0.664 nan 8.360 nan 0.000 0.458 60 K N -0.161 120.188 120.400 -0.084 0.000 2.209 60 K HA -0.157 4.157 4.320 -0.011 0.000 0.204 60 K C 0.721 177.022 176.600 -0.498 0.000 1.048 60 K CA 1.154 57.269 56.287 -0.288 0.000 0.940 60 K CB -0.017 32.267 32.500 -0.360 0.000 0.729 60 K HN 0.247 nan 8.250 nan 0.000 0.451 61 Y N -0.578 119.708 120.300 -0.023 0.000 2.485 61 Y HA 0.251 4.794 4.550 -0.011 0.000 0.260 61 Y C 1.239 177.111 175.900 -0.046 0.000 1.173 61 Y CA 0.172 58.250 58.100 -0.036 0.000 1.252 61 Y CB 1.094 39.540 38.460 -0.024 0.000 1.123 61 Y HN 0.282 nan 8.280 nan 0.000 0.524 62 G N 0.483 109.299 108.800 0.027 0.000 2.155 62 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.257 62 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.257 62 G C -0.061 174.845 174.900 0.011 0.000 0.983 62 G CA 0.063 45.200 45.100 0.062 0.000 0.676 62 G HN 0.304 nan 8.290 nan 0.000 0.528 63 N N -0.101 118.536 118.700 -0.105 0.000 2.489 63 N HA 0.605 5.338 4.740 -0.011 0.000 0.284 63 N C 0.664 176.020 175.510 -0.257 0.000 1.158 63 N CA -0.311 52.510 53.050 -0.381 0.000 0.965 63 N CB 1.090 39.203 38.487 -0.623 0.000 1.195 63 N HN 0.284 nan 8.380 nan 0.000 0.506 64 K N 0.252 120.466 120.400 -0.310 0.000 2.706 64 K HA 0.259 4.572 4.320 -0.011 0.000 0.203 64 K C 0.716 177.310 176.600 -0.010 0.000 1.102 64 K CA -0.274 55.933 56.287 -0.133 0.000 1.058 64 K CB 0.645 33.058 32.500 -0.144 0.000 0.779 64 K HN 0.801 nan 8.250 nan 0.000 0.483 65 G N 1.300 110.176 108.800 0.127 0.000 2.596 65 G HA2 -0.401 3.552 3.960 -0.011 0.000 0.304 65 G HA3 -0.401 3.552 3.960 -0.011 0.000 0.304 65 G C 1.026 176.121 174.900 0.325 0.000 1.189 65 G CA 0.474 45.749 45.100 0.292 0.000 0.986 65 G HN 0.348 nan 8.290 nan 0.000 0.548 66 c N 1.776 120.477 118.600 0.169 0.000 2.511 66 c HA 0.191 4.754 4.570 -0.011 0.000 0.277 66 c C 1.834 175.997 174.090 0.121 0.000 1.451 66 c CA 0.900 57.316 56.329 0.146 0.000 1.735 66 c CB -1.339 41.215 42.510 0.074 0.000 1.704 66 c HN 0.535 nan 8.230 nan 0.000 0.571 67 N N 0.624 119.373 118.700 0.082 0.000 2.273 67 N HA 0.300 5.033 4.740 -0.011 0.000 0.231 67 N C 0.557 176.038 175.510 -0.048 0.000 1.134 67 N CA 0.702 53.762 53.050 0.016 0.000 0.856 67 N CB 0.740 39.215 38.487 -0.019 0.000 1.068 67 N HN 0.605 nan 8.380 nan 0.000 0.510 68 G N -0.938 107.858 108.800 -0.005 0.000 2.555 68 G HA2 0.271 4.224 3.960 -0.011 0.000 0.686 68 G HA3 0.271 4.224 3.960 -0.011 0.000 0.686 68 G C -0.487 173.868 174.900 -0.908 0.000 1.275 68 G CA -0.612 44.342 45.100 -0.243 0.000 0.871 68 G HN 0.468 nan 8.290 nan 0.000 0.603 69 G N -1.528 106.407 108.800 -1.441 0.000 2.428 69 G HA2 0.722 4.676 3.960 -0.011 0.000 0.304 69 G HA3 0.722 4.676 3.960 -0.011 0.000 0.304 69 G C -1.672 172.476 174.900 -1.253 0.000 1.303 69 G CA -0.483 43.483 45.100 -1.890 0.000 0.825 69 G HN 1.144 nan 8.290 nan 0.000 0.484 70 F N 0.125 119.661 119.950 -0.691 0.000 2.495 70 F HA 0.546 5.066 4.527 -0.012 0.000 0.327 70 F C 1.382 177.052 175.800 -0.218 0.000 1.103 70 F CA -0.856 56.944 58.000 -0.334 0.000 0.949 70 F CB 2.351 41.170 39.000 -0.301 0.000 1.142 70 F HN 0.294 nan 8.300 nan 0.000 0.457 71 M N 0.491 120.070 119.600 -0.034 0.000 2.132 71 M HA -0.119 4.354 4.480 -0.011 0.000 0.263 71 M C 2.263 178.109 176.300 -0.757 0.000 1.065 71 M CA 2.000 57.081 55.300 -0.365 0.000 1.122 71 M CB -0.873 31.529 32.600 -0.330 0.000 1.365 71 M HN 0.774 nan 8.290 nan 0.000 0.411 72 T N -2.730 111.571 114.554 -0.422 0.000 2.777 72 T HA -0.135 4.208 4.350 -0.011 0.000 0.266 72 T C 1.890 176.246 174.700 -0.574 0.000 1.040 72 T CA 1.830 63.586 62.100 -0.573 0.000 1.141 72 T CB -1.290 67.380 68.868 -0.330 0.000 0.868 72 T HN 0.544 nan 8.240 nan 0.000 0.444 73 T N 0.116 114.505 114.554 -0.275 0.000 2.985 73 T HA 0.318 4.661 4.350 -0.011 0.000 0.266 73 T C 2.307 176.941 174.700 -0.110 0.000 1.076 73 T CA 0.814 62.861 62.100 -0.088 0.000 1.135 73 T CB -0.703 68.184 68.868 0.031 0.000 0.890 73 T HN 0.490 nan 8.240 nan 0.000 0.480 74 A N 1.310 124.025 122.820 -0.175 0.000 1.908 74 A HA 0.091 4.404 4.320 -0.011 0.000 0.218 74 A C 1.968 179.482 177.584 -0.117 0.000 1.181 74 A CA 1.406 53.362 52.037 -0.135 0.000 0.627 74 A CB -1.113 17.831 19.000 -0.093 0.000 0.818 74 A HN 0.493 nan 8.150 nan 0.000 0.445 75 F N -0.273 119.587 119.950 -0.149 0.000 2.134 75 F HA -0.153 4.367 4.527 -0.011 0.000 0.299 75 F C 2.534 178.282 175.800 -0.086 0.000 1.097 75 F CA 1.536 59.446 58.000 -0.151 0.000 1.264 75 F CB -1.120 37.711 39.000 -0.282 0.000 1.001 75 F HN 0.290 nan 8.300 nan 0.000 0.479 76 Q N -0.422 119.420 119.800 0.070 0.000 2.124 76 Q HA -0.240 4.093 4.340 -0.011 0.000 0.202 76 Q C 2.146 178.188 176.000 0.069 0.000 0.977 76 Q CA 1.606 57.522 55.803 0.189 0.000 0.850 76 Q CB -0.870 28.052 28.738 0.306 0.000 0.901 76 Q HN 0.539 nan 8.270 nan 0.000 0.429 77 Y N 0.061 120.132 120.300 -0.382 0.000 2.128 77 Y HA -0.203 4.340 4.550 -0.011 0.000 0.284 77 Y C 1.646 177.389 175.900 -0.261 0.000 1.154 77 Y CA 1.961 59.655 58.100 -0.677 0.000 1.149 77 Y CB -0.264 37.559 38.460 -1.062 0.000 0.976 77 Y HN 0.167 nan 8.280 nan 0.000 0.505 78 I N -0.033 120.361 120.570 -0.293 0.000 2.226 78 I HA -0.318 3.846 4.170 -0.011 0.000 0.245 78 I C 2.339 178.306 176.117 -0.249 0.000 1.100 78 I CA 1.548 62.654 61.300 -0.323 0.000 1.374 78 I CB -0.453 37.531 38.000 -0.026 0.000 1.057 78 I HN 0.269 nan 8.210 nan 0.000 0.413 79 I N 0.764 121.274 120.570 -0.099 0.000 2.127 79 I HA -0.315 3.848 4.170 -0.011 0.000 0.241 79 I C 2.163 178.227 176.117 -0.089 