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 1egh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 E N 3.488 123.705 120.200 0.029 0.000 2.349 2 E HA 0.625 4.975 4.350 -0.000 0.000 0.265 2 E C -0.869 175.741 176.600 0.018 0.000 1.064 2 E CA -0.404 56.009 56.400 0.021 0.000 0.886 2 E CB 1.900 31.616 29.700 0.026 0.000 1.036 2 E HN 0.535 nan 8.360 nan 0.000 0.413 3 L N 0.625 121.858 121.223 0.016 0.000 2.303 3 L HA 0.549 4.889 4.340 -0.000 0.000 0.266 3 L C 0.390 177.280 176.870 0.034 0.000 1.011 3 L CA -0.436 54.414 54.840 0.017 0.000 0.818 3 L CB 2.090 44.153 42.059 0.007 0.000 1.326 3 L HN 0.508 nan 8.230 nan 0.000 0.435 4 T N -1.126 113.456 114.554 0.047 0.000 2.618 4 T HA 0.636 4.986 4.350 -0.000 0.000 0.293 4 T C -1.115 173.620 174.700 0.059 0.000 1.093 4 T CA -0.044 62.090 62.100 0.055 0.000 1.061 4 T CB 1.894 70.806 68.868 0.073 0.000 1.498 4 T HN 0.823 nan 8.240 nan 0.000 0.494 5 T N -0.400 114.189 114.554 0.059 0.000 2.901 5 T HA 0.815 5.164 4.350 -0.000 0.000 0.293 5 T C -0.822 173.913 174.700 0.059 0.000 1.084 5 T CA -0.895 61.239 62.100 0.056 0.000 1.008 5 T CB 1.903 70.795 68.868 0.040 0.000 1.170 5 T HN 0.883 nan 8.240 nan 0.000 0.509 6 R N 0.119 120.652 120.500 0.055 0.000 2.740 6 R HA 0.644 4.984 4.340 -0.000 0.000 0.273 6 R C -1.571 174.747 176.300 0.030 0.000 0.998 6 R CA -0.607 55.519 56.100 0.043 0.000 0.900 6 R CB 2.024 32.355 30.300 0.053 0.000 1.223 6 R HN 0.694 nan 8.270 nan 0.000 0.466 7 T N 4.379 118.944 114.554 0.018 0.000 2.756 7 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 7 T C -0.090 174.615 174.700 0.009 0.000 0.985 7 T CA -0.601 61.505 62.100 0.011 0.000 0.955 7 T CB 0.596 69.466 68.868 0.004 0.000 0.930 7 T HN 0.319 nan 8.240 nan 0.000 0.451 8 L N 6.607 127.834 121.223 0.007 0.000 2.360 8 L HA 0.299 4.639 4.340 -0.000 0.000 0.276 8 L C -1.711 175.157 176.870 -0.004 0.000 1.121 8 L CA -1.961 52.881 54.840 0.002 0.000 0.845 8 L CB 0.230 42.281 42.059 -0.013 0.000 1.143 8 L HN 0.313 nan 8.230 nan 0.000 0.452 9 P HA 0.029 nan 4.420 nan 0.000 0.272 9 P C 0.200 177.490 177.300 -0.017 0.000 1.230 9 P CA -0.266 62.838 63.100 0.007 0.000 0.788 9 P CB 1.034 32.756 31.700 0.037 0.000 0.949 10 A N 2.868 125.680 122.820 -0.013 0.000 1.908 10 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 10 A C 1.501 179.092 177.584 0.012 0.000 1.181 10 A CA 1.175 53.211 52.037 -0.003 0.000 0.627 10 A CB -0.652 18.345 19.000 -0.006 0.000 0.818 10 A HN 0.489 nan 8.150 nan 0.000 0.445 11 R N 1.350 121.833 120.500 -0.030 0.000 2.220 11 R HA 0.164 4.504 4.340 -0.000 0.000 0.340 11 R C -0.683 175.591 176.300 -0.044 0.000 1.076 11 R CA -0.208 55.859 56.100 -0.056 0.000 0.920 11 R CB 0.346 30.571 30.300 -0.125 0.000 1.062 11 R HN 0.296 nan 8.270 nan 0.000 0.469 12 K N 2.671 123.166 120.400 0.159 0.000 2.118 12 K HA 0.160 4.480 4.320 -0.000 0.000 0.264 12 K C -0.440 176.070 176.600 -0.150 0.000 1.000 12 K CA -0.549 55.679 56.287 -0.098 0.000 0.929 12 K CB 1.105 33.400 32.500 -0.341 0.000 1.021 12 K HN 0.534 nan 8.250 nan 0.000 0.463 13 H N 1.165 120.276 119.070 0.070 0.000 2.597 13 H HA 0.337 4.893 4.556 -0.000 0.000 0.303 13 H C -0.327 175.065 175.328 0.106 0.000 1.057 13 H CA -0.262 55.886 56.048 0.167 0.000 1.261 13 H CB 0.247 30.057 29.762 0.080 0.000 1.397 13 H HN 0.276 nan 8.280 nan 0.000 0.461 14 I N 2.378 123.111 120.570 0.271 0.000 2.354 14 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 14 I C 0.079 176.334 176.117 0.231 0.000 0.989 14 I CA -0.864 60.554 61.300 0.197 0.000 1.188 14 I CB 1.594 39.708 38.000 0.190 0.000 1.342 14 I HN 0.574 nan 8.210 nan 0.000 0.457 15 A N 7.858 130.748 122.820 0.116 0.000 2.274 15 A HA 0.798 5.117 4.320 -0.000 0.000 0.309 15 A C -0.661 176.943 177.584 0.033 0.000 1.226 15 A CA -0.432 51.652 52.037 0.078 0.000 0.853 15 A CB 0.440 19.423 19.000 -0.028 0.000 1.146 15 A HN 0.709 nan 8.150 nan 0.000 0.518 16 L N 3.495 124.738 121.223 0.033 0.000 2.319 16 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 16 L C -0.964 175.881 176.870 -0.042 0.000 1.005 16 L CA -0.676 54.150 54.840 -0.024 0.000 0.828 16 L CB 1.651 43.721 42.059 0.018 0.000 1.227 16 L HN 0.420 nan 8.230 nan 0.000 0.415 17 V N 2.110 121.982 119.914 -0.071 0.000 2.709 17 V HA 0.884 5.004 4.120 -0.000 0.000 0.308 17 V C -0.338 175.848 176.094 0.152 0.000 1.062 17 V CA -0.538 61.746 62.300 -0.026 0.000 0.901 17 V CB 1.866 33.497 31.823 -0.320 0.000 1.003 17 V HN 0.820 nan 8.190 nan 0.000 0.425 18 A N 2.429 125.372 122.820 0.206 0.000 2.488 18 A HA 0.735 5.055 4.320 -0.000 0.000 0.298 18 A C -0.863 176.945 177.584 0.373 0.000 1.044 18 A CA -0.587 51.614 52.037 0.274 0.000 0.693 18 A CB 0.922 20.035 19.000 0.188 0.000 1.272 18 A HN 0.961 nan 8.150 nan 0.000 0.402 19 H N 0.818 120.094 119.070 0.342 0.000 2.679 19 H HA 0.061 4.617 4.556 -0.000 0.000 0.369 19 H C 0.299 175.776 175.328 0.249 0.000 1.178 19 H CA -0.549 55.679 56.048 0.300 0.000 1.419 19 H CB 1.016 30.938 29.762 0.266 0.000 1.458 19 H HN 0.778 nan 8.280 nan 0.000 0.605 20 D N 1.017 121.638 120.400 0.369 0.000 2.157 20 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 20 D C 1.636 178.070 176.300 0.224 0.000 1.004 20 D CA 1.731 55.886 54.000 0.259 0.000 0.854 20 D CB -0.273 40.657 40.800 0.218 0.000 0.936 20 D HN 0.596 nan 8.370 nan 