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 1yg5_1_A 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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.254 125.491 121.223 0.024 0.000 2.349 2 L HA 0.617 4.957 4.340 -0.001 0.000 0.275 2 L C 0.747 177.633 176.870 0.026 0.000 1.115 2 L CA 0.288 55.152 54.840 0.040 0.000 0.820 2 L CB 1.994 44.093 42.059 0.067 0.000 1.135 2 L HN 0.836 nan 8.230 nan 0.000 0.445 3 S N 3.137 118.851 115.700 0.022 0.000 2.638 3 S HA 0.468 4.937 4.470 -0.001 0.000 0.298 3 S C -2.009 172.596 174.600 0.008 0.000 1.111 3 S CA -1.406 56.801 58.200 0.012 0.000 1.027 3 S CB 1.970 65.175 63.200 0.008 0.000 1.064 3 S HN 0.346 nan 8.310 nan 0.000 0.525 4 P HA -0.178 nan 4.420 nan 0.000 0.217 4 P C 1.485 178.782 177.300 -0.004 0.000 1.158 4 P CA 2.534 65.634 63.100 -0.001 0.000 0.887 4 P CB -0.190 31.509 31.700 -0.001 0.000 0.792 5 A N -0.715 122.103 122.820 -0.003 0.000 1.872 5 A HA -0.173 4.147 4.320 -0.001 0.000 0.214 5 A C 2.043 179.624 177.584 -0.005 0.000 1.187 5 A CA 1.781 53.815 52.037 -0.005 0.000 0.614 5 A CB -1.407 17.590 19.000 -0.005 0.000 0.826 5 A HN 0.069 nan 8.150 nan 0.000 0.442 6 D N 0.070 120.470 120.400 0.001 0.000 2.170 6 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 6 D C 1.896 178.190 176.300 -0.009 0.000 1.004 6 D CA 1.630 55.635 54.000 0.007 0.000 0.860 6 D CB -0.175 40.641 40.800 0.025 0.000 0.931 6 D HN 0.520 nan 8.370 nan 0.000 0.448 7 K N -0.315 120.078 120.400 -0.013 0.000 2.007 7 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 7 K C 2.229 178.800 176.600 -0.048 0.000 1.047 7 K CA 1.121 57.386 56.287 -0.037 0.000 0.937 7 K CB -0.227 32.259 32.500 -0.023 0.000 0.718 7 K HN 0.018 nan 8.250 nan 0.000 0.438 8 T N 1.624 116.161 114.554 -0.028 0.000 2.721 8 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 8 T C 1.367 176.054 174.700 -0.022 0.000 1.038 8 T CA 1.959 64.045 62.100 -0.023 0.000 1.145 8 T CB -0.384 68.476 68.868 -0.014 0.000 0.858 8 T HN 0.361 nan 8.240 nan 0.000 0.459 9 N N 0.112 118.799 118.700 -0.022 0.000 2.333 9 N HA 0.032 4.772 4.740 -0.001 0.000 0.178 9 N C 1.810 177.309 175.510 -0.017 0.000 1.018 9 N CA 0.347 53.390 53.050 -0.011 0.000 0.882 9 N CB -0.167 38.317 38.487 -0.006 0.000 0.984 9 N HN 0.098 nan 8.380 nan 0.000 0.434 10 V N 1.880 121.749 119.914 -0.075 0.000 2.287 10 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 10 V C 2.119 178.165 176.094 -0.081 0.000 1.053 10 V CA 1.665 63.868 62.300 -0.160 0.000 1.027 10 V CB -0.374 31.159 31.823 -0.482 0.000 0.646 10 V HN 0.300 nan 8.190 nan 0.000 0.447 11 K N 0.048 120.402 120.400 -0.078 0.000 2.026 11 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 11 K C 2.302 178.930 176.600 0.045 0.000 1.048 11 K CA 1.624 57.903 56.287 -0.014 0.000 0.929 11 K CB -0.461 32.019 32.500 -0.033 0.000 0.713 11 K HN 0.481 nan 8.250 nan 0.000 0.439 12 A N 1.557 124.394 122.820 0.028 0.000 1.873 12 A HA -0.072 4.247 4.320 -0.001 0.000 0.215 12 A C 2.390 180.012 177.584 0.063 0.000 1.186 12 A CA 1.794 53.852 52.037 0.035 0.000 0.616 12 A CB -0.635 18.378 19.000 0.022 0.000 0.823 12 A HN 0.341 nan 8.150 nan 0.000 0.442 13 A N -1.973 120.901 122.820 0.090 0.000 1.969 13 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 13 A C 2.059 179.744 177.584 0.169 0.000 1.169 13 A CA 1.081 53.198 52.037 0.132 0.000 0.635 13 A CB -0.749 18.355 19.000 0.173 0.000 0.810 13 A HN 0.824 nan 8.150 nan 0.000 0.445 14 W N 0.540 121.824 121.300 -0.027 0.000 2.519 14 W HA -0.058 4.602 4.660 -0.000 0.000 0.266 14 W C 1.953 178.459 176.519 -0.020 0.000 1.253 14 W CA 0.913 58.244 57.345 -0.023 0.000 1.274 14 W CB -0.030 29.386 29.460 -0.073 0.000 1.114 14 W HN 0.434 nan 8.180 nan 0.000 0.596 15 G N 0.721 109.553 108.800 0.054 0.000 2.394 15 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.214 15 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.214 15 G C 1.583 176.427 174.900 -0.094 0.000 1.176 15 G CA 0.566 45.647 45.100 -0.031 0.000 0.786 15 G HN -0.002 nan 8.290 nan 0.000 0.533 16 K N 0.595 120.962 120.400 -0.055 0.000 2.103 16 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 16 K C 2.615 179.143 176.600 -0.121 0.000 1.048 16 K CA 0.823 57.079 56.287 -0.051 0.000 0.930 16 K CB -0.776 31.732 32.500 0.013 0.000 0.716 16 K HN 0.282 nan 8.250 nan 0.000 0.444 17 V N 0.442 120.229 119.914 -0.212 0.000 2.222 17 V HA -0.305 3.815 4.120 -0.001 0.000 0.252 17 V C 1.953 177.777 176.094 -0.450 0.000 1.060 17 V CA 2.305 64.373 62.300 -0.388 0.000 1.027 17 V CB -1.451 29.822 31.823 -0.917 0.000 0.644 17 V HN 0.645 nan 8.190 nan 0.000 0.448 18 G N -0.273 108.271 108.800 -0.428 0.000 2.543 18 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.286 18 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.286 18 G C 0.743 175.393 174.900 -0.416 0.000 1.153 18 G CA 0.496 45.373 45.100 -0.371 0.000 0.968 18 G HN 1.559 nan 8.290 nan 0.000 0.544 19 A