0.000 1.075 79 I CA 1.532 62.805 61.300 -0.046 0.000 1.334 79 I CB -0.540 37.491 38.000 0.052 0.000 1.040 79 I HN 0.216 nan 8.210 nan 0.000 0.405 80 D N 0.543 120.893 120.400 -0.083 0.000 2.123 80 D HA -0.211 4.422 4.640 -0.011 0.000 0.196 80 D C 1.855 178.061 176.300 -0.157 0.000 0.992 80 D CA 1.384 55.353 54.000 -0.053 0.000 0.833 80 D CB -0.539 40.312 40.800 0.083 0.000 0.954 80 D HN 0.258 nan 8.370 nan 0.000 0.455 81 N N 0.424 118.892 118.700 -0.386 0.000 2.494 81 N HA -0.089 4.644 4.740 -0.011 0.000 0.182 81 N C -0.207 175.101 175.510 -0.336 0.000 1.076 81 N CA 0.316 53.066 53.050 -0.500 0.000 0.908 81 N CB 0.078 37.901 38.487 -1.106 0.000 0.967 81 N HN -0.022 nan 8.380 nan 0.000 0.449 82 K N -1.737 118.526 120.400 -0.228 0.000 3.160 82 K HA -0.150 4.163 4.320 -0.011 0.000 0.280 82 K C -0.024 176.533 176.600 -0.071 0.000 1.154 82 K CA 0.481 56.705 56.287 -0.106 0.000 0.822 82 K CB -1.898 30.578 32.500 -0.041 0.000 1.239 82 K HN 0.454 nan 8.250 nan 0.000 0.489 83 G N -0.027 108.675 108.800 -0.163 0.000 2.328 83 G HA2 0.443 4.396 3.960 -0.011 0.000 0.299 83 G HA3 0.443 4.396 3.960 -0.011 0.000 0.299 83 G C -1.903 172.960 174.900 -0.062 0.000 1.435 83 G CA -0.619 44.469 45.100 -0.021 0.000 0.865 83 G HN 0.132 nan 8.290 nan 0.000 0.601 84 I N 0.179 120.839 120.570 0.150 0.000 2.686 84 I HA 0.447 4.610 4.170 -0.011 0.000 0.295 84 I C -1.123 175.190 176.117 0.325 0.000 1.114 84 I CA -0.978 60.464 61.300 0.237 0.000 1.038 84 I CB 2.075 40.149 38.000 0.122 0.000 1.238 84 I HN 0.484 nan 8.210 nan 0.000 0.420 85 D N 4.336 124.978 120.400 0.403 0.000 2.344 85 D HA 0.212 4.845 4.640 -0.011 0.000 0.244 85 D C -0.000 176.413 176.300 0.189 0.000 1.134 85 D CA 0.110 54.297 54.000 0.310 0.000 0.930 85 D CB 1.441 42.483 40.800 0.404 0.000 1.175 85 D HN 0.565 nan 8.370 nan 0.000 0.437 86 S N -0.080 115.712 115.700 0.154 0.000 2.584 86 S HA -0.018 4.445 4.470 -0.011 0.000 0.270 86 S C 0.925 175.576 174.600 0.086 0.000 1.346 86 S CA -0.480 57.778 58.200 0.097 0.000 1.018 86 S CB 1.256 64.501 63.200 0.074 0.000 0.899 86 S HN 0.422 nan 8.310 nan 0.000 0.542 87 D N 1.866 122.303 120.400 0.063 0.000 2.117 87 D HA -0.090 4.544 4.640 -0.011 0.000 0.197 87 D C 2.061 178.402 176.300 0.068 0.000 0.987 87 D CA 1.756 55.797 54.000 0.068 0.000 0.829 87 D CB -0.542 40.298 40.800 0.067 0.000 0.961 87 D HN 0.714 nan 8.370 nan 0.000 0.460 88 A N -0.013 122.831 122.820 0.039 0.000 1.940 88 A HA -0.169 4.144 4.320 -0.011 0.000 0.219 88 A C 2.334 179.885 177.584 -0.054 0.000 1.176 88 A CA 2.468 54.508 52.037 0.005 0.000 0.631 88 A CB -0.905 18.094 19.000 -0.003 0.000 0.814 88 A HN 0.400 nan 8.150 nan 0.000 0.446 89 S N -3.114 112.527 115.700 -0.098 0.000 2.436 89 S HA 0.009 4.472 4.470 -0.011 0.000 0.228 89 S C 0.618 175.118 174.600 -0.167 0.000 1.014 89 S CA 0.715 58.722 58.200 -0.320 0.000 0.950 89 S CB -0.278 62.638 63.200 -0.473 0.000 0.784 89 S HN 0.603 nan 8.310 nan 0.000 0.504 90 Y N 2.730 122.966 120.300 -0.106 0.000 2.513 90 Y HA 0.403 4.947 4.550 -0.011 0.000 0.341 90 Y C -2.940 172.967 175.900 0.011 0.000 1.075 90 Y CA -2.755 55.327 58.100 -0.030 0.000 1.190 90 Y CB 1.302 39.778 38.460 0.028 0.000 1.111 90 Y HN 0.194 nan 8.280 nan 0.000 0.644 91 P HA -0.000 nan 4.420 nan 0.000 0.274 91 P C -1.220 176.211 177.300 0.217 0.000 1.246 91 P CA 0.002 63.216 63.100 0.190 0.000 0.795 91 P CB 1.296 33.069 31.700 0.122 0.000 1.006 92 Y N 1.790 122.141 120.300 0.084 0.000 2.336 92 Y HA 0.163 4.707 4.550 -0.011 0.000 0.335 92 Y C 1.145 177.100 175.900 0.092 0.000 1.046 92 Y CA 0.316 58.460 58.100 0.073 0.000 1.198 92 Y CB 0.736 39.277 38.460 0.135 0.000 1.182 92 Y HN 0.176 nan 8.280 nan 0.000 0.502 93 K N 4.620 124.706 120.400 -0.523 0.000 2.402 93 K HA 0.322 4.635 4.320 -0.011 0.000 0.204 93 K C 0.561 176.855 176.600 -0.509 0.000 1.056 93 K CA 0.463 56.532 56.287 -0.363 0.000 1.069 93 K CB 0.392 32.795 32.500 -0.161 0.000 0.888 93 K HN 0.798 nan 8.250 nan 0.000 0.546 94 A N 2.281 124.451 122.820 -1.084 0.000 2.822 94 A HA -0.213 4.100 4.320 -0.011 0.000 0.287 94 A C 0.261 177.706 177.584 -0.232 0.000 1.479 94 A CA 1.644 53.335 52.037 -0.577 0.000 0.779 94 A CB -2.258 16.625 19.000 -0.195 0.000 1.022 94 A HN 0.547 nan 8.150 nan 0.000 0.532 95 M N -2.800 116.668 119.600 -0.220 0.000 2.603 95 M HA 0.657 5.130 4.480 -0.011 0.000 0.275 95 M C -1.594 174.670 176.300 -0.061 0.000 1.226 95 M CA -0.965 54.279 55.300 -0.094 0.000 0.870 95 M CB 1.164 33.721 32.600 -0.071 0.000 1.716 95 M HN 0.045 nan 8.290 nan 0.000 0.482 96 D N 2.794 123.183 120.400 -0.017 0.000 2.351 96 D HA 0.355 4.988 4.640 -0.011 0.000 0.251 96 D C -0.689 175.618 176.300 0.012 0.000 1.137 96 D CA 0.376 54.381 54.000 0.007 0.000 0.879 96 D CB 1.171 41.982 40.800 0.018 0.000 1.181 96 D HN 0.552 nan 8.370 nan 0.000 0.448 97 Q N 0.978 120.797 119.800 0.033 0.000 2.544 97 Q HA 0.372 4.705 4.340 -0.011 0.000 0.291 97 Q C -0.362 175.680 176.000 0.069 0.000 1.068 97 Q CA -1.020 54.813 55.803 0.049 0.000 0.785 97 Q CB 2.261 31.043 28.738 0.073 0.000 1.481 97 Q HN 0.125 nan 8.270 nan 0.000 0.430 98 K N 0.310 120.749 120.400 0.065 0.000 2.319 98 K HA 0.124 4.437 4.320 -0.011 0.000 0.265 98 K C -0.223 176.451 176.600 0.123 0.000 1.000 98 K CA -0.293 56.039 56.287 0.075 0.000 0.943 98 K CB 0.619 33.151 32.500 0.052 0.000 0.950 98 K HN 0.498 nan 8.250 nan 0.000 0.485 99 c N 2.875 121.557 118.600 0.137 0.000 2.651 99 c HA 0.027 4.591 4.570 -0.011 0.000 0.410 99 c C 0.604 174.807 174.090 0.190 0.000 1.372 99 c CA 0.097 56.552 