0.000 0.446 21 H N -1.461 117.687 119.070 0.130 0.000 2.546 21 H HA 0.108 4.664 4.556 -0.000 0.000 0.277 21 H C 1.545 176.926 175.328 0.088 0.000 1.004 21 H CA 0.368 56.469 56.048 0.088 0.000 1.231 21 H CB -0.066 29.732 29.762 0.060 0.000 1.382 21 H HN 0.186 nan 8.280 nan 0.000 0.580 22 C N -0.284 119.163 119.300 0.245 0.000 2.974 22 C HA 0.157 4.616 4.460 -0.000 0.000 0.282 22 C C 2.098 177.230 174.990 0.236 0.000 1.292 22 C CA -0.501 58.638 59.018 0.201 0.000 1.710 22 C CB -0.249 27.608 27.740 0.196 0.000 2.036 22 C HN 0.502 nan 8.230 nan 0.000 0.629 23 K N 1.145 121.663 120.400 0.196 0.000 2.057 23 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 23 K C 2.629 179.322 176.600 0.155 0.000 1.050 23 K CA 1.907 58.296 56.287 0.170 0.000 0.935 23 K CB -0.151 32.429 32.500 0.134 0.000 0.715 23 K HN 0.582 nan 8.250 nan 0.000 0.439 24 Q N 0.656 120.532 119.800 0.127 0.000 2.084 24 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 24 Q C 1.976 178.070 176.000 0.158 0.000 0.978 24 Q CA 1.658 57.529 55.803 0.115 0.000 0.844 24 Q CB -0.553 28.233 28.738 0.078 0.000 0.898 24 Q HN 0.175 nan 8.270 nan 0.000 0.426 25 M N -0.116 119.593 119.600 0.181 0.000 2.080 25 M HA -0.050 4.430 4.480 -0.000 0.000 0.260 25 M C 2.305 178.835 176.300 0.383 0.000 1.068 25 M CA 1.388 56.825 55.300 0.228 0.000 1.109 25 M CB -0.949 31.741 32.600 0.150 0.000 1.342 25 M HN 0.516 nan 8.290 nan 0.000 0.405 26 L N 0.166 121.635 121.223 0.410 0.000 2.046 26 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 26 L C 2.255 179.300 176.870 0.292 0.000 1.077 26 L CA 1.518 56.541 54.840 0.304 0.000 0.747 26 L CB -0.486 41.600 42.059 0.046 0.000 0.896 26 L HN 0.178 nan 8.230 nan 0.000 0.432 27 M N -1.034 118.696 119.600 0.218 0.000 2.065 27 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 27 M C 2.429 178.842 176.300 0.189 0.000 1.069 27 M CA 1.959 57.362 55.300 0.171 0.000 1.110 27 M CB -1.493 31.181 32.600 0.125 0.000 1.328 27 M HN 0.278 nan 8.290 nan 0.000 0.405 28 S N -0.503 115.318 115.700 0.202 0.000 2.359 28 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 28 S C 1.508 176.255 174.600 0.245 0.000 1.035 28 S CA 1.444 59.753 58.200 0.182 0.000 1.018 28 S CB -0.597 62.707 63.200 0.173 0.000 0.876 28 S HN 0.619 nan 8.310 nan 0.000 0.448 29 W N 2.178 123.581 121.300 0.173 0.000 2.338 29 W HA -0.162 4.498 4.660 -0.000 0.000 0.304 29 W C 2.030 178.696 176.519 0.246 0.000 1.212 29 W CA 1.118 58.609 57.345 0.243 0.000 1.264 29 W CB -0.556 29.051 29.460 0.245 0.000 1.142 29 W HN 0.005 nan 8.180 nan 0.000 0.512 30 V N 0.731 120.835 119.914 0.316 0.000 2.295 30 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 30 V C 2.123 178.213 176.094 -0.006 0.000 1.049 30 V CA 2.429 64.793 62.300 0.108 0.000 1.024 30 V CB -0.894 31.040 31.823 0.184 0.000 0.648 30 V HN 0.182 nan 8.190 nan 0.000 0.447 31 E N -0.181 120.038 120.200 0.032 0.000 2.077 31 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 31 E C 2.425 178.977 176.600 -0.080 0.000 0.989 31 E CA 1.167 57.561 56.400 -0.010 0.000 0.800 31 E CB -0.177 29.531 29.700 0.015 0.000 0.746 31 E HN 0.510 nan 8.360 nan 0.000 0.452 32 R N -0.141 120.289 120.500 -0.117 0.000 2.237 32 R HA -0.051 4.289 4.340 -0.000 0.000 0.219 32 R C 1.220 177.218 176.300 -0.503 0.000 1.080 32 R CA 0.791 56.728 56.100 -0.271 0.000 0.995 32 R CB -0.006 30.124 30.300 -0.282 0.000 0.875 32 R HN 0.347 nan 8.270 nan 0.000 0.462 33 H N -0.766 118.083 119.070 -0.367 0.000 2.592 33 H HA 0.076 4.632 4.556 -0.000 0.000 0.279 33 H C 1.355 176.526 175.328 -0.261 0.000 1.089 33 H CA -0.137 55.662 56.048 -0.415 0.000 1.150 33 H CB 0.768 30.049 29.762 -0.802 0.000 1.575 33 H HN 0.269 nan 8.280 nan 0.000 0.547 34 Q N 1.808 121.549 119.800 -0.098 0.000 2.096 34 Q HA -0.124 4.216 4.340 -0.000 0.000 0.208 34 Q C -0.872 175.112 176.000 -0.027 0.000 0.993 34 Q CA 1.896 57.671 55.803 -0.046 0.000 0.862 34 Q CB -0.367 28.348 28.738 -0.038 0.000 0.915 34 Q HN 0.278 nan 8.270 nan 0.000 0.416 35 P HA -0.193 nan 4.420 nan 0.000 0.216 35 P C 1.164 178.467 177.300 0.005 0.000 1.154 35 P CA 1.044 64.128 63.100 -0.026 0.000 0.865 35 P CB -0.098 31.575 31.700 -0.045 0.000 0.789 36 L N -1.343 119.890 121.223 0.016 0.000 2.127 36 L HA 0.013 4.353 4.340 -0.000 0.000 0.203 36 L C 2.107 179.095 176.870 0.196 0.000 1.080 36 L CA 1.533 56.427 54.840 0.089 0.000 0.768 36 L CB -1.414 40.680 42.059 0.059 0.000 0.924 36 L HN -0.133 nan 8.230 nan 0.000 0.444 37 L N -0.561 120.739 121.223 0.128 0.000 2.191 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 37 L C 2.381 179.355 176.870 0.173 0.000 1.103 37 L CA 1.078 56.032 54.840 0.190 0.000 0.769 37 L CB -0.468 41.641 42.059 0.083 0.000 0.908 37 L HN 0.362 nan 8.230 nan 0.000 0.438 38 E N -0.058 120.194 120.200 0.087 0.000 2.267 38 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 38 E C 1.984 178.589 176.600 0.008 0.000 0.998 38 E CA 0.892 57.315 56.400 0.038 0.000 0.830 38 E CB 0.134 29.840 29.700 0.010 0.000 0.751 38 E HN 0.482 nan 8.360 nan 0.000 0.491 39 Q N -0.947 118.845 119.800 -0.014 0.000 2.451 39 Q HA 0.027 4.367 4.340 -0.000 0.000 0.206 39 Q C 0.122 175.922 176.000 -0.334 0.000 0.947 39 Q CA 0.405 56.100 55.803 -0.179 0.000 0.937 39 Q CB 0.404 28.988 28.738 -0.257 0.000 1.025 39 Q HN 0.280 nan 8.270 nan 0.000 