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 1qxd_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.001 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 L N 4.084 125.315 121.223 0.013 0.000 2.289 2 L HA 0.705 5.045 4.340 -0.000 0.000 0.285 2 L C 0.840 177.716 176.870 0.011 0.000 1.049 2 L CA 0.496 55.351 54.840 0.025 0.000 0.804 2 L CB 1.930 44.020 42.059 0.051 0.000 1.195 2 L HN 0.934 nan 8.230 nan 0.000 0.428 3 S N 3.454 119.158 115.700 0.007 0.000 2.603 3 S HA 0.376 4.846 4.470 -0.000 0.000 0.268 3 S C -1.871 172.728 174.600 -0.001 0.000 1.317 3 S CA -0.969 57.231 58.200 0.000 0.000 1.012 3 S CB 0.776 63.974 63.200 -0.003 0.000 0.926 3 S HN 0.505 nan 8.310 nan 0.000 0.539 4 P HA -0.130 nan 4.420 nan 0.000 0.217 4 P C 1.517 178.813 177.300 -0.008 0.000 1.151 4 P CA 2.037 65.133 63.100 -0.006 0.000 0.849 4 P CB -0.203 31.493 31.700 -0.007 0.000 0.787 5 A N -0.397 122.419 122.820 -0.007 0.000 1.898 5 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 5 A C 2.060 179.639 177.584 -0.008 0.000 1.181 5 A CA 1.920 53.952 52.037 -0.008 0.000 0.620 5 A CB -1.316 17.679 19.000 -0.008 0.000 0.819 5 A HN 0.094 nan 8.150 nan 0.000 0.442 6 D N 0.075 120.473 120.400 -0.003 0.000 2.097 6 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 6 D C 1.941 178.232 176.300 -0.015 0.000 0.989 6 D CA 1.491 55.492 54.000 0.002 0.000 0.827 6 D CB -0.271 40.541 40.800 0.021 0.000 0.966 6 D HN 0.518 nan 8.370 nan 0.000 0.456 7 K N 0.176 120.565 120.400 -0.018 0.000 2.057 7 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 7 K C 2.223 178.794 176.600 -0.047 0.000 1.049 7 K CA 1.118 57.380 56.287 -0.042 0.000 0.931 7 K CB -0.380 32.105 32.500 -0.025 0.000 0.714 7 K HN 0.036 nan 8.250 nan 0.000 0.440 8 T N 1.394 115.933 114.554 -0.026 0.000 2.746 8 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 8 T C 1.641 176.332 174.700 -0.015 0.000 1.039 8 T CA 1.423 63.513 62.100 -0.018 0.000 1.142 8 T CB -0.313 68.549 68.868 -0.010 0.000 0.866 8 T HN 0.338 nan 8.240 nan 0.000 0.444 9 N N 0.192 118.883 118.700 -0.015 0.000 2.084 9 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 9 N C 1.897 177.402 175.510 -0.008 0.000 1.030 9 N CA 1.063 54.110 53.050 -0.005 0.000 0.849 9 N CB -0.114 38.371 38.487 -0.004 0.000 1.012 9 N HN 0.124 nan 8.380 nan 0.000 0.423 10 V N 1.742 121.618 119.914 -0.063 0.000 2.295 10 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 10 V C 2.050 178.089 176.094 -0.092 0.000 1.049 10 V CA 1.629 63.835 62.300 -0.157 0.000 1.024 10 V CB -0.406 31.163 31.823 -0.424 0.000 0.648 10 V HN 0.282 nan 8.190 nan 0.000 0.447 11 K N 0.177 120.533 120.400 -0.073 0.000 2.057 11 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 11 K C 2.324 178.964 176.600 0.067 0.000 1.049 11 K CA 1.461 57.748 56.287 0.001 0.000 0.931 11 K CB -0.413 32.076 32.500 -0.017 0.000 0.714 11 K HN 0.482 nan 8.250 nan 0.000 0.440 12 A N 1.590 124.437 122.820 0.045 0.000 1.858 12 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 12 A C 2.400 180.038 177.584 0.090 0.000 1.190 12 A CA 1.893 53.963 52.037 0.055 0.000 0.617 12 A CB -0.765 18.257 19.000 0.037 0.000 0.827 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 A N -1.843 121.050 122.820 0.120 0.000 1.930 13 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 13 A C 2.138 179.860 177.584 0.231 0.000 1.175 13 A CA 1.230 53.371 52.037 0.173 0.000 0.627 13 A CB -0.890 18.236 19.000 0.209 0.000 0.815 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.589 121.892 121.300 0.005 0.000 2.425 14 W HA -0.112 4.548 4.660 -0.001 0.000 0.277 14 W C 2.020 178.549 176.519 0.017 0.000 1.231 14 W CA 1.012 58.363 57.345 0.009 0.000 1.248 14 W CB -0.066 29.360 29.460 -0.058 0.000 1.117 14 W HN 0.429 nan 8.180 nan 0.000 0.568 15 G N 0.747 109.588 108.800 0.069 0.000 2.394 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 15 G C 1.547 176.413 174.900 -0.058 0.000 1.176 15 G CA 0.638 45.728 45.100 -0.018 0.000 0.786 15 G HN 0.005 nan 8.290 nan 0.000 0.533 16 K N 0.575 120.974 120.400 -0.001 0.000 2.113 16 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 16 K C 2.542 179.136 176.600 -0.010 0.000 1.047 16 K CA 0.816 57.113 56.287 0.017 0.000 0.928 16 K CB -0.956 31.584 32.500 0.065 0.000 0.716 16 K HN 0.290 nan 8.250 nan 0.000 0.446 17 V N 0.646 120.504 119.914 -0.093 0.000 2.407 17 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 17 V C 1.847 177.770 176.094 -0.284 0.000 1.055 17 V CA 1.508 63.701 62.300 -0.177 0.000 1.049 17 V CB -1.337 30.176 31.823 -0.517 0.000 0.662 17 V HN 0.582 nan 8.190 nan 0.000 0.455 18 G N 0.424 109.027 108.800 -0.327 0.000 2.661 18 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.327 18 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.327 18 G C 1.192 175.878 174.900 -0.357 0.000 1.320 18 G CA 0.908 45.840 45.100 -0.280 0.000 0.997 18 G HN 1.087 nan 8.290 nan 0.000 0.543 19 A N -1.532 121.080 122.820 -0.346 0.000 2.131 19 A HA -0.046 4.273 4.320 -0.000 0.000 0.220 19 A C 1.836 179.098 177.584 -0.537 0.000 1.158 19 A CA 2.218 54.007 52.037 -0.413 0.000 0.665 19 A CB -0.573 18.171 19.000 -0.426 0.000 0.795 19 A HN 0.735 nan 8.150 nan 0.000 0.460 20 H N -0.754 118.017 119.070 -0.498 0.000 2.547 20 H HA 0.258 4.813 4.556 -0.000 0.000 0.266 20 H C 2.260 176.952 175.328 -1.060 0.000 0.988 20 H CA 0.590 56.145 56.048 -0.822 0.000 1.147 20 H CB -0.265 28.831 29.762 -1.109 0.000 1.365 20 H HN 0.573 nan 8.280 nan 0.000 0.589 21 A N 1.072 123.514 122.820 -0.630 0.000 1.859 21 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 21 A C 2.820 180.295 177.584 -0.181 0.000 1.198 21 A CA 1.877 53.646 52.037 -0.447 0.000 0.629 21 A CB -1.264 17.526 19.000 -0.350 0.000 0.830 21 A HN 0.457 nan 8.150 nan 0.000 0.446 22 G N -0.758 107.959 108.800 -0.138 0.000 2.469 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 22 G C 1.422 176.299 174.900 -0.039 0.000 1.150 22 G CA 1.213 46.285 45.100 -0.046 0.000 0.763 22 G HN 0.685 nan 8.290 nan 0.000 0.561 23 E N -0.449 119.679 120.200 -0.120 0.000 2.038 23 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 23 E C 2.350 178.995 176.600 0.075 0.000 1.000 23 E CA 1.339 57.709 56.400 -0.049 0.000 0.803 23 E CB -0.261 29.378 29.700 -0.100 0.000 0.750 23 E HN 0.518 nan 8.360 nan 0.000 0.448 24 Y N 0.188 120.421 120.300 -0.112 0.000 2.181 24 Y HA -0.092 4.457 4.550 -0.001 0.000 0.288 24 Y C 2.554 178.447 175.900 -0.012 0.000 1.146 24 Y CA 1.041 59.071 58.100 -0.116 0.000 1.164 24 Y CB -1.379 37.000 38.460 -0.134 0.000 0.982 24 Y HN 0.098 nan 8.280 nan 0.000 0.515 25 G N -0.458 108.459 108.800 0.194 0.000 2.450 25 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 25 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 25 G C 1.923 176.880 174.900 0.095 0.000 1.130 25 G CA 1.154 46.343 45.100 0.148 0.000 0.760 25 G HN 0.481 nan 8.290 nan 0.000 0.557 26 A N 0.508 123.383 122.820 0.092 0.000 1.898 26 A HA 0.090 4.409 4.320 -0.000 0.000 0.214 26 A C 2.123 179.748 177.584 0.068 0.000 1.183 26 A CA 1.772 53.859 52.037 0.083 0.000 0.622 26 A CB -0.373 18.675 19.000 0.080 0.000 0.824 26 A HN 0.442 nan 8.150 nan 0.000 0.444 27 E N 0.037 120.288 120.200 0.085 0.000 2.150 27 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 27 E C 2.038 178.653 176.600 0.025 0.000 0.985 27 E CA 0.893 57.341 56.400 0.081 0.000 0.814 27 E CB -0.200 29.571 29.700 0.118 0.000 0.752 27 E HN 0.535 nan 8.360 nan 0.000 0.466 28 A N 1.160 123.988 122.820 0.014 0.000 1.855 28 A HA -0.138 4.181 4.320 -0.000 0.000 0.215 28 A C 2.191 179.697 177.584 -0.130 0.000 1.191 28 A CA 1.077 53.092 52.037 -0.036 0.000 0.613 28 A CB -0.711 18.287 19.000 -0.004 0.000 0.829 28 A HN 0.296 nan 8.150 nan 0.000 0.442 29 L N -0.699 120.422 121.223 -0.169 0.000 2.043 29 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 29 L C 2.716 179.248 176.870 -0.564 0.000 1.075 29 L CA 2.009 56.577 54.840 -0.452 0.000 0.752 29 L CB -0.549 41.340 42.059 -0.283 0.000 0.891 29 L HN 0.594 nan 8.230 nan 0.000 0.432 30 E N 0.354 120.461 120.200 -0.154 0.000 2.077 30 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 30 E C 2.370 178.959 176.600 -0.019 0.000 0.989 30 E CA 0.991 57.402 56.400 0.019 0.000 0.800 30 E CB 0.107 29.881 29.700 0.125 0.000 0.746 30 E HN 0.390 nan 8.360 nan 0.000 0.452 31 R N 0.038 120.508 120.500 -0.049 0.000 2.105 31 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 31 R C 2.515 178.790 176.300 -0.041 0.000 1.135 31 R CA 1.724 57.801 56.100 -0.038 0.000 0.967 31 R CB -0.330 29.949 30.300 -0.035 0.000 0.861 31 R HN 0.335 nan 8.270 nan 0.000 0.442 32 M N -0.013 119.533 119.600 -0.091 0.000 2.099 32 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 32 M C 1.289 177.615 176.300 0.044 0.000 1.067 32 M CA 1.703 57.013 55.300 0.016 0.000 1.124 32 M CB 0.027 32.519 32.600 -0.180 0.000 1.353 32 M HN -0.006 nan 8.290 nan 0.000 0.410 33 F N 0.704 120.681 119.950 0.047 0.000 2.216 33 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 33 F C 2.057 177.862 175.800 0.008 0.000 1.085 33 F CA 1.066 59.081 58.000 0.025 0.000 1.326 33 F CB -1.057 37.925 39.000 -0.030 0.000 1.027 33 F HN 0.156 nan 8.300 nan 0.000 0.497 34 L N -1.475 119.828 121.223 0.133 0.000 2.023 34 L HA -0.162 4.177 4.340 -0.000 0.000 0.205 34 L C 2.529 179.343 176.870 -0.093 0.000 1.073 34 L CA 1.263 56.119 54.840 0.027 0.000 0.745 34 L CB -0.820 41.236 42.059 -0.005 0.000 0.900 34 L HN 0.001 nan 8.230 nan 0.000 0.435 35 S N -0.901 114.648 115.700 -0.251 0.000 2.406 35 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 35 S C 0.299 174.365 174.600 -0.891 0.000 1.020 35 S CA 0.969 58.763 58.200 -0.676 0.000 0.965 35 S CB 0.018 62.569 63.200 -1.082 0.000 0.798 35 S HN 0.210 nan 8.310 nan 0.000 0.488 36 F N 0.820 120.812 119.950 0.070 0.000 2.622 36 F HA 0.368 4.895 4.527 -0.000 0.000 0.338 36 F C -1.953 173.923 175.800 0.126 0.000 