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 1dxt_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 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 3.665 124.903 121.223 0.025 0.000 2.319 2 L HA 0.542 4.874 4.340 -0.013 0.000 0.280 2 L C 1.038 177.919 176.870 0.018 0.000 1.099 2 L CA 0.202 55.063 54.840 0.036 0.000 0.828 2 L CB 1.569 43.666 42.059 0.063 0.000 1.150 2 L HN 0.964 nan 8.230 nan 0.000 0.442 3 S N 3.157 118.864 115.700 0.012 0.000 2.645 3 S HA 0.357 4.819 4.470 -0.013 0.000 0.266 3 S C -1.874 172.726 174.600 0.001 0.000 1.258 3 S CA -1.165 57.037 58.200 0.004 0.000 0.990 3 S CB 1.050 64.250 63.200 0.000 0.000 0.967 3 S HN 0.403 nan 8.310 nan 0.000 0.556 4 P HA 0.019 nan 4.420 nan 0.000 0.217 4 P C 1.503 178.797 177.300 -0.011 0.000 1.150 4 P CA 1.744 64.840 63.100 -0.007 0.000 0.832 4 P CB -0.301 31.395 31.700 -0.007 0.000 0.787 5 A N 0.112 122.927 122.820 -0.009 0.000 1.902 5 A HA -0.214 4.098 4.320 -0.013 0.000 0.217 5 A C 2.033 179.610 177.584 -0.012 0.000 1.181 5 A CA 1.944 53.974 52.037 -0.010 0.000 0.623 5 A CB -1.434 17.561 19.000 -0.009 0.000 0.818 5 A HN 0.082 nan 8.150 nan 0.000 0.443 6 D N 0.077 120.473 120.400 -0.008 0.000 2.116 6 D HA -0.172 4.460 4.640 -0.013 0.000 0.193 6 D C 1.889 178.172 176.300 -0.029 0.000 0.998 6 D CA 1.650 55.647 54.000 -0.005 0.000 0.836 6 D CB -0.319 40.491 40.800 0.017 0.000 0.951 6 D HN 0.523 nan 8.370 nan 0.000 0.449 7 K N 0.046 120.428 120.400 -0.031 0.000 2.103 7 K HA -0.085 4.228 4.320 -0.013 0.000 0.207 7 K C 2.217 178.776 176.600 -0.068 0.000 1.048 7 K CA 1.218 57.468 56.287 -0.062 0.000 0.930 7 K CB -0.204 32.270 32.500 -0.043 0.000 0.716 7 K HN 0.068 nan 8.250 nan 0.000 0.444 8 T N 1.397 115.927 114.554 -0.040 0.000 2.777 8 T HA -0.086 4.257 4.350 -0.013 0.000 0.266 8 T C 1.557 176.241 174.700 -0.026 0.000 1.040 8 T CA 1.252 63.334 62.100 -0.030 0.000 1.141 8 T CB -0.233 68.625 68.868 -0.018 0.000 0.868 8 T HN 0.196 nan 8.240 nan 0.000 0.444 9 N N 1.024 119.709 118.700 -0.025 0.000 2.069 9 N HA -0.072 4.660 4.740 -0.013 0.000 0.191 9 N C 1.985 177.488 175.510 -0.012 0.000 1.031 9 N CA 0.822 53.866 53.050 -0.011 0.000 0.852 9 N CB -0.845 37.637 38.487 -0.009 0.000 1.018 9 N HN 0.209 nan 8.380 nan 0.000 0.423 10 V N 1.780 121.653 119.914 -0.069 0.000 2.295 10 V HA -0.205 3.907 4.120 -0.013 0.000 0.246 10 V C 2.108 178.159 176.094 -0.072 0.000 1.049 10 V CA 1.551 63.762 62.300 -0.148 0.000 1.024 10 V CB -0.409 31.142 31.823 -0.453 0.000 0.648 10 V HN 0.343 nan 8.190 nan 0.000 0.447 11 K N 0.433 120.784 120.400 -0.082 0.000 2.147 11 K HA -0.086 4.226 4.320 -0.013 0.000 0.205 11 K C 2.278 178.907 176.600 0.048 0.000 1.049 11 K CA 1.395 57.673 56.287 -0.014 0.000 0.936 11 K CB -0.375 32.101 32.500 -0.040 0.000 0.722 11 K HN 0.484 nan 8.250 nan 0.000 0.446 12 A N 1.806 124.646 122.820 0.033 0.000 1.855 12 A HA -0.050 4.262 4.320 -0.013 0.000 0.215 12 A C 2.446 180.075 177.584 0.075 0.000 1.191 12 A CA 1.670 53.733 52.037 0.044 0.000 0.613 12 A CB -0.701 18.316 19.000 0.029 0.000 0.829 12 A HN 0.298 nan 8.150 nan 0.000 0.442 13 A N -1.673 121.208 122.820 0.103 0.000 1.902 13 A HA -0.182 4.130 4.320 -0.013 0.000 0.217 13 A C 2.147 179.831 177.584 0.165 0.000 1.181 13 A CA 1.321 53.445 52.037 0.145 0.000 0.623 13 A CB -0.869 18.244 19.000 0.188 0.000 0.818 13 A HN 0.817 nan 8.150 nan 0.000 0.443 14 W N 0.680 121.982 121.300 0.003 0.000 2.402 14 W HA -0.110 4.542 4.660 -0.013 0.000 0.286 14 W C 2.130 178.655 176.519 0.011 0.000 1.221 14 W CA 1.323 58.674 57.345 0.009 0.000 1.257 14 W CB -0.359 29.074 29.460 -0.045 0.000 1.120 14 W HN 0.413 nan 8.180 nan 0.000 0.551 15 G N 0.790 109.654 108.800 0.107 0.000 2.446 15 G HA2 -0.312 3.640 3.960 -0.013 0.000 0.217 15 G HA3 -0.312 3.640 3.960 -0.013 0.000 0.217 15 G C 1.641 176.517 174.900 -0.040 0.000 1.168 15 G CA 0.968 46.084 45.100 0.028 0.000 0.771 15 G HN 0.026 nan 8.290 nan 0.000 0.551 16 K N 0.320 120.710 120.400 -0.016 0.000 2.152 16 K HA -0.034 4.278 4.320 -0.013 0.000 0.206 16 K C 2.664 179.234 176.600 -0.051 0.000 1.048 16 K CA 0.863 57.144 56.287 -0.011 0.000 0.933 16 K CB -0.531 31.988 32.500 0.031 0.000 0.721 16 K HN 0.261 nan 8.250 nan 0.000 0.447 17 V N 0.078 119.890 119.914 -0.170 0.000 2.295 17 V HA -0.216 3.896 4.120 -0.013 0.000 0.246 17 V C 1.918 177.822 176.094 -0.316 0.000 1.049 17 V CA 1.822 63.947 62.300 -0.293 0.000 1.024 17 V CB -1.076 30.316 31.823 -0.719 0.000 0.648 17 V HN 0.684 nan 8.190 nan 0.000 0.447 18 G N 0.150 108.744 108.800 -0.343 0.000 2.665 18 G HA2 -0.388 3.564 3.960 -0.013 0.000 0.326 18 G HA3 -0.388 3.564 3.960 -0.013 0.000 0.326 18 G C 1.121 175.826 174.900 -0.324 0.000 1.231 18 G CA 0.844 45.786 45.100 -0.263 0.000 0.992 18 G HN 1.237 nan 8.290 nan 0.000 0.549 19 A N -0.982 121.614 122.820 -0.373 0.000 2.206 19 A HA 0.266 4.578 4.320 -0.013 0.000 