0.511 40 H N -1.496 117.588 119.070 0.024 0.000 2.810 40 H HA 0.404 4.960 4.556 -0.000 0.000 0.316 40 H C -0.648 174.663 175.328 -0.027 0.000 1.426 40 H CA -0.943 55.100 56.048 -0.009 0.000 1.413 40 H CB 1.194 30.983 29.762 0.046 0.000 1.874 40 H HN -0.209 nan 8.280 nan 0.000 0.737 41 V N 2.815 122.779 119.914 0.083 0.000 2.370 41 V HA 0.213 4.333 4.120 -0.000 0.000 0.279 41 V C 0.272 176.431 176.094 0.107 0.000 1.029 41 V CA -0.532 61.788 62.300 0.033 0.000 0.870 41 V CB 0.705 32.548 31.823 0.034 0.000 0.984 41 V HN 0.297 nan 8.190 nan 0.000 0.451 42 L N 5.565 126.783 121.223 -0.009 0.000 2.309 42 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 42 L C -0.965 175.824 176.870 -0.136 0.000 1.036 42 L CA -0.549 54.315 54.840 0.040 0.000 0.806 42 L CB 1.151 43.238 42.059 0.047 0.000 1.220 42 L HN 0.508 nan 8.230 nan 0.000 0.429 43 Y N 1.099 121.429 120.300 0.050 0.000 2.545 43 Y HA 0.821 5.371 4.550 -0.000 0.000 0.348 43 Y C 0.084 175.989 175.900 0.009 0.000 1.002 43 Y CA -0.747 57.369 58.100 0.026 0.000 1.039 43 Y CB 2.339 40.810 38.460 0.017 0.000 1.271 43 Y HN 0.666 nan 8.280 nan 0.000 0.467 44 A N 0.140 123.051 122.820 0.151 0.000 2.601 44 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 44 A C -0.669 176.945 177.584 0.050 0.000 1.075 44 A CA -0.696 51.385 52.037 0.074 0.000 0.671 44 A CB 0.547 19.580 19.000 0.055 0.000 1.277 44 A HN 0.701 nan 8.150 nan 0.000 0.417 45 T N -0.695 113.873 114.554 0.023 0.000 2.828 45 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 45 T C 1.612 176.331 174.700 0.032 0.000 1.019 45 T CA 0.219 62.331 62.100 0.020 0.000 1.031 45 T CB 0.790 69.667 68.868 0.016 0.000 1.001 45 T HN 1.828 nan 8.240 nan 0.000 0.531 46 G N 1.318 110.133 108.800 0.026 0.000 2.764 46 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.219 46 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.219 46 G C 1.480 176.399 174.900 0.032 0.000 1.259 46 G CA 1.813 46.928 45.100 0.025 0.000 0.793 46 G HN 0.828 nan 8.290 nan 0.000 0.633 47 T N 0.359 114.937 114.554 0.040 0.000 2.708 47 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 47 T C 2.537 177.270 174.700 0.054 0.000 1.037 47 T CA 1.927 64.054 62.100 0.046 0.000 1.146 47 T CB -0.837 68.065 68.868 0.057 0.000 0.865 47 T HN 0.322 nan 8.240 nan 0.000 0.435 48 T N 1.514 116.108 114.554 0.066 0.000 2.635 48 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 48 T C 2.322 177.054 174.700 0.053 0.000 1.040 48 T CA 1.573 63.714 62.100 0.068 0.000 1.156 48 T CB -1.086 67.825 68.868 0.072 0.000 0.863 48 T HN 0.551 nan 8.240 nan 0.000 0.430 49 G N 1.791 110.618 108.800 0.044 0.000 2.440 49 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 49 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 49 G C 1.634 176.552 174.900 0.029 0.000 1.154 49 G CA 0.720 45.841 45.100 0.035 0.000 0.767 49 G HN 0.449 nan 8.290 nan 0.000 0.552 50 N N 0.219 118.936 118.700 0.028 0.000 2.188 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.184 50 N C 2.342 177.868 175.510 0.027 0.000 1.018 50 N CA 0.729 53.792 53.050 0.023 0.000 0.858 50 N CB -0.117 38.383 38.487 0.021 0.000 0.989 50 N HN 0.291 nan 8.380 nan 0.000 0.426 51 L N 0.860 122.105 121.223 0.036 0.000 2.056 51 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 51 L C 2.301 179.196 176.870 0.041 0.000 1.078 51 L CA 0.810 55.674 54.840 0.040 0.000 0.749 51 L CB -0.382 41.707 42.059 0.050 0.000 0.901 51 L HN 0.091 nan 8.230 nan 0.000 0.433 52 I N -0.042 120.555 120.570 0.045 0.000 2.113 52 I HA -0.320 3.850 4.170 -0.000 0.000 0.238 52 I C 2.864 179.002 176.117 0.034 0.000 1.070 52 I CA 1.819 63.148 61.300 0.048 0.000 1.332 52 I CB -0.326 37.707 38.000 0.054 0.000 1.044 52 I HN 0.351 nan 8.210 nan 0.000 0.402 53 S N 1.162 116.877 115.700 0.025 0.000 2.382 53 S HA -0.231 4.239 4.470 -0.000 0.000 0.228 53 S C 2.422 177.030 174.600 0.014 0.000 1.027 53 S CA 1.357 59.566 58.200 0.015 0.000 0.991 53 S CB -0.900 62.304 63.200 0.006 0.000 0.823 53 S HN 0.468 nan 8.310 nan 0.000 0.469 54 R N 1.157 121.667 120.500 0.017 0.000 2.148 54 R HA 0.419 4.759 4.340 -0.000 0.000 0.227 54 R C 2.499 178.808 176.300 0.016 0.000 1.103 54 R CA 1.659 57.768 56.100 0.015 0.000 0.983 54 R CB -1.625 28.684 30.300 0.017 0.000 0.874 54 R HN 0.788 nan 8.270 nan 0.000 0.451 55 A N -0.052 122.781 122.820 0.022 0.000 1.997 55 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 55 A C 2.346 179.942 177.584 0.019 0.000 1.178 55 A CA 1.752 53.802 52.037 0.022 0.000 0.698 55 A CB 0.017 19.037 19.000 0.032 0.000 0.842 55 A HN 0.625 nan 8.150 nan 0.000 0.458 56 T N -5.613 108.952 114.554 0.019 0.000 3.001 56 T HA 0.406 4.756 4.350 -0.000 0.000 0.251 56 T C 1.452 176.157 174.700 0.008 0.000 1.040 56 T CA 1.175 63.283 62.100 0.014 0.000 0.985 56 T CB 0.299 69.178 68.868 0.019 0.000 1.011 56 T HN 1.603 nan 8.240 nan 0.000 0.509 57 G N 1.648 110.452 108.800 0.007 0.000 2.189 57 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 57 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 57 G C 0.079 174.980 174.900 0.000 0.000 0.975 57 G CA 0.527 45.628 45.100 0.002 0.000 0.644 57 G HN 0.601 nan 8.290 nan 0.000 0.537 58 M N 0.516 120.119 119.600 0.004 0.000 2.226 58 M HA 0.161 4.641 4.480 -0.000 0.000 0.324 58 M C 0.831 177.128 176.300 -0.006 0.000 1.112 58 