56.329 0.211 0.000 1.707 99 c CB -1.001 41.624 42.510 0.192 0.000 2.501 99 c HN 0.740 nan 8.230 nan 0.000 0.598 100 Q N 3.567 123.499 119.800 0.219 0.000 2.110 100 Q HA 0.134 4.467 4.340 -0.011 0.000 0.232 100 Q C -0.618 175.398 176.000 0.026 0.000 0.810 100 Q CA -0.329 55.458 55.803 -0.027 0.000 1.083 100 Q CB 0.380 28.910 28.738 -0.347 0.000 1.193 100 Q HN 0.884 nan 8.270 nan 0.000 0.471 101 Y N 2.010 122.465 120.300 0.258 0.000 2.810 101 Y HA -0.013 4.530 4.550 -0.011 0.000 0.332 101 Y C -0.325 175.669 175.900 0.157 0.000 1.243 101 Y CA 0.563 58.847 58.100 0.306 0.000 1.537 101 Y CB 0.463 39.114 38.460 0.317 0.000 1.265 101 Y HN 0.011 nan 8.280 nan 0.000 0.572 102 D N 3.279 123.233 120.400 -0.744 0.000 2.863 102 D HA 0.121 4.754 4.640 -0.011 0.000 0.245 102 D C 0.406 176.173 176.300 -0.887 0.000 1.211 102 D CA 0.086 53.694 54.000 -0.653 0.000 0.888 102 D CB 1.884 42.473 40.800 -0.351 0.000 1.483 102 D HN 0.623 nan 8.370 nan 0.000 0.533 103 S N 3.179 118.522 115.700 -0.595 0.000 2.474 103 S HA -0.213 4.250 4.470 -0.011 0.000 0.235 103 S C 1.516 175.990 174.600 -0.209 0.000 0.997 103 S CA 0.964 59.004 58.200 -0.265 0.000 0.949 103 S CB -0.277 62.922 63.200 -0.002 0.000 0.766 103 S HN 0.633 nan 8.310 nan 0.000 0.517 104 K N -0.275 119.921 120.400 -0.340 0.000 2.439 104 K HA -0.023 4.290 4.320 -0.011 0.000 0.197 104 K C 0.497 176.921 176.600 -0.294 0.000 1.041 104 K CA 0.847 56.925 56.287 -0.347 0.000 0.970 104 K CB -0.379 31.834 32.500 -0.479 0.000 0.773 104 K HN 0.459 nan 8.250 nan 0.000 0.479 105 Y N 1.501 121.740 120.300 -0.102 0.000 2.555 105 Y HA 0.278 4.821 4.550 -0.011 0.000 0.259 105 Y C 0.188 176.088 175.900 -0.000 0.000 1.179 105 Y CA -1.339 56.734 58.100 -0.046 0.000 1.230 105 Y CB -0.008 38.424 38.460 -0.046 0.000 1.146 105 Y HN -0.014 nan 8.280 nan 0.000 0.526 106 R N 1.241 121.809 120.500 0.113 0.000 2.502 106 R HA 0.238 4.572 4.340 -0.011 0.000 0.292 106 R C 0.683 177.066 176.300 0.138 0.000 0.998 106 R CA 0.812 57.010 56.100 0.163 0.000 1.056 106 R CB 0.611 31.007 30.300 0.160 0.000 0.939 106 R HN 0.309 nan 8.270 nan 0.000 0.411 107 A N 3.394 126.299 122.820 0.141 0.000 2.358 107 A HA 0.422 4.735 4.320 -0.011 0.000 0.223 107 A C -0.118 177.514 177.584 0.081 0.000 1.218 107 A CA 0.589 52.687 52.037 0.102 0.000 0.942 107 A CB 0.619 19.677 19.000 0.097 0.000 1.005 107 A HN 0.769 nan 8.150 nan 0.000 0.514 108 A N -0.984 121.889 122.820 0.088 0.000 2.610 108 A HA 0.695 5.009 4.320 -0.011 0.000 0.291 108 A C -0.285 177.333 177.584 0.057 0.000 1.086 108 A CA 0.194 52.268 52.037 0.062 0.000 0.677 108 A CB 0.422 19.452 19.000 0.051 0.000 1.278 108 A HN 0.762 nan 8.150 nan 0.000 0.414 109 T N -2.533 112.040 114.554 0.032 0.000 2.926 109 T HA 0.726 5.069 4.350 -0.011 0.000 0.289 109 T C -0.568 174.133 174.700 0.001 0.000 1.054 109 T CA -0.617 61.491 62.100 0.013 0.000 1.015 109 T CB 1.277 70.151 68.868 0.010 0.000 1.167 109 T HN 1.928 nan 8.240 nan 0.000 0.526 110 C N 1.284 120.578 119.300 -0.010 0.000 2.686 110 C HA 0.740 5.194 4.460 -0.011 0.000 0.318 110 C C 1.360 176.345 174.990 -0.008 0.000 1.160 110 C CA 0.202 59.213 59.018 -0.012 0.000 1.396 110 C CB 0.910 28.655 27.740 0.009 0.000 1.924 110 C HN 1.137 nan 8.230 nan 0.000 0.471 111 S N 2.906 118.597 115.700 -0.014 0.000 2.506 111 S HA 0.286 4.749 4.470 -0.011 0.000 0.219 111 S C 0.099 174.690 174.600 -0.015 0.000 1.031 111 S CA -0.043 58.150 58.200 -0.013 0.000 0.911 111 S CB -0.067 63.122 63.200 -0.018 0.000 0.812 111 S HN 0.956 nan 8.310 nan 0.000 0.497 112 K N -0.472 119.915 120.400 -0.022 0.000 2.642 112 K HA 0.504 4.817 4.320 -0.011 0.000 0.290 112 K C -1.880 174.690 176.600 -0.050 0.000 1.006 112 K CA -1.115 55.134 56.287 -0.063 0.000 0.869 112 K CB 0.751 33.178 32.500 -0.121 0.000 1.499 112 K HN 0.253 nan 8.250 nan 0.000 0.403 113 Y N -2.073 118.124 120.300 -0.172 0.000 2.615 113 Y HA 0.737 5.280 4.550 -0.012 0.000 0.341 113 Y C -1.394 174.331 175.900 -0.292 0.000 1.089 113 Y CA -0.947 56.975 58.100 -0.296 0.000 1.049 113 Y CB 2.259 40.611 38.460 -0.181 0.000 1.296 113 Y HN 0.566 nan 8.280 nan 0.000 0.470 114 T N 1.944 116.274 114.554 -0.372 0.000 2.848 114 T HA 0.364 4.708 4.350 -0.011 0.000 0.285 114 T C -1.409 173.215 174.700 -0.128 0.000 0.995 114 T CA -0.602 61.263 62.100 -0.392 0.000 0.970 114 T CB 1.522 69.984 68.868 -0.676 0.000 0.976 114 T HN 0.687 nan 8.240 nan 0.000 0.441 115 E N 2.833 123.045 120.200 0.020 0.000 2.156 115 E HA 0.523 4.867 4.350 -0.011 0.000 0.279 115 E C -0.998 175.657 176.600 0.093 0.000 0.965 115 E CA -0.629 55.846 56.400 0.126 0.000 0.789 115 E CB 0.438 30.250 29.700 0.186 0.000 1.098 115 E HN 0.282 nan 8.360 nan 0.000 0.397 116 L N 6.414 127.706 121.223 0.115 0.000 2.418 116 L HA 0.409 4.743 4.340 -0.011 0.000 0.265 116 L C -1.898 175.014 176.870 0.071 0.000 1.143 116 L CA -1.798 53.098 54.840 0.094 0.000 0.809 116 L CB 0.206 42.320 42.059 0.092 0.000 1.124 116 L HN 0.608 nan 8.230 nan 0.000 0.456 117 P HA -0.077 nan 4.420 nan 0.000 0.268 117 P C -0.894 176.424 177.300 0.030 0.000 1.205 117 P CA -0.162 62.974 63.100 0.061 0.000 0.771 117 P CB 0.124 31.856 31.700 0.053 0.000 0.858 118 Y N 2.313 122.570 120.300 -0.072 0.000 2.721 118 Y HA 0.222 4.766 4.550 -0.011 0.000 0.329 118 Y C 1.697 177.523 175.900 -0.123 0.000 1.211 118 Y CA 1.823 59.823 58.100 -0.167 0.000 1.512 118 Y CB -0.379 37.965 38.460 -0.193 0.000 1.249 118 Y HN 0.851 nan 8.280 nan 0.000 0.549 119 G N 4.833 113.178 108.800 -0.759 0.000 2.184 119 G HA2 -0.289 3.664 3.960 -0.011 