0.211 19 A C 1.683 178.913 177.584 -0.589 0.000 1.158 19 A CA 1.713 53.495 52.037 -0.424 0.000 0.761 19 A CB -0.353 18.410 19.000 -0.394 0.000 0.801 19 A HN 0.699 nan 8.150 nan 0.000 0.473 20 H N -0.876 117.910 119.070 -0.474 0.000 2.539 20 H HA 0.292 4.840 4.556 -0.013 0.000 0.269 20 H C 2.241 177.075 175.328 -0.824 0.000 0.980 20 H CA 0.541 56.155 56.048 -0.723 0.000 1.152 20 H CB -0.111 28.865 29.762 -1.309 0.000 1.407 20 H HN 0.535 nan 8.280 nan 0.000 0.564 21 A N 1.077 123.594 122.820 -0.505 0.000 1.915 21 A HA -0.218 4.094 4.320 -0.013 0.000 0.220 21 A C 2.772 180.274 177.584 -0.137 0.000 1.198 21 A CA 2.019 53.852 52.037 -0.340 0.000 0.647 21 A CB -1.210 17.677 19.000 -0.188 0.000 0.825 21 A HN 0.470 nan 8.150 nan 0.000 0.456 22 G N -0.955 107.778 108.800 -0.111 0.000 2.418 22 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.217 22 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.217 22 G C 1.511 176.397 174.900 -0.023 0.000 1.158 22 G CA 1.120 46.198 45.100 -0.036 0.000 0.771 22 G HN 0.709 nan 8.290 nan 0.000 0.545 23 E N -0.722 119.436 120.200 -0.071 0.000 2.152 23 E HA -0.123 4.220 4.350 -0.013 0.000 0.192 23 E C 2.034 178.703 176.600 0.116 0.000 0.983 23 E CA 0.545 56.950 56.400 0.007 0.000 0.818 23 E CB -0.151 29.546 29.700 -0.005 0.000 0.758 23 E HN 0.473 nan 8.360 nan 0.000 0.467 24 Y N 0.294 120.527 120.300 -0.111 0.000 2.200 24 Y HA 0.040 4.582 4.550 -0.013 0.000 0.290 24 Y C 2.569 178.444 175.900 -0.042 0.000 1.137 24 Y CA 1.008 59.024 58.100 -0.140 0.000 1.163 24 Y CB -1.249 37.084 38.460 -0.211 0.000 0.988 24 Y HN 0.155 nan 8.280 nan 0.000 0.518 25 G N -0.258 108.634 108.800 0.153 0.000 2.418 25 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.217 25 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.217 25 G C 1.961 176.898 174.900 0.062 0.000 1.158 25 G CA 1.229 46.393 45.100 0.107 0.000 0.771 25 G HN 0.450 nan 8.290 nan 0.000 0.545 26 A N 0.574 123.435 122.820 0.068 0.000 1.930 26 A HA -0.010 4.303 4.320 -0.013 0.000 0.217 26 A C 2.156 179.776 177.584 0.060 0.000 1.175 26 A CA 1.977 54.054 52.037 0.066 0.000 0.627 26 A CB -0.412 18.630 19.000 0.069 0.000 0.815 26 A HN 0.490 nan 8.150 nan 0.000 0.443 27 E N -0.090 120.156 120.200 0.076 0.000 2.106 27 E HA -0.087 4.255 4.350 -0.013 0.000 0.192 27 E C 2.115 178.721 176.600 0.010 0.000 0.984 27 E CA 0.906 57.347 56.400 0.068 0.000 0.806 27 E CB -0.242 29.514 29.700 0.093 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.458 28 A N 1.193 124.012 122.820 -0.002 0.000 1.902 28 A HA -0.156 4.156 4.320 -0.013 0.000 0.217 28 A C 2.198 179.706 177.584 -0.126 0.000 1.181 28 A CA 1.147 53.158 52.037 -0.043 0.000 0.623 28 A CB -0.642 18.354 19.000 -0.007 0.000 0.818 28 A HN 0.304 nan 8.150 nan 0.000 0.443 29 L N -0.915 120.205 121.223 -0.172 0.000 2.017 29 L HA -0.214 4.118 4.340 -0.013 0.000 0.208 29 L C 2.677 179.199 176.870 -0.579 0.000 1.073 29 L CA 1.908 56.465 54.840 -0.472 0.000 0.745 29 L CB -0.569 41.280 42.059 -0.350 0.000 0.894 29 L HN 0.626 nan 8.230 nan 0.000 0.432 30 E N 0.499 120.606 120.200 -0.155 0.000 2.118 30 E HA -0.249 4.093 4.350 -0.013 0.000 0.195 30 E C 2.328 178.927 176.600 -0.002 0.000 0.992 30 E CA 1.206 57.635 56.400 0.048 0.000 0.804 30 E CB 0.086 29.875 29.700 0.147 0.000 0.741 30 E HN 0.346 nan 8.360 nan 0.000 0.458 31 R N -0.037 120.431 120.500 -0.053 0.000 2.081 31 R HA -0.124 4.208 4.340 -0.013 0.000 0.235 31 R C 2.581 178.863 176.300 -0.031 0.000 1.131 31 R CA 1.784 57.858 56.100 -0.043 0.000 0.960 31 R CB -0.374 29.896 30.300 -0.050 0.000 0.856 31 R HN 0.349 nan 8.270 nan 0.000 0.436 32 M N 0.071 119.626 119.600 -0.076 0.000 2.086 32 M HA -0.167 4.306 4.480 -0.013 0.000 0.261 32 M C 1.393 177.755 176.300 0.103 0.000 1.067 32 M CA 1.770 57.094 55.300 0.041 0.000 1.116 32 M CB -0.033 32.480 32.600 -0.144 0.000 1.348 32 M HN 0.021 nan 8.290 nan 0.000 0.407 33 F N 0.536 120.530 119.950 0.072 0.000 2.161 33 F HA -0.167 4.351 4.527 -0.015 0.000 0.300 33 F C 2.135 177.952 175.800 0.028 0.000 1.089 33 F CA 1.197 59.227 58.000 0.050 0.000 1.282 33 F CB -1.077 37.927 39.000 0.006 0.000 1.010 33 F HN 0.174 nan 8.300 nan 0.000 0.485 34 L N -1.479 119.846 121.223 0.169 0.000 2.102 34 L HA -0.119 4.213 4.340 -0.013 0.000 0.202 34 L C 2.410 179.243 176.870 -0.062 0.000 1.076 34 L CA 0.946 55.816 54.840 0.050 0.000 0.761 34 L CB -0.421 41.650 42.059 0.019 0.000 0.921 34 L HN -0.040 nan 8.230 nan 0.000 0.444 35 S N -0.860 114.728 115.700 -0.187 0.000 2.414 35 S HA 0.052 4.514 4.470 -0.013 0.000 0.227 35 S C 0.140 174.290 174.600 -0.750 0.000 1.022 35 S CA 0.700 58.573 58.200 -0.545 0.000 0.958 35 S CB 0.058 62.743 63.200 -0.860 0.000 0.797 35 S HN 0.182 nan 8.310 nan 0.000 0.493 36 F N 1.197 121.203 119.950 0.093 0.000 2.550 36 F HA 0.383 4.918 4.527 0.014 0.000 0.348 36 F C -2.104 173.781 175.800 0.142 0.000 