M CA -0.191 55.110 55.300 0.002 0.000 1.176 58 M CB 0.469 33.077 32.600 0.013 0.000 1.430 58 M HN 0.273 nan 8.290 nan 0.000 0.462 59 N N 1.874 120.564 118.700 -0.016 0.000 2.408 59 N HA 0.307 5.047 4.740 -0.000 0.000 0.257 59 N C -1.942 173.537 175.510 -0.051 0.000 1.064 59 N CA -0.230 52.800 53.050 -0.033 0.000 0.952 59 N CB 0.758 39.220 38.487 -0.041 0.000 1.093 59 N HN 0.309 nan 8.380 nan 0.000 0.490 60 V N 3.649 123.532 119.914 -0.052 0.000 2.487 60 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 60 V C -0.129 175.906 176.094 -0.099 0.000 1.028 60 V CA -1.139 61.118 62.300 -0.071 0.000 0.860 60 V CB 1.605 33.417 31.823 -0.018 0.000 0.991 60 V HN 0.642 nan 8.190 nan 0.000 0.427 61 N N 3.935 122.516 118.700 -0.197 0.000 2.448 61 N HA 0.339 5.079 4.740 -0.000 0.000 0.250 61 N C 0.122 175.614 175.510 -0.031 0.000 1.136 61 N CA 0.040 52.988 53.050 -0.170 0.000 0.953 61 N CB 1.599 39.849 38.487 -0.395 0.000 1.251 61 N HN 0.851 nan 8.380 nan 0.000 0.502 62 A N 3.653 126.470 122.820 -0.005 0.000 2.366 62 A HA 0.480 4.800 4.320 -0.000 0.000 0.272 62 A C 0.770 178.375 177.584 0.036 0.000 1.135 62 A CA -0.369 51.683 52.037 0.024 0.000 0.804 62 A CB 0.643 19.651 19.000 0.014 0.000 1.064 62 A HN 0.521 nan 8.150 nan 0.000 0.499 63 M N 1.643 121.269 119.600 0.043 0.000 2.544 63 M HA 0.456 4.936 4.480 -0.000 0.000 0.239 63 M C 0.043 176.353 176.300 0.017 0.000 1.030 63 M CA -0.503 54.816 55.300 0.033 0.000 1.193 63 M CB -0.226 32.392 32.600 0.031 0.000 1.346 63 M HN 0.499 nan 8.290 nan 0.000 0.651 64 L N 0.540 121.767 121.223 0.007 0.000 2.472 64 L HA 0.138 4.478 4.340 -0.000 0.000 0.260 64 L C 0.928 177.798 176.870 -0.001 0.000 1.209 64 L CA -0.152 54.688 54.840 0.000 0.000 0.817 64 L CB 0.775 42.830 42.059 -0.006 0.000 1.106 64 L HN 0.695 nan 8.230 nan 0.000 0.479 65 S N 0.596 116.292 115.700 -0.005 0.000 2.566 65 S HA 0.061 4.531 4.470 -0.000 0.000 0.280 65 S C 1.261 175.846 174.600 -0.025 0.000 1.343 65 S CA 0.095 58.291 58.200 -0.007 0.000 1.036 65 S CB 1.165 64.355 63.200 -0.018 0.000 0.866 65 S HN 0.753 nan 8.310 nan 0.000 0.526 66 G N 4.264 113.058 108.800 -0.010 0.000 2.491 66 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 66 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 66 G C -1.082 173.726 174.900 -0.154 0.000 1.180 66 G CA 0.911 46.008 45.100 -0.005 0.000 0.774 66 G HN 0.664 nan 8.290 nan 0.000 0.562 67 P HA -0.026 nan 4.420 nan 0.000 0.221 67 P C 1.700 178.904 177.300 -0.159 0.000 1.145 67 P CA 0.995 63.826 63.100 -0.447 0.000 0.795 67 P CB 0.057 31.494 31.700 -0.438 0.000 0.775 68 M N -2.460 117.079 119.600 -0.102 0.000 2.494 68 M HA 0.348 4.828 4.480 -0.000 0.000 0.232 68 M C 1.206 177.488 176.300 -0.029 0.000 1.137 68 M CA 0.659 55.928 55.300 -0.051 0.000 1.012 68 M CB -0.602 31.975 32.600 -0.038 0.000 1.567 68 M HN 0.154 nan 8.290 nan 0.000 0.486 69 G N -0.727 108.058 108.800 -0.025 0.000 2.260 69 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.179 69 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.179 69 G C 1.004 175.898 174.900 -0.009 0.000 1.002 69 G CA 0.009 45.103 45.100 -0.009 0.000 0.677 69 G HN 0.459 nan 8.290 nan 0.000 0.486 70 G N 0.899 109.692 108.800 -0.012 0.000 2.442 70 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 70 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 70 G C 1.229 176.110 174.900 -0.031 0.000 1.141 70 G CA 1.847 46.938 45.100 -0.015 0.000 0.763 70 G HN 0.440 nan 8.290 nan 0.000 0.554 71 D N 0.324 120.715 120.400 -0.014 0.000 2.144 71 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 71 D C 2.647 178.919 176.300 -0.048 0.000 0.978 71 D CA 0.803 54.774 54.000 -0.049 0.000 0.833 71 D CB -0.194 40.623 40.800 0.029 0.000 0.961 71 D HN 0.423 nan 8.370 nan 0.000 0.470 72 Q N 0.101 119.889 119.800 -0.019 0.000 2.245 72 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 72 Q C 2.121 178.095 176.000 -0.043 0.000 0.955 72 Q CA 0.561 56.350 55.803 -0.023 0.000 0.870 72 Q CB 0.037 28.771 28.738 -0.006 0.000 0.945 72 Q HN 0.416 nan 8.270 nan 0.000 0.461 73 Q N -0.035 119.739 119.800 -0.044 0.000 2.079 73 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 73 Q C 2.226 178.176 176.000 -0.084 0.000 0.974 73 Q CA 1.320 57.091 55.803 -0.054 0.000 0.840 73 Q CB 0.084 28.801 28.738 -0.036 0.000 0.898 73 Q HN 0.195 nan 8.270 nan 0.000 0.430 74 V N 0.326 120.184 119.914 -0.093 0.000 2.343 74 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 74 V C 2.233 178.247 176.094 -0.133 0.000 1.051 74 V CA 1.970 64.193 62.300 -0.130 0.000 1.036 74 V CB -1.156 30.578 31.823 -0.148 0.000 0.654 74 V HN 0.533 nan 8.190 nan 0.000 0.451 75 G N -0.349 108.390 108.800 -0.101 0.000 2.440 75 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 75 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 75 G C 1.771 176.612 174.900 -0.098 0.000 1.154 75 G CA 1.118 46.173 45.100 -0.075 0.000 0.767 75 G HN 0.609 nan 8.290 nan 0.000 0.552 76 A N 0.612 123.370 122.820 -0.104 0.000 1.902 76 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 76 A C 2.446 179.912 177.584 -0.197 0.000 1.181 76 A CA 1.307 53.266 52.037 -0.129 0.000 0.623 76 A CB -0.435 18.504 19.000 -0.102 0.000 0.818 76 A HN 0.355 nan 8.150 nan 0.000 0.443 77 L N -0.653 120.449 121.223 -0.203 0.000 2.046 77 