N -0.798 121.709 122.820 -0.522 0.000 2.387 19 A HA 0.508 4.828 4.320 -0.001 0.000 0.234 19 A C 1.369 178.636 177.584 -0.529 0.000 1.253 19 A CA 1.132 52.906 52.037 -0.439 0.000 0.894 19 A CB -0.163 18.620 19.000 -0.361 0.000 0.963 19 A HN 0.667 nan 8.150 nan 0.000 0.508 20 H N -0.525 118.199 119.070 -0.577 0.000 2.539 20 H HA 0.276 4.831 4.556 -0.001 0.000 0.267 20 H C 2.208 176.944 175.328 -0.987 0.000 0.982 20 H CA 0.427 55.920 56.048 -0.925 0.000 1.146 20 H CB -0.323 28.611 29.762 -1.380 0.000 1.382 20 H HN 0.525 nan 8.280 nan 0.000 0.577 21 A N 1.306 123.780 122.820 -0.578 0.000 1.859 21 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 21 A C 2.773 180.294 177.584 -0.105 0.000 1.242 21 A CA 2.248 54.085 52.037 -0.333 0.000 0.661 21 A CB -1.393 17.482 19.000 -0.208 0.000 0.842 21 A HN 0.460 nan 8.150 nan 0.000 0.455 22 G N -0.469 108.289 108.800 -0.070 0.000 2.672 22 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.218 22 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.218 22 G C 1.427 176.336 174.900 0.014 0.000 1.238 22 G CA 1.958 47.055 45.100 -0.005 0.000 0.791 22 G HN 0.876 nan 8.290 nan 0.000 0.606 23 E N -0.714 119.472 120.200 -0.022 0.000 2.113 23 E HA -0.330 4.019 4.350 -0.001 0.000 0.210 23 E C 2.281 178.966 176.600 0.142 0.000 1.040 23 E CA 1.972 58.384 56.400 0.020 0.000 0.847 23 E CB -0.517 29.159 29.700 -0.039 0.000 0.755 23 E HN 0.487 nan 8.360 nan 0.000 0.459 24 Y N 0.488 120.715 120.300 -0.121 0.000 2.097 24 Y HA -0.096 4.453 4.550 -0.001 0.000 0.282 24 Y C 2.760 178.642 175.900 -0.031 0.000 1.152 24 Y CA 1.221 59.247 58.100 -0.124 0.000 1.136 24 Y CB -1.437 36.913 38.460 -0.183 0.000 0.975 24 Y HN 0.304 nan 8.280 nan 0.000 0.498 25 G N -0.605 108.301 108.800 0.176 0.000 2.442 25 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 25 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 25 G C 1.928 176.872 174.900 0.073 0.000 1.141 25 G CA 1.340 46.516 45.100 0.126 0.000 0.763 25 G HN 0.497 nan 8.290 nan 0.000 0.554 26 A N 0.657 123.522 122.820 0.075 0.000 1.897 26 A HA 0.068 4.387 4.320 -0.001 0.000 0.215 26 A C 2.132 179.745 177.584 0.049 0.000 1.181 26 A CA 1.814 53.890 52.037 0.066 0.000 0.620 26 A CB -0.425 18.614 19.000 0.065 0.000 0.821 26 A HN 0.479 nan 8.150 nan 0.000 0.443 27 E N 0.115 120.351 120.200 0.060 0.000 2.209 27 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 27 E C 1.928 178.525 176.600 -0.005 0.000 0.993 27 E CA 1.096 57.521 56.400 0.041 0.000 0.819 27 E CB -0.224 29.508 29.700 0.054 0.000 0.745 27 E HN 0.541 nan 8.360 nan 0.000 0.477 28 A N 0.927 123.741 122.820 -0.011 0.000 1.872 28 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 28 A C 2.178 179.689 177.584 -0.123 0.000 1.187 28 A CA 0.896 52.903 52.037 -0.049 0.000 0.614 28 A CB -0.638 18.356 19.000 -0.010 0.000 0.826 28 A HN 0.305 nan 8.150 nan 0.000 0.442 29 L N -0.496 120.634 121.223 -0.156 0.000 2.081 29 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 29 L C 2.671 179.216 176.870 -0.542 0.000 1.080 29 L CA 1.968 56.560 54.840 -0.413 0.000 0.754 29 L CB -0.453 41.459 42.059 -0.246 0.000 0.893 29 L HN 0.591 nan 8.230 nan 0.000 0.433 30 E N 0.171 120.282 120.200 -0.148 0.000 2.106 30 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 30 E C 2.359 178.955 176.600 -0.008 0.000 0.984 30 E CA 0.821 57.241 56.400 0.033 0.000 0.806 30 E CB 0.135 29.897 29.700 0.103 0.000 0.750 30 E HN 0.361 nan 8.360 nan 0.000 0.458 31 R N -0.057 120.406 120.500 -0.060 0.000 2.115 31 R HA -0.085 4.254 4.340 -0.001 0.000 0.230 31 R C 2.457 178.723 176.300 -0.056 0.000 1.111 31 R CA 1.495 57.563 56.100 -0.054 0.000 0.976 31 R CB -0.151 30.109 30.300 -0.067 0.000 0.870 31 R HN 0.293 nan 8.270 nan 0.000 0.445 32 M N -0.354 119.182 119.600 -0.107 0.000 2.123 32 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 32 M C 1.164 177.487 176.300 0.037 0.000 1.069 32 M CA 1.679 56.969 55.300 -0.016 0.000 1.133 32 M CB 0.015 32.496 32.600 -0.197 0.000 1.356 32 M HN -0.003 nan 8.290 nan 0.000 0.415 33 F N 0.705 120.681 119.950 0.044 0.000 2.134 33 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 33 F C 2.116 177.922 175.800 0.010 0.000 1.097 33 F CA 1.180 59.195 58.000 0.026 0.000 1.264 33 F CB -1.040 37.949 39.000 -0.018 0.000 1.001 33 F HN 0.140 nan 8.300 nan 0.000 0.479 34 L N -1.173 120.139 121.223 0.148 0.000 2.291 34 L HA -0.110 4.229 4.340 -0.001 0.000 0.214 34 L C 1.765 178.587 176.870 -0.081 0.000 1.120 34 L CA 0.892 55.759 54.840 0.044 0.000 0.799 34 L CB -0.300 41.770 42.059 0.018 0.000 0.925 34 L HN 0.063 nan 8.230 nan 0.000 0.446 35 S N -1.266 114.306 115.700 -0.214 0.000 2.512 35 S HA 0.214 4.683 4.470 -0.001 0.000 0.216 35 S C -0.046 174.081 174.600 -0.787 0.000 1.006 35 S CA -0.147 57.718 58.200 -0.558 0.000 0.915 35 S CB 0.418 63.117 63.200 -0.836 0.000 0.824 35 S HN 0.162 nan 8.310 nan 0.000 0.497 36 F N 0.738 120.732 119.950 0.074 