1.219 36 F CA -2.516 55.545 58.000 0.102 0.000 1.203 36 F CB 1.067 40.124 39.000 0.095 0.000 1.436 36 F HN -0.047 nan 8.300 nan 0.000 0.541 37 P HA -0.156 nan 4.420 nan 0.000 0.221 37 P C 1.748 179.168 177.300 0.199 0.000 1.145 37 P CA 1.329 64.540 63.100 0.186 0.000 0.795 37 P CB 0.240 32.003 31.700 0.104 0.000 0.775 38 T N -0.304 114.376 114.554 0.210 0.000 2.929 38 T HA -0.086 4.256 4.350 -0.013 0.000 0.271 38 T C 1.650 176.497 174.700 0.246 0.000 1.085 38 T CA 1.984 64.193 62.100 0.181 0.000 1.125 38 T CB -0.786 68.184 68.868 0.171 0.000 0.874 38 T HN 0.347 nan 8.240 nan 0.000 0.494 39 T N -0.681 114.083 114.554 0.349 0.000 3.035 39 T HA 0.066 4.408 4.350 -0.013 0.000 0.268 39 T C 1.742 176.793 174.700 0.584 0.000 1.109 39 T CA 0.649 63.044 62.100 0.492 0.000 1.119 39 T CB -0.218 68.913 68.868 0.438 0.000 0.900 39 T HN 0.369 nan 8.240 nan 0.000 0.503 40 K N 1.355 121.985 120.400 0.383 0.000 2.362 40 K HA -0.057 4.255 4.320 -0.013 0.000 0.200 40 K C 2.595 179.291 176.600 0.161 0.000 1.046 40 K CA 1.483 57.895 56.287 0.208 0.000 0.952 40 K CB -0.440 32.074 32.500 0.023 0.000 0.753 40 K HN 0.685 nan 8.250 nan 0.000 0.466 41 T N -1.657 112.943 114.554 0.077 0.000 2.897 41 T HA -0.182 4.160 4.350 -0.013 0.000 0.271 41 T C 1.486 176.006 174.700 -0.301 0.000 1.084 41 T CA 1.036 63.045 62.100 -0.152 0.000 1.123 41 T CB -0.318 68.386 68.868 -0.274 0.000 0.865 41 T HN 0.209 nan 8.240 nan 0.000 0.496 42 Y N -0.160 120.139 120.300 -0.002 0.000 2.482 42 Y HA 0.422 4.961 4.550 -0.019 0.000 0.270 42 Y C 0.555 176.108 175.900 -0.578 0.000 1.152 42 Y CA -0.772 57.157 58.100 -0.284 0.000 1.292 42 Y CB 0.143 38.368 38.460 -0.393 0.000 1.070 42 Y HN 0.250 nan 8.280 nan 0.000 0.528 43 F N 0.464 120.417 119.950 0.005 0.000 2.831 43 F HA 0.335 4.851 4.527 -0.018 0.000 0.355 43 F C -1.692 174.052 175.800 -0.093 0.000 1.341 43 F CA -2.073 55.803 58.000 -0.207 0.000 1.201 43 F CB 0.450 39.163 39.000 -0.477 0.000 1.058 43 F HN -0.099 nan 8.300 nan 0.000 0.514 44 P HA -0.172 nan 4.420 nan 0.000 0.226 44 P C 1.027 178.442 177.300 0.191 0.000 1.153 44 P CA 1.486 64.659 63.100 0.122 0.000 0.777 44 P CB -0.114 31.622 31.700 0.061 0.000 0.794 45 H N -2.965 116.167 119.070 0.103 0.000 2.539 45 H HA 0.243 4.790 4.556 -0.015 0.000 0.269 45 H C -0.092 175.445 175.328 0.349 0.000 0.980 45 H CA -0.669 55.484 56.048 0.177 0.000 1.152 45 H CB -0.767 29.091 29.762 0.160 0.000 1.407 45 H HN 0.007 nan 8.280 nan 0.000 0.564 46 F N 1.774 121.563 119.950 -0.269 0.000 2.470 46 F HA 0.253 4.774 4.527 -0.009 0.000 0.329 46 F C 0.186 175.913 175.800 -0.123 0.000 1.072 46 F CA -1.897 55.967 58.000 -0.225 0.000 0.989 46 F CB 1.615 40.477 39.000 -0.230 0.000 1.193 46 F HN -0.027 nan 8.300 nan 0.000 0.481 47 D N 2.680 123.072 120.400 -0.014 0.000 2.365 47 D HA 0.199 4.832 4.640 -0.013 0.000 0.237 47 D C 0.246 176.539 176.300 -0.011 0.000 1.190 47 D CA 0.210 54.193 54.000 -0.028 0.000 0.867 47 D CB 0.370 41.135 40.800 -0.060 0.000 1.050 47 D HN 0.478 nan 8.370 nan 0.000 0.491 48 L N 2.681 123.890 121.223 -0.024 0.000 2.629 48 L HA 0.108 4.440 4.340 -0.013 0.000 0.230 48 L C 0.868 177.740 176.870 0.003 0.000 1.151 48 L CA -0.309 54.493 54.840 -0.065 0.000 0.924 48 L CB -0.456 41.433 42.059 -0.283 0.000 1.137 48 L HN 0.328 nan 8.230 nan 0.000 0.457 49 S N -1.754 113.954 115.700 0.013 0.000 2.572 49 S HA 0.010 4.472 4.470 -0.013 0.000 0.279 49 S C 0.118 174.765 174.600 0.077 0.000 1.341 49 S CA -0.548 57.681 58.200 0.048 0.000 1.043 49 S CB 0.487 63.704 63.200 0.028 0.000 0.887 49 S HN 0.327 nan 8.310 nan 0.000 0.516 50 H N 1.703 120.793 119.070 0.034 0.000 3.157 50 H HA 0.319 4.867 4.556 -0.014 0.000 0.299 50 H C 1.595 176.943 175.328 0.034 0.000 0.961 50 H CA 1.454 57.528 56.048 0.043 0.000 1.428 50 H CB -0.564 29.218 29.762 0.033 0.000 1.459 50 H HN 1.258 nan 8.280 nan 0.000 0.566 51 G N 3.450 111.939 108.800 -0.519 0.000 2.143 51 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.249 51 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.249 51 G C 0.435 175.235 174.900 -0.167 0.000 0.981 51 G CA 0.532 45.390 45.100 -0.404 0.000 0.665 51 G HN 1.151 nan 8.290 nan 0.000 0.528 52 S N -0.293 115.347 115.700 -0.100 0.000 2.568 52 S HA 0.591 5.053 4.470 -0.013 0.000 0.282 52 S C 1.828 176.383 174.600 -0.075 0.000 1.338 52 S CA 0.586 58.741 58.200 -0.074 0.000 1.045 52 S CB 1.626 64.789 63.200 -0.062 0.000 0.873 52 S HN 1.772 nan 8.310 nan 0.000 0.516 53 A N 2.258 125.027 122.820 -0.085 0.000 1.972 53 A HA -0.108 4.204 4.320 -0.013 0.000 0.219 53 A C 2.334 179.857 177.584 -0.103 0.000 1.169 53 A CA 1.660 53.650 52.037 -0.078 0.000 0.635 53 A CB -0.948 18.007 19.000 -0.075 0.000 0.810 53 A HN 0.945 nan 8.150 nan 0.000 0.446 54 Q N -0.665 119.012 119.800 -0.205 0.000 2.050 54 Q HA -0.118 4.214 4.340 -0.013 0.000 0.202 54 Q C 2.144 178.054 176.000 -0.151 0.000 