0.000 0.264 119 G HA3 -0.289 3.664 3.960 -0.011 0.000 0.264 119 G C 0.270 175.063 174.900 -0.179 0.000 0.975 119 G CA -0.041 44.742 45.100 -0.529 0.000 0.642 119 G HN 0.578 nan 8.290 nan 0.000 0.536 120 R N 0.767 121.198 120.500 -0.114 0.000 2.308 120 R HA 0.271 4.605 4.340 -0.011 0.000 0.325 120 R C 1.158 177.460 176.300 0.004 0.000 1.161 120 R CA -0.126 55.960 56.100 -0.023 0.000 1.022 120 R CB 0.376 30.677 30.300 0.002 0.000 1.091 120 R HN 0.586 nan 8.270 nan 0.000 0.497 121 E N 0.582 120.819 120.200 0.061 0.000 2.208 121 E HA -0.178 4.165 4.350 -0.011 0.000 0.193 121 E C 0.730 177.449 176.600 0.198 0.000 0.988 121 E CA 0.962 57.483 56.400 0.202 0.000 0.828 121 E CB 0.240 30.128 29.700 0.313 0.000 0.763 121 E HN 0.468 nan 8.360 nan 0.000 0.478 122 D N -0.149 120.302 120.400 0.085 0.000 2.194 122 D HA -0.093 4.540 4.640 -0.011 0.000 0.204 122 D C 1.794 178.124 176.300 0.049 0.000 0.964 122 D CA 0.452 54.477 54.000 0.041 0.000 0.846 122 D CB 0.359 41.165 40.800 0.009 0.000 0.962 122 D HN -0.080 nan 8.370 nan 0.000 0.490 123 V N 0.550 120.495 119.914 0.051 0.000 2.427 123 V HA -0.149 3.965 4.120 -0.011 0.000 0.248 123 V C 2.348 178.481 176.094 0.064 0.000 1.051 123 V CA 1.033 63.364 62.300 0.052 0.000 1.048 123 V CB -0.421 31.429 31.823 0.045 0.000 0.666 123 V HN 0.277 nan 8.190 nan 0.000 0.456 124 L N 0.574 121.831 121.223 0.056 0.000 2.046 124 L HA -0.145 4.188 4.340 -0.011 0.000 0.208 124 L C 2.399 179.361 176.870 0.155 0.000 1.077 124 L CA 2.095 56.947 54.840 0.020 0.000 0.747 124 L CB -0.839 41.102 42.059 -0.197 0.000 0.896 124 L HN 0.249 nan 8.230 nan 0.000 0.432 125 K N -0.431 120.125 120.400 0.260 0.000 2.063 125 K HA -0.278 4.035 4.320 -0.011 0.000 0.208 125 K C 2.151 178.813 176.600 0.103 0.000 1.048 125 K CA 1.932 58.273 56.287 0.091 0.000 0.928 125 K CB -0.210 32.144 32.500 -0.242 0.000 0.713 125 K HN 0.555 nan 8.250 nan 0.000 0.442 126 E N -0.216 120.032 120.200 0.079 0.000 2.077 126 E HA -0.206 4.137 4.350 -0.011 0.000 0.193 126 E C 1.744 178.406 176.600 0.102 0.000 0.989 126 E CA 1.134 57.587 56.400 0.088 0.000 0.800 126 E CB -0.117 29.620 29.700 0.060 0.000 0.746 126 E HN 0.433 nan 8.360 nan 0.000 0.452 127 A N 0.402 123.268 122.820 0.077 0.000 1.898 127 A HA -0.107 4.207 4.320 -0.011 0.000 0.216 127 A C 2.391 179.995 177.584 0.033 0.000 1.181 127 A CA 1.317 53.340 52.037 -0.023 0.000 0.620 127 A CB -0.578 18.397 19.000 -0.042 0.000 0.819 127 A HN 0.222 nan 8.150 nan 0.000 0.442 128 V N -0.085 119.952 119.914 0.204 0.000 2.407 128 V HA -0.238 3.875 4.120 -0.011 0.000 0.248 128 V C 3.007 179.431 176.094 0.549 0.000 1.055 128 V CA 1.916 64.456 62.300 0.400 0.000 1.049 128 V CB -1.190 30.978 31.823 0.575 0.000 0.662 128 V HN 0.610 nan 8.190 nan 0.000 0.455 129 A N 0.278 123.363 122.820 0.442 0.000 1.873 129 A HA -0.154 4.159 4.320 -0.011 0.000 0.215 129 A C 2.009 179.767 177.584 0.289 0.000 1.186 129 A CA 1.946 54.178 52.037 0.325 0.000 0.616 129 A CB -0.423 18.745 19.000 0.282 0.000 0.823 129 A HN 0.579 nan 8.150 nan 0.000 0.442 130 N N -1.239 117.585 118.700 0.207 0.000 2.368 130 N HA 0.056 4.789 4.740 -0.011 0.000 0.178 130 N C 1.283 176.841 175.510 0.080 0.000 1.076 130 N CA 0.639 53.771 53.050 0.136 0.000 0.889 130 N CB 0.252 38.782 38.487 0.073 0.000 1.040 130 N HN 0.331 nan 8.380 nan 0.000 0.463 131 K N -0.320 120.063 120.400 -0.028 0.000 2.325 131 K HA 0.381 4.694 4.320 -0.011 0.000 0.203 131 K C 1.062 177.458 176.600 -0.339 0.000 1.128 131 K CA 0.559 56.693 56.287 -0.256 0.000 0.931 131 K CB 0.854 32.912 32.500 -0.736 0.000 1.125 131 K HN 0.165 nan 8.250 nan 0.000 0.487 132 G N 1.197 109.780 108.800 -0.362 0.000 2.357 132 G HA2 0.030 3.984 3.960 -0.011 0.000 0.289 132 G HA3 0.030 3.984 3.960 -0.011 0.000 0.289 132 G C -3.159 171.382 174.900 -0.598 0.000 1.302 132 G CA -1.153 43.383 45.100 -0.941 0.000 0.936 132 G HN -0.227 nan 8.290 nan 0.000 0.513 133 P HA 0.379 nan 4.420 nan 0.000 0.265 133 P C -0.284 176.973 177.300 -0.072 0.000 1.187 133 P CA -0.101 62.878 63.100 -0.202 0.000 0.766 133 P CB 1.003 32.612 31.700 -0.151 0.000 0.820 134 V N 3.075 123.008 119.914 0.032 0.000 2.540 134 V HA 0.225 4.338 4.120 -0.011 0.000 0.302 134 V C 0.135 176.284 176.094 0.091 0.000 1.035 134 V CA -0.475 61.877 62.300 0.086 0.000 0.873 134 V CB 1.921 33.786 31.823 0.070 0.000 0.992 134 V HN 0.431 nan 8.190 nan 0.000 0.428 135 S N 3.695 119.489 115.700 0.158 0.000 2.531 135 S HA 0.550 5.013 4.470 -0.011 0.000 0.279 135 S C -0.100 174.546 174.600 0.077 0.000 1.305 135 S CA -0.385 57.890 58.200 0.125 0.000 1.058 135 S CB 1.050 64.374 63.200 0.205 0.000 0.899 135 S HN 0.907 nan 8.310 nan 0.000 0.493 136 V N 0.485 120.406 119.914 0.012 0.000 3.159 136 V HA 1.015 5.129 4.120 -0.011 0.000 0.308 136 V C 0.101 176.183 176.094 -0.020 0.000 1.190 136 V CA -1.038 61.259 62.300 -0.005 0.000 1.037 136 V CB 1.582 33.356 31.823 -0.082 0.000 1.060 136 V HN 0.813 nan 8.190 nan 0.000 0.437 137 G N 0.342 109.159 108.800 0.027 0.000 2.389 137 G HA2 0.744 4.697 3.960 -0.011 0.000 0.328 137 G HA3 0.744 4.697 3.960 -0.011 0.000 0.328 137 G C -0.556 174.337 174.900 -0.011 0.000 1.133 137 G CA -0.212 44.892 45.100 0.008 0.000 0.891 137 G HN 1.923 nan 8.290 nan 0.000 0.485 138 V N -1.009 118.877 119.914 -0.046 0.000 3.040 138 V HA 0.640 4.754 4.120 -0.011 0.000 0.312 138 V C -0.988 175.056 176.094 -0.082 0.000 1.115 138 V CA -1.301 60.966 62.300 -0.056 0.000 0.998 138 V CB 2.205 33.992 31.823 -0.060 0.000 1.042 138 V HN 0.567 nan 8.190 nan 0.000 0.433 139 