1.334 36 F CA -2.404 55.645 58.000 0.081 0.000 1.179 36 F CB 1.022 40.062 39.000 0.067 0.000 1.471 36 F HN -0.038 nan 8.300 nan 0.000 0.576 37 P HA -0.213 nan 4.420 nan 0.000 0.220 37 P C 1.525 178.949 177.300 0.206 0.000 1.144 37 P CA 1.801 65.013 63.100 0.187 0.000 0.800 37 P CB -0.227 31.532 31.700 0.100 0.000 0.772 38 T N -2.003 112.680 114.554 0.213 0.000 2.803 38 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 38 T C 1.824 176.688 174.700 0.274 0.000 1.052 38 T CA 2.237 64.452 62.100 0.193 0.000 1.136 38 T CB -2.021 66.953 68.868 0.176 0.000 0.864 38 T HN 0.296 nan 8.240 nan 0.000 0.467 39 T N 0.800 115.574 114.554 0.366 0.000 2.897 39 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 39 T C 1.795 176.861 174.700 0.610 0.000 1.084 39 T CA 0.877 63.280 62.100 0.505 0.000 1.123 39 T CB -0.511 68.616 68.868 0.431 0.000 0.865 39 T HN 0.423 nan 8.240 nan 0.000 0.496 40 K N 0.787 121.416 120.400 0.381 0.000 2.209 40 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 40 K C 2.346 179.005 176.600 0.100 0.000 1.048 40 K CA 1.377 57.725 56.287 0.101 0.000 0.940 40 K CB -0.679 31.792 32.500 -0.049 0.000 0.729 40 K HN 0.388 nan 8.250 nan 0.000 0.451 41 T N 0.748 115.356 114.554 0.090 0.000 2.897 41 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 41 T C 1.257 175.844 174.700 -0.189 0.000 1.084 41 T CA 1.225 63.276 62.100 -0.081 0.000 1.123 41 T CB -0.225 68.551 68.868 -0.153 0.000 0.865 41 T HN 0.270 nan 8.240 nan 0.000 0.496 42 Y N -0.715 119.561 120.300 -0.039 0.000 2.519 42 Y HA 0.241 4.791 4.550 -0.000 0.000 0.287 42 Y C 0.339 175.852 175.900 -0.646 0.000 1.128 42 Y CA 0.010 57.918 58.100 -0.320 0.000 1.282 42 Y CB 0.226 38.451 38.460 -0.393 0.000 1.027 42 Y HN 0.156 nan 8.280 nan 0.000 0.551 43 F N 0.548 120.387 119.950 -0.185 0.000 2.523 43 F HA 0.345 4.872 4.527 -0.001 0.000 0.322 43 F C -1.817 173.843 175.800 -0.233 0.000 1.361 43 F CA -2.895 54.860 58.000 -0.407 0.000 1.151 43 F CB 0.487 38.973 39.000 -0.857 0.000 1.391 43 F HN -0.141 nan 8.300 nan 0.000 0.566 44 P HA -0.180 nan 4.420 nan 0.000 0.216 44 P C 1.015 178.213 177.300 -0.169 0.000 1.153 44 P CA 1.686 64.664 63.100 -0.204 0.000 0.844 44 P CB 0.215 31.678 31.700 -0.394 0.000 0.787 45 H N -1.757 117.426 119.070 0.188 0.000 2.543 45 H HA 0.198 4.754 4.556 -0.000 0.000 0.269 45 H C 0.448 175.919 175.328 0.239 0.000 1.005 45 H CA 0.048 56.203 56.048 0.180 0.000 1.146 45 H CB -0.527 29.317 29.762 0.138 0.000 1.353 45 H HN 0.142 nan 8.280 nan 0.000 0.595 46 F N 1.115 121.103 119.950 0.064 0.000 2.403 46 F HA 0.144 4.671 4.527 -0.000 0.000 0.326 46 F C 0.733 176.518 175.800 -0.025 0.000 1.081 46 F CA -1.518 56.501 58.000 0.032 0.000 1.041 46 F CB 0.977 39.986 39.000 0.015 0.000 1.234 46 F HN -0.071 nan 8.300 nan 0.000 0.503 47 D N 2.266 122.743 120.400 0.128 0.000 2.428 47 D HA 0.189 4.828 4.640 -0.000 0.000 0.221 47 D C -0.110 176.226 176.300 0.061 0.000 1.123 47 D CA -0.179 53.856 54.000 0.059 0.000 0.869 47 D CB 0.399 41.214 40.800 0.025 0.000 1.032 47 D HN 0.179 nan 8.370 nan 0.000 0.506 48 L N 2.956 124.180 121.223 0.003 0.000 2.688 48 L HA 0.155 4.495 4.340 -0.000 0.000 0.234 48 L C 0.806 177.699 176.870 0.040 0.000 1.192 48 L CA 0.017 54.835 54.840 -0.036 0.000 0.984 48 L CB -1.859 40.036 42.059 -0.273 0.000 1.232 48 L HN 0.414 nan 8.230 nan 0.000 0.465 49 S N -2.523 113.208 115.700 0.053 0.000 2.600 49 S HA 0.025 4.495 4.470 -0.000 0.000 0.265 49 S C 1.458 176.130 174.600 0.121 0.000 1.325 49 S CA -0.085 58.165 58.200 0.082 0.000 1.002 49 S CB 0.918 64.156 63.200 0.064 0.000 0.921 49 S HN 0.440 nan 8.310 nan 0.000 0.554 50 H N 2.145 121.244 119.070 0.048 0.000 2.292 50 H HA -0.119 4.437 4.556 -0.000 0.000 0.292 50 H C 1.942 177.302 175.328 0.055 0.000 1.100 50 H CA 2.416 58.495 56.048 0.052 0.000 1.238 50 H CB -0.945 28.839 29.762 0.037 0.000 1.355 50 H HN 0.765 nan 8.280 nan 0.000 0.484 51 G N -0.529 108.150 108.800 -0.201 0.000 3.088 51 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.212 51 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.212 51 G C 0.223 175.066 174.900 -0.095 0.000 1.173 51 G CA 0.381 45.335 45.100 -0.245 0.000 0.779 51 G HN 0.535 nan 8.290 nan 0.000 0.540 52 S N 0.617 116.298 115.700 -0.031 0.000 3.225 52 S HA 0.138 4.608 4.470 -0.000 0.000 0.378 52 S C 1.885 176.495 174.600 0.016 0.000 1.190 52 S CA 0.368 58.576 58.200 0.013 0.000 1.104 52 S CB 0.276 63.512 63.200 0.060 0.000 0.795 52 S HN 0.555 nan 8.310 nan 0.000 0.517 53 A N 4.811 127.634 122.820 0.005 0.000 2.015 53 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 53 A C 2.123 179.723 177.584 0.027 0.000 1.163 53 A CA 1.514 53.556 52.037 0.008 0.000 0.646 53 A CB -0.458 18.539 19.000 -0.005 0.000 0.806 53 A HN 0.913 nan 8.150 nan 0.000 0.448 54 Q N -0.569 119.244 119.800 0.021 0.000 2.016 54 Q HA -0.112 4.227 4.340 -0.000 0.000 0.200 54 Q C 2.099 178.199 176.000 0.167 0.000 0.978 54 Q CA 1.767 57.578 55.803 