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 77 L C 2.512 179.194 176.870 -0.312 0.000 1.077 77 L CA 1.297 55.978 54.840 -0.265 0.000 0.747 77 L CB -0.537 41.343 42.059 -0.299 0.000 0.896 77 L HN 0.395 nan 8.230 nan 0.000 0.432 78 I N -0.255 120.151 120.570 -0.272 0.000 2.179 78 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 78 I C 2.770 178.571 176.117 -0.527 0.000 1.088 78 I CA 1.702 62.832 61.300 -0.284 0.000 1.357 78 I CB -0.278 37.639 38.000 -0.137 0.000 1.051 78 I HN 0.353 nan 8.210 nan 0.000 0.409 79 S N 0.003 115.361 115.700 -0.570 0.000 2.447 79 S HA -0.150 4.320 4.470 -0.000 0.000 0.233 79 S C 1.591 175.589 174.600 -1.005 0.000 1.006 79 S CA 0.922 58.491 58.200 -1.051 0.000 0.957 79 S CB -0.397 62.580 63.200 -0.371 0.000 0.773 79 S HN 0.498 nan 8.310 nan 0.000 0.507 80 E N 0.704 120.542 120.200 -0.604 0.000 2.489 80 E HA 0.287 4.637 4.350 -0.000 0.000 0.193 80 E C 1.121 177.454 176.600 -0.444 0.000 1.057 80 E CA 0.169 56.288 56.400 -0.470 0.000 0.866 80 E CB -0.116 29.395 29.700 -0.315 0.000 0.916 80 E HN 0.708 nan 8.360 nan 0.000 0.500 81 G N 1.941 110.437 108.800 -0.507 0.000 2.143 81 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 81 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 81 G C 0.737 175.461 174.900 -0.293 0.000 0.991 81 G CA 0.537 45.419 45.100 -0.364 0.000 0.689 81 G HN 0.259 nan 8.290 nan 0.000 0.522 82 K N -0.734 119.464 120.400 -0.337 0.000 2.374 82 K HA 0.347 4.667 4.320 -0.000 0.000 0.196 82 K C 0.540 176.877 176.600 -0.438 0.000 1.023 82 K CA 0.161 56.207 56.287 -0.402 0.000 1.103 82 K CB 0.743 33.010 32.500 -0.388 0.000 0.848 82 K HN 0.346 nan 8.250 nan 0.000 0.528 83 I N 1.319 121.704 120.570 -0.308 0.000 2.498 83 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 83 I C -0.002 176.058 176.117 -0.095 0.000 1.032 83 I CA -0.228 60.940 61.300 -0.220 0.000 1.073 83 I CB 1.910 39.762 38.000 -0.246 0.000 1.251 83 I HN -0.009 nan 8.210 nan 0.000 0.426 84 D N 4.090 124.486 120.400 -0.006 0.000 2.423 84 D HA 0.148 4.788 4.640 -0.000 0.000 0.212 84 D C 0.161 176.462 176.300 0.001 0.000 1.060 84 D CA 0.784 54.784 54.000 0.001 0.000 0.872 84 D CB 1.832 42.640 40.800 0.013 0.000 1.012 84 D HN 0.157 nan 8.370 nan 0.000 0.503 85 V N 1.594 121.517 119.914 0.015 0.000 2.808 85 V HA 0.329 4.449 4.120 -0.000 0.000 0.308 85 V C -1.274 174.854 176.094 0.056 0.000 1.099 85 V CA -0.966 61.365 62.300 0.053 0.000 0.920 85 V CB 3.025 34.901 31.823 0.088 0.000 1.014 85 V HN -0.066 nan 8.190 nan 0.000 0.425 86 L N 5.845 127.106 121.223 0.062 0.000 2.349 86 L HA 0.689 5.029 4.340 -0.000 0.000 0.278 86 L C -1.034 175.867 176.870 0.053 0.000 0.996 86 L CA -0.090 54.777 54.840 0.044 0.000 0.825 86 L CB 1.473 43.557 42.059 0.042 0.000 1.243 86 L HN 0.483 nan 8.230 nan 0.000 0.412 87 I N 6.477 127.042 120.570 -0.008 0.000 2.371 87 I HA 0.270 4.439 4.170 -0.000 0.000 0.282 87 I C -0.847 175.237 176.117 -0.055 0.000 1.031 87 I CA -0.089 61.135 61.300 -0.126 0.000 1.180 87 I CB 0.527 38.305 38.000 -0.370 0.000 1.336 87 I HN 0.611 nan 8.210 nan 0.000 0.467 88 F N 6.583 126.493 119.950 -0.067 0.000 2.359 88 F HA 0.449 4.976 4.527 -0.000 0.000 0.369 88 F C -0.591 175.357 175.800 0.246 0.000 1.084 88 F CA -0.732 57.286 58.000 0.029 0.000 1.096 88 F CB 0.834 39.880 39.000 0.077 0.000 1.335 88 F HN 0.255 nan 8.300 nan 0.000 0.457 89 F N 7.225 127.259 119.950 0.140 0.000 2.451 89 F HA 0.104 4.631 4.527 -0.000 0.000 0.356 89 F C 0.241 175.896 175.800 -0.242 0.000 1.178 89 F CA -0.901 57.027 58.000 -0.121 0.000 1.210 89 F CB 0.179 39.127 39.000 -0.087 0.000 1.504 89 F HN 0.456 nan 8.300 nan 0.000 0.598 90 W N 2.443 123.416 121.300 -0.544 0.000 2.303 90 W HA 0.284 4.944 4.660 -0.000 0.000 0.334 90 W C -0.616 175.755 176.519 -0.248 0.000 1.197 90 W CA -1.032 55.800 57.345 -0.856 0.000 1.262 90 W CB 0.453 29.167 29.460 -1.244 0.000 1.153 90 W HN 0.240 nan 8.180 nan 0.000 0.596 91 D N 4.037 124.591 120.400 0.257 0.000 2.352 91 D HA 0.148 4.788 4.640 -0.000 0.000 0.245 91 D C -1.286 174.982 176.300 -0.055 0.000 1.224 91 D CA -2.278 51.755 54.000 0.055 0.000 0.879 91 D CB 1.361 42.264 40.800 0.173 0.000 1.057 91 D HN 0.110 nan 8.370 nan 0.000 0.491 92 P HA 0.071 nan 4.420 nan 0.000 0.249 92 P C 0.675 177.897 177.300 -0.129 0.000 1.229 92 P CA 0.244 63.119 63.100 -0.375 0.000 0.788 92 P CB 0.361 31.659 31.700 -0.670 0.000 1.072 93 L N -1.271 119.880 121.223 -0.119 0.000 3.122 93 L HA 0.361 4.701 4.340 -0.000 0.000 0.274 93 L C 0.047 176.858 176.870 -0.098 0.000 1.222 93 L CA 0.027 54.811 54.840 -0.093 0.000 1.028 93 L CB 0.027 42.024 42.059 -0.104 0.000 1.386 93 L HN -0.125 nan 8.230 nan 0.000 0.578 94 N N 0.729 119.381 118.700 -0.080 0.000 2.324 94 N HA 0.450 5.190 4.740 -0.000 0.000 0.285 94 N C -0.914 174.573 175.510 -0.039 0.000 1.076 94 N CA -0.262 52.725 53.050 -0.106 0.000 0.864 94 N CB 2.701 41.037 38.487 -0.252 0.000 1.632 94 N HN -0.048 nan 8.380 nan 0.000 0.478 95 A N 1.384 124.183 122.820 -0.034 0.000 2.362 95 A HA 0.517 4.837 4.320 -0.000 0.000 0.276 95 A C 0.349 177.912 177.584 -0.036 0.000 1.153 95 A CA -0.438 51.588 52.037 -0.018 0.000 0.813 95 A CB -0.009 18.985 19.000 -0.010 0.000 1.081 95 A HN 0.388 nan 8.150 nan 0.000 0.507 96 V N 1.635 121.511 119.914 -0.062 0.000 2.547 96 V HA 0.526 4.646 4.120 -0.000 