D N 2.716 123.073 120.400 -0.072 0.000 2.402 139 D HA 0.536 5.169 4.640 -0.011 0.000 0.235 139 D C 0.623 176.797 176.300 -0.210 0.000 1.226 139 D CA 0.459 54.414 54.000 -0.076 0.000 0.918 139 D CB 1.104 41.927 40.800 0.037 0.000 1.043 139 D HN 1.006 nan 8.370 nan 0.000 0.506 140 A N 4.484 127.030 122.820 -0.457 0.000 2.610 140 A HA 0.162 4.476 4.320 -0.011 0.000 0.286 140 A C 1.666 178.856 177.584 -0.656 0.000 1.306 140 A CA -0.370 51.047 52.037 -1.032 0.000 0.942 140 A CB 0.022 18.087 19.000 -1.559 0.000 1.112 140 A HN 0.533 nan 8.150 nan 0.000 0.527 141 R N -0.064 120.196 120.500 -0.401 0.000 2.240 141 R HA 0.045 4.379 4.340 -0.011 0.000 0.203 141 R C -0.172 175.989 176.300 -0.232 0.000 1.011 141 R CA 0.417 56.326 56.100 -0.319 0.000 1.007 141 R CB -0.046 30.000 30.300 -0.424 0.000 0.911 141 R HN 0.575 nan 8.270 nan 0.000 0.468 142 H N 0.580 119.699 119.070 0.083 0.000 2.610 142 H HA 0.092 4.642 4.556 -0.011 0.000 0.336 142 H C -1.700 173.837 175.328 0.347 0.000 1.087 142 H CA -2.246 53.929 56.048 0.212 0.000 1.405 142 H CB 1.176 31.057 29.762 0.198 0.000 1.460 142 H HN -0.195 nan 8.280 nan 0.000 0.538 143 P HA -0.215 nan 4.420 nan 0.000 0.217 143 P C 1.623 179.249 177.300 0.543 0.000 1.148 143 P CA 2.019 65.458 63.100 0.565 0.000 0.834 143 P CB 0.219 32.120 31.700 0.335 0.000 0.783 144 S N -1.811 114.170 115.700 0.469 0.000 2.399 144 S HA -0.208 4.256 4.470 -0.011 0.000 0.231 144 S C 1.866 176.780 174.600 0.523 0.000 1.022 144 S CA 0.771 59.259 58.200 0.480 0.000 0.983 144 S CB -1.762 61.723 63.200 0.475 0.000 0.803 144 S HN 0.066 nan 8.310 nan 0.000 0.480 145 F N 2.049 122.151 119.950 0.254 0.000 2.102 145 F HA 0.000 4.521 4.527 -0.011 0.000 0.298 145 F C 1.694 177.567 175.800 0.122 0.000 1.105 145 F CA 1.355 59.274 58.000 -0.134 0.000 1.239 145 F CB -0.450 38.315 39.000 -0.392 0.000 0.991 145 F HN 0.163 nan 8.300 nan 0.000 0.474 146 F N 0.000 120.298 119.950 0.579 0.000 2.269 146 F HA -0.109 4.412 4.527 -0.010 0.000 0.301 146 F C 1.852 177.880 175.800 0.380 0.000 1.082 146 F CA 0.933 59.273 58.000 0.567 0.000 1.360 146 F CB -0.770 38.432 39.000 0.337 0.000 1.041 146 F HN -0.067 nan 8.300 nan 0.000 0.512 147 L N -1.467 120.013 121.223 0.428 0.000 2.607 147 L HA 0.058 4.391 4.340 -0.011 0.000 0.228 147 L C 0.126 177.074 176.870 0.131 0.000 1.123 147 L CA -0.411 54.578 54.840 0.249 0.000 0.890 147 L CB -0.544 41.655 42.059 0.233 0.000 1.103 147 L HN 0.054 nan 8.230 nan 0.000 0.468 148 Y N 1.350 121.625 120.300 -0.042 0.000 2.717 148 Y HA -0.064 4.479 4.550 -0.012 0.000 0.330 148 Y C 1.208 176.961 175.900 -0.246 0.000 1.217 148 Y CA 0.467 58.473 58.100 -0.156 0.000 1.506 148 Y CB 0.398 38.628 38.460 -0.383 0.000 1.268 148 Y HN 0.020 nan 8.280 nan 0.000 0.561 149 R N 2.579 122.535 120.500 -0.907 0.000 2.444 149 R HA 0.198 4.531 4.340 -0.011 0.000 0.201 149 R C -0.334 175.437 176.300 -0.882 0.000 0.861 149 R CA 0.871 56.537 56.100 -0.724 0.000 1.034 149 R CB 0.040 30.131 30.300 -0.348 0.000 1.347 149 R HN 0.702 nan 8.270 nan 0.000 0.659 150 S N -1.578 113.519 115.700 -1.006 0.000 2.636 150 S HA 0.654 5.118 4.470 -0.011 0.000 0.268 150 S C 0.226 174.660 174.600 -0.276 0.000 1.159 150 S CA -0.068 57.817 58.200 -0.524 0.000 0.815 150 S CB 1.955 64.998 63.200 -0.262 0.000 1.130 150 S HN 0.494 nan 8.310 nan 0.000 0.471 151 G N -0.372 108.388 108.800 -0.066 0.000 2.553 151 G HA2 -0.002 3.951 3.960 -0.011 0.000 0.242 151 G HA3 -0.002 3.951 3.960 -0.011 0.000 0.242 151 G C -0.888 174.113 174.900 0.168 0.000 1.277 151 G CA -0.297 44.823 45.100 0.033 0.000 0.910 151 G HN 1.778 nan 8.290 nan 0.000 0.576 152 V N 0.601 120.622 119.914 0.179 0.000 2.409 152 V HA 0.495 4.608 4.120 -0.011 0.000 0.291 152 V C -0.130 176.142 176.094 0.297 0.000 1.020 152 V CA -0.529 61.901 62.300 0.216 0.000 0.848 152 V CB 1.439 33.354 31.823 0.153 0.000 0.990 152 V HN 0.874 nan 8.190 nan 0.000 0.430 153 Y N 6.021 126.439 120.300 0.196 0.000 2.496 153 Y HA 0.392 4.936 4.550 -0.011 0.000 0.334 153 Y C -0.859 175.162 175.900 0.202 0.000 1.080 153 Y CA -0.163 58.058 58.100 0.202 0.000 1.355 153 Y CB 0.287 38.762 38.460 0.024 0.000 1.193 153 Y HN 0.642 nan 8.280 nan 0.000 0.523 154 Y N 5.725 125.766 120.300 -0.432 0.000 2.354 154 Y HA 0.408 4.953 4.550 -0.008 0.000 0.330 154 Y C -1.624 174.004 175.900 -0.452 0.000 1.011 154 Y CA -0.982 56.795 58.100 -0.539 0.000 1.099 154 Y CB 1.173 39.418 38.460 -0.360 0.000 1.179 154 Y HN 0.637 nan 8.280 nan 0.000 0.442 155 E N 8.578 128.292 120.200 -0.811 0.000 2.235 155 E HA 0.484 4.827 4.350 -0.011 0.000 0.252 155 E C -2.552 173.734 176.600 -0.524 0.000 0.886 155 E CA -2.936 53.148 56.400 -0.526 0.000 0.767 155 E CB 1.800 31.261 29.700 -0.398 0.000 1.205 155 E HN 0.365 nan 8.360 nan 0.000 0.421 156 P HA -0.164 nan 4.420 nan 0.000 0.218 156 P C 0.824 178.016 177.300 -0.180 0.000 1.146 156 P CA 1.365 64.342 63.100 -0.205 0.000 0.813 156 P CB 0.228 31.920 31.700 -0.013 0.000 0.778 157 S N -3.054 112.502 115.700 -0.240 0.000 2.603 157 S HA 0.009 4.473 4.470 -0.011 0.000 0.220 157 S C 0.940 175.222 174.600 -0.530 0.000 0.967 157 S CA -0.379 57.648 58.200 -0.288 0.000 0.920 157 S CB -1.424 61.631 63.200 -0.240 0.000 0.773 157 S HN 0.047 nan 8.310 nan 0.000 0.529 158 c N 3.245 121.540 118.600 -0.508 0.000 2.689 158 c HA 0.590 5.153 4.570 -0.011 0.000 0.409 158 c C 1.326 175.327 174.090 -0.150 0.000 1.293 158 c CA 0.324 56.407 56.329 -0.409 0.000 2.136 158 c CB 0.217 42.481 42.510 -0.411 0.000 2.719 158 c HN 0.780 nan 8.230 nan 0.000 0.644 159 T