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 1a01_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 0.000 176.103 176.094 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 2.959 124.197 121.223 0.026 0.000 2.313 2 L HA 0.523 4.862 4.340 -0.001 0.000 0.282 2 L C 1.031 177.913 176.870 0.020 0.000 1.092 2 L CA 0.105 54.967 54.840 0.037 0.000 0.831 2 L CB 1.557 43.656 42.059 0.066 0.000 1.159 2 L HN 1.032 nan 8.230 nan 0.000 0.442 3 S N 3.645 119.354 115.700 0.014 0.000 2.634 3 S HA 0.319 4.789 4.470 -0.001 0.000 0.261 3 S C -1.858 172.743 174.600 0.003 0.000 1.271 3 S CA -1.102 57.101 58.200 0.005 0.000 0.985 3 S CB 0.829 64.030 63.200 0.002 0.000 0.968 3 S HN 0.397 nan 8.310 nan 0.000 0.568 4 P HA 0.062 nan 4.420 nan 0.000 0.217 4 P C 1.423 178.718 177.300 -0.009 0.000 1.150 4 P CA 1.658 64.754 63.100 -0.006 0.000 0.832 4 P CB -0.273 31.424 31.700 -0.005 0.000 0.787 5 A N -0.231 122.584 122.820 -0.008 0.000 1.968 5 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 5 A C 1.979 179.556 177.584 -0.011 0.000 1.169 5 A CA 1.610 53.641 52.037 -0.010 0.000 0.638 5 A CB -1.247 17.748 19.000 -0.009 0.000 0.812 5 A HN 0.065 nan 8.150 nan 0.000 0.446 6 D N 0.354 120.751 120.400 -0.006 0.000 2.104 6 D HA -0.150 4.490 4.640 -0.001 0.000 0.194 6 D C 1.856 178.141 176.300 -0.025 0.000 0.994 6 D CA 1.530 55.528 54.000 -0.002 0.000 0.830 6 D CB -0.262 40.550 40.800 0.020 0.000 0.959 6 D HN 0.535 nan 8.370 nan 0.000 0.452 7 K N 0.154 120.538 120.400 -0.028 0.000 2.097 7 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 7 K C 2.153 178.714 176.600 -0.065 0.000 1.049 7 K CA 1.115 57.367 56.287 -0.058 0.000 0.933 7 K CB -0.222 32.254 32.500 -0.039 0.000 0.717 7 K HN 0.047 nan 8.250 nan 0.000 0.442 8 T N 1.479 116.010 114.554 -0.039 0.000 2.777 8 T HA -0.068 4.281 4.350 -0.001 0.000 0.266 8 T C 1.563 176.248 174.700 -0.026 0.000 1.040 8 T CA 1.213 63.296 62.100 -0.029 0.000 1.141 8 T CB -0.202 68.656 68.868 -0.018 0.000 0.868 8 T HN 0.201 nan 8.240 nan 0.000 0.444 9 N N 1.062 119.747 118.700 -0.025 0.000 2.106 9 N HA -0.047 4.692 4.740 -0.001 0.000 0.188 9 N C 2.026 177.527 175.510 -0.014 0.000 1.029 9 N CA 0.741 53.784 53.050 -0.013 0.000 0.848 9 N CB -0.849 37.632 38.487 -0.010 0.000 1.007 9 N HN 0.194 nan 8.380 nan 0.000 0.423 10 V N 1.790 121.663 119.914 -0.070 0.000 2.287 10 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 10 V C 2.205 178.257 176.094 -0.070 0.000 1.053 10 V CA 1.577 63.788 62.300 -0.148 0.000 1.027 10 V CB -0.419 31.137 31.823 -0.444 0.000 0.646 10 V HN 0.313 nan 8.190 nan 0.000 0.447 11 K N 0.081 120.431 120.400 -0.083 0.000 2.057 11 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 11 K C 2.291 178.917 176.600 0.043 0.000 1.049 11 K CA 1.518 57.794 56.287 -0.019 0.000 