0.014 0.000 0.833 54 Q CB -0.202 28.480 28.738 -0.094 0.000 0.895 54 Q HN 0.442 nan 8.270 nan 0.000 0.427 55 V N 1.335 121.372 119.914 0.205 0.000 2.392 55 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 55 V C 2.127 178.346 176.094 0.209 0.000 1.059 55 V CA 1.772 64.232 62.300 0.267 0.000 1.051 55 V CB -0.417 31.539 31.823 0.222 0.000 0.658 55 V HN 0.321 nan 8.190 nan 0.000 0.455 56 K N -0.046 120.431 120.400 0.127 0.000 2.057 56 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 56 K C 2.228 178.891 176.600 0.105 0.000 1.049 56 K CA 1.510 57.850 56.287 0.089 0.000 0.931 56 K CB -0.591 31.934 32.500 0.041 0.000 0.714 56 K HN 0.570 nan 8.250 nan 0.000 0.440 57 G N -0.104 108.768 108.800 0.120 0.000 2.403 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 57 G C 1.263 176.268 174.900 0.175 0.000 1.154 57 G CA 0.854 46.025 45.100 0.117 0.000 0.784 57 G HN 0.345 nan 8.290 nan 0.000 0.538 58 H N 0.561 119.740 119.070 0.181 0.000 2.457 58 H HA 0.067 4.623 4.556 -0.000 0.000 0.294 58 H C 2.607 178.043 175.328 0.181 0.000 1.064 58 H CA 1.539 57.738 56.048 0.251 0.000 1.330 58 H CB -0.265 29.749 29.762 0.421 0.000 1.395 58 H HN 0.236 nan 8.280 nan 0.000 0.541 59 G N 0.572 109.478 108.800 0.177 0.000 2.402 59 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 59 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 59 G C 1.579 176.513 174.900 0.057 0.000 1.162 59 G CA 0.455 45.615 45.100 0.099 0.000 0.777 59 G HN 0.244 nan 8.290 nan 0.000 0.539 60 K N 0.932 121.363 120.400 0.052 0.000 2.103 60 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 60 K C 2.388 179.009 176.600 0.036 0.000 1.048 60 K CA 0.968 57.278 56.287 0.037 0.000 0.930 60 K CB -0.332 32.185 32.500 0.028 0.000 0.716 60 K HN 0.319 nan 8.250 nan 0.000 0.444 61 K N 0.611 121.014 120.400 0.005 0.000 2.057 61 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 61 K C 2.164 178.745 176.600 -0.033 0.000 1.049 61 K CA 1.166 57.437 56.287 -0.027 0.000 0.931 61 K CB -0.156 32.291 32.500 -0.089 0.000 0.714 61 K HN -0.103 nan 8.250 nan 0.000 0.440 62 V N 1.257 121.131 119.914 -0.067 0.000 2.358 62 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 62 V C 2.343 178.492 176.094 0.092 0.000 1.047 62 V CA 1.978 64.275 62.300 -0.006 0.000 1.035 62 V CB -0.667 31.159 31.823 0.005 0.000 0.658 62 V HN 0.336 nan 8.190 nan 0.000 0.452 63 A N -0.125 122.780 122.820 0.142 0.000 1.930 63 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 63 A C 1.977 179.726 177.584 0.275 0.000 1.175 63 A CA 1.821 54.025 52.037 0.278 0.000 0.627 63 A CB -0.525 18.615 19.000 0.233 0.000 0.815 63 A HN 0.527 nan 8.150 nan 0.000 0.443 64 D N 0.054 120.552 120.400 0.163 0.000 2.219 64 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 64 D C 2.115 178.496 176.300 0.135 0.000 0.970 64 D CA 1.216 55.305 54.000 0.149 0.000 0.851 64 D CB -0.223 40.634 40.800 0.094 0.000 0.943 64 D HN 0.445 nan 8.370 nan 0.000 0.488 65 A N 0.666 123.549 122.820 0.106 0.000 1.897 65 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 65 A C 2.355 179.986 177.584 0.078 0.000 1.181 65 A CA 0.628 52.710 52.037 0.076 0.000 0.620 65 A CB -0.587 18.445 19.000 0.053 0.000 0.821 65 A HN 0.157 nan 8.150 nan 0.000 0.443 66 L N -0.844 120.430 121.223 0.085 0.000 2.027 66 L HA -0.145 4.194 4.340 -0.000 0.000 0.206 66 L C 2.768 179.623 176.870 -0.025 0.000 1.074 66 L CA 1.768 56.610 54.840 0.003 0.000 0.745 66 L CB -1.103 40.884 42.059 -0.119 0.000 0.898 66 L HN 0.307 nan 8.230 nan 0.000 0.433 67 T N -0.624 114.052 114.554 0.204 0.000 2.737 67 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 67 T C 1.700 176.517 174.700 0.196 0.000 1.040 67 T CA 1.826 64.144 62.100 0.363 0.000 1.142 67 T CB -0.442 68.722 68.868 0.494 0.000 0.861 67 T HN 0.404 nan 8.240 nan 0.000 0.456 68 N N 0.474 119.276 118.700 0.171 0.000 2.142 68 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 68 N C 2.158 177.794 175.510 0.211 0.000 1.023 68 N CA 1.005 54.162 53.050 0.178 0.000 0.852 68 N CB -0.154 38.389 38.487 0.093 0.000 0.998 68 N HN 0.382 nan 8.380 nan 0.000 0.424 69 A N 0.727 123.638 122.820 0.151 0.000 1.902 69 A HA -0.057 4.262 4.320 -0.000 0.000 0.217 69 A C 2.347 180.066 177.584 0.225 0.000 1.181 69 A CA 1.080 53.231 52.037 0.191 0.000 0.623 69 A CB -0.691 18.414 19.000 0.175 0.000 0.818 69 A HN 0.211 nan 8.150 nan 0.000 0.443 70 V N -0.192 119.767 119.914 0.075 0.000 2.407 70 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 70 V C 2.950 179.030 176.094 -0.023 0.000 1.055 70 V CA 1.839 64.043 62.300 -0.160 0.000 1.049 70 V CB -1.087 30.506 31.823 -0.383 0.000 0.662 70 V HN 0.599 nan 8.190 nan 0.000 0.455 71 A N -1.063 121.801 122.820 0.073 0.000 2.119 71 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 71 A C 1.379 178.871 177.584 -0.153 0.000 1.153 71 A CA 1.270 53.313 52.037 0.009 0.000 0.692 71 A CB -0.468 18.582 19.000 0.084 0.000 0.799 71 A HN 0.735 nan 8.150 nan 0.000 