0.000 2.708 36 F HA 0.395 4.921 4.527 -0.001 0.000 0.344 36 F C -2.466 173.402 175.800 0.114 0.000 1.447 36 F CA -2.343 55.704 58.000 0.079 0.000 1.140 36 F CB 0.860 39.900 39.000 0.067 0.000 1.657 36 F HN -0.128 nan 8.300 nan 0.000 0.598 37 P HA -0.263 nan 4.420 nan 0.000 0.218 37 P C 2.058 179.477 177.300 0.198 0.000 1.152 37 P CA 2.621 65.829 63.100 0.181 0.000 0.857 37 P CB 0.032 31.799 31.700 0.111 0.000 0.787 38 T N -2.767 111.907 114.554 0.200 0.000 2.699 38 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 38 T C 1.808 176.642 174.700 0.223 0.000 1.036 38 T CA 2.661 64.861 62.100 0.166 0.000 1.147 38 T CB -2.022 66.937 68.868 0.152 0.000 0.862 38 T HN 0.263 nan 8.240 nan 0.000 0.446 39 T N 1.382 116.120 114.554 0.307 0.000 2.869 39 T HA -0.168 4.182 4.350 -0.001 0.000 0.270 39 T C 1.732 176.741 174.700 0.515 0.000 1.082 39 T CA 1.513 63.862 62.100 0.415 0.000 1.123 39 T CB -0.741 68.336 68.868 0.347 0.000 0.856 39 T HN 0.791 nan 8.240 nan 0.000 0.499 40 K N 1.384 122.004 120.400 0.368 0.000 2.504 40 K HA 0.004 4.323 4.320 -0.001 0.000 0.195 40 K C 2.070 178.773 176.600 0.171 0.000 1.036 40 K CA 1.178 57.623 56.287 0.262 0.000 0.984 40 K CB -0.719 31.779 32.500 -0.004 0.000 0.788 40 K HN 0.605 nan 8.250 nan 0.000 0.488 41 T N -1.597 112.993 114.554 0.060 0.000 3.007 41 T HA -0.111 4.239 4.350 -0.001 0.000 0.270 41 T C 1.269 175.826 174.700 -0.239 0.000 1.107 41 T CA 0.558 62.582 62.100 -0.128 0.000 1.118 41 T CB -0.433 68.290 68.868 -0.241 0.000 0.889 41 T HN 0.240 nan 8.240 nan 0.000 0.506 42 Y N 0.188 120.557 120.300 0.114 0.000 2.546 42 Y HA 0.372 4.921 4.550 -0.001 0.000 0.287 42 Y C 0.472 176.116 175.900 -0.426 0.000 1.158 42 Y CA -0.671 57.369 58.100 -0.100 0.000 1.307 42 Y CB -0.150 38.265 38.460 -0.076 0.000 1.036 42 Y HN 0.248 nan 8.280 nan 0.000 0.532 43 F N -0.373 119.542 119.950 -0.059 0.000 2.688 43 F HA 0.332 4.858 4.527 -0.001 0.000 0.376 43 F C -1.794 173.902 175.800 -0.173 0.000 1.428 43 F CA -2.297 55.507 58.000 -0.326 0.000 1.156 43 F CB 0.520 39.209 39.000 -0.519 0.000 1.141 43 F HN -0.120 nan 8.300 nan 0.000 0.521 44 P HA -0.194 nan 4.420 nan 0.000 0.217 44 P C 1.343 178.753 177.300 0.184 0.000 1.150 44 P CA 1.672 64.841 63.100 0.114 0.000 0.832 44 P CB -0.201 31.536 31.700 0.062 0.000 0.787 45 H N -2.668 116.415 119.070 0.021 0.000 2.553 45 H HA 0.142 4.698 4.556 -0.001 0.000 0.269 45 H C 0.063 175.602 175.328 0.351 0.000 1.011 45 H CA -0.521 55.606 56.048 0.131 0.000 1.150 45 H CB -1.186 28.652 29.762 0.127 0.000 1.339 45 H HN 0.032 nan 8.280 nan 0.000 0.604 46 F N 1.823 121.641 119.950 -0.220 0.000 2.432 46 F HA 0.199 4.725 4.527 -0.001 0.000 0.329 46 F C 0.572 176.298 175.800 -0.124 0.000 1.076 46 F CA -2.047 55.827 58.000 -0.209 0.000 1.018 46 F CB 1.261 40.135 39.000 -0.210 0.000 1.201 46 F HN 0.004 nan 8.300 nan 0.000 0.489 47 D N 3.227 123.623 120.400 -0.007 0.000 2.348 47 D HA 0.033 4.672 4.640 -0.001 0.000 0.259 47 D C 0.303 176.577 176.300 -0.044 0.000 1.296 47 D CA 0.282 54.263 54.000 -0.031 0.000 0.931 47 D CB 0.257 41.019 40.800 -0.064 0.000 1.067 47 D HN 0.337 nan 8.370 nan 0.000 0.503 48 L N 3.296 124.482 121.223 -0.063 0.000 2.737 48 L HA 0.056 4.396 4.340 -0.001 0.000 0.236 48 L C 0.992 177.825 176.870 -0.061 0.000 1.219 48 L CA -0.051 54.707 54.840 -0.137 0.000 1.021 48 L CB -0.984 40.884 42.059 -0.317 0.000 1.291 48 L HN 0.343 nan 8.230 nan 0.000 0.470 49 S N -1.354 114.330 115.700 -0.028 0.000 2.614 49 S HA 0.048 4.517 4.470 -0.001 0.000 0.265 49 S C 0.132 174.749 174.600 0.029 0.000 1.303 49 S CA -0.340 57.865 58.200 0.010 0.000 1.000 49 S CB 0.808 64.011 63.200 0.005 0.000 0.935 49 S HN 0.455 nan 8.310 nan 0.000 0.551 50 H N 0.743 119.819 119.070 0.011 0.000 3.082 50 H HA 0.411 4.966 4.556 -0.001 0.000 0.275 50 H C 1.357 176.695 175.328 0.015 0.000 1.032 50 H CA 1.228 57.288 56.048 0.020 0.000 1.477 50 H CB -0.431 29.340 29.762 0.014 0.000 1.520 50 H HN 1.186 nan 8.280 nan 0.000 0.521 51 G N 3.117 111.560 108.800 -0.596 0.000 2.179 51 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.220 51 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.220 51 G C 0.500 175.275 174.900 -0.208 0.000 0.990 51 G CA 0.190 44.987 45.100 -0.504 0.000 0.646 51 G HN 0.988 nan 8.290 nan 0.000 0.517 52 S N 0.079 115.698 115.700 -0.134 0.000 2.560 52 S HA 0.496 4.966 4.470 -0.001 0.000 0.276 52 S C 1.694 176.249 174.600 -0.074 0.000 1.350 52 S CA 0.916 59.066 58.200 -0.084 0.000 1.024 52 S CB 1.242 64.404 63.200 -0.065 0.000 0.864 52 S HN 1.764 nan 8.310 nan 0.000 0.536 53 A N 2.544 125.317 122.820 -0.078 0.000 2.220 53 A HA 0.200 4.520 4.320 -0.001 0.000 0.211 53 A C 2.098 179.623 177.584 -0.097 0.000 1.176 53 A CA 0.150 52.145 52.037 -0.070 0.000 0.834 53 A CB -0.271 18.692 19.000 -0.062 0.000 0.868 53 A HN 0.898 nan 8.150 nan 0.000 0.488 54 Q N -0.332 119.373 119.800 -0.159 0.000 2.163 54 Q HA -0.047 4.292 4.340 -0.001 0.000 