0.931 11 K CB -0.405 32.072 32.500 -0.039 0.000 0.714 11 K HN 0.494 nan 8.250 nan 0.000 0.440 12 A N 1.419 124.256 122.820 0.029 0.000 1.873 12 A HA -0.066 4.253 4.320 -0.001 0.000 0.215 12 A C 2.375 180.001 177.584 0.069 0.000 1.186 12 A CA 1.728 53.789 52.037 0.040 0.000 0.616 12 A CB -0.695 18.321 19.000 0.025 0.000 0.823 12 A HN 0.319 nan 8.150 nan 0.000 0.442 13 A N -1.705 121.172 122.820 0.094 0.000 1.898 13 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 13 A C 2.131 179.809 177.584 0.156 0.000 1.181 13 A CA 1.274 53.391 52.037 0.134 0.000 0.620 13 A CB -0.831 18.274 19.000 0.176 0.000 0.819 13 A HN 0.817 nan 8.150 nan 0.000 0.442 14 W N 0.733 122.032 121.300 -0.001 0.000 2.388 14 W HA -0.111 4.548 4.660 -0.002 0.000 0.294 14 W C 2.121 178.647 176.519 0.011 0.000 1.212 14 W CA 1.366 58.715 57.345 0.007 0.000 1.271 14 W CB -0.393 29.038 29.460 -0.048 0.000 1.126 14 W HN 0.410 nan 8.180 nan 0.000 0.535 15 G N 0.793 109.651 108.800 0.096 0.000 2.446 15 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.217 15 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.217 15 G C 1.653 176.527 174.900 -0.044 0.000 1.168 15 G CA 0.977 46.090 45.100 0.023 0.000 0.771 15 G HN 0.046 nan 8.290 nan 0.000 0.551 16 K N 0.316 120.701 120.400 -0.025 0.000 2.097 16 K HA -0.018 4.301 4.320 -0.001 0.000 0.206 16 K C 2.679 179.245 176.600 -0.057 0.000 1.049 16 K CA 0.835 57.113 56.287 -0.016 0.000 0.933 16 K CB -0.513 32.003 32.500 0.028 0.000 0.717 16 K HN 0.256 nan 8.250 nan 0.000 0.442 17 V N 0.238 120.045 119.914 -0.178 0.000 2.255 17 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 17 V C 1.945 177.844 176.094 -0.325 0.000 1.051 17 V CA 1.956 64.069 62.300 -0.312 0.000 1.018 17 V CB -1.152 30.209 31.823 -0.770 0.000 0.641 17 V HN 0.695 nan 8.190 nan 0.000 0.445 18 G N 0.052 108.642 108.800 -0.351 0.000 2.665 18 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.326 18 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.326 18 G C 1.192 175.903 174.900 -0.316 0.000 1.231 18 G CA 0.999 45.946 45.100 -0.256 0.000 0.992 18 G HN 1.239 nan 8.290 nan 0.000 0.549 19 A N -1.093 121.511 122.820 -0.360 0.000 2.119 19 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 19 A C 1.762 178.980 177.584 -0.609 0.000 1.153 19 A CA 1.963 53.740 52.037 -0.433 0.000 0.692 19 A CB -0.452 18.299 19.000 -0.415 0.000 0.799 19 A HN 0.728 nan 8.150 nan 0.000 0.458 20 H N -0.768 118.016 119.070 -0.476 0.000 2.539 20 H HA 0.303 4.859 4.556 -0.001 0.000 0.267 20 H C 2.220 177.035 175.328 -0.855 0.000 0.982 20 H CA 0.535 56.136 56.048 -0.744 0.000 1.146 20 H CB -0.200 28.771 29.762 -1.318 0.000 1.382 20 H HN 0.545 nan 8.280 nan 0.000 0.577 21 A N 1.065 123.576 122.820 -0.515 0.000 1.884 21 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 