0.458 72 H N -2.213 116.877 119.070 0.033 0.000 2.562 72 H HA 0.268 4.824 4.556 -0.000 0.000 0.249 72 H C 1.065 176.416 175.328 0.039 0.000 1.195 72 H CA 0.060 56.128 56.048 0.032 0.000 0.938 72 H CB 0.294 30.077 29.762 0.036 0.000 1.891 72 H HN 0.080 nan 8.280 nan 0.000 0.595 73 V N 0.267 120.246 119.914 0.110 0.000 2.370 73 V HA -0.297 3.823 4.120 -0.000 0.000 0.252 73 V C 1.495 177.636 176.094 0.078 0.000 1.068 73 V CA 2.440 64.806 62.300 0.110 0.000 1.061 73 V CB 0.088 31.944 31.823 0.055 0.000 0.656 73 V HN 0.580 nan 8.190 nan 0.000 0.455 74 D N -0.753 119.678 120.400 0.051 0.000 2.269 74 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 74 D C 0.869 177.192 176.300 0.037 0.000 0.963 74 D CA 1.368 55.387 54.000 0.032 0.000 0.864 74 D CB 0.062 40.872 40.800 0.017 0.000 0.936 74 D HN 0.615 nan 8.370 nan 0.000 0.505 75 D N -0.402 120.042 120.400 0.073 0.000 2.957 75 D HA 0.151 4.791 4.640 -0.000 0.000 0.352 75 D C 1.434 177.772 176.300 0.064 0.000 1.352 75 D CA -0.101 53.940 54.000 0.069 0.000 0.831 75 D CB 0.086 40.949 40.800 0.106 0.000 1.147 75 D HN -0.131 nan 8.370 nan 0.000 0.467 76 M N -0.057 119.563 119.600 0.034 0.000 2.099 76 M HA 0.013 4.493 4.480 -0.000 0.000 0.262 76 M C -0.768 175.513 176.300 -0.031 0.000 1.067 76 M CA 1.461 56.767 55.300 0.009 0.000 1.124 76 M CB -1.153 31.439 32.600 -0.013 0.000 1.353 76 M HN 0.085 nan 8.290 nan 0.000 0.410 77 P HA -0.161 nan 4.420 nan 0.000 0.216 77 P C 0.915 178.254 177.300 0.065 0.000 1.153 77 P CA 1.467 64.434 63.100 -0.222 0.000 0.858 77 P CB -0.123 31.324 31.700 -0.422 0.000 0.789 78 N N -0.809 117.923 118.700 0.054 0.000 2.207 78 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 78 N C 1.650 177.192 175.510 0.054 0.000 1.020 78 N CA 1.247 54.353 53.050 0.094 0.000 0.858 78 N CB -0.848 37.672 38.487 0.056 0.000 0.991 78 N HN -0.101 nan 8.380 nan 0.000 0.427 79 A N 0.335 123.160 122.820 0.007 0.000 1.917 79 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 79 A C 1.620 179.185 177.584 -0.031 0.000 1.182 79 A CA 1.247 53.237 52.037 -0.077 0.000 0.633 79 A CB -0.609 18.339 19.000 -0.087 0.000 0.819 79 A HN 0.380 nan 8.150 nan 0.000 0.448 80 L N 0.304 121.549 121.223 0.038 0.000 2.965 80 L HA 0.087 4.426 4.340 -0.000 0.000 0.254 80 L C 2.109 179.054 176.870 0.126 0.000 1.220 80 L CA 0.485 55.363 54.840 0.064 0.000 1.023 80 L CB 0.052 42.138 42.059 0.046 0.000 1.355 80 L HN 0.507 nan 8.230 nan 0.000 0.545 81 S N 0.894 116.677 115.700 0.137 0.000 2.365 81 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 81 S C 2.171 176.768 174.600 -0.004 0.000 1.039 81 S CA 1.370 59.611 58.200 0.069 0.000 1.033 81 S CB -0.202 63.018 63.200 0.034 0.000 0.887 81 S HN 0.428 nan 8.310 nan 0.000 0.447 82 A N 2.326 125.163 122.820 0.027 0.000 1.851 82 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 82 A C 2.453 180.085 177.584 0.080 0.000 1.195 82 A CA 1.665 53.724 52.037 0.037 0.000 0.622 82 A CB -1.158 17.867 19.000 0.042 0.000 0.831 82 A HN 0.558 nan 8.150 nan 0.000 0.444 83 L N 0.038 121.330 121.223 0.116 0.000 2.129 83 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 83 L C 2.790 179.820 176.870 0.268 0.000 1.087 83 L CA 1.567 56.537 54.840 0.216 0.000 0.757 83 L CB -0.417 41.737 42.059 0.157 0.000 0.896 83 L HN 0.403 nan 8.230 nan 0.000 0.434 84 S N -0.709 115.079 115.700 0.146 0.000 2.387 84 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 84 S C 1.530 176.182 174.600 0.086 0.000 1.026 84 S CA 1.349 59.624 58.200 0.124 0.000 0.972 84 S CB -0.240 63.038 63.200 0.129 0.000 0.814 84 S HN 0.501 nan 8.310 nan 0.000 0.477 85 D N 1.542 121.958 120.400 0.027 0.000 2.097 85 D HA -0.082 4.557 4.640 -0.000 0.000 0.195 85 D C 1.900 178.261 176.300 0.102 0.000 0.989 85 D CA 0.852 54.879 54.000 0.045 0.000 0.827 85 D CB -0.271 40.541 40.800 0.020 0.000 0.966 85 D HN 0.220 nan 8.370 nan 0.000 0.456 86 L N -0.505 120.781 121.223 0.105 0.000 1.970 86 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 86 L C 2.269 179.142 176.870 0.005 0.000 1.071 86 L CA 1.908 56.772 54.840 0.039 0.000 0.751 86 L CB -0.444 41.633 42.059 0.031 0.000 0.889 86 L HN 0.291 nan 8.230 nan 0.000 0.432 87 H N -1.142 117.992 119.070 0.107 0.000 2.372 87 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 87 H C 2.031 177.437 175.328 0.129 0.000 1.065 87 H CA 1.271 57.407 56.048 0.147 0.000 1.364 87 H CB -0.183 29.739 29.762 0.267 0.000 1.406 87 H HN 0.428 nan 8.280 nan 0.000 0.521 88 A N 0.047 123.001 122.820 0.224 0.000 1.835 88 A HA -0.154 4.166 4.320 -0.000 0.000 0.213 88 A C 2.128 179.812 177.584 0.167 0.000 1.210 88 A CA 1.583 53.712 52.037 0.153 0.000 0.605 88 A CB -0.878 18.181 19.000 0.099 0.000 0.860 88 A HN 0.595 nan 8.150 nan 0.000 0.447 89 H N -0.425 118.661 119.070 0.028 0.000 2.307 89 H HA -0.020 4.536 4.556 -0.000 0.000 0.303 89 H C 2.098 177.434 175.328 0.012 0.000 1.073 89 H CA 1.596 57.649 56.048 0.008 0.000 1.338 89 H CB 0.078 29.828 