N 1.320 115.871 114.554 -0.005 0.000 2.858 159 T HA 0.420 4.763 4.350 -0.011 0.000 0.285 159 T C -0.193 174.528 174.700 0.034 0.000 1.052 159 T CA -0.518 61.605 62.100 0.039 0.000 1.009 159 T CB 1.376 70.302 68.868 0.098 0.000 1.241 159 T HN 0.491 nan 8.240 nan 0.000 0.542 160 Q N 0.406 120.246 119.800 0.067 0.000 2.246 160 Q HA 0.347 4.680 4.340 -0.011 0.000 0.202 160 Q C -0.246 175.837 176.000 0.138 0.000 0.883 160 Q CA -0.069 55.787 55.803 0.088 0.000 0.952 160 Q CB 0.058 28.874 28.738 0.130 0.000 1.078 160 Q HN 0.461 nan 8.270 nan 0.000 0.493 161 N N 1.178 119.949 118.700 0.118 0.000 2.439 161 N HA 0.089 4.823 4.740 -0.011 0.000 0.243 161 N C -0.463 175.102 175.510 0.093 0.000 1.088 161 N CA -0.039 53.084 53.050 0.122 0.000 0.940 161 N CB 1.182 39.721 38.487 0.087 0.000 1.180 161 N HN 0.049 nan 8.380 nan 0.000 0.505 162 V N 0.838 120.828 119.914 0.128 0.000 2.732 162 V HA 0.390 4.503 4.120 -0.011 0.000 0.297 162 V C 0.906 177.014 176.094 0.023 0.000 1.060 162 V CA -0.521 61.825 62.300 0.077 0.000 1.038 162 V CB 1.548 33.452 31.823 0.135 0.000 1.003 162 V HN 0.688 nan 8.190 nan 0.000 0.481 163 N N 1.250 119.945 118.700 -0.008 0.000 2.082 163 N HA 0.140 4.873 4.740 -0.011 0.000 0.228 163 N C -0.396 175.141 175.510 0.045 0.000 1.341 163 N CA -0.059 52.983 53.050 -0.014 0.000 0.873 163 N CB 0.149 38.614 38.487 -0.038 0.000 1.137 163 N HN 0.937 nan 8.380 nan 0.000 0.505 164 H N -0.107 118.891 119.070 -0.119 0.000 2.966 164 H HA 0.621 5.170 4.556 -0.011 0.000 0.347 164 H C -0.719 174.539 175.328 -0.117 0.000 1.048 164 H CA -0.373 55.597 56.048 -0.130 0.000 1.295 164 H CB 1.583 31.190 29.762 -0.259 0.000 1.744 164 H HN 0.181 nan 8.280 nan 0.000 0.513 165 G N 3.377 111.943 108.800 -0.390 0.000 2.353 165 G HA2 0.537 4.490 3.960 -0.011 0.000 0.284 165 G HA3 0.537 4.490 3.960 -0.011 0.000 0.284 165 G C -0.512 174.083 174.900 -0.509 0.000 1.172 165 G CA 0.196 45.112 45.100 -0.307 0.000 0.854 165 G HN 0.747 nan 8.290 nan 0.000 0.485 166 V N 0.376 120.096 119.914 -0.323 0.000 3.103 166 V HA 0.852 4.966 4.120 -0.011 0.000 0.311 166 V C -1.220 174.804 176.094 -0.118 0.000 1.322 166 V CA -1.358 60.777 62.300 -0.275 0.000 1.063 166 V CB 1.726 33.386 31.823 -0.272 0.000 1.090 166 V HN 0.718 nan 8.190 nan 0.000 0.462 167 L N 0.881 122.064 121.223 -0.066 0.000 2.376 167 L HA 0.757 5.091 4.340 -0.011 0.000 0.275 167 L C -0.689 176.226 176.870 0.074 0.000 0.987 167 L CA -0.350 54.497 54.840 0.012 0.000 0.828 167 L CB 1.783 43.857 42.059 0.025 0.000 1.249 167 L HN 0.648 nan 8.230 nan 0.000 0.409 168 V N 6.102 126.066 119.914 0.083 0.000 2.427 168 V HA 0.156 4.269 4.120 -0.011 0.000 0.268 168 V C 0.914 177.154 176.094 0.243 0.000 1.046 168 V CA 0.214 62.615 62.300 0.168 0.000 0.970 168 V CB 1.122 32.993 31.823 0.080 0.000 1.001 168 V HN 0.688 nan 8.190 nan 0.000 0.476 169 V N 2.063 122.176 119.914 0.332 0.000 3.427 169 V HA 0.822 4.935 4.120 -0.011 0.000 0.305 169 V C 0.638 177.008 176.094 0.460 0.000 1.412 169 V CA 0.665 63.201 62.300 0.394 0.000 1.086 169 V CB -0.133 31.913 31.823 0.372 0.000 0.964 169 V HN 0.972 nan 8.190 nan 0.000 0.439 170 G N -0.036 109.018 108.800 0.424 0.000 2.321 170 G HA2 0.549 4.502 3.960 -0.011 0.000 0.296 170 G HA3 0.549 4.502 3.960 -0.011 0.000 0.296 170 G C -1.639 173.479 174.900 0.363 0.000 1.287 170 G CA -0.079 45.180 45.100 0.265 0.000 0.846 170 G HN 1.099 nan 8.290 nan 0.000 0.508 171 Y N -2.447 117.879 120.300 0.044 0.000 2.677 171 Y HA 0.873 5.414 4.550 -0.014 0.000 0.334 171 Y C 0.195 175.753 175.900 -0.571 0.000 1.196 171 Y CA -0.536 57.384 58.100 -0.299 0.000 1.059 171 Y CB 1.127 39.361 38.460 -0.377 0.000 1.315 171 Y HN 1.959 nan 8.280 nan 0.000 0.455 172 G N 0.185 108.439 108.800 -0.910 0.000 2.364 172 G HA2 0.405 4.359 3.960 -0.011 0.000 0.286 172 G HA3 0.405 4.359 3.960 -0.011 0.000 0.286 172 G C -2.407 172.065 174.900 -0.714 0.000 1.241 172 G CA -0.509 44.158 45.100 -0.721 0.000 0.887 172 G HN 0.765 nan 8.290 nan 0.000 0.484 173 D N -0.367 119.924 120.400 -0.182 0.000 2.863 173 D HA 0.561 5.194 4.640 -0.011 0.000 0.245 173 D C -1.547 174.902 176.300 0.249 0.000 1.211 173 D CA -0.324 53.704 54.000 0.047 0.000 0.888 173 D CB 2.110 42.898 40.800 -0.019 0.000 1.483 173 D HN 0.465 nan 8.370 nan 0.000 0.533 174 L N 4.141 125.531 121.223 0.278 0.000 2.372 174 L HA 0.450 4.783 4.340 -0.011 0.000 0.274 174 L C -0.385 176.529 176.870 0.074 0.000 0.988 174 L CA -0.298 54.631 54.840 0.148 0.000 0.833 174 L CB 0.830 42.927 42.059 0.065 0.000 1.236 174 L HN 0.392 nan 8.230 nan 0.000 0.410 175 N N 4.366 123.089 118.700 0.039 0.000 2.727 175 N HA -0.220 4.514 4.740 -0.011 0.000 0.249 175 N C 0.975 176.491 175.510 0.010 0.000 1.048 175 N CA 1.340 54.399 53.050 0.016 0.000 0.714 175 N CB -1.201 37.290 38.487 0.006 0.000 0.959 175 N HN 1.288 nan 8.380 nan 0.000 0.544 176 G N -1.691 107.116 108.800 0.012 0.000 2.176 176 G HA2 -0.328 3.625 3.960 -0.011 0.000 0.253 176 G HA3 -0.328 3.625 3.960 -0.011 0.000 0.253 176 G C -0.151 174.744 174.900 -0.009 0.000 0.979 176 G CA 0.614 45.710 45.100 -0.006 0.000 0.641 176 G HN 0.352 nan 8.290 nan 0.000 0.530 177 K N 1.475 121.888 120.400 0.021 0.000 2.293 177 K HA 0.409 4.722 4.320 -0.011 0.000 0.267 177 K C 0.287 176.930 176.600 0.071 0.000 1.010 177 K CA -0.467 55.835 56.287 0.024 0.000 0.875 177 K CB 1.511 34.033 32.500 0.036 0.000 1.106 177 K HN 0.530 nan 8.250 nan 0.000 0.450 178 E N 2.282 122.473 120.200 -0.015 0.000 2.373 178 E HA 0.098 4.441 4.350 -0.011 0.000 0.267 178 E C -0.532 176.041 