0.000 0.299 96 V C -1.612 174.475 176.094 -0.012 0.000 1.040 96 V CA -1.659 60.592 62.300 -0.082 0.000 0.913 96 V CB 1.265 32.892 31.823 -0.327 0.000 0.992 96 V HN 0.712 nan 8.190 nan 0.000 0.449 97 P HA -0.161 nan 4.420 nan 0.000 0.218 97 P C 0.767 178.157 177.300 0.149 0.000 1.148 97 P CA 1.579 64.745 63.100 0.111 0.000 0.822 97 P CB -0.210 31.557 31.700 0.111 0.000 0.784 98 H N -1.223 117.849 119.070 0.003 0.000 2.704 98 H HA 0.238 4.794 4.556 -0.000 0.000 0.315 98 H C 0.785 176.135 175.328 0.036 0.000 1.117 98 H CA -0.349 55.713 56.048 0.023 0.000 1.129 98 H CB -0.937 28.848 29.762 0.040 0.000 1.439 98 H HN 0.047 nan 8.280 nan 0.000 0.528 99 D N 2.257 122.597 120.400 -0.099 0.000 2.133 99 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 99 D C -0.498 175.757 176.300 -0.074 0.000 0.997 99 D CA 1.056 54.983 54.000 -0.123 0.000 0.840 99 D CB -0.356 40.394 40.800 -0.083 0.000 0.947 99 D HN 0.310 nan 8.370 nan 0.000 0.452 100 P HA -0.095 nan 4.420 nan 0.000 0.217 100 P C 0.645 177.947 177.300 0.004 0.000 1.150 100 P CA 1.375 64.467 63.100 -0.013 0.000 0.832 100 P CB -0.047 31.657 31.700 0.007 0.000 0.787 101 D N -0.363 120.064 120.400 0.044 0.000 2.117 101 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 101 D C 2.075 178.418 176.300 0.072 0.000 0.987 101 D CA 0.802 54.848 54.000 0.076 0.000 0.829 101 D CB -0.991 39.907 40.800 0.163 0.000 0.961 101 D HN -0.034 nan 8.370 nan 0.000 0.460 102 V N 0.498 120.446 119.914 0.057 0.000 2.255 102 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 102 V C 2.173 178.253 176.094 -0.023 0.000 1.051 102 V CA 1.642 64.000 62.300 0.096 0.000 1.018 102 V CB -0.347 31.453 31.823 -0.039 0.000 0.641 102 V HN 0.059 nan 8.190 nan 0.000 0.445 103 K N 0.438 120.768 120.400 -0.116 0.000 2.147 103 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 103 K C 2.146 178.710 176.600 -0.060 0.000 1.049 103 K CA 1.417 57.621 56.287 -0.137 0.000 0.936 103 K CB -0.836 31.585 32.500 -0.131 0.000 0.722 103 K HN 0.480 nan 8.250 nan 0.000 0.446 104 A N 0.450 123.256 122.820 -0.023 0.000 1.898 104 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 104 A C 2.044 179.634 177.584 0.011 0.000 1.181 104 A CA 1.245 53.280 52.037 -0.003 0.000 0.620 104 A CB -0.581 18.424 19.000 0.008 0.000 0.819 104 A HN 0.248 nan 8.150 nan 0.000 0.442 105 L N -0.121 121.117 121.223 0.024 0.000 2.017 105 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 105 L C 2.213 179.114 176.870 0.051 0.000 1.073 105 L CA 1.721 56.576 54.840 0.024 0.000 0.745 105 L CB -0.604 41.452 42.059 -0.005 0.000 0.894 105 L HN 0.389 nan 8.230 nan 0.000 0.432 106 L N -0.783 120.477 121.223 0.062 0.000 2.141 106 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 106 L C 2.772 179.652 176.870 0.016 0.000 1.094 106 L CA 1.182 56.050 54.840 0.047 0.000 0.763 106 L CB -0.537 41.498 42.059 -0.039 0.000 0.908 106 L HN 0.324 nan 8.230 nan 0.000 0.437 107 R N 0.475 120.973 120.500 -0.003 0.000 2.075 107 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 107 R C 2.315 178.618 176.300 0.005 0.000 1.126 107 R CA 1.170 57.262 56.100 -0.012 0.000 0.963 107 R CB -0.083 30.204 30.300 -0.022 0.000 0.858 107 R HN 0.327 nan 8.270 nan 0.000 0.435 108 L N 0.171 121.420 121.223 0.042 0.000 2.056 108 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 108 L C 2.580 179.547 176.870 0.161 0.000 1.078 108 L CA 1.226 56.135 54.840 0.115 0.000 0.749 108 L CB -0.475 41.671 42.059 0.146 0.000 0.901 108 L HN 0.321 nan 8.230 nan 0.000 0.433 109 A N -0.716 122.171 122.820 0.111 0.000 1.972 109 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 109 A C 2.270 179.908 177.584 0.090 0.000 1.169 109 A CA 2.196 54.301 52.037 0.113 0.000 0.635 109 A CB -0.685 18.368 19.000 0.089 0.000 0.810 109 A HN 0.395 nan 8.150 nan 0.000 0.446 110 T N -0.608 113.972 114.554 0.044 0.000 2.770 110 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 110 T C 1.896 176.571 174.700 -0.041 0.000 1.039 110 T CA 1.394 63.498 62.100 0.007 0.000 1.142 110 T CB -0.367 68.495 68.868 -0.011 0.000 0.868 110 T HN 0.146 nan 8.240 nan 0.000 0.435 111 V N -0.079 119.774 119.914 -0.102 0.000 2.287 111 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 111 V C 1.819 177.679 176.094 -0.389 0.000 1.053 111 V CA 1.398 63.524 62.300 -0.290 0.000 1.027 111 V CB -0.636 30.931 31.823 -0.427 0.000 0.646 111 V HN 0.634 nan 8.190 nan 0.000 0.447 112 W N -0.481 120.793 121.300 -0.043 0.000 3.292 112 W HA 0.222 4.882 4.660 -0.000 0.000 0.263 112 W C 1.201 177.705 176.519 -0.026 0.000 1.318 112 W CA 0.242 57.562 57.345 -0.043 0.000 1.663 112 W CB -0.442 28.983 29.460 -0.058 0.000 1.114 112 W HN 0.364 nan 8.180 nan 0.000 0.706 113 N N 1.408 120.175 118.700 0.111 0.000 2.725 113 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 113 N C -0.632 174.940 175.510 0.102 0.000 1.031 113 N CA 1.172 54.272 53.050 0.084 0.000 0.720 113 N CB -1.468 37.054 38.487 0.059 0.000 0.930 113 N HN 0.390 nan 8.380 nan 0.000 0.543 114 I N -2.994 117.640 120.570 0.108 0.000 2.607 114 I HA 0.731 4.901 4.170 -0.000 0.000 0.305 114 I C -2.061 174.106 176.117 0.083 0.000 0.995 114 I CA -2.498 58.854 61.300 0.087 0.000 1.148 114 I CB 1.571 39.615 38.000 0.074 0.000 1.323 114 I HN -0.160 nan 8.210 nan 0.000 0.461 115 P HA 0.154 nan 4.420 nan 