0.198 54 Q C 1.976 177.840 176.000 -0.227 0.000 0.954 54 Q CA 1.265 56.884 55.803 -0.307 0.000 0.851 54 Q CB -0.075 28.334 28.738 -0.547 0.000 0.928 54 Q HN 0.496 nan 8.270 nan 0.000 0.459 55 V N 1.782 121.640 119.914 -0.094 0.000 2.214 55 V HA -0.335 3.784 4.120 -0.001 0.000 0.244 55 V C 2.171 178.326 176.094 0.102 0.000 1.045 55 V CA 1.744 64.091 62.300 0.079 0.000 0.993 55 V CB -0.730 31.169 31.823 0.126 0.000 0.633 55 V HN 0.303 nan 8.190 nan 0.000 0.449 56 K N 0.524 120.952 120.400 0.047 0.000 2.056 56 K HA -0.311 4.009 4.320 -0.001 0.000 0.225 56 K C 2.134 178.770 176.600 0.061 0.000 1.053 56 K CA 2.291 58.603 56.287 0.042 0.000 0.966 56 K CB -1.463 31.042 32.500 0.009 0.000 0.735 56 K HN 0.620 nan 8.250 nan 0.000 0.455 57 G N 0.172 109.001 108.800 0.050 0.000 2.479 57 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 57 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 57 G C 1.391 176.371 174.900 0.133 0.000 1.115 57 G CA 1.411 46.551 45.100 0.066 0.000 0.757 57 G HN 0.469 nan 8.290 nan 0.000 0.560 58 H N 0.278 119.402 119.070 0.090 0.000 2.370 58 H HA 0.130 4.685 4.556 -0.001 0.000 0.304 58 H C 2.687 178.119 175.328 0.173 0.000 1.055 58 H CA 1.545 57.707 56.048 0.190 0.000 1.373 58 H CB -0.574 29.391 29.762 0.340 0.000 1.423 58 H HN 0.133 nan 8.280 nan 0.000 0.533 59 G N 0.749 109.603 108.800 0.091 0.000 2.505 59 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.220 59 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.220 59 G C 1.769 176.674 174.900 0.008 0.000 1.145 59 G CA 1.304 46.418 45.100 0.024 0.000 0.761 59 G HN 0.405 nan 8.290 nan 0.000 0.571 60 K N 0.959 121.378 120.400 0.032 0.000 2.044 60 K HA -0.085 4.235 4.320 -0.001 0.000 0.210 60 K C 2.422 179.039 176.600 0.027 0.000 1.049 60 K CA 1.597 57.904 56.287 0.034 0.000 0.927 60 K CB -0.259 32.263 32.500 0.036 0.000 0.713 60 K HN 0.267 nan 8.250 nan 0.000 0.443 61 K N -0.123 120.279 120.400 0.003 0.000 2.209 61 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 61 K C 1.902 178.494 176.600 -0.013 0.000 1.048 61 K CA 1.316 57.609 56.287 0.010 0.000 0.940 61 K CB 0.004 32.532 32.500 0.047 0.000 0.729 61 K HN 0.042 nan 8.250 nan 0.000 0.451 62 V N 0.934 120.803 119.914 -0.075 0.000 2.535 62 V HA -0.106 4.013 4.120 -0.001 0.000 0.246 62 V C 2.316 178.458 176.094 0.080 0.000 1.045 62 V CA 1.680 63.965 62.300 -0.025 0.000 1.058 62 V CB -0.379 31.407 31.823 -0.062 0.000 0.689 62 V HN 0.264 nan 8.190 nan 0.000 0.461 63 A N -0.053 122.844 122.820 0.129 0.000 1.968 63 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 63 A C 1.928 179.666 177.584 0.256 0.000 1.169 63 A CA 1.711 53.912 52.037 0.274 0.000 0.638 63 A CB -0.450 18.716 19.000 0.277 0.000 0.812 63 A HN 0.502 nan 8.150 nan 0.000 0.446 64 D N 0.276 120.769 120.400 0.155 0.000 2.117 64 D HA -0.009 4.631 4.640 -0.001 0.000 0.198 64 D C 2.281 178.648 176.300 0.112 0.000 0.982 64 D CA 1.451 55.533 54.000 0.137 0.000 0.828 64 D CB -0.484 40.372 40.800 0.094 0.000 0.967 64 D HN 0.380 nan 8.370 nan 0.000 0.464 65 A N 0.937 123.808 122.820 0.086 0.000 1.892 65 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 65 A C 2.379 179.986 177.584 0.038 0.000 1.188 65 A CA 1.204 53.278 52.037 0.061 0.000 0.631 65 A CB -0.958 18.073 19.000 0.053 0.000 0.822 65 A HN 0.237 nan 8.150 nan 0.000 0.447 66 L N -1.007 120.231 121.223 0.026 0.000 2.079 66 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 66 L C 2.751 179.530 176.870 -0.152 0.000 1.081 66 L CA 1.722 56.511 54.840 -0.086 0.000 0.752 66 L CB -0.950 40.978 42.059 -0.218 0.000 0.896 66 L HN 0.339 nan 8.230 nan 0.000 0.433 67 T N -0.676 113.892 114.554 0.023 0.000 2.777 67 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 67 T C 1.737 176.456 174.700 0.031 0.000 1.040 67 T CA 1.660 63.800 62.100 0.067 0.000 1.141 67 T CB -0.240 68.797 68.868 0.281 0.000 0.868 67 T HN 0.292 nan 8.240 nan 0.000 0.444 68 N N 1.273 120.015 118.700 0.070 0.000 2.120 68 N HA -0.034 4.706 4.740 -0.001 0.000 0.188 68 N C 1.887 177.465 175.510 0.114 0.000 1.024 68 N CA 1.476 54.590 53.050 0.107 0.000 0.852 68 N CB -0.417 38.143 38.487 0.121 0.000 1.003 68 N HN 0.347 nan 8.380 nan 0.000 0.424 69 A N -0.170 122.697 122.820 0.078 0.000 1.940 69 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 69 A C 2.384 180.054 177.584 0.143 0.000 1.176 69 A CA 1.617 53.723 52.037 0.115 0.000 0.631 69 A CB -0.806 18.243 19.000 0.081 0.000 0.814 69 A HN 0.182 nan 8.150 nan 0.000 0.446 70 V N -0.220 119.700 119.914 0.010 0.000 2.270 70 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 70 V C 3.048 179.091 176.094 -0.084 0.000 1.043 70 V CA 1.791 64.009 62.300 -0.137 0.000 1.014 70 V CB -1.351 30.304 31.823 -0.279 0.000 0.645 70 V HN 0.602 nan 8.190 nan 0.000 0.447 71 A N -1.064 121.703 122.820 -0.089 0.000 2.042 71 A HA -0.246 4.073 4.320 -0.001 0.000 0.222 71 A C 1.606 178.986 177.584 -0.341 0.000 1.167 71 A