176.600 -0.044 0.000 1.032 178 E CA 0.044 56.382 56.400 -0.103 0.000 0.889 178 E CB 0.436 30.015 29.700 -0.202 0.000 0.984 178 E HN 0.429 nan 8.360 nan 0.000 0.425 179 Y N -0.859 119.347 120.300 -0.157 0.000 2.588 179 Y HA 0.527 5.070 4.550 -0.011 0.000 0.343 179 Y C -1.642 174.145 175.900 -0.188 0.000 1.065 179 Y CA -1.660 56.382 58.100 -0.098 0.000 1.038 179 Y CB 0.669 39.155 38.460 0.044 0.000 1.297 179 Y HN 0.423 nan 8.280 nan 0.000 0.467 180 W N 3.439 124.926 121.300 0.311 0.000 2.390 180 W HA 0.577 5.234 4.660 -0.005 0.000 0.312 180 W C -0.945 175.845 176.519 0.452 0.000 1.123 180 W CA -0.827 56.698 57.345 0.300 0.000 1.202 180 W CB 1.701 31.296 29.460 0.225 0.000 1.251 180 W HN 0.525 nan 8.180 nan 0.000 0.511 181 L N 5.100 126.729 121.223 0.677 0.000 2.260 181 L HA 0.528 4.862 4.340 -0.011 0.000 0.289 181 L C -0.706 176.430 176.870 0.443 0.000 1.057 181 L CA -0.344 54.813 54.840 0.529 0.000 0.811 181 L CB 0.404 42.733 42.059 0.449 0.000 1.184 181 L HN 0.201 nan 8.230 nan 0.000 0.429 182 V N 5.652 125.792 119.914 0.376 0.000 2.448 182 V HA 0.385 4.498 4.120 -0.011 0.000 0.295 182 V C 0.006 176.225 176.094 0.209 0.000 1.025 182 V CA -0.900 61.556 62.300 0.260 0.000 0.859 182 V CB 1.539 33.466 31.823 0.172 0.000 0.988 182 V HN 0.669 nan 8.190 nan 0.000 0.431 183 K N 3.993 124.444 120.400 0.086 0.000 2.276 183 K HA 0.313 4.626 4.320 -0.011 0.000 0.285 183 K C -0.279 176.160 176.600 -0.269 0.000 1.062 183 K CA -0.304 55.813 56.287 -0.283 0.000 0.918 183 K CB 0.633 33.043 32.500 -0.150 0.000 1.055 183 K HN 0.715 nan 8.250 nan 0.000 0.477 184 N N 0.709 119.200 118.700 -0.349 0.000 2.530 184 N HA 0.206 4.939 4.740 -0.011 0.000 0.283 184 N C -0.707 174.561 175.510 -0.402 0.000 1.238 184 N CA -0.513 52.281 53.050 -0.426 0.000 0.971 184 N CB 1.400 39.504 38.487 -0.639 0.000 1.195 184 N HN 0.481 nan 8.380 nan 0.000 0.583 185 S N -0.391 115.036 115.700 -0.456 0.000 2.668 185 S HA 0.285 4.748 4.470 -0.011 0.000 0.244 185 S C -0.644 173.873 174.600 -0.138 0.000 1.140 185 S CA -0.673 57.277 58.200 -0.416 0.000 1.134 185 S CB -0.542 62.292 63.200 -0.609 0.000 0.954 185 S HN 0.529 nan 8.310 nan 0.000 0.490 186 W N 2.199 123.366 121.300 -0.222 0.000 2.862 186 W HA 0.621 5.275 4.660 -0.010 0.000 0.426 186 W C 1.102 177.728 176.519 0.179 0.000 0.950 186 W CA -0.604 56.668 57.345 -0.122 0.000 2.150 186 W CB -0.455 28.914 29.460 -0.151 0.000 1.161 186 W HN 0.749 nan 8.180 nan 0.000 0.696 187 G N 0.800 109.811 108.800 0.351 0.000 2.829 187 G HA2 -0.355 3.598 3.960 -0.011 0.000 0.628 187 G HA3 -0.355 3.598 3.960 -0.011 0.000 0.628 187 G C 0.451 175.504 174.900 0.256 0.000 1.412 187 G CA 0.131 45.436 45.100 0.342 0.000 0.864 187 G HN 0.554 nan 8.290 nan 0.000 0.544 188 H N -0.182 118.980 119.070 0.154 0.000 2.546 188 H HA 0.094 4.643 4.556 -0.011 0.000 0.277 188 H C 1.980 177.396 175.328 0.147 0.000 1.004 188 H CA 1.455 57.586 56.048 0.139 0.000 1.231 188 H CB -0.007 29.813 29.762 0.097 0.000 1.382 188 H HN 0.498 nan 8.280 nan 0.000 0.580 189 N N -0.050 118.457 118.700 -0.323 0.000 2.309 189 N HA -0.128 4.606 4.740 -0.011 0.000 0.182 189 N C 0.091 175.643 175.510 0.071 0.000 1.018 189 N CA 0.234 53.188 53.050 -0.160 0.000 0.876 189 N CB -0.182 38.242 38.487 -0.105 0.000 0.972 189 N HN 0.347 nan 8.380 nan 0.000 0.434 190 F N 0.990 120.995 119.950 0.092 0.000 2.495 190 F HA 0.379 4.900 4.527 -0.011 0.000 0.365 190 F C 1.341 177.218 175.800 0.129 0.000 1.090 190 F CA 0.607 58.707 58.000 0.167 0.000 1.235 190 F CB 0.134 39.300 39.000 0.275 0.000 1.119 190 F HN 0.290 nan 8.300 nan 0.000 0.562 191 G N 5.323 113.564 108.800 -0.932 0.000 2.596 191 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.295 191 G HA3 -0.282 3.672 3.960 -0.011 0.000 0.295 191 G C -0.305 174.471 174.900 -0.206 0.000 1.240 191 G CA 0.282 44.977 45.100 -0.675 0.000 0.985 191 G HN 0.747 nan 8.290 nan 0.000 0.555 192 E N 2.396 122.596 120.200 0.000 0.000 1.998 192 E HA 0.325 4.668 4.350 -0.011 0.000 0.257 192 E C 0.198 176.915 176.600 0.196 0.000 1.038 192 E CA -0.079 56.364 56.400 0.072 0.000 0.869 192 E CB 0.441 30.201 29.700 0.100 0.000 1.135 192 E HN 0.492 nan 8.360 nan 0.000 0.430 193 E N 1.082 121.388 120.200 0.177 0.000 2.586 193 E HA -0.266 4.077 4.350 -0.011 0.000 0.259 193 E C 0.811 177.614 176.600 0.339 0.000 1.107 193 E CA 1.047 57.612 56.400 0.275 0.000 0.754 193 E CB -1.697 28.154 29.700 0.251 0.000 1.335 193 E HN 0.980 nan 8.360 nan 0.000 0.411 194 G N -1.591 107.367 108.800 0.263 0.000 2.179 194 G HA2 -0.315 3.639 3.960 -0.011 0.000 0.220 194 G HA3 -0.315 3.639 3.960 -0.011 0.000 0.220 194 G C -0.112 174.807 174.900 0.033 0.000 0.990 194 G CA 0.169 45.387 45.100 0.197 0.000 0.646 194 G HN 0.219 nan 8.290 nan 0.000 0.517 195 Y N -0.333 120.087 120.300 0.199 0.000 2.496 195 Y HA 0.796 5.340 4.550 -0.011 0.000 0.331 195 Y C 0.437 176.401 175.900 0.106 0.000 1.140 195 Y CA -0.954 57.240 58.100 0.156 0.000 1.166 195 Y CB 1.782 40.307 38.460 0.109 0.000 1.249 195 Y HN 0.245 nan 8.280 nan 0.000 0.479 196 I N 2.195 122.863 120.570 0.163 0.000 2.569 196 I HA 0.482 4.645 4.170 -0.011 0.000 0.290 196 I C -1.175 174.892 176.117 -0.083 0.000 1.088 196 I CA -0.916 60.239 61.300 -0.243 0.000 1.047 196 I CB 1.239 38.863 38.000 -0.627 0.000 1.237 196 I HN 0.610 nan 8.210 nan 0.000 0.421 197 R N 7.916 128.352 120.500 -0.108 0.000 2.216 197 R HA 0.525 4.858 4.340 -0.011 0.000 0.332 197 R C -0.940 175.439 176.300 0.132 0.000 1.056 197 R CA -0.268 55.860 56.100 0.048 0.000 0.901 197 R CB 