21 A C 2.779 180.280 177.584 -0.138 0.000 1.197 21 A CA 1.962 53.798 52.037 -0.336 0.000 0.637 21 A CB -1.178 17.724 19.000 -0.164 0.000 0.827 21 A HN 0.470 nan 8.150 nan 0.000 0.450 22 G N -0.662 108.070 108.800 -0.113 0.000 2.408 22 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 22 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 22 G C 1.501 176.383 174.900 -0.029 0.000 1.150 22 G CA 1.134 46.210 45.100 -0.039 0.000 0.776 22 G HN 0.740 nan 8.290 nan 0.000 0.542 23 E N -0.574 119.578 120.200 -0.079 0.000 2.152 23 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 23 E C 1.934 178.597 176.600 0.104 0.000 0.983 23 E CA 0.526 56.926 56.400 -0.001 0.000 0.818 23 E CB -0.274 29.427 29.700 0.001 0.000 0.758 23 E HN 0.438 nan 8.360 nan 0.000 0.467 24 Y N 0.884 121.110 120.300 -0.124 0.000 2.200 24 Y HA 0.035 4.584 4.550 -0.001 0.000 0.290 24 Y C 2.670 178.535 175.900 -0.057 0.000 1.137 24 Y CA 1.002 59.005 58.100 -0.161 0.000 1.163 24 Y CB -1.276 37.047 38.460 -0.229 0.000 0.988 24 Y HN 0.188 nan 8.280 nan 0.000 0.518 25 G N -0.266 108.622 108.800 0.146 0.000 2.440 25 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 25 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 25 G C 1.976 176.910 174.900 0.056 0.000 1.154 25 G CA 1.324 46.486 45.100 0.103 0.000 0.767 25 G HN 0.455 nan 8.290 nan 0.000 0.552 26 A N 0.603 123.457 122.820 0.056 0.000 1.902 26 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 26 A C 2.164 179.771 177.584 0.038 0.000 1.181 26 A CA 2.028 54.093 52.037 0.047 0.000 0.623 26 A CB -0.465 18.559 19.000 0.040 0.000 0.818 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 E N -0.095 120.138 120.200 0.056 0.000 2.077 27 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 27 E C 2.138 178.740 176.600 0.004 0.000 0.989 27 E CA 1.017 57.448 56.400 0.051 0.000 0.800 27 E CB -0.263 29.480 29.700 0.072 0.000 0.746 27 E HN 0.523 nan 8.360 nan 0.000 0.452 28 A N 1.095 123.911 122.820 -0.007 0.000 1.902 28 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 28 A C 2.206 179.720 177.584 -0.115 0.000 1.181 28 A CA 1.250 53.262 52.037 -0.042 0.000 0.623 28 A CB -0.669 18.327 19.000 -0.006 0.000 0.818 28 A HN 0.308 nan 8.150 nan 0.000 0.443 29 L N -0.896 120.232 121.223 -0.157 0.000 2.017 29 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 29 L C 2.666 179.241 176.870 -0.491 0.000 1.073 29 L CA 1.904 56.491 54.840 -0.421 0.000 0.745 29 L CB -0.557 41.318 42.059 -0.306 0.000 0.894 29 L HN 0.630 nan 8.230 nan 0.000 0.432 30 E N 0.515 120.639 120.200 -0.128 0.000 2.085 30 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 30 E C 2.340 178.942 176.600 0.003 0.000 0.994 30 E CA 1.194 57.620 56.400 0.043 0.000 0.801 30 E CB 0.067 29.842 29.700 0.127 0.000 0.743 