CA 1.804 53.719 52.037 -0.205 0.000 0.649 71 A CB -0.620 18.243 19.000 -0.227 0.000 0.809 71 A HN 0.738 nan 8.150 nan 0.000 0.457 72 H N -1.194 117.883 119.070 0.011 0.000 2.505 72 H HA 0.291 4.846 4.556 -0.002 0.000 0.260 72 H C 1.343 176.686 175.328 0.024 0.000 1.232 72 H CA -0.069 55.987 56.048 0.014 0.000 0.991 72 H CB 0.178 29.947 29.762 0.011 0.000 1.729 72 H HN 0.184 nan 8.280 nan 0.000 0.561 73 V N 0.733 120.690 119.914 0.071 0.000 2.252 73 V HA -0.315 3.804 4.120 -0.001 0.000 0.255 73 V C 1.591 177.732 176.094 0.078 0.000 1.071 73 V CA 2.204 64.550 62.300 0.076 0.000 1.050 73 V CB 0.002 31.835 31.823 0.017 0.000 0.654 73 V HN 0.526 nan 8.190 nan 0.000 0.448 74 D N -0.942 119.496 120.400 0.063 0.000 2.336 74 D HA 0.027 4.666 4.640 -0.001 0.000 0.229 74 D C 0.558 176.887 176.300 0.049 0.000 1.061 74 D CA 0.736 54.765 54.000 0.049 0.000 0.875 74 D CB 0.191 41.014 40.800 0.038 0.000 0.904 74 D HN 0.574 nan 8.370 nan 0.000 0.525 75 D N -0.484 119.954 120.400 0.064 0.000 3.404 75 D HA 0.086 4.725 4.640 -0.001 0.000 0.329 75 D C 1.429 177.745 176.300 0.028 0.000 1.421 75 D CA -0.103 53.920 54.000 0.038 0.000 0.742 75 D CB 0.043 40.868 40.800 0.043 0.000 1.290 75 D HN -0.215 nan 8.370 nan 0.000 0.600 76 M N -0.031 119.586 119.600 0.027 0.000 2.065 76 M HA -0.027 4.452 4.480 -0.001 0.000 0.259 76 M C -0.780 175.500 176.300 -0.033 0.000 1.069 76 M CA 1.718 57.022 55.300 0.007 0.000 1.110 76 M CB -1.409 31.185 32.600 -0.010 0.000 1.328 76 M HN 0.104 nan 8.290 nan 0.000 0.405 77 P HA -0.125 nan 4.420 nan 0.000 0.218 77 P C 0.730 178.000 177.300 -0.051 0.000 1.146 77 P CA 1.206 64.273 63.100 -0.055 0.000 0.813 77 P CB -0.148 31.523 31.700 -0.048 0.000 0.778 78 N N -0.869 117.803 118.700 -0.046 0.000 2.335 78 N HA 0.014 4.753 4.740 -0.001 0.000 0.197 78 N C 1.854 177.320 175.510 -0.075 0.000 1.045 78 N CA 1.084 54.100 53.050 -0.056 0.000 0.928 78 N CB -1.173 37.281 38.487 -0.054 0.000 1.118 78 N HN -0.081 nan 8.380 nan 0.000 0.471 79 A N 1.665 124.424 122.820 -0.103 0.000 1.968 79 A HA -0.204 4.115 4.320 -0.001 0.000 0.227 79 A C 2.019 179.563 177.584 -0.068 0.000 1.381 79 A CA 1.769 53.724 52.037 -0.136 0.000 0.697 79 A CB -1.111 17.845 19.000 -0.074 0.000 0.836 79 A HN 0.331 nan 8.150 nan 0.000 0.497 80 L N -1.150 120.044 121.223 -0.048 0.000 2.640 80 L HA 0.081 4.420 4.340 -0.001 0.000 0.230 80 L C 2.353 179.198 176.870 -0.042 0.000 1.123 80 L CA 0.520 55.335 54.840 -0.042 0.000 0.900 80 L CB 0.056 42.076 42.059 -0.064 0.000 1.146 80 L HN 0.454 nan 8.230 nan 0.000 0.484 81 S N 0.760 116.434 115.700 -0.043 0.000 2.380 81 S HA -0.284 4.185 4.470 -0.001 0.000 0.229 81 S C 2.136 176.728 174.600 -0.013 0.000 1.043 81 S CA 1.822 60.000 58.200 -0.037 0.000 1.038 81 S CB 0.034 63.214 63.200 -0.033 0.000 0.872 81 S HN 0.548 nan 8.310 nan 0.000 0.456 82 A N 0.325 123.147 122.820 0.003 0.000 2.121 82 A HA 0.155 4.474 4.320 -0.001 0.000 0.218 82 A C 2.059 179.681 177.584 0.062 0.000 1.154 82 A CA 0.789 52.844 52.037 0.030 0.000 0.679 82 A CB -0.389 18.630 19.000 0.032 0.000 0.795 82 A HN 0.572 nan 8.150 nan 0.000 0.458 83 L N -1.481 119.778 121.223 0.060 0.000 2.307 83 L HA -0.030 4.309 4.340 -0.001 0.000 0.211 83 L C 2.719 179.669 176.870 0.133 0.000 1.099 83 L CA 0.952 55.868 54.840 0.126 0.000 0.816 83 L CB -0.188 41.912 42.059 0.069 0.000 0.952 83 L HN 0.465 nan 8.230 nan 0.000 0.455 84 S N 0.040 115.750 115.700 0.016 0.000 2.356 84 S HA -0.202 4.267 4.470 -0.001 0.000 0.223 84 S C 1.501 176.094 174.600 -0.012 0.000 1.032 84 S CA 1.656 59.834 58.200 -0.036 0.000 1.005 84 S CB -0.075 63.071 63.200 -0.089 0.000 0.867 84 S HN 0.435 nan 8.310 nan 0.000 0.449 85 D N 1.333 121.727 120.400 -0.010 0.000 2.117 85 D HA -0.085 4.555 4.640 -0.001 0.000 0.197 85 D C 2.021 178.378 176.300 0.094 0.000 0.987 85 D CA 0.574 54.571 54.000 -0.006 0.000 0.829 85 D CB -0.548 40.296 40.800 0.073 0.000 0.961 85 D HN 0.276 nan 8.370 nan 0.000 0.460 86 L N 0.519 121.822 121.223 0.133 0.000 2.043 86 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 86 L C 1.995 178.914 176.870 0.082 0.000 1.075 86 L CA 2.011 56.922 54.840 0.119 0.000 0.752 86 L CB -0.435 41.723 42.059 0.165 0.000 0.891 86 L HN 0.147 nan 8.230 nan 0.000 0.432 87 H N -1.602 117.509 119.070 0.068 0.000 2.476 87 H HA 0.174 4.729 4.556 -0.001 0.000 0.292 87 H C 2.035 177.426 175.328 0.105 0.000 1.019 87 H CA 0.900 57.009 56.048 0.102 0.000 1.330 87 H CB -0.000 29.861 29.762 0.166 0.000 1.451 87 H HN 0.340 nan 8.280 nan 0.000 0.535 88 A N 0.260 123.180 122.820 0.166 0.000 1.855 88 A HA -0.156 4.164 4.320 -0.001 0.000 0.215 88 A C 1.693 179.409 177.584 0.220 0.000 1.191 88 A CA 1.672 53.795 52.037 0.142 0.000 0.613 88 A CB -0.652 18.287 19.000 -0.102 0.000 0.829 88 A HN 0.533 nan 8.150 nan 0.000 0.442 89 H N -1.801 117.334 119.070 0.107 0.000 2.399 89 H HA 0.078 4.633 4.556 -0.001 0.000 0.300 89 H C 2.161 177.514 175.328 0.041 0.000 