29.762 -0.021 0.000 1.389 89 H HN 0.404 nan 8.280 nan 0.000 0.503 90 K N 0.228 120.587 120.400 -0.068 0.000 1.991 90 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 90 K C 2.319 178.871 176.600 -0.080 0.000 1.045 90 K CA 1.072 57.261 56.287 -0.163 0.000 0.937 90 K CB 0.093 32.521 32.500 -0.120 0.000 0.720 90 K HN 0.232 nan 8.250 nan 0.000 0.438 91 L N 0.762 121.967 121.223 -0.030 0.000 2.418 91 L HA 0.086 4.426 4.340 -0.000 0.000 0.218 91 L C -0.017 176.909 176.870 0.094 0.000 1.125 91 L CA 0.031 54.876 54.840 0.009 0.000 0.835 91 L CB -0.204 41.839 42.059 -0.028 0.000 0.953 91 L HN 0.195 nan 8.230 nan 0.000 0.454 92 R N -0.149 120.414 120.500 0.105 0.000 3.251 92 R HA -0.139 4.201 4.340 -0.000 0.000 0.249 92 R C -0.420 176.013 176.300 0.221 0.000 0.949 92 R CA -0.028 56.154 56.100 0.137 0.000 0.645 92 R CB -2.662 27.693 30.300 0.091 0.000 1.065 92 R HN 0.106 nan 8.270 nan 0.000 0.452 93 V N 1.667 121.739 119.914 0.262 0.000 2.529 93 V HA -0.027 4.093 4.120 -0.000 0.000 0.292 93 V C 1.288 177.536 176.094 0.257 0.000 1.028 93 V CA -0.025 62.437 62.300 0.271 0.000 1.074 93 V CB 1.080 32.986 31.823 0.137 0.000 0.958 93 V HN 0.223 nan 8.190 nan 0.000 0.481 94 D N 8.474 129.036 120.400 0.271 0.000 2.472 94 D HA 0.015 4.655 4.640 -0.000 0.000 0.248 94 D C -1.082 175.335 176.300 0.194 0.000 1.174 94 D CA -1.384 52.734 54.000 0.197 0.000 0.883 94 D CB 1.672 42.588 40.800 0.193 0.000 1.149 94 D HN 0.322 nan 8.370 nan 0.000 0.488 95 P HA -0.155 nan 4.420 nan 0.000 0.223 95 P C 1.530 178.925 177.300 0.159 0.000 1.144 95 P CA 0.282 63.479 63.100 0.161 0.000 0.783 95 P CB 0.341 32.053 31.700 0.019 0.000 0.771 96 V N 0.428 120.401 119.914 0.099 0.000 2.594 96 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 96 V C 1.865 177.969 176.094 0.016 0.000 1.069 96 V CA 2.003 64.329 62.300 0.042 0.000 1.082 96 V CB -1.423 30.413 31.823 0.022 0.000 0.680 96 V HN 0.097 nan 8.190 nan 0.000 0.469 97 N N -0.857 117.869 118.700 0.042 0.000 2.396 97 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 97 N C 1.485 176.909 175.510 -0.144 0.000 1.028 97 N CA 1.172 54.171 53.050 -0.086 0.000 0.893 97 N CB -0.171 38.206 38.487 -0.182 0.000 0.967 97 N HN 0.508 nan 8.380 nan 0.000 0.440 98 F N 1.392 121.283 119.950 -0.098 0.000 2.259 98 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 98 F C 2.011 177.761 175.800 -0.083 0.000 1.088 98 F CA 0.885 58.830 58.000 -0.093 0.000 1.358 98 F CB 0.018 38.962 39.000 -0.094 0.000 1.040 98 F HN -0.085 nan 8.300 nan 0.000 0.505 99 K N 0.125 120.577 120.400 0.087 0.000 2.211 99 K HA -0.105 4.214 4.320 -0.000 0.000 0.203 99 K C 1.950 178.534 176.600 -0.027 0.000 1.050 99 K CA 1.031 57.334 56.287 0.026 0.000 0.945 99 K CB -0.309 32.187 32.500 -0.008 0.000 0.732 99 K HN 0.329 nan 8.250 nan 0.000 0.451 100 L N 0.326 121.466 121.223 -0.139 0.000 2.072 100 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 100 L C 2.330 179.153 176.870 -0.077 0.000 1.079 100 L CA 0.461 55.147 54.840 -0.256 0.000 0.752 100 L CB -0.290 41.458 42.059 -0.519 0.000 0.906 100 L HN 0.124 nan 8.230 nan 0.000 0.436 101 L N -1.035 120.123 121.223 -0.109 0.000 2.156 101 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 101 L C 2.516 179.373 176.870 -0.021 0.000 1.095 101 L CA 1.425 56.207 54.840 -0.097 0.000 0.770 101 L CB -0.281 41.662 42.059 -0.193 0.000 0.914 101 L HN 0.038 nan 8.230 nan 0.000 0.439 102 S N -1.194 114.515 115.700 0.014 0.000 2.356 102 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 102 S C 1.990 176.647 174.600 0.096 0.000 1.032 102 S CA 1.341 59.578 58.200 0.061 0.000 1.005 102 S CB -0.590 62.658 63.200 0.079 0.000 0.867 102 S HN 0.681 nan 8.310 nan 0.000 0.449 103 H N 0.031 119.121 119.070 0.032 0.000 2.353 103 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 103 H C 2.016 177.382 175.328 0.062 0.000 1.090 103 H CA 1.665 57.751 56.048 0.064 0.000 1.327 103 H CB -0.377 29.422 29.762 0.061 0.000 1.383 103 H HN 0.394 nan 8.280 nan 0.000 0.508 104 C N 0.709 119.994 119.300 -0.026 0.000 2.432 104 C HA -0.078 4.382 4.460 -0.000 0.000 0.280 104 C C 2.837 177.764 174.990 -0.106 0.000 1.353 104 C CA 0.308 59.279 59.018 -0.078 0.000 1.766 104 C CB -1.001 26.755 27.740 0.028 0.000 1.924 104 C HN 0.497 nan 8.230 nan 0.000 0.509 105 L N 0.213 121.405 121.223 -0.051 0.000 2.179 105 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 105 L C 2.164 179.007 176.870 -0.045 0.000 1.096 105 L CA 1.610 56.447 54.840 -0.005 0.000 0.779 105 L CB -0.827 41.272 42.059 0.066 0.000 0.922 105 L HN 0.277 nan 8.230 nan 0.000 0.443 106 L N -1.969 119.212 121.223 -0.069 0.000 2.027 106 L HA -0.159 4.180 4.340 -0.000 0.000 0.206 106 L C 2.406 179.058 176.870 -0.363 0.000 1.074 106 L CA 0.797 55.576 54.840 -0.101 0.000 0.745 106 L CB -0.553 41.527 42.059 0.035 0.000 0.898 106 L HN 0.025 nan 8.230 nan 0.000 0.433 107 V N -0.405 119.283 119.914 -0.377 0.000 2.392 107 