30 E HN 0.340 nan 8.360 nan 0.000 0.453 31 R N -0.044 120.431 120.500 -0.042 0.000 2.081 31 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 31 R C 2.570 178.845 176.300 -0.042 0.000 1.131 31 R CA 1.749 57.825 56.100 -0.040 0.000 0.960 31 R CB -0.375 29.896 30.300 -0.047 0.000 0.856 31 R HN 0.363 nan 8.270 nan 0.000 0.436 32 M N 0.056 119.610 119.600 -0.077 0.000 2.086 32 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 32 M C 1.411 177.755 176.300 0.073 0.000 1.067 32 M CA 1.763 57.078 55.300 0.025 0.000 1.116 32 M CB -0.025 32.485 32.600 -0.151 0.000 1.348 32 M HN 0.017 nan 8.290 nan 0.000 0.407 33 F N 0.595 120.586 119.950 0.068 0.000 2.171 33 F HA -0.180 4.348 4.527 0.001 0.000 0.300 33 F C 2.142 177.958 175.800 0.027 0.000 1.090 33 F CA 1.158 59.186 58.000 0.047 0.000 1.293 33 F CB -1.061 37.940 39.000 0.002 0.000 1.013 33 F HN 0.168 nan 8.300 nan 0.000 0.486 34 L N -1.528 119.792 121.223 0.162 0.000 2.068 34 L HA -0.131 4.209 4.340 -0.001 0.000 0.204 34 L C 2.425 179.257 176.870 -0.064 0.000 1.076 34 L CA 1.176 56.045 54.840 0.050 0.000 0.753 34 L CB -0.767 41.304 42.059 0.020 0.000 0.910 34 L HN 0.030 nan 8.230 nan 0.000 0.439 35 S N -0.630 114.949 115.700 -0.202 0.000 2.387 35 S HA 0.005 4.474 4.470 -0.001 0.000 0.226 35 S C 0.325 174.487 174.600 -0.730 0.000 1.026 35 S CA 0.900 58.754 58.200 -0.577 0.000 0.972 35 S CB 0.023 62.662 63.200 -0.936 0.000 0.814 35 S HN 0.180 nan 8.310 nan 0.000 0.477 36 F N 1.200 121.206 119.950 0.093 0.000 2.550 36 F HA 0.389 4.915 4.527 -0.002 0.000 0.348 36 F C -2.096 173.790 175.800 0.143 0.000 1.219 36 F CA -2.671 55.391 58.000 0.102 0.000 1.203 36 F CB 0.990 40.046 39.000 0.094 0.000 1.436 36 F HN -0.028 nan 8.300 nan 0.000 0.541 37 P HA -0.178 nan 4.420 nan 0.000 0.221 37 P C 1.683 179.109 177.300 0.209 0.000 1.145 37 P CA 1.624 64.843 63.100 0.197 0.000 0.795 37 P CB -0.222 31.548 31.700 0.116 0.000 0.775 38 T N -2.798 111.884 114.554 0.213 0.000 2.929 38 T HA -0.146 4.203 4.350 -0.001 0.000 0.271 38 T C 1.692 176.540 174.700 0.247 0.000 1.085 38 T CA 1.962 64.170 62.100 0.181 0.000 1.125 38 T CB -1.791 67.171 68.868 0.158 0.000 0.874 38 T HN 0.276 nan 8.240 nan 0.000 0.494 39 T N -0.352 114.415 114.554 0.355 0.000 3.035 39 T HA 0.082 4.431 4.350 -0.001 0.000 0.268 39 T C 1.766 176.833 174.700 0.611 0.000 1.109 39 T CA 0.552 62.956 62.100 0.507 0.000 1.119 39 T CB -0.448 68.681 68.868 0.434 0.000 0.900 39 T HN 0.457 nan 8.240 nan 0.000 0.503 40 K N 1.302 121.946 120.400 0.407 0.000 2.362 40 K HA -0.048 4.271 4.320 -0.001 0.000 0.200 40 K C 2.602 179.292 176.600 0.150 0.000 1.046 40 K CA 1.459 57.874 56.287 0.214 0.000 0.952 40 K CB -0.401 32.113 32.500 0.024 0.000 0.753 40 K HN 0.680 nan 8.250 nan 0.000 0.466 41 T N -1.690 112.902 114.554 0.062 