1.048 89 H CA 1.184 57.267 56.048 0.059 0.000 1.370 89 H CB 0.272 30.057 29.762 0.037 0.000 1.428 89 H HN 0.403 nan 8.280 nan 0.000 0.534 90 K N 0.868 121.366 120.400 0.162 0.000 2.190 90 K HA 0.028 4.348 4.320 -0.001 0.000 0.202 90 K C 1.966 178.595 176.600 0.048 0.000 1.045 90 K CA 0.251 56.582 56.287 0.073 0.000 0.976 90 K CB 0.316 32.838 32.500 0.038 0.000 0.849 90 K HN 0.151 nan 8.250 nan 0.000 0.468 91 L N 0.825 122.065 121.223 0.029 0.000 2.072 91 L HA 0.010 4.349 4.340 -0.001 0.000 0.205 91 L C 0.392 177.337 176.870 0.126 0.000 1.079 91 L CA 0.750 55.595 54.840 0.008 0.000 0.752 91 L CB -0.285 41.696 42.059 -0.130 0.000 0.906 91 L HN 0.244 nan 8.230 nan 0.000 0.436 92 R N -0.397 120.214 120.500 0.184 0.000 3.201 92 R HA -0.116 4.224 4.340 -0.001 0.000 0.254 92 R C -0.960 175.563 176.300 0.372 0.000 0.978 92 R CA -0.226 56.057 56.100 0.305 0.000 0.661 92 R CB -2.145 28.295 30.300 0.233 0.000 1.170 92 R HN 0.060 nan 8.270 nan 0.000 0.430 93 V N 1.432 121.476 119.914 0.216 0.000 2.368 93 V HA 0.062 4.181 4.120 -0.001 0.000 0.266 93 V C 1.002 177.088 176.094 -0.014 0.000 1.045 93 V CA -0.358 61.912 62.300 -0.050 0.000 0.899 93 V CB 1.340 33.072 31.823 -0.153 0.000 1.006 93 V HN 0.249 nan 8.190 nan 0.000 0.470 94 D N 6.801 127.224 120.400 0.038 0.000 2.458 94 D HA 0.066 4.705 4.640 -0.001 0.000 0.243 94 D C -1.443 174.817 176.300 -0.066 0.000 1.146 94 D CA -1.239 52.712 54.000 -0.082 0.000 0.877 94 D CB 2.030 42.901 40.800 0.118 0.000 1.176 94 D HN 0.225 nan 8.370 nan 0.000 0.461 95 P HA -0.259 nan 4.420 nan 0.000 0.218 95 P C 1.693 179.037 177.300 0.074 0.000 1.165 95 P CA 2.087 65.174 63.100 -0.022 0.000 0.922 95 P CB -0.092 31.516 31.700 -0.154 0.000 0.794 96 V N -1.925 117.990 119.914 0.002 0.000 2.311 96 V HA -0.397 3.722 4.120 -0.001 0.000 0.256 96 V C 1.672 177.734 176.094 -0.053 0.000 1.077 96 V CA 2.655 64.940 62.300 -0.025 0.000 1.067 96 V CB -2.224 29.571 31.823 -0.046 0.000 0.659 96 V HN 0.096 nan 8.190 nan 0.000 0.451 97 N N 0.533 119.200 118.700 -0.056 0.000 2.205 97 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 97 N C 1.512 176.852 175.510 -0.283 0.000 1.015 97 N CA 1.905 54.847 53.050 -0.179 0.000 0.862 97 N CB -0.508 37.843 38.487 -0.228 0.000 0.986 97 N HN 0.576 nan 8.380 nan 0.000 0.429 98 F N 1.447 121.319 119.950 -0.131 0.000 2.161 98 F HA -0.145 4.381 4.527 -0.000 0.000 0.300 98 F C 2.066 177.807 175.800 -0.099 0.000 1.089 98 F CA 1.142 59.071 58.000 -0.118 0.000 1.282 98 F CB -0.227 38.689 39.000 -0.140 0.000 1.010 98 F HN -0.007 nan 8.300 nan 0.000 0.485 99 K N 0.262 120.692 120.400 0.050 0.000 2.057 99 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 99 K C 2.023 178.594 176.600 -0.049 0.000 1.049 99 K CA 1.444 57.728 56.287 -0.005 0.000 0.931 99 K CB -0.564 31.913 32.500 -0.039 0.000 0.714 99 K HN 0.302 nan 8.250 nan 0.000 0.440 100 L N 0.686 121.800 121.223 -0.181 0.000 2.046 100 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 100 L C 2.504 179.363 176.870 -0.018 0.000 1.077 100 L CA 0.590 55.270 54.840 -0.267 0.000 0.747 100 L CB -0.535 41.154 42.059 -0.618 0.000 0.896 100 L HN 0.123 nan 8.230 nan 0.000 0.432 101 L N -0.314 120.862 121.223 -0.079 0.000 2.017 101 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 101 L C 2.658 179.535 176.870 0.012 0.000 1.073 101 L CA 1.831 56.637 54.840 -0.058 0.000 0.745 101 L CB -0.520 41.446 42.059 -0.156 0.000 0.894 101 L HN 0.127 nan 8.230 nan 0.000 0.432 102 S N -1.247 114.475 115.700 0.038 0.000 2.370 102 S HA -0.310 4.159 4.470 -0.001 0.000 0.226 102 S C 1.955 176.622 174.600 0.112 0.000 1.033 102 S CA 1.507 59.753 58.200 0.077 0.000 1.011 102 S CB -0.866 62.384 63.200 0.084 0.000 0.852 102 S HN 0.743 nan 8.310 nan 0.000 0.457 103 H N 0.910 120.003 119.070 0.038 0.000 2.352 103 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 103 H C 2.039 177.400 175.328 0.056 0.000 1.097 103 H CA 1.657 57.745 56.048 0.066 0.000 1.311 103 H CB -0.795 29.020 29.762 0.089 0.000 1.377 103 H HN 0.412 nan 8.280 nan 0.000 0.504 104 C N -0.135 119.140 119.300 -0.043 0.000 2.466 104 C HA -0.013 4.446 4.460 -0.001 0.000 0.278 104 C C 3.017 177.935 174.990 -0.120 0.000 1.288 104 C CA 0.634 59.573 59.018 -0.132 0.000 1.722 104 C CB -1.104 26.623 27.740 -0.023 0.000 2.017 104 C HN 0.560 nan 8.230 nan 0.000 0.488 105 L N 0.288 121.490 121.223 -0.035 0.000 2.042 105 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 105 L C 2.619 179.469 176.870 -0.033 0.000 1.076 105 L CA 1.362 56.214 54.840 0.018 0.000 0.749 105 L CB -0.481 41.646 42.059 0.113 0.000 0.893 105 L HN 0.422 nan 8.230 nan 0.000 0.432 106 L N -1.153 120.035 121.223 -0.059 0.000 1.976 106 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 106 L C 2.569 179.201 176.870 -0.396 0.000 1.071 106 L CA 1.334 56.084 54.840 -0.149 0.000 0.746 106 L CB -0.641 41.391 42.059 -0.046 0.000 0.890 106 L HN 0.082 nan 8.230 nan 0.000 0.432 