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 107 V C 2.542 178.429 176.094 -0.345 0.000 1.059 107 V CA 2.315 64.382 62.300 -0.388 0.000 1.051 107 V CB -0.781 30.813 31.823 -0.383 0.000 0.658 107 V HN 0.501 nan 8.190 nan 0.000 0.455 108 T N 0.159 114.553 114.554 -0.266 0.000 2.708 108 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 108 T C 1.848 176.352 174.700 -0.326 0.000 1.037 108 T CA 1.325 63.300 62.100 -0.208 0.000 1.146 108 T CB -0.287 68.501 68.868 -0.133 0.000 0.865 108 T HN 0.183 nan 8.240 nan 0.000 0.435 109 L N 1.123 122.098 121.223 -0.413 0.000 2.093 109 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 109 L C 2.738 179.150 176.870 -0.763 0.000 1.085 109 L CA 1.285 55.826 54.840 -0.498 0.000 0.755 109 L CB -1.211 40.685 42.059 -0.272 0.000 0.904 109 L HN 0.236 nan 8.230 nan 0.000 0.435 110 A N -0.859 121.298 122.820 -1.105 0.000 1.933 110 A HA -0.100 4.219 4.320 -0.000 0.000 0.218 110 A C 2.416 179.695 177.584 -0.508 0.000 1.175 110 A CA 1.606 52.969 52.037 -1.124 0.000 0.628 110 A CB -0.732 17.725 19.000 -0.905 0.000 0.814 110 A HN 0.372 nan 8.150 nan 0.000 0.444 111 A N -2.026 120.532 122.820 -0.436 0.000 2.067 111 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 111 A C 1.885 179.176 177.584 -0.488 0.000 1.156 111 A CA 1.176 52.978 52.037 -0.392 0.000 0.683 111 A CB -0.574 18.196 19.000 -0.385 0.000 0.808 111 A HN 0.662 nan 8.150 nan 0.000 0.455 112 H N -1.388 117.450 119.070 -0.386 0.000 2.648 112 H HA 0.302 4.858 4.556 -0.000 0.000 0.265 112 H C -0.097 175.097 175.328 -0.223 0.000 0.961 112 H CA 0.368 56.206 56.048 -0.349 0.000 1.185 112 H CB 0.430 29.799 29.762 -0.655 0.000 1.449 112 H HN 0.310 nan 8.280 nan 0.000 0.523 113 L N 3.089 124.242 121.223 -0.116 0.000 2.784 113 L HA 0.212 4.552 4.340 -0.000 0.000 0.241 113 L C -1.666 175.214 176.870 0.018 0.000 1.352 113 L CA -1.163 53.670 54.840 -0.012 0.000 0.911 113 L CB 1.135 43.226 42.059 0.053 0.000 1.227 113 L HN -0.072 nan 8.230 nan 0.000 0.501 114 P HA -0.120 nan 4.420 nan 0.000 0.228 114 P C 1.044 178.370 177.300 0.043 0.000 1.151 114 P CA 0.882 63.986 63.100 0.007 0.000 0.770 114 P CB 0.562 32.245 31.700 -0.028 0.000 0.786 115 A N -0.593 122.256 122.820 0.049 0.000 2.288 115 A HA 0.134 4.453 4.320 -0.000 0.000 0.216 115 A C 1.819 179.446 177.584 0.071 0.000 1.199 115 A CA 0.306 52.374 52.037 0.052 0.000 0.891 115 A CB 0.169 19.191 19.000 0.037 0.000 0.923 115 A HN -0.045 nan 8.150 nan 0.000 0.500 116 E N -1.699 118.564 120.200 0.104 0.000 2.571 116 E HA 0.158 4.508 4.350 -0.000 0.000 0.222 116 E C -0.726 175.980 176.600 0.176 0.000 0.904 116 E CA -0.268 56.203 56.400 0.118 0.000 1.157 116 E CB 0.129 29.897 29.700 0.112 0.000 1.158 116 E HN 0.422 nan 8.360 nan 0.000 0.540 117 F N 4.309 124.270 119.950 0.020 0.000 2.651 117 F HA 0.072 4.599 4.527 -0.000 0.000 0.347 117 F C 0.646 176.471 175.800 0.042 0.000 1.284 117 F CA -0.278 57.735 58.000 0.023 0.000 1.175 117 F CB -0.224 38.762 39.000 -0.023 0.000 1.542 117 F HN -0.245 nan 8.300 nan 0.000 0.661 118 T N 2.571 117.076 114.554 -0.082 0.000 2.902 118 T HA 0.357 4.707 4.350 -0.000 0.000 0.280 118 T C -1.711 172.879 174.700 -0.182 0.000 0.992 118 T CA -1.899 60.150 62.100 -0.084 0.000 1.015 118 T CB 1.579 70.425 68.868 -0.036 0.000 1.044 118 T HN 0.154 nan 8.240 nan 0.000 0.520 119 P HA -0.089 nan 4.420 nan 0.000 0.216 119 P C 1.649 178.869 177.300 -0.134 0.000 1.153 119 P CA 1.677 64.712 63.100 -0.108 0.000 0.858 119 P CB -0.281 31.382 31.700 -0.062 0.000 0.789 120 A N -0.798 121.964 122.820 -0.096 0.000 1.877 120 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 120 A C 2.301 179.840 177.584 -0.076 0.000 1.186 120 A CA 1.873 53.865 52.037 -0.075 0.000 0.620 120 A CB -1.679 17.294 19.000 -0.045 0.000 0.822 120 A HN 0.022 nan 8.150 nan 0.000 0.443 121 V N -0.179 119.679 119.914 -0.094 0.000 2.295 121 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 121 V C 2.447 178.482 176.094 -0.098 0.000 1.049 121 V CA 2.378 64.635 62.300 -0.071 0.000 1.024 121 V CB -1.245 30.544 31.823 -0.058 0.000 0.648 121 V HN 0.856 nan 8.190 nan 0.000 0.447 122 H N 0.311 119.081 119.070 -0.501 0.000 2.319 122 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 122 H C 2.270 177.508 175.328 -0.149 0.000 1.092 122 H CA 1.555 57.263 56.048 -0.567 0.000 1.302 122 H CB 0.054 29.303 29.762 -0.855 0.000 1.373 122 H HN 0.415 nan 8.280 nan 0.000 0.497 123 A N 0.178 122.936 122.820 -0.103 0.000 1.877 123 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 123 A C 2.613 180.199 177.584 0.003 0.000 1.186 123 A CA 1.879 53.852 52.037 -0.107 0.000 0.620 123 A CB -0.818 18.106 19.000 -0.126 0.000 0.822 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.586 115.124 115.700 0.017 0.000 2.383 124 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 124 S C 1.705 176.379 174.600 0.123 0.000 1.026 124 S CA 1.174 59.404 58.200 0.051 0.000 0.981 124 S CB -0.272 62.942 63.200 0.024 0.000 0.818 