0.980 54 Q CA 1.797 57.347 55.803 -0.422 0.000 0.840 54 Q CB -0.279 27.892 28.738 -0.946 0.000 0.898 54 Q HN 0.498 nan 8.270 nan 0.000 0.424 55 V N 0.978 120.900 119.914 0.014 0.000 2.358 55 V HA -0.259 3.853 4.120 -0.013 0.000 0.246 55 V C 1.930 178.125 176.094 0.167 0.000 1.047 55 V CA 1.807 64.243 62.300 0.226 0.000 1.035 55 V CB -0.384 31.573 31.823 0.224 0.000 0.658 55 V HN 0.289 nan 8.190 nan 0.000 0.452 56 K N 0.461 120.903 120.400 0.070 0.000 2.026 56 K HA -0.094 4.218 4.320 -0.013 0.000 0.208 56 K C 2.279 178.922 176.600 0.072 0.000 1.048 56 K CA 1.530 57.848 56.287 0.051 0.000 0.929 56 K CB -0.740 31.765 32.500 0.007 0.000 0.713 56 K HN 0.529 nan 8.250 nan 0.000 0.439 57 G N 0.456 109.299 108.800 0.072 0.000 2.421 57 G HA2 -0.315 3.637 3.960 -0.013 0.000 0.216 57 G HA3 -0.315 3.637 3.960 -0.013 0.000 0.216 57 G C 1.337 176.343 174.900 0.176 0.000 1.171 57 G CA 1.276 46.433 45.100 0.095 0.000 0.775 57 G HN 0.331 nan 8.290 nan 0.000 0.543 58 H N 0.805 119.982 119.070 0.177 0.000 2.353 58 H HA -0.005 4.542 4.556 -0.015 0.000 0.300 58 H C 2.721 178.163 175.328 0.189 0.000 1.090 58 H CA 1.890 58.098 56.048 0.266 0.000 1.327 58 H CB -0.612 29.436 29.762 0.477 0.000 1.383 58 H HN 0.238 nan 8.280 nan 0.000 0.508 59 G N 0.460 109.315 108.800 0.092 0.000 2.442 59 G HA2 -0.306 3.646 3.960 -0.013 0.000 0.219 59 G HA3 -0.306 3.646 3.960 -0.013 0.000 0.219 59 G C 1.739 176.647 174.900 0.014 0.000 1.141 59 G CA 0.807 45.921 45.100 0.024 0.000 0.763 59 G HN 0.393 nan 8.290 nan 0.000 0.554 60 K N 0.494 120.914 120.400 0.033 0.000 2.025 60 K HA -0.054 4.258 4.320 -0.013 0.000 0.207 60 K C 2.506 179.131 176.600 0.040 0.000 1.049 60 K CA 1.166 57.474 56.287 0.037 0.000 0.933 60 K CB -0.177 32.346 32.500 0.038 0.000 0.714 60 K HN 0.212 nan 8.250 nan 0.000 0.438 61 K N 0.275 120.691 120.400 0.027 0.000 2.097 61 K HA -0.085 4.227 4.320 -0.013 0.000 0.205 61 K C 2.069 178.674 176.600 0.008 0.000 1.050 61 K CA 1.122 57.431 56.287 0.036 0.000 0.938 61 K CB -0.034 32.511 32.500 0.076 0.000 0.718 61 K HN -0.016 nan 8.250 nan 0.000 0.442 62 V N 1.555 121.421 119.914 -0.080 0.000 2.295 62 V HA -0.267 3.845 4.120 -0.013 0.000 0.246 62 V C 2.407 178.546 176.094 0.075 0.000 1.049 62 V CA 2.092 64.370 62.300 -0.037 0.000 1.024 62 V CB -0.699 31.062 31.823 -0.104 0.000 0.648 62 V HN 0.351 nan 8.190 nan 0.000 0.447 63 A N -0.106 122.787 122.820 0.122 0.000 1.902 63 A HA -0.261 4.051 4.320 -0.013 0.000 0.217 63 A C 1.971 179.713 177.584 0.264 0.000 1.181 63 A CA 2.107 54.302 52.037 0.263 0.000 0.623 63 A CB -0.670 18.450 19.000 0.199 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.443 64 D N 0.096 120.592 120.400 0.159 0.000 2.097 64 D HA -0.065 4.567 4.640 -0.013 0.000 0.195 64 D C 2.247 178.620 176.300 0.122 0.000 0.989 64 D CA 1.633 55.717 54.000 0.140 0.000 0.827 64 D CB -0.483 40.376 40.800 0.098 0.000 0.966 64 D HN 0.419 nan 8.370 nan 0.000 0.456 65 A N 0.424 123.300 122.820 0.093 0.000 1.902 65 A HA -0.150 4.162 4.320 -0.013 0.000 0.217 65 A C 2.073 179.676 177.584 0.032 0.000 1.181 65 A CA 0.965 53.041 52.037 0.064 0.000 0.623 65 A CB -0.605 18.429 19.000 0.057 0.000 0.818 65 A HN 0.146 nan 8.150 nan 0.000 0.443 66 L N -0.182 121.051 121.223 0.017 0.000 2.046 66 L HA -0.112 4.221 4.340 -0.013 0.000 0.208 66 L C 2.705 179.425 176.870 -0.249 0.000 1.077 66 L CA 2.407 57.164 54.840 -0.138 0.000 0.747 66 L CB -1.469 40.477 42.059 -0.187 0.000 0.896 66 L HN 0.390 nan 8.230 nan 0.000 0.432 67 T N -0.719 113.821 114.554 -0.023 0.000 2.746 67 T HA -0.201 4.141 4.350 -0.013 0.000 0.267 67 T C 1.733 176.460 174.700 0.045 0.000 1.039 67 T CA 1.512 63.662 62.100 0.084 0.000 1.142 67 T CB -0.309 68.781 68.868 0.370 0.000 0.866 67 T HN 0.304 nan 8.240 nan 0.000 0.444 68 N N 1.675 120.431 118.700 0.094 0.000 2.069 68 N HA -0.078 4.654 4.740 -0.013 0.000 0.191 68 N C 1.920 177.549 175.510 0.198 0.000 1.031 68 N CA 1.774 54.924 53.050 0.167 0.000 0.852 68 N CB -0.563 38.000 38.487 0.126 0.000 1.018 68 N HN 0.364 nan 8.380 nan 0.000 0.423 69 A N -0.022 122.858 122.820 0.101 0.000 1.933 69 A HA -0.048 4.264 4.320 -0.013 0.000 0.218 69 A C 2.481 180.145 177.584 0.133 0.000 1.175 69 A CA 1.630 53.751 52.037 0.140 0.000 0.628 69 A CB -0.850 18.216 19.000 0.109 0.000 0.814 69 A HN 0.188 nan 8.150 nan 0.000 0.444 70 V N -0.131 119.763 119.914 -0.033 0.000 2.343 70 V HA -0.240 3.873 4.120 -0.013 0.000 0.247 70 V C 3.041 179.049 176.094 -0.144 0.000 1.051 70 V CA 1.852 64.013 62.300 -0.231 0.000 1.036 70 V CB -1.221 30.332 31.823 -0.451 0.000 0.654 70 V HN 0.608 nan 8.190 nan 0.000 0.451 71 A N -1.085 121.662 122.820 -0.121 0.000 1.978 71 A HA -0.196 4.116 4.320 -0.013 0.000 0.220 71 A C 1.617 178.891 177.584 -0.516 0.000 1.170 71 A CA 1.498 53.368 52.037 -0.277 0.000 0.636 71 A CB -0.483 18.354 19.000 -0.273 0.000 0.810 71 A HN 0.728 nan 8.150 nan 