0.000 0.264 115 P C -0.962 176.401 177.300 0.104 0.000 1.193 115 P CA 0.028 63.190 63.100 0.104 0.000 0.763 115 P CB 0.666 32.447 31.700 0.135 0.000 0.810 116 V N 2.507 122.481 119.914 0.101 0.000 2.709 116 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 116 V C -0.153 176.003 176.094 0.104 0.000 1.062 116 V CA -0.911 61.453 62.300 0.106 0.000 0.901 116 V CB 1.978 33.866 31.823 0.109 0.000 1.003 116 V HN 0.606 nan 8.190 nan 0.000 0.425 117 A N 2.109 124.994 122.820 0.108 0.000 2.330 117 A HA 0.727 5.047 4.320 -0.000 0.000 0.313 117 A C 0.474 178.162 177.584 0.174 0.000 1.124 117 A CA 0.109 52.206 52.037 0.100 0.000 0.774 117 A CB 1.579 20.609 19.000 0.050 0.000 1.198 117 A HN 1.046 nan 8.150 nan 0.000 0.465 118 T N -1.397 113.237 114.554 0.134 0.000 3.044 118 T HA 0.263 4.613 4.350 -0.000 0.000 0.260 118 T C 0.198 174.827 174.700 -0.117 0.000 1.019 118 T CA 0.269 62.450 62.100 0.135 0.000 0.921 118 T CB -0.623 68.353 68.868 0.180 0.000 1.053 118 T HN 0.829 nan 8.240 nan 0.000 0.533 119 N N -0.849 117.725 118.700 -0.210 0.000 2.732 119 N HA 0.386 5.125 4.740 -0.000 0.000 0.259 119 N C 0.490 175.679 175.510 -0.536 0.000 1.402 119 N CA -0.924 51.769 53.050 -0.594 0.000 0.829 119 N CB 1.145 39.388 38.487 -0.406 0.000 1.495 119 N HN -0.185 nan 8.380 nan 0.000 0.511 120 V N 0.138 119.647 119.914 -0.674 0.000 2.332 120 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 120 V C 2.456 178.521 176.094 -0.048 0.000 1.055 120 V CA 2.699 64.815 62.300 -0.306 0.000 1.038 120 V CB -1.393 30.328 31.823 -0.168 0.000 0.651 120 V HN 0.873 nan 8.190 nan 0.000 0.450 121 A N -0.108 122.683 122.820 -0.048 0.000 1.908 121 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 121 A C 2.397 180.056 177.584 0.125 0.000 1.181 121 A CA 2.709 54.790 52.037 0.072 0.000 0.627 121 A CB -1.021 17.970 19.000 -0.015 0.000 0.818 121 A HN 0.524 nan 8.150 nan 0.000 0.445 122 T N 0.065 114.621 114.554 0.003 0.000 2.857 122 T HA 0.096 4.446 4.350 -0.000 0.000 0.266 122 T C 2.197 176.964 174.700 0.111 0.000 1.048 122 T CA 1.281 63.400 62.100 0.032 0.000 1.139 122 T CB -0.380 68.478 68.868 -0.015 0.000 0.874 122 T HN 0.595 nan 8.240 nan 0.000 0.455 123 A N 2.045 124.891 122.820 0.043 0.000 1.902 123 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 123 A C 2.127 179.845 177.584 0.224 0.000 1.181 123 A CA 1.666 53.689 52.037 -0.023 0.000 0.623 123 A CB -0.631 18.059 19.000 -0.517 0.000 0.818 123 A HN 0.305 nan 8.150 nan 0.000 0.443 124 D N -1.015 119.579 120.400 0.322 0.000 2.117 124 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 124 D C 1.561 177.982 176.300 0.202 0.000 0.987 124 D CA 1.027 55.227 54.000 0.333 0.000 0.829 124 D CB -0.394 40.610 40.800 0.340 0.000 0.961 124 D HN 0.431 nan 8.370 nan 0.000 0.460 125 F N 0.660 120.656 119.950 0.075 0.000 2.171 125 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 125 F C 2.354 178.180 175.800 0.043 0.000 1.090 125 F CA 0.582 58.612 58.000 0.049 0.000 1.293 125 F CB -0.235 38.788 39.000 0.039 0.000 1.013 125 F HN -0.048 nan 8.300 nan 0.000 0.486 126 I N -0.634 120.072 120.570 0.228 0.000 2.233 126 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 126 I C 2.436 178.566 176.117 0.021 0.000 1.093 126 I CA 1.206 62.610 61.300 0.173 0.000 1.380 126 I CB -0.315 37.803 38.000 0.195 0.000 1.067 126 I HN 0.035 nan 8.210 nan 0.000 0.413 127 I N 0.289 120.746 120.570 -0.188 0.000 2.614 127 I HA -0.274 3.896 4.170 -0.000 0.000 0.258 127 I C 1.955 177.856 176.117 -0.358 0.000 1.189 127 I CA 1.352 62.241 61.300 -0.684 0.000 1.462 127 I CB 0.026 37.697 38.000 -0.548 0.000 1.092 127 I HN 0.345 nan 8.210 nan 0.000 0.442 128 Q N -0.526 119.196 119.800 -0.131 0.000 2.392 128 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 128 Q C 0.819 176.797 176.000 -0.036 0.000 0.917 128 Q CA -0.174 55.581 55.803 -0.079 0.000 0.939 128 Q CB 0.502 29.177 28.738 -0.104 0.000 1.063 128 Q HN 0.247 nan 8.270 nan 0.000 0.516 129 S N 1.429 117.138 115.700 0.014 0.000 2.549 129 S HA 0.052 4.522 4.470 -0.000 0.000 0.283 129 S C -1.411 173.234 174.600 0.075 0.000 1.320 129 S CA -1.458 56.770 58.200 0.047 0.000 1.058 129 S CB 0.684 63.950 63.200 0.109 0.000 0.882 129 S HN 0.087 nan 8.310 nan 0.000 0.498 130 P HA -0.188 nan 4.420 nan 0.000 0.215 130 P C 0.405 177.802 177.300 0.162 0.000 1.163 130 P CA 1.772 64.878 63.100 0.010 0.000 0.894 130 P CB -0.297 31.321 31.700 -0.137 0.000 0.791 131 H N -2.865 116.283 119.070 0.129 0.000 2.556 131 H HA 0.082 4.638 4.556 -0.000 0.000 0.273 131 H C 1.529 176.941 175.328 0.140 0.000 1.030 131 H CA -0.492 55.625 56.048 0.115 0.000 1.156 131 H CB -0.711 29.100 29.762 0.082 0.000 1.326 131 H HN 0.078 nan 8.280 nan 0.000 0.609 132 F N 1.527 121.570 119.950 0.154 0.000 2.365 132 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 132 F C 1.287 177.176 175.800 0.149 0.000 1.090 132 F CA 1.013 59.078 58.000 0.109 0.000 1.408 132 F CB 0.246 39.287 39.000 0.068 0.000 1.060 132 F HN 0.174 nan 8.300 nan 0.000 0.534 133 N N -0.320 118.549 118.700 0.283 0.000 2.184 133 N HA 0.049 4.789 4.740 -0.000 0.000 0.206 133 N C -0.692 174.890 175.510 0.121 0.000 1.151 133 N CA 0.118 53.308 53.050 0.233 0.000 0.878 133 N CB 0.329 38.963 38.487 0.246 0.000 1.014 133 N HN 0.218 nan 8.380 nan 0.000 0.512 134 D N 0.653 