124 S HN 0.340 nan 8.310 nan 0.000 0.472 125 L N 2.049 123.364 121.223 0.154 0.000 2.217 125 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 125 L C 2.099 179.135 176.870 0.276 0.000 1.107 125 L CA 1.478 56.469 54.840 0.251 0.000 0.783 125 L CB -0.753 41.482 42.059 0.293 0.000 0.919 125 L HN 0.323 nan 8.230 nan 0.000 0.442 126 D N -0.635 119.897 120.400 0.221 0.000 2.103 126 D HA -0.234 4.406 4.640 -0.000 0.000 0.199 126 D C 2.096 178.462 176.300 0.110 0.000 0.978 126 D CA 0.889 54.997 54.000 0.179 0.000 0.829 126 D CB 0.477 41.370 40.800 0.156 0.000 0.981 126 D HN 0.186 nan 8.370 nan 0.000 0.464 127 K N -0.317 120.142 120.400 0.097 0.000 2.097 127 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 127 K C 2.147 178.792 176.600 0.075 0.000 1.049 127 K CA 0.949 57.273 56.287 0.063 0.000 0.933 127 K CB -0.550 31.982 32.500 0.054 0.000 0.717 127 K HN 0.082 nan 8.250 nan 0.000 0.442 128 F N 1.053 120.995 119.950 -0.013 0.000 2.102 128 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 128 F C 1.478 177.252 175.800 -0.043 0.000 1.105 128 F CA 1.425 59.402 58.000 -0.039 0.000 1.239 128 F CB -0.289 38.679 39.000 -0.053 0.000 0.991 128 F HN -0.025 nan 8.300 nan 0.000 0.474 129 L N -0.047 121.061 121.223 -0.192 0.000 2.131 129 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 129 L C 2.747 179.487 176.870 -0.217 0.000 1.092 129 L CA 1.062 55.733 54.840 -0.282 0.000 0.759 129 L CB -1.057 40.985 42.059 -0.028 0.000 0.903 129 L HN 0.286 nan 8.230 nan 0.000 0.435 130 A N -0.724 122.023 122.820 -0.123 0.000 1.930 130 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 130 A C 2.484 179.971 177.584 -0.161 0.000 1.175 130 A CA 1.881 53.858 52.037 -0.101 0.000 0.627 130 A CB -0.422 18.549 19.000 -0.048 0.000 0.815 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 S N -0.224 115.359 115.700 -0.195 0.000 2.355 131 S HA -0.122 4.347 4.470 -0.000 0.000 0.222 131 S C 1.887 176.328 174.600 -0.264 0.000 1.031 131 S CA 1.339 59.420 58.200 -0.197 0.000 0.993 131 S CB -0.635 62.471 63.200 -0.157 0.000 0.859 131 S HN 0.320 nan 8.310 nan 0.000 0.453 132 V N 2.129 121.808 119.914 -0.392 0.000 2.282 132 V HA -0.214 3.905 4.120 -0.000 0.000 0.249 132 V C 2.495 178.411 176.094 -0.297 0.000 1.057 132 V CA 2.088 64.163 62.300 -0.375 0.000 1.032 132 V CB -0.988 30.514 31.823 -0.536 0.000 0.645 132 V HN 0.443 nan 8.190 nan 0.000 0.447 133 S N -0.465 115.067 115.700 -0.281 0.000 2.382 133 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 133 S C 2.037 176.333 174.600 -0.505 0.000 1.027 133 S CA 1.855 59.797 58.200 -0.432 0.000 0.991 133 S CB -0.410 62.671 63.200 -0.199 0.000 0.823 133 S HN 0.723 nan 8.310 nan 0.000 0.469 134 T N 1.866 116.236 114.554 -0.307 0.000 2.867 134 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 134 T C 1.897 176.462 174.700 -0.225 0.000 1.057 134 T CA 0.952 62.907 62.100 -0.242 0.000 1.136 134 T CB -0.308 68.454 68.868 -0.176 0.000 0.874 134 T HN 0.194 nan 8.240 nan 0.000 0.466 135 V N 1.533 121.312 119.914 -0.226 0.000 2.323 135 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 135 V C 2.332 178.394 176.094 -0.053 0.000 1.041 135 V CA 1.310 63.516 62.300 -0.157 0.000 1.025 135 V CB -0.567 31.164 31.823 -0.153 0.000 0.656 135 V HN 0.453 nan 8.190 nan 0.000 0.451 136 L N 0.799 121.904 121.223 -0.197 0.000 2.551 136 L HA -0.040 4.300 4.340 -0.000 0.000 0.228 136 L C 1.952 178.680 176.870 -0.236 0.000 1.153 136 L CA 1.507 56.233 54.840 -0.189 0.000 0.851 136 L CB -0.751 41.125 42.059 -0.304 0.000 0.959 136 L HN 0.577 nan 8.230 nan 0.000 0.451 137 T N -5.958 108.408 114.554 -0.313 0.000 3.129 137 T HA 0.203 4.553 4.350 -0.000 0.000 0.267 137 T C 0.555 175.215 174.700 -0.066 0.000 1.018 137 T CA -0.291 61.676 62.100 -0.222 0.000 0.903 137 T CB 0.391 69.055 68.868 -0.340 0.000 1.067 137 T HN -0.035 nan 8.240 nan 0.000 0.549 138 S N 1.672 117.381 115.700 0.014 0.000 2.454 138 S HA 0.446 4.916 4.470 -0.000 0.000 0.306 138 S C -0.308 174.409 174.600 0.194 0.000 1.100 138 S CA -0.894 57.370 58.200 0.107 0.000 1.087 138 S CB 1.220 64.484 63.200 0.107 0.000 1.019 138 S HN 0.301 nan 8.310 nan 0.000 0.480 139 K N 3.393 123.852 120.400 0.098 0.000 2.231 139 K HA 0.167 4.487 4.320 -0.000 0.000 0.255 139 K C -0.552 176.060 176.600 0.020 0.000 1.108 139 K CA -0.211 56.068 56.287 -0.014 0.000 0.997 139 K CB 0.121 32.587 32.500 -0.057 0.000 1.549 139 K HN 0.776 nan 8.250 nan 0.000 0.419 140 Y N -0.314 119.954 120.300 -0.054 0.000 2.555 140 Y HA 0.351 4.901 4.550 -0.000 0.000 0.259 140 Y C 0.455 176.326 175.900 -0.048 0.000 1.179 140 Y CA -0.985 57.086 58.100 -0.049 0.000 1.230 140 Y CB -0.006 38.429 38.460 -0.041 0.000 1.146 140 Y HN 0.134 nan 8.280 nan 0.000 0.526 141 R N 0.000 120.322 120.500 -0.297 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 55.965 56.100 -0.225 0.000 0.921 141 R CB 0.000 30.131 30.300 -0.281 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535