0.000 0.448 72 H N -1.360 117.711 119.070 0.002 0.000 2.528 72 H HA 0.238 4.786 4.556 -0.014 0.000 0.256 72 H C 1.112 176.452 175.328 0.020 0.000 1.204 72 H CA 0.049 56.103 56.048 0.010 0.000 0.955 72 H CB 0.261 30.030 29.762 0.013 0.000 1.817 72 H HN 0.218 nan 8.280 nan 0.000 0.579 73 V N 0.579 120.521 119.914 0.046 0.000 2.688 73 V HA -0.201 3.912 4.120 -0.013 0.000 0.256 73 V C 1.404 177.536 176.094 0.064 0.000 1.084 73 V CA 1.913 64.255 62.300 0.069 0.000 1.103 73 V CB 0.064 31.886 31.823 -0.001 0.000 0.688 73 V HN 0.419 nan 8.190 nan 0.000 0.480 74 D N -0.592 119.836 120.400 0.047 0.000 2.323 74 D HA -0.008 4.625 4.640 -0.013 0.000 0.209 74 D C 0.693 177.021 176.300 0.048 0.000 0.973 74 D CA 0.911 54.934 54.000 0.039 0.000 0.874 74 D CB 0.202 41.017 40.800 0.024 0.000 0.930 74 D HN 0.520 nan 8.370 nan 0.000 0.521 75 D N -0.390 120.053 120.400 0.072 0.000 2.938 75 D HA 0.173 4.805 4.640 -0.013 0.000 0.369 75 D C 1.445 177.780 176.300 0.057 0.000 1.301 75 D CA -0.089 53.947 54.000 0.061 0.000 0.805 75 D CB 0.186 41.030 40.800 0.073 0.000 1.161 75 D HN -0.175 nan 8.370 nan 0.000 0.474 76 M N 0.009 119.639 119.600 0.050 0.000 2.080 76 M HA -0.048 4.424 4.480 -0.013 0.000 0.260 76 M C -0.772 175.523 176.300 -0.010 0.000 1.068 76 M CA 1.713 57.030 55.300 0.029 0.000 1.109 76 M CB -1.229 31.380 32.600 0.015 0.000 1.342 76 M HN 0.124 nan 8.290 nan 0.000 0.405 77 P HA -0.156 nan 4.420 nan 0.000 0.216 77 P C 0.522 177.808 177.300 -0.024 0.000 1.157 77 P CA 1.584 64.667 63.100 -0.027 0.000 0.880 77 P CB -0.240 31.447 31.700 -0.022 0.000 0.791 78 N N -0.811 117.877 118.700 -0.021 0.000 2.171 78 N HA -0.056 4.676 4.740 -0.013 0.000 0.184 78 N C 1.797 177.273 175.510 -0.056 0.000 1.021 78 N CA 1.103 54.134 53.050 -0.031 0.000 0.854 78 N CB -0.769 37.703 38.487 -0.026 0.000 0.994 78 N HN 0.017 nan 8.380 nan 0.000 0.426 79 A N 0.727 123.505 122.820 -0.070 0.000 1.933 79 A HA -0.029 4.283 4.320 -0.013 0.000 0.218 79 A C 1.713 179.258 177.584 -0.065 0.000 1.175 79 A CA 1.090 53.052 52.037 -0.124 0.000 0.628 79 A CB -0.479 18.454 19.000 -0.112 0.000 0.814 79 A HN 0.236 nan 8.150 nan 0.000 0.444 80 L N -0.720 120.481 121.223 -0.036 0.000 2.700 80 L HA 0.107 4.439 4.340 -0.013 0.000 0.234 80 L C 2.183 179.048 176.870 -0.008 0.000 1.156 80 L CA 0.287 55.115 54.840 -0.020 0.000 0.946 80 L CB -0.008 42.028 42.059 -0.039 0.000 1.216 80 L HN 0.398 nan 8.230 nan 0.000 0.493 81 S N 1.104 116.797 115.700 -0.011 0.000 2.372 81 S HA -0.300 4.162 4.470 -0.013 0.000 0.227 81 S C 2.205 176.820 174.600 0.024 0.000 1.044 81 S CA 1.974 60.176 58.200 0.002 0.000 1.050 81 S CB 0.091 63.290 63.200 -0.001 0.000 0.901 81 S HN 0.565 nan 8.310 nan 0.000 0.447 82 A N 0.572 123.409 122.820 0.029 0.000 1.902 82 A HA 0.006 4.319 4.320 -0.013 0.000 0.217 82 A C 2.094 179.723 177.584 0.074 0.000 1.181 82 A CA 1.470 53.535 52.037 0.047 0.000 0.623 82 A CB -0.701 18.324 19.000 0.041 0.000 0.818 82 A HN 0.512 nan 8.150 nan 0.000 0.443 83 L N 0.655 121.932 121.223 0.091 0.000 2.156 83 L HA -0.083 4.249 4.340 -0.013 0.000 0.208 83 L C 2.843 179.845 176.870 0.219 0.000 1.095 83 L CA 2.290 57.238 54.840 0.180 0.000 0.770 83 L CB -0.553 41.596 42.059 0.151 0.000 0.914 83 L HN 0.540 nan 8.230 nan 0.000 0.439 84 S N -1.915 113.839 115.700 0.089 0.000 2.402 84 S HA -0.151 4.311 4.470 -0.013 0.000 0.229 84 S C 1.695 176.308 174.600 0.021 0.000 1.021 84 S CA 1.037 59.268 58.200 0.053 0.000 0.974 84 S CB -0.476 62.717 63.200 -0.011 0.000 0.800 84 S HN 0.401 nan 8.310 nan 0.000 0.484 85 D N 1.578 121.987 120.400 0.016 0.000 2.097 85 D HA 0.003 4.635 4.640 -0.013 0.000 0.197 85 D C 1.922 178.182 176.300 -0.068 0.000 0.984 85 D CA 0.844 54.826 54.000 -0.030 0.000 0.826 85 D CB -0.495 40.368 40.800 0.104 0.000 0.973 85 D HN 0.336 nan 8.370 nan 0.000 0.460 86 L N 0.586 121.821 121.223 0.020 0.000 2.042 86 L HA -0.205 4.128 4.340 -0.013 0.000 0.210 86 L C 2.027 178.825 176.870 -0.119 0.000 1.076 86 L CA 1.965 56.787 54.840 -0.030 0.000 0.749 86 L CB -0.523 41.527 42.059 -0.015 0.000 0.893 86 L HN 0.051 nan 8.230 nan 0.000 0.432 87 H N -0.920 118.140 119.070 -0.018 0.000 2.363 87 H HA 0.091 4.639 4.556 -0.013 0.000 0.301 87 H C 2.158 177.350 175.328 -0.227 0.000 1.074 87 H CA 1.397 57.465 56.048 0.033 0.000 1.354 87 H CB -0.358 29.563 29.762 0.265 0.000 1.397 87 H HN 0.491 nan 8.280 nan 0.000 0.516 88 A N 0.417 123.061 122.820 -0.292 0.000 1.898 88 A HA -0.161 4.151 4.320 -0.013 0.000 0.216 88 A C 1.480 178.683 177.584 -0.635 0.000 1.181 88 A CA 1.685 53.254 52.037 -0.780 0.000 0.620 88 A CB -0.237 18.363 19.000 -0.666 0.000 0.819 88 A HN 0.461 nan 8.150 nan 0.000 0.442 89 H N -1.935 117.034 119.070 -0.168 0.000 2.582 89 H HA 0.206 4.755 4.556 -0.011 0.000 0.269 89 H C 1.741 176.999 175.328 -0.116 0.000 0.962 89 H CA 1.066 57.037 56.048 -0.128 0.000 1.230 89 H CB 0.318 