1.093 31.285 30.300 -0.180 0.000 1.039 197 R HN 0.579 nan 8.270 nan 0.000 0.456 198 M N 1.827 121.625 119.600 0.331 0.000 2.436 198 M HA 0.357 4.831 4.480 -0.011 0.000 0.331 198 M C 0.086 176.671 176.300 0.474 0.000 1.135 198 M CA -0.855 54.711 55.300 0.442 0.000 0.987 198 M CB 2.184 35.075 32.600 0.484 0.000 1.687 198 M HN 0.631 nan 8.290 nan 0.000 0.445 199 A N 2.990 126.038 122.820 0.381 0.000 2.567 199 A HA 0.173 4.487 4.320 -0.011 0.000 0.240 199 A C -0.073 177.685 177.584 0.290 0.000 1.053 199 A CA 0.452 52.619 52.037 0.217 0.000 0.755 199 A CB 0.029 19.030 19.000 0.001 0.000 0.978 199 A HN 0.901 nan 8.150 nan 0.000 0.507 200 R N 2.485 123.017 120.500 0.052 0.000 2.637 200 R HA 0.374 4.708 4.340 -0.011 0.000 0.291 200 R C -0.298 175.962 176.300 -0.066 0.000 0.963 200 R CA -0.536 55.480 56.100 -0.140 0.000 0.901 200 R CB 0.512 30.288 30.300 -0.873 0.000 1.160 200 R HN 0.838 nan 8.270 nan 0.000 0.457 201 N N 2.396 121.117 118.700 0.034 0.000 2.735 201 N HA -0.147 4.587 4.740 -0.011 0.000 0.248 201 N C -1.250 174.289 175.510 0.049 0.000 1.083 201 N CA 0.909 53.975 53.050 0.027 0.000 0.703 201 N CB -0.434 38.017 38.487 -0.060 0.000 1.005 201 N HN 0.625 nan 8.380 nan 0.000 0.550 202 K N 0.126 120.598 120.400 0.120 0.000 3.122 202 K HA 0.375 4.688 4.320 -0.011 0.000 0.193 202 K C 0.940 177.661 176.600 0.202 0.000 1.141 202 K CA 0.237 56.608 56.287 0.139 0.000 0.975 202 K CB 0.108 32.702 32.500 0.157 0.000 1.173 202 K HN 0.385 nan 8.250 nan 0.000 0.546 203 G N 2.602 111.491 108.800 0.147 0.000 2.256 203 G HA2 -0.327 3.627 3.960 -0.011 0.000 0.272 203 G HA3 -0.327 3.627 3.960 -0.011 0.000 0.272 203 G C 0.182 175.165 174.900 0.138 0.000 1.076 203 G CA 0.348 45.528 45.100 0.133 0.000 0.882 203 G HN 0.578 nan 8.290 nan 0.000 0.497 204 N N -1.176 117.610 118.700 0.143 0.000 2.696 204 N HA -0.224 4.509 4.740 -0.011 0.000 0.256 204 N C 0.110 175.697 175.510 0.128 0.000 1.031 204 N CA 1.634 54.741 53.050 0.096 0.000 0.730 204 N CB -1.599 36.871 38.487 -0.029 0.000 0.894 204 N HN 1.310 nan 8.380 nan 0.000 0.544 205 H N 0.816 119.966 119.070 0.132 0.000 3.004 205 H HA 0.242 4.792 4.556 -0.010 0.000 0.316 205 H C 1.154 176.549 175.328 0.112 0.000 1.014 205 H CA 1.244 57.366 56.048 0.123 0.000 1.454 205 H CB 0.111 29.989 29.762 0.193 0.000 1.472 205 H HN 0.441 nan 8.280 nan 0.000 0.571 206 c N 3.491 121.831 118.600 -0.433 0.000 4.326 206 c HA -0.169 4.394 4.570 -0.011 0.000 0.284 206 c C 1.759 175.796 174.090 -0.089 0.000 1.419 206 c CA 1.201 57.363 56.329 -0.280 0.000 1.920 206 c CB -2.370 39.977 42.510 -0.272 0.000 1.306 206 c HN 1.502 nan 8.230 nan 0.000 0.786 207 G N -0.479 108.285 108.800 -0.060 0.000 2.153 207 G HA2 -0.364 3.589 3.960 -0.011 0.000 0.252 207 G HA3 -0.364 3.589 3.960 -0.011 0.000 0.252 207 G C 0.590 175.426 174.900 -0.106 0.000 0.994 207 G CA 0.577 45.637 45.100 -0.066 0.000 0.698 207 G HN 1.013 nan 8.290 nan 0.000 0.521 208 I N 0.001 120.519 120.570 -0.087 0.000 2.335 208 I HA 0.039 4.202 4.170 -0.011 0.000 0.251 208 I C 2.417 178.373 176.117 -0.269 0.000 1.129 208 I CA 2.303 63.513 61.300 -0.150 0.000 1.402 208 I CB 0.013 37.933 38.000 -0.134 0.000 1.069 208 I HN 0.417 nan 8.210 nan 0.000 0.424 209 A N -1.193 121.457 122.820 -0.284 0.000 2.423 209 A HA 0.180 4.493 4.320 -0.011 0.000 0.246 209 A C 2.020 179.319 177.584 -0.475 0.000 1.278 209 A CA 0.326 52.160 52.037 -0.338 0.000 0.903 209 A CB -0.235 18.613 19.000 -0.254 0.000 0.997 209 A HN 0.374 nan 8.150 nan 0.000 0.510 210 S N -0.278 115.090 115.700 -0.553 0.000 2.345 210 S HA 0.020 4.483 4.470 -0.011 0.000 0.220 210 S C 0.045 174.073 174.600 -0.954 0.000 1.031 210 S CA 1.184 58.759 58.200 -1.042 0.000 0.996 210 S CB -0.251 62.537 63.200 -0.686 0.000 0.882 210 S HN 0.557 nan 8.310 nan 0.000 0.445 211 F N 1.386 121.300 119.950 -0.059 0.000 2.646 211 F HA 0.422 4.943 4.527 -0.010 0.000 0.336 211 F C -2.979 172.831 175.800 0.018 0.000 1.437 211 F CA -2.482 55.539 58.000 0.035 0.000 1.142 211 F CB 0.890 39.940 39.000 0.084 0.000 1.530 211 F HN -0.047 nan 8.300 nan 0.000 0.591 212 P HA 0.463 nan 4.420 nan 0.000 0.286 212 P C -0.500 176.905 177.300 0.175 0.000 1.261 212 P CA -0.375 62.781 63.100 0.093 0.000 0.821 212 P CB 1.850 33.553 31.700 0.004 0.000 1.013 213 S N 1.244 117.078 115.700 0.222 0.000 2.550 213 S HA 0.814 5.277 4.470 -0.011 0.000 0.270 213 S C -1.521 173.269 174.600 0.316 0.000 1.145 213 S CA -0.778 57.582 58.200 0.267 0.000 0.852 213 S CB 1.138 64.547 63.200 0.348 0.000 1.119 213 S HN 0.524 nan 8.310 nan 0.000 0.465 214 Y N -1.162 119.197 120.300 0.098 0.000 2.534 214 Y HA 0.911 5.455 4.550 -0.010 0.000 0.345 214 Y C -3.407 172.301 175.900 -0.320 0.000 1.031 214 Y CA -2.507 55.532 58.100 -0.103 0.000 1.022 214 Y CB 1.520 39.934 38.460 -0.076 0.000 1.292 214 Y HN 0.569 nan 8.280 nan 0.000 0.459 215 P HA 0.451 nan 4.420 nan 0.000 0.283 215 P C -1.369 175.823 177.300 -0.180 0.000 1.278 215 P CA -0.425 62.319 63.100 -0.594 0.000 0.834 215 P CB 2.495 33.644 31.700 -0.918 0.000 1.150 216 E N -0.117 120.000 120.200 -0.138 0.000 2.343 216 E HA 0.470 4.813 4.350 -0.011 0.000 0.270 216 E C -0.165 176.405 176.600 -0.050 0.000 0.895 216 E CA -0.866 55.506 56.400 -0.047 0.000 0.767 216 E CB 1.882 31.582 29.700 0.001 0.000 1.248 216 E HN 0.321 nan 8.360 nan 0.000 0.440 217 I N 0.000 120.552 120.570 -0.030 0.000 2.984 217 I HA 0.000 4.163 4.170 -0.011 0.000 0.288 217 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 217 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494