107 V N -0.143 119.539 119.914 -0.387 0.000 2.250 107 V HA -0.377 3.742 4.120 -0.001 0.000 0.250 107 V C 2.578 178.464 176.094 -0.347 0.000 1.060 107 V CA 2.616 64.682 62.300 -0.391 0.000 1.030 107 V CB -1.097 30.503 31.823 -0.371 0.000 0.643 107 V HN 0.527 nan 8.190 nan 0.000 0.445 108 T N 0.684 115.079 114.554 -0.265 0.000 2.720 108 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 108 T C 1.787 176.298 174.700 -0.315 0.000 1.037 108 T CA 1.963 63.922 62.100 -0.235 0.000 1.144 108 T CB -0.361 68.400 68.868 -0.178 0.000 0.864 108 T HN 0.398 nan 8.240 nan 0.000 0.444 109 L N 0.785 121.811 121.223 -0.328 0.000 2.131 109 L HA 0.120 4.459 4.340 -0.001 0.000 0.206 109 L C 3.087 179.715 176.870 -0.403 0.000 1.087 109 L CA 0.862 55.515 54.840 -0.311 0.000 0.767 109 L CB -0.840 41.166 42.059 -0.088 0.000 0.917 109 L HN 0.178 nan 8.230 nan 0.000 0.441 110 A N 0.699 123.090 122.820 -0.714 0.000 1.948 110 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 110 A C 2.433 179.781 177.584 -0.393 0.000 1.177 110 A CA 2.096 53.649 52.037 -0.806 0.000 0.636 110 A CB -0.630 17.840 19.000 -0.882 0.000 0.815 110 A HN 0.427 nan 8.150 nan 0.000 0.449 111 A N -2.906 119.703 122.820 -0.351 0.000 2.178 111 A HA 0.077 4.397 4.320 -0.001 0.000 0.211 111 A C 1.829 179.176 177.584 -0.394 0.000 1.157 111 A CA 0.869 52.708 52.037 -0.329 0.000 0.780 111 A CB -0.434 18.359 19.000 -0.345 0.000 0.828 111 A HN 0.639 nan 8.150 nan 0.000 0.476 112 H N -1.988 116.912 119.070 -0.283 0.000 2.729 112 H HA 0.258 4.814 4.556 -0.001 0.000 0.263 112 H C -0.454 174.825 175.328 -0.082 0.000 0.961 112 H CA 0.480 56.396 56.048 -0.221 0.000 1.217 112 H CB 0.801 30.270 29.762 -0.489 0.000 1.447 112 H HN 0.257 nan 8.280 nan 0.000 0.496 113 L N 2.050 123.282 121.223 0.016 0.000 2.892 113 L HA 0.255 4.594 4.340 -0.001 0.000 0.251 113 L C -1.644 175.268 176.870 0.071 0.000 1.339 113 L CA -1.740 53.142 54.840 0.071 0.000 0.900 113 L CB 1.200 43.325 42.059 0.110 0.000 1.246 113 L HN -0.117 nan 8.230 nan 0.000 0.524 114 P HA -0.298 nan 4.420 nan 0.000 0.222 114 P C 1.255 178.605 177.300 0.083 0.000 1.159 114 P CA 2.284 65.408 63.100 0.039 0.000 0.920 114 P CB 0.369 32.081 31.700 0.019 0.000 0.793 115 A N -1.569 121.296 122.820 0.074 0.000 2.308 115 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 115 A C 1.785 179.419 177.584 0.084 0.000 1.216 115 A CA 0.392 52.472 52.037 0.072 0.000 0.864 115 A CB -0.285 18.745 19.000 0.049 0.000 0.902 115 A HN 0.090 nan 8.150 nan 0.000 0.499 116 E N -0.945 119.323 120.200 0.113 0.000 2.276 116 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 116 E C 0.183 176.872 176.600 0.150 0.000 0.983 116 E CA 0.177 56.646 56.400 0.115 0.000 0.861 116 E CB -0.372 29.403 29.700 0.124 0.000 0.817 116 E HN 0.549 nan 8.360 nan 0.000 0.485 117 F N 3.913 123.884 119.950 0.034 0.000 2.859 117 F HA 0.030 4.557 4.527 -0.000 0.000 0.315 117 F C 0.694 176.536 175.800 0.069 0.000 1.207 117 F CA -0.256 57.769 58.000 0.041 0.000 1.370 117 F CB -0.497 38.503 39.000 0.001 0.000 1.314 117 F HN -0.220 nan 8.300 nan 0.000 0.555 118 T N -0.957 113.580 114.554 -0.029 0.000 2.766 118 T HA 0.183 4.532 4.350 -0.001 0.000 0.295 118 T C -1.382 173.242 174.700 -0.127 0.000 1.024 118 T CA -1.440 60.637 62.100 -0.037 0.000 1.018 118 T CB 1.154 70.010 68.868 -0.021 0.000 1.002 118 T HN 0.029 nan 8.240 nan 0.000 0.532 119 P HA -0.134 nan 4.420 nan 0.000 0.214 119 P C 1.785 179.009 177.300 -0.126 0.000 1.169 119 P CA 2.001 65.037 63.100 -0.106 0.000 0.908 119 P CB -0.466 31.193 31.700 -0.068 0.000 0.791 120 A N -0.948 121.821 122.820 -0.085 0.000 1.986 120 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 120 A C 2.349 179.890 177.584 -0.072 0.000 1.171 120 A CA 1.994 53.991 52.037 -0.067 0.000 0.640 120 A CB -1.724 17.251 19.000 -0.042 0.000 0.811 120 A HN 0.090 nan 8.150 nan 0.000 0.451 121 V N -1.116 118.734 119.914 -0.106 0.000 2.407 121 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 121 V C 2.331 178.326 176.094 -0.165 0.000 1.041 121 V CA 2.026 64.262 62.300 -0.106 0.000 1.040 121 V CB -0.917 30.853 31.823 -0.088 0.000 0.671 121 V HN 0.869 nan 8.190 nan 0.000 0.455 122 H N 0.320 119.059 119.070 -0.552 0.000 2.387 122 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 122 H C 2.177 177.380 175.328 -0.208 0.000 1.099 122 H CA 1.366 56.995 56.048 -0.698 0.000 1.315 122 H CB 0.139 29.402 29.762 -0.831 0.000 1.380 122 H HN 0.428 nan 8.280 nan 0.000 0.513 123 A N -0.491 122.319 122.820 -0.017 0.000 2.014 123 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 123 A C 2.433 180.044 177.584 0.046 0.000 1.163 123 A CA 1.396 53.431 52.037 -0.004 0.000 0.652 123 A CB -0.299 18.672 19.000 -0.049 0.000 0.808 123 A HN 0.426 nan 8.150 nan 0.000 0.449 124 S N -0.631 115.092 115.700 0.038 0.000 2.470 124 S HA 0.108 4.578 4.470 -0.001 0.000 0.225 124 S C 1.611 176.290 174.600 0.131 0.000 1.006 124 S CA 0.622 