30.037 29.762 -0.073 0.000 1.445 89 H HN 0.397 nan 8.280 nan 0.000 0.528 90 K N 0.764 121.143 120.400 -0.036 0.000 2.313 90 K HA 0.148 4.460 4.320 -0.013 0.000 0.215 90 K C 2.074 178.614 176.600 -0.100 0.000 1.109 90 K CA 0.041 56.294 56.287 -0.057 0.000 0.895 90 K CB 0.202 32.669 32.500 -0.055 0.000 1.234 90 K HN 0.074 nan 8.250 nan 0.000 0.463 91 L N 0.840 121.974 121.223 -0.149 0.000 2.027 91 L HA -0.020 4.312 4.340 -0.013 0.000 0.206 91 L C 0.505 177.339 176.870 -0.060 0.000 1.074 91 L CA 0.912 55.668 54.840 -0.141 0.000 0.745 91 L CB -0.388 41.516 42.059 -0.258 0.000 0.898 91 L HN 0.264 nan 8.230 nan 0.000 0.433 92 R N -0.685 119.755 120.500 -0.101 0.000 3.336 92 R HA -0.127 4.205 4.340 -0.013 0.000 0.260 92 R C -0.761 175.615 176.300 0.127 0.000 1.032 92 R CA -0.072 55.966 56.100 -0.103 0.000 0.693 92 R CB -2.175 28.077 30.300 -0.081 0.000 1.134 92 R HN 0.065 nan 8.270 nan 0.000 0.433 93 V N 1.059 121.076 119.914 0.171 0.000 2.572 93 V HA 0.001 4.113 4.120 -0.013 0.000 0.291 93 V C 1.227 177.481 176.094 0.266 0.000 1.039 93 V CA -0.175 62.092 62.300 -0.056 0.000 1.055 93 V CB 1.136 32.760 31.823 -0.332 0.000 0.969 93 V HN 0.268 nan 8.190 nan 0.000 0.482 94 D N 6.400 126.936 120.400 0.227 0.000 2.488 94 D HA 0.029 4.661 4.640 -0.013 0.000 0.238 94 D C -1.597 174.831 176.300 0.213 0.000 1.138 94 D CA -1.135 53.023 54.000 0.264 0.000 0.873 94 D CB 1.872 42.816 40.800 0.241 0.000 1.183 94 D HN 0.265 nan 8.370 nan 0.000 0.458 95 P HA -0.135 nan 4.420 nan 0.000 0.219 95 P C 1.545 178.952 177.300 0.177 0.000 1.146 95 P CA 0.413 63.597 63.100 0.139 0.000 0.808 95 P CB 0.291 31.915 31.700 -0.127 0.000 0.779 96 V N -0.191 119.776 119.914 0.088 0.000 2.469 96 V HA -0.279 3.833 4.120 -0.013 0.000 0.251 96 V C 1.719 177.813 176.094 0.000 0.000 1.064 96 V CA 2.117 64.439 62.300 0.037 0.000 1.066 96 V CB -1.494 30.344 31.823 0.026 0.000 0.667 96 V HN 0.191 nan 8.190 nan 0.000 0.461 97 N N -0.240 118.442 118.700 -0.030 0.000 2.364 97 N HA -0.111 4.621 4.740 -0.013 0.000 0.183 97 N C 1.534 176.889 175.510 -0.259 0.000 1.022 97 N CA 1.118 54.067 53.050 -0.168 0.000 0.883 97 N CB -0.311 38.028 38.487 -0.246 0.000 0.965 97 N HN 0.462 nan 8.380 nan 0.000 0.438 98 F N 1.785 121.667 119.950 -0.114 0.000 2.171 98 F HA -0.117 4.391 4.527 -0.031 0.000 0.300 98 F C 2.307 178.043 175.800 -0.107 0.000 1.090 98 F CA 0.859 58.787 58.000 -0.119 0.000 1.293 98 F CB -0.260 38.645 39.000 -0.158 0.000 1.013 98 F HN 0.102 nan 8.300 nan 0.000 0.486 99 K N 0.935 121.359 120.400 0.040 0.000 2.148 99 K HA -0.131 4.181 4.320 -0.013 0.000 0.204 99 K C 1.829 178.381 176.600 -0.081 0.000 1.050 99 K CA 1.580 57.856 56.287 -0.019 0.000 0.942 99 K CB -0.807 31.670 32.500 -0.038 0.000 0.724 99 K HN 0.336 nan 8.250 nan 0.000 0.446 100 L N 1.077 122.183 121.223 -0.195 0.000 2.044 100 L HA -0.074 4.258 4.340 -0.013 0.000 0.205 100 L C 2.723 179.532 176.870 -0.102 0.000 1.075 100 L CA 0.735 55.361 54.840 -0.357 0.000 0.747 100 L CB -0.555 41.158 42.059 -0.577 0.000 0.903 100 L HN 0.182 nan 8.230 nan 0.000 0.435 101 L N -0.488 120.686 121.223 -0.081 0.000 2.046 101 L HA -0.199 4.134 4.340 -0.013 0.000 0.208 101 L C 2.697 179.575 176.870 0.014 0.000 1.077 101 L CA 1.385 56.202 54.840 -0.038 0.000 0.747 101 L CB -0.105 41.903 42.059 -0.085 0.000 0.896 101 L HN 0.280 nan 8.230 nan 0.000 0.432 102 S N -1.252 114.468 115.700 0.032 0.000 2.370 102 S HA -0.272 4.190 4.470 -0.013 0.000 0.226 102 S C 1.831 176.493 174.600 0.104 0.000 1.033 102 S CA 1.325 59.564 58.200 0.065 0.000 1.011 102 S CB -0.571 62.666 63.200 0.061 0.000 0.852 102 S HN 0.602 nan 8.310 nan 0.000 0.457 103 H N 0.288 119.380 119.070 0.036 0.000 2.319 103 H HA -0.126 4.428 4.556 -0.003 0.000 0.299 103 H C 2.029 177.411 175.328 0.089 0.000 1.092 103 H CA 1.875 57.969 56.048 0.076 0.000 1.302 103 H CB -0.351 29.455 29.762 0.073 0.000 1.373 103 H HN 0.417 nan 8.280 nan 0.000 0.497 104 C N 0.742 120.027 119.300 -0.024 0.000 2.435 104 C HA -0.079 4.373 4.460 -0.013 0.000 0.279 104 C C 2.904 177.841 174.990 -0.089 0.000 1.321 104 C CA 0.032 58.999 59.018 -0.084 0.000 1.752 104 C CB -1.039 26.718 27.740 0.028 0.000 1.959 104 C HN 0.482 nan 8.230 nan 0.000 0.500 105 L N 0.236 121.447 121.223 -0.020 0.000 2.056 105 L HA -0.047 4.286 4.340 -0.013 0.000 0.207 105 L C 2.312 179.180 176.870 -0.003 0.000 1.078 105 L CA 1.556 56.414 54.840 0.029 0.000 0.749 105 L CB -1.316 40.804 42.059 0.102 0.000 0.901 105 L HN 0.190 nan 8.230 nan 0.000 0.433 106 L N -1.288 119.925 121.223 -0.015 0.000 2.012 106 L HA -0.186 4.146 4.340 -0.013 0.000 0.210 106 L C 2.515 179.224 176.870 -0.267 0.000 1.073 106 L CA 1.417 56.236 54.840 -0.035 0.000 0.748 106 L CB -0.682 41.423 42.059 0.078 0.000 0.891 106 L HN 0.035 nan 8.230 nan 0.000 0.431 107 V N -1.199 118.528 119.914 -0.312 0.000 2.407 107 V HA -0.307 3.805 4.120 -0.013 0.000 