0.000 2.929 41 T HA -0.171 4.178 4.350 -0.001 0.000 0.271 41 T C 1.478 175.994 174.700 -0.306 0.000 1.085 41 T CA 0.992 62.994 62.100 -0.163 0.000 1.125 41 T CB -0.293 68.410 68.868 -0.275 0.000 0.874 41 T HN 0.197 nan 8.240 nan 0.000 0.494 42 Y N -0.141 120.169 120.300 0.016 0.000 2.482 42 Y HA 0.425 4.975 4.550 0.000 0.000 0.270 42 Y C 0.494 176.059 175.900 -0.559 0.000 1.152 42 Y CA -0.822 57.125 58.100 -0.254 0.000 1.292 42 Y CB 0.157 38.418 38.460 -0.331 0.000 1.070 42 Y HN 0.248 nan 8.280 nan 0.000 0.528 43 F N 0.510 120.451 119.950 -0.015 0.000 2.831 43 F HA 0.347 4.873 4.527 -0.001 0.000 0.355 43 F C -1.769 173.961 175.800 -0.117 0.000 1.341 43 F CA -2.205 55.645 58.000 -0.250 0.000 1.201 43 F CB 0.507 39.166 39.000 -0.568 0.000 1.058 43 F HN -0.104 nan 8.300 nan 0.000 0.514 44 P HA -0.166 nan 4.420 nan 0.000 0.225 44 P C 1.131 178.539 177.300 0.180 0.000 1.156 44 P CA 1.460 64.627 63.100 0.112 0.000 0.787 44 P CB -0.123 31.610 31.700 0.056 0.000 0.802 45 H N -2.809 116.312 119.070 0.085 0.000 2.539 45 H HA 0.215 4.770 4.556 -0.002 0.000 0.267 45 H C -0.053 175.475 175.328 0.334 0.000 0.982 45 H CA -0.540 55.605 56.048 0.162 0.000 1.146 45 H CB -0.784 29.067 29.762 0.149 0.000 1.382 45 H HN 0.014 nan 8.280 nan 0.000 0.577 46 F N 1.645 121.462 119.950 -0.221 0.000 2.483 46 F HA 0.261 4.787 4.527 -0.003 0.000 0.329 46 F C 0.168 175.896 175.800 -0.120 0.000 1.064 46 F CA -1.972 55.903 58.000 -0.209 0.000 0.986 46 F CB 1.598 40.461 39.000 -0.229 0.000 1.218 46 F HN -0.035 nan 8.300 nan 0.000 0.484 47 D N 2.411 122.815 120.400 0.006 0.000 2.365 47 D HA 0.218 4.857 4.640 -0.001 0.000 0.237 47 D C 0.154 176.446 176.300 -0.013 0.000 1.190 47 D CA 0.166 54.153 54.000 -0.022 0.000 0.867 47 D CB 0.374 41.139 40.800 -0.059 0.000 1.050 47 D HN 0.469 nan 8.370 nan 0.000 0.491 48 L N 2.778 123.984 121.223 -0.028 0.000 2.685 48 L HA 0.113 4.452 4.340 -0.001 0.000 0.233 48 L C 0.940 177.804 176.870 -0.011 0.000 1.173 48 L CA -0.342 54.453 54.840 -0.074 0.000 0.961 48 L CB -0.441 41.437 42.059 -0.301 0.000 1.217 48 L HN 0.332 nan 8.230 nan 0.000 0.478 49 S N -1.751 113.951 115.700 0.003 0.000 2.579 49 S HA -0.002 4.467 4.470 -0.001 0.000 0.275 49 S C 0.107 174.740 174.600 0.056 0.000 1.345 49 S CA -0.482 57.740 58.200 0.038 0.000 1.031 49 S CB 0.476 63.692 63.200 0.027 0.000 0.892 49 S HN 0.370 nan 8.310 nan 0.000 0.529 50 H N 1.467 120.553 119.070 0.028 0.000 3.125 50 H HA 0.348 4.903 4.556 -0.001 0.000 0.310 50 H C 1.623 176.968 175.328 0.028 0.000 0.980 50 H CA 1.579 57.649 56.048 0.037 0.000 1.422 50 H CB -0.416 29.363 29.762 0.028 0.000 1.432 50 H HN 1.254 nan 8.280 nan 0.000 0.577 51 G N 3.404 111.829 108.800 -0.625 0.000 2.148 51 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 51 