58.861 58.200 0.064 0.000 0.934 124 S CB -0.211 63.008 63.200 0.031 0.000 0.778 124 S HN 0.504 nan 8.310 nan 0.000 0.517 125 L N 0.947 122.264 121.223 0.156 0.000 2.209 125 L HA 0.032 4.371 4.340 -0.001 0.000 0.207 125 L C 2.090 179.111 176.870 0.252 0.000 1.094 125 L CA 1.059 56.045 54.840 0.243 0.000 0.790 125 L CB -0.346 41.884 42.059 0.285 0.000 0.932 125 L HN 0.229 nan 8.230 nan 0.000 0.447 126 D N -0.006 120.530 120.400 0.226 0.000 2.224 126 D HA -0.157 4.482 4.640 -0.001 0.000 0.205 126 D C 2.077 178.456 176.300 0.131 0.000 0.965 126 D CA 0.990 55.106 54.000 0.194 0.000 0.852 126 D CB 0.291 41.230 40.800 0.231 0.000 0.947 126 D HN 0.150 nan 8.370 nan 0.000 0.494 127 K N -0.386 120.094 120.400 0.133 0.000 2.044 127 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 127 K C 2.027 178.682 176.600 0.092 0.000 1.049 127 K CA 0.631 56.973 56.287 0.091 0.000 0.945 127 K CB -0.489 32.061 32.500 0.083 0.000 0.724 127 K HN 0.202 nan 8.250 nan 0.000 0.440 128 F N 2.832 122.784 119.950 0.003 0.000 2.091 128 F HA -0.203 4.323 4.527 -0.002 0.000 0.299 128 F C 1.898 177.677 175.800 -0.035 0.000 1.103 128 F CA 1.306 59.290 58.000 -0.026 0.000 1.228 128 F CB -0.382 38.595 39.000 -0.038 0.000 0.984 128 F HN -0.111 nan 8.300 nan 0.000 0.477 129 L N 0.021 121.161 121.223 -0.138 0.000 1.994 129 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 129 L C 2.889 179.641 176.870 -0.197 0.000 1.071 129 L CA 1.370 56.079 54.840 -0.219 0.000 0.745 129 L CB -1.349 40.715 42.059 0.007 0.000 0.892 129 L HN 0.306 nan 8.230 nan 0.000 0.431 130 A N -0.603 122.163 122.820 -0.090 0.000 1.915 130 A HA -0.311 4.008 4.320 -0.001 0.000 0.220 130 A C 2.491 179.982 177.584 -0.154 0.000 1.198 130 A CA 2.562 54.548 52.037 -0.084 0.000 0.647 130 A CB -0.878 18.100 19.000 -0.036 0.000 0.825 130 A HN 0.429 nan 8.150 nan 0.000 0.456 131 S N -0.898 114.687 115.700 -0.192 0.000 2.348 131 S HA -0.136 4.333 4.470 -0.001 0.000 0.221 131 S C 1.899 176.325 174.600 -0.290 0.000 1.033 131 S CA 1.538 59.610 58.200 -0.213 0.000 1.010 131 S CB -0.502 62.580 63.200 -0.196 0.000 0.891 131 S HN 0.397 nan 8.310 nan 0.000 0.442 132 V N 1.157 120.802 119.914 -0.448 0.000 2.594 132 V HA -0.116 4.003 4.120 -0.001 0.000 0.253 132 V C 2.297 178.199 176.094 -0.320 0.000 1.069 132 V CA 1.665 63.717 62.300 -0.413 0.000 1.082 132 V CB -0.779 30.722 31.823 -0.536 0.000 0.680 132 V HN 0.376 nan 8.190 nan 0.000 0.469 133 S N -0.548 114.980 115.700 -0.286 0.000 2.395 133 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 133 S C 2.143 176.497 174.600 -0.409 0.000 1.027 133 S CA 1.654 59.653 58.200 -0.335 0.000 0.965 133 S CB -0.235 62.861 63.200 -0.174 0.000 0.812 133 S HN 0.648 nan 8.310 nan 0.000 0.482 134 T N 1.685 116.072 114.554 -0.279 0.000 2.788 134 T HA -0.024 4.325 4.350 -0.001 0.000 0.268 134 T C 1.819 176.370 174.700 -0.249 0.000 1.044 134 T CA 0.896 62.853 62.100 -0.239 0.000 1.139 134 T CB -0.228 68.546 68.868 -0.158 0.000 0.867 134 T HN 0.137 nan 8.240 nan 0.000 0.454 135 V N 1.228 120.995 119.914 -0.246 0.000 2.453 135 V HA 0.018 4.137 4.120 -0.001 0.000 0.247 135 V C 2.088 178.028 176.094 -0.256 0.000 1.048 135 V CA 1.266 63.439 62.300 -0.212 0.000 1.049 135 V CB -0.368 31.347 31.823 -0.179 0.000 0.672 135 V HN 0.468 nan 8.190 nan 0.000 0.457 136 L N -0.777 120.223 121.223 -0.371 0.000 2.599 136 L HA 0.040 4.379 4.340 -0.001 0.000 0.230 136 L C 1.750 178.332 176.870 -0.481 0.000 1.141 136 L CA 0.811 55.398 54.840 -0.421 0.000 0.877 136 L CB -0.139 41.589 42.059 -0.551 0.000 1.009 136 L HN 0.256 nan 8.230 nan 0.000 0.447 137 T N -2.249 112.031 114.554 -0.457 0.000 3.058 137 T HA 0.036 4.385 4.350 -0.001 0.000 0.278 137 T C 1.578 176.153 174.700 -0.210 0.000 0.974 137 T CA 0.590 62.428 62.100 -0.437 0.000 0.893 137 T CB 0.322 68.822 68.868 -0.614 0.000 1.138 137 T HN 0.360 nan 8.240 nan 0.000 0.529 138 S N 0.400 115.997 115.700 -0.171 0.000 2.524 138 S HA 0.204 4.673 4.470 -0.001 0.000 0.216 138 S C 1.429 175.996 174.600 -0.055 0.000 0.987 138 S CA -0.045 58.096 58.200 -0.098 0.000 0.909 138 S CB -0.103 63.033 63.200 -0.107 0.000 0.781 138 S HN 0.275 nan 8.310 nan 0.000 0.521 139 K N 0.313 120.661 120.400 -0.087 0.000 2.437 139 K HA 0.168 4.487 4.320 -0.001 0.000 0.198 139 K C 0.404 177.000 176.600 -0.006 0.000 1.024 139 K CA -0.187 56.034 56.287 -0.110 0.000 1.148 139 K CB -0.193 32.133 32.500 -0.290 0.000 0.860 139 K HN 0.366 nan 8.250 nan 0.000 0.515 140 Y N 2.903 123.156 120.300 -0.078 0.000 2.651 140 Y HA -0.236 4.313 4.550 -0.002 0.000 0.293 140 Y C 0.699 176.620 175.900 0.035 0.000 1.151 140 Y CA 0.866 58.962 58.100 -0.007 0.000 1.362 140 Y CB -0.010 38.438 38.460 -0.020 0.000 0.973 140 Y HN 0.139 nan 8.280 nan 0.000 0.561 141 R N 0.000 120.532 120.500 0.054 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.101 56.100 0.002 0.000 0.921 141 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535