0.248 107 V C 2.411 178.307 176.094 -0.329 0.000 1.055 107 V CA 2.123 64.213 62.300 -0.350 0.000 1.049 107 V CB -0.923 30.698 31.823 -0.335 0.000 0.662 107 V HN 0.508 nan 8.190 nan 0.000 0.455 108 T N 0.299 114.708 114.554 -0.242 0.000 2.708 108 T HA -0.135 4.207 4.350 -0.013 0.000 0.266 108 T C 1.877 176.410 174.700 -0.278 0.000 1.037 108 T CA 1.341 63.319 62.100 -0.203 0.000 1.146 108 T CB -0.295 68.496 68.868 -0.128 0.000 0.865 108 T HN 0.152 nan 8.240 nan 0.000 0.435 109 L N 1.303 122.360 121.223 -0.277 0.000 2.017 109 L HA 0.057 4.389 4.340 -0.013 0.000 0.208 109 L C 2.847 179.416 176.870 -0.501 0.000 1.073 109 L CA 1.595 56.267 54.840 -0.281 0.000 0.745 109 L CB -1.521 40.498 42.059 -0.067 0.000 0.894 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N -0.666 121.608 122.820 -0.909 0.000 1.917 110 A HA -0.203 4.109 4.320 -0.013 0.000 0.219 110 A C 2.403 179.654 177.584 -0.556 0.000 1.182 110 A CA 1.974 53.306 52.037 -1.175 0.000 0.633 110 A CB -0.874 17.362 19.000 -1.273 0.000 0.819 110 A HN 0.407 nan 8.150 nan 0.000 0.448 111 A N -2.330 120.214 122.820 -0.461 0.000 2.119 111 A HA -0.065 4.247 4.320 -0.013 0.000 0.217 111 A C 1.861 179.129 177.584 -0.525 0.000 1.153 111 A CA 1.306 53.083 52.037 -0.434 0.000 0.692 111 A CB -0.551 18.184 19.000 -0.442 0.000 0.799 111 A HN 0.697 nan 8.150 nan 0.000 0.458 112 H N -1.789 117.056 119.070 -0.375 0.000 2.885 112 H HA 0.324 4.871 4.556 -0.014 0.000 0.260 112 H C -0.161 175.055 175.328 -0.186 0.000 0.985 112 H CA 0.172 56.020 56.048 -0.333 0.000 1.210 112 H CB 0.519 29.895 29.762 -0.644 0.000 1.466 112 H HN 0.281 nan 8.280 nan 0.000 0.493 113 L N 3.396 124.580 121.223 -0.064 0.000 2.709 113 L HA 0.192 4.525 4.340 -0.013 0.000 0.236 113 L C -1.592 175.299 176.870 0.035 0.000 1.266 113 L CA -1.372 53.479 54.840 0.019 0.000 0.987 113 L CB 1.262 43.365 42.059 0.074 0.000 1.306 113 L HN -0.046 nan 8.230 nan 0.000 0.467 114 P HA -0.234 nan 4.420 nan 0.000 0.215 114 P C 1.436 178.773 177.300 0.062 0.000 1.157 114 P CA 1.596 64.708 63.100 0.019 0.000 0.874 114 P CB 0.475 32.169 31.700 -0.011 0.000 0.790 115 A N -0.102 122.749 122.820 0.052 0.000 1.929 115 A HA -0.146 4.166 4.320 -0.013 0.000 0.216 115 A C 1.985 179.613 177.584 0.073 0.000 1.176 115 A CA 1.557 53.626 52.037 0.054 0.000 0.628 115 A CB -0.955 18.068 19.000 0.039 0.000 0.816 115 A HN 0.140 nan 8.150 nan 0.000 0.444 116 E N -1.551 118.708 120.200 0.098 0.000 2.442 116 E HA 0.131 4.473 4.350 -0.013 0.000 0.195 116 E C 0.139 176.830 176.600 0.152 0.000 1.030 116 E CA -0.039 56.427 56.400 0.110 0.000 0.869 116 E CB -0.111 29.657 29.700 0.113 0.000 0.857 116 E HN 0.523 nan 8.360 nan 0.000 0.505 117 F N 1.804 121.763 119.950 0.015 0.000 2.669 117 F HA 0.188 4.705 4.527 -0.017 0.000 0.353 117 F C 0.244 176.066 175.800 0.037 0.000 1.192 117 F CA -0.024 57.985 58.000 0.014 0.000 1.317 117 F CB -0.181 38.801 39.000 -0.030 0.000 1.652 117 F HN -0.264 nan 8.300 nan 0.000 0.608 118 T N 2.858 117.352 114.554 -0.100 0.000 2.828 118 T HA 0.125 4.468 4.350 -0.013 0.000 0.290 118 T C -1.241 173.358 174.700 -0.167 0.000 1.019 118 T CA -1.191 60.861 62.100 -0.081 0.000 1.031 118 T CB 1.459 70.303 68.868 -0.040 0.000 1.001 118 T HN 0.145 nan 8.240 nan 0.000 0.531 119 P HA -0.092 nan 4.420 nan 0.000 0.215 119 P C 1.159 178.391 177.300 -0.114 0.000 1.157 119 P CA 1.192 64.237 63.100 -0.092 0.000 0.874 119 P CB 0.017 31.684 31.700 -0.055 0.000 0.790 120 A N -0.824 121.945 122.820 -0.084 0.000 1.898 120 A HA -0.140 4.172 4.320 -0.013 0.000 0.216 120 A C 2.334 179.875 177.584 -0.070 0.000 1.181 120 A CA 1.731 53.728 52.037 -0.067 0.000 0.620 120 A CB -1.643 17.332 19.000 -0.043 0.000 0.819 120 A HN 0.030 nan 8.150 nan 0.000 0.442 121 V N -0.452 119.406 119.914 -0.094 0.000 2.358 121 V HA -0.293 3.819 4.120 -0.013 0.000 0.246 121 V C 2.395 178.419 176.094 -0.118 0.000 1.047 121 V CA 2.253 64.503 62.300 -0.084 0.000 1.035 121 V CB -1.099 30.689 31.823 -0.060 0.000 0.658 121 V HN 0.851 nan 8.190 nan 0.000 0.452 122 H N 0.328 119.107 119.070 -0.485 0.000 2.289 122 H HA -0.236 4.310 4.556 -0.016 0.000 0.296 122 H C 2.274 177.510 175.328 -0.154 0.000 1.091 122 H CA 1.644 57.365 56.048 -0.545 0.000 1.274 122 H CB 0.042 29.358 29.762 -0.742 0.000 1.364 122 H HN 0.413 nan 8.280 nan 0.000 0.490 123 A N 0.130 122.921 122.820 -0.047 0.000 1.883 123 A HA -0.198 4.114 4.320 -0.013 0.000 0.217 123 A C 2.611 180.213 177.584 0.030 0.000 1.186 123 A CA 1.948 53.955 52.037 -0.050 0.000 0.624 123 A CB -0.855 18.095 19.000 -0.083 0.000 0.822 123 A HN 0.521 nan 8.150 nan 0.000 0.444 124 S N -0.218 115.501 115.700 0.032 0.000 2.368 124 S HA -0.090 4.372 4.470 -0.013 0.000 0.225 124 S C 1.827 176.507 174.600 0.132 0.000 1.030 124 S CA 1.493 59.728 58.200 0.059 0.000 0.999 124 S CB -0.451 62.765 63.200 0.026 0.000 0.844 124 S HN 0.494 nan 8.310 nan 