121.116 120.400 0.106 0.000 2.326 134 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 134 D C -0.048 176.248 176.300 -0.007 0.000 1.001 134 D CA -0.508 53.516 54.000 0.039 0.000 0.961 134 D CB 1.500 42.309 40.800 0.015 0.000 1.183 134 D HN -0.022 nan 8.370 nan 0.000 0.502 135 A N 0.351 123.151 122.820 -0.035 0.000 2.409 135 A HA 0.530 4.850 4.320 -0.000 0.000 0.262 135 A C -0.073 177.470 177.584 -0.068 0.000 1.113 135 A CA -0.384 51.630 52.037 -0.038 0.000 0.790 135 A CB 0.118 19.100 19.000 -0.030 0.000 1.046 135 A HN 0.354 nan 8.150 nan 0.000 0.496 136 V N 0.426 120.315 119.914 -0.042 0.000 2.709 136 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 136 V C -1.070 175.019 176.094 -0.007 0.000 1.062 136 V CA -1.169 61.107 62.300 -0.040 0.000 0.901 136 V CB 1.935 33.766 31.823 0.012 0.000 1.003 136 V HN 0.694 nan 8.190 nan 0.000 0.425 137 D N 3.988 124.385 120.400 -0.004 0.000 2.295 137 D HA 0.600 5.240 4.640 -0.000 0.000 0.248 137 D C -0.035 176.285 176.300 0.033 0.000 1.154 137 D CA 0.191 54.199 54.000 0.014 0.000 0.857 137 D CB 1.477 42.283 40.800 0.010 0.000 1.117 137 D HN 0.818 nan 8.370 nan 0.000 0.468 138 I N -1.145 119.451 120.570 0.042 0.000 2.562 138 I HA 0.469 4.638 4.170 -0.000 0.000 0.301 138 I C -0.585 175.567 176.117 0.057 0.000 1.003 138 I CA -1.105 60.228 61.300 0.054 0.000 1.127 138 I CB 1.660 39.699 38.000 0.064 0.000 1.304 138 I HN -0.029 nan 8.210 nan 0.000 0.446 139 L N 5.767 127.020 121.223 0.052 0.000 2.290 139 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 139 L C -0.156 176.747 176.870 0.054 0.000 1.078 139 L CA -0.473 54.395 54.840 0.046 0.000 0.815 139 L CB 1.140 43.217 42.059 0.029 0.000 1.162 139 L HN 0.641 nan 8.230 nan 0.000 0.435 140 I N 1.903 122.515 120.570 0.071 0.000 2.934 140 I HA 0.643 4.813 4.170 -0.000 0.000 0.306 140 I C -2.625 173.505 176.117 0.021 0.000 1.110 140 I CA -2.736 58.617 61.300 0.090 0.000 1.019 140 I CB 2.227 40.388 38.000 0.268 0.000 1.227 140 I HN 0.267 nan 8.210 nan 0.000 0.434 141 P HA 0.015 nan 4.420 nan 0.000 0.268 141 P C -1.009 176.307 177.300 0.026 0.000 1.205 141 P CA 0.189 63.203 63.100 -0.144 0.000 0.771 141 P CB 0.567 32.026 31.700 -0.401 0.000 0.858 142 D N 2.037 122.472 120.400 0.059 0.000 2.422 142 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 142 D C 0.839 177.245 176.300 0.176 0.000 1.190 142 D CA -0.377 53.699 54.000 0.126 0.000 0.905 142 D CB -0.366 40.485 40.800 0.084 0.000 1.034 142 D HN 0.268 nan 8.370 nan 0.000 0.507 143 Y N 3.685 124.069 120.300 0.140 0.000 2.181 143 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 143 Y C 2.421 178.449 175.900 0.214 0.000 1.146 143 Y CA 2.885 61.097 58.100 0.187 0.000 1.164 143 Y CB -0.430 38.173 38.460 0.238 0.000 0.982 143 Y HN 0.495 nan 8.280 nan 0.000 0.515 144 Q N 0.342 120.211 119.800 0.115 0.000 2.061 144 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 144 Q C 2.403 178.373 176.000 -0.050 0.000 0.984 144 Q CA 3.168 58.977 55.803 0.010 0.000 0.846 144 Q CB -1.566 27.216 28.738 0.074 0.000 0.902 144 Q HN 0.645 nan 8.270 nan 0.000 0.421 145 R N -0.519 119.984 120.500 0.005 0.000 2.096 145 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 145 R C 2.168 178.449 176.300 -0.032 0.000 1.127 145 R CA 1.896 57.992 56.100 -0.007 0.000 0.968 145 R CB -1.610 28.703 30.300 0.023 0.000 0.861 145 R HN 0.930 nan 8.270 nan 0.000 0.440 146 Y N 0.475 120.684 120.300 -0.153 0.000 2.145 146 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 146 Y C 2.132 177.889 175.900 -0.238 0.000 1.145 146 Y CA 1.918 59.915 58.100 -0.172 0.000 1.148 146 Y CB -0.322 38.047 38.460 -0.152 0.000 0.981 146 Y HN 0.199 nan 8.280 nan 0.000 0.507 147 L N 0.999 121.994 121.223 -0.380 0.000 2.056 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 147 L C 2.518 179.216 176.870 -0.286 0.000 1.078 147 L CA 2.054 56.634 54.840 -0.433 0.000 0.749 147 L CB -1.363 40.419 42.059 -0.462 0.000 0.901 147 L HN 0.306 nan 8.230 nan 0.000 0.433 148 A N -0.941 121.759 122.820 -0.201 0.000 1.978 148 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 148 A C 1.957 179.457 177.584 -0.141 0.000 1.170 148 A CA 2.072 54.030 52.037 -0.130 0.000 0.636 148 A CB -0.807 18.142 19.000 -0.084 0.000 0.810 148 A HN 0.533 nan 8.150 nan 0.000 0.448 149 D N -0.957 119.331 120.400 -0.188 0.000 2.194 149 D HA -0.039 4.601 4.640 -0.000 0.000 0.204 149 D C 2.251 178.430 176.300 -0.201 0.000 0.964 149 D CA 0.681 54.576 54.000 -0.176 0.000 0.846 149 D CB -0.130 40.561 40.800 -0.183 0.000 0.962 149 D HN 0.359 nan 8.370 nan 0.000 0.490 150 R N -0.208 120.120 120.500 -0.286 0.000 2.153 150 R HA 0.027 4.367 4.340 -0.000 0.000 0.218 150 R C 1.197 177.409 176.300 -0.148 0.000 1.072 150 R CA 0.393 56.346 56.100 -0.245 0.000 0.990 150 R CB -0.117 29.987 30.300 -0.327 0.000 0.889 150 R HN 0.183 nan 8.270 nan 0.000 0.452 151 L N 1.275 122.417 121.223 -0.134 0.000 2.591 151 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 151 L C 1.279 178.108 176.870 -0.068 0.000 1.133 151 L CA 0.656 55.445 54.840 -0.085 0.000 0.880 151 L CB -0.993 41.023 42.059 -0.073 0.000 1.033 151 L HN 0.047 nan 8.230 nan 0.000 0.450 152 K N 0.000 120.354 120.400 -0.077 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 152 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543