0.000 0.459 125 L N 1.060 122.381 121.223 0.163 0.000 2.093 125 L HA -0.137 4.195 4.340 -0.013 0.000 0.208 125 L C 2.356 179.393 176.870 0.278 0.000 1.085 125 L CA 1.292 56.294 54.840 0.269 0.000 0.755 125 L CB -0.524 41.720 42.059 0.308 0.000 0.904 125 L HN 0.248 nan 8.230 nan 0.000 0.435 126 D N 0.232 120.772 120.400 0.233 0.000 2.104 126 D HA -0.201 4.431 4.640 -0.013 0.000 0.194 126 D C 2.159 178.533 176.300 0.123 0.000 0.994 126 D CA 1.438 55.553 54.000 0.190 0.000 0.830 126 D CB 0.166 41.074 40.800 0.180 0.000 0.959 126 D HN 0.118 nan 8.370 nan 0.000 0.452 127 K N -0.818 119.649 120.400 0.112 0.000 2.057 127 K HA -0.122 4.190 4.320 -0.013 0.000 0.207 127 K C 2.083 178.742 176.600 0.097 0.000 1.049 127 K CA 0.957 57.291 56.287 0.078 0.000 0.931 127 K CB -0.368 32.173 32.500 0.069 0.000 0.714 127 K HN 0.187 nan 8.250 nan 0.000 0.440 128 F N 2.084 122.036 119.950 0.004 0.000 2.069 128 F HA -0.194 4.329 4.527 -0.008 0.000 0.298 128 F C 1.722 177.505 175.800 -0.030 0.000 1.113 128 F CA 1.437 59.424 58.000 -0.021 0.000 1.214 128 F CB -0.370 38.615 39.000 -0.025 0.000 0.978 128 F HN -0.121 nan 8.300 nan 0.000 0.474 129 L N 0.053 121.181 121.223 -0.158 0.000 2.083 129 L HA -0.189 4.143 4.340 -0.013 0.000 0.209 129 L C 2.815 179.566 176.870 -0.199 0.000 1.083 129 L CA 1.148 55.840 54.840 -0.246 0.000 0.752 129 L CB -1.295 40.748 42.059 -0.027 0.000 0.899 129 L HN 0.279 nan 8.230 nan 0.000 0.433 130 A N -0.568 122.188 122.820 -0.108 0.000 1.902 130 A HA -0.194 4.118 4.320 -0.013 0.000 0.217 130 A C 2.523 180.012 177.584 -0.157 0.000 1.181 130 A CA 2.140 54.118 52.037 -0.099 0.000 0.623 130 A CB -0.578 18.393 19.000 -0.047 0.000 0.818 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 S N -0.476 115.120 115.700 -0.175 0.000 2.368 131 S HA -0.112 4.350 4.470 -0.013 0.000 0.224 131 S C 1.912 176.355 174.600 -0.262 0.000 1.029 131 S CA 1.330 59.422 58.200 -0.179 0.000 0.988 131 S CB -0.487 62.647 63.200 -0.111 0.000 0.838 131 S HN 0.341 nan 8.310 nan 0.000 0.462 132 V N 1.884 121.555 119.914 -0.405 0.000 2.287 132 V HA -0.195 3.917 4.120 -0.013 0.000 0.248 132 V C 2.465 178.362 176.094 -0.329 0.000 1.053 132 V CA 2.011 64.069 62.300 -0.403 0.000 1.027 132 V CB -1.021 30.470 31.823 -0.553 0.000 0.646 132 V HN 0.430 nan 8.190 nan 0.000 0.447 133 S N -0.370 115.146 115.700 -0.306 0.000 2.370 133 S HA -0.240 4.223 4.470 -0.013 0.000 0.226 133 S C 2.067 176.368 174.600 -0.498 0.000 1.033 133 S CA 2.093 60.059 58.200 -0.390 0.000 1.011 133 S CB -0.497 62.582 63.200 -0.201 0.000 0.852 133 S HN 0.703 nan 8.310 nan 0.000 0.457 134 T N 1.938 116.291 114.554 -0.335 0.000 2.746 134 T HA -0.051 4.291 4.350 -0.013 0.000 0.267 134 T C 1.941 176.470 174.700 -0.284 0.000 1.039 134 T CA 1.232 63.158 62.100 -0.290 0.000 1.142 134 T CB -0.398 68.356 68.868 -0.189 0.000 0.866 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 V N 1.516 121.280 119.914 -0.250 0.000 2.343 135 V HA -0.081 4.031 4.120 -0.013 0.000 0.247 135 V C 2.439 178.393 176.094 -0.234 0.000 1.051 135 V CA 1.386 63.567 62.300 -0.197 0.000 1.036 135 V CB -0.611 31.120 31.823 -0.154 0.000 0.654 135 V HN 0.452 nan 8.190 nan 0.000 0.451 136 L N -0.499 120.517 121.223 -0.344 0.000 2.275 136 L HA -0.112 4.220 4.340 -0.013 0.000 0.215 136 L C 2.201 178.833 176.870 -0.396 0.000 1.119 136 L CA 1.391 56.006 54.840 -0.374 0.000 0.790 136 L CB -0.486 41.263 42.059 -0.516 0.000 0.919 136 L HN 0.333 nan 8.230 nan 0.000 0.443 137 T N -2.182 112.032 114.554 -0.567 0.000 3.069 137 T HA 0.008 4.350 4.350 -0.013 0.000 0.252 137 T C 1.944 176.443 174.700 -0.335 0.000 1.053 137 T CA 0.273 61.940 62.100 -0.723 0.000 0.964 137 T CB 0.416 68.721 68.868 -0.938 0.000 1.005 137 T HN 0.116 nan 8.240 nan 0.000 0.532 138 S N 1.561 117.148 115.700 -0.189 0.000 2.374 138 S HA -0.070 4.392 4.470 -0.013 0.000 0.227 138 S C 1.629 176.228 174.600 -0.002 0.000 1.037 138 S CA 1.290 59.434 58.200 -0.094 0.000 1.024 138 S CB -0.023 63.128 63.200 -0.081 0.000 0.861 138 S HN 0.477 nan 8.310 nan 0.000 0.456 139 K N -0.524 119.909 120.400 0.055 0.000 2.437 139 K HA 0.148 4.460 4.320 -0.013 0.000 0.205 139 K C 0.625 177.298 176.600 0.121 0.000 1.026 139 K CA -0.157 56.172 56.287 0.069 0.000 1.153 139 K CB 0.117 32.623 32.500 0.010 0.000 0.863 139 K HN 0.323 nan 8.250 nan 0.000 0.502 140 Y N 1.960 122.217 120.300 -0.073 0.000 2.274 140 Y HA -0.178 4.370 4.550 -0.004 0.000 0.290 140 Y C 1.088 176.995 175.900 0.012 0.000 1.145 140 Y CA 0.895 58.971 58.100 -0.041 0.000 1.203 140 Y CB 0.041 38.479 38.460 -0.036 0.000 0.984 140 Y HN 0.154 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.598 120.500 0.164 0.000 2.786 141 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 141 R CA 0.000 56.163 56.100 0.104 0.000 0.921 141 R CB 0.000 30.357 30.300 0.095 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535