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 51 G C 0.443 175.240 174.900 -0.171 0.000 0.981 51 G CA 0.563 45.409 45.100 -0.423 0.000 0.670 51 G HN 1.155 nan 8.290 nan 0.000 0.528 52 S N -0.187 115.445 115.700 -0.114 0.000 2.558 52 S HA 0.525 4.994 4.470 -0.001 0.000 0.291 52 S C 1.828 176.375 174.600 -0.089 0.000 1.306 52 S CA 0.626 58.776 58.200 -0.083 0.000 1.056 52 S CB 1.512 64.668 63.200 -0.073 0.000 0.836 52 S HN 1.799 nan 8.310 nan 0.000 0.504 53 A N 2.925 125.690 122.820 -0.091 0.000 2.019 53 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 53 A C 2.314 179.830 177.584 -0.114 0.000 1.164 53 A CA 1.630 53.617 52.037 -0.084 0.000 0.644 53 A CB -0.872 18.084 19.000 -0.074 0.000 0.805 53 A HN 0.955 nan 8.150 nan 0.000 0.449 54 Q N -0.646 119.027 119.800 -0.212 0.000 2.050 54 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 54 Q C 2.113 177.986 176.000 -0.212 0.000 0.980 54 Q CA 1.905 57.447 55.803 -0.435 0.000 0.840 54 Q CB -0.258 27.959 28.738 -0.869 0.000 0.898 54 Q HN 0.504 nan 8.270 nan 0.000 0.424 55 V N 0.987 120.876 119.914 -0.041 0.000 2.379 55 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 55 V C 1.953 178.121 176.094 0.122 0.000 1.044 55 V CA 1.672 64.070 62.300 0.163 0.000 1.036 55 V CB -0.414 31.506 31.823 0.161 0.000 0.664 55 V HN 0.296 nan 8.190 nan 0.000 0.453 56 K N 0.513 120.933 120.400 0.034 0.000 2.026 56 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 56 K C 2.306 178.935 176.600 0.048 0.000 1.048 56 K CA 1.531 57.833 56.287 0.024 0.000 0.929 56 K CB -0.691 31.802 32.500 -0.012 0.000 0.713 56 K HN 0.535 nan 8.250 nan 0.000 0.439 57 G N 0.715 109.543 108.800 0.047 0.000 2.421 57 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.216 57 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.216 57 G C 1.347 176.336 174.900 0.150 0.000 1.171 57 G CA 1.251 46.394 45.100 0.072 0.000 0.775 57 G HN 0.334 nan 8.290 nan 0.000 0.543 58 H N 0.773 119.930 119.070 0.144 0.000 2.353 58 H HA 0.013 4.569 4.556 -0.000 0.000 0.300 58 H C 2.716 178.149 175.328 0.175 0.000 1.090 58 H CA 1.800 57.994 56.048 0.243 0.000 1.327 58 H CB -0.589 29.447 29.762 0.456 0.000 1.383 58 H HN 0.238 nan 8.280 nan 0.000 0.508 59 G N 0.215 109.062 108.800 0.079 0.000 2.442 59 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.219 59 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.219 59 G C 1.737 176.642 174.900 0.008 0.000 1.141 59 G CA 1.265 46.376 45.100 0.019 0.000 0.763 59 G HN 0.477 nan 8.290 nan 0.000 0.554 60 K N 0.932 121.345 120.400 0.022 0.000 2.103 60 K HA 0.076 4.395 4.320 -0.001 0.000 0.204 60 K C 2.220 178.838 176.600 0.031 0.000 1.052 60 K CA 1.382 57.685 56.287 0.028 0.000 0.945 60 K CB -0.333 32.181 32.500 0.023 0.000 0.722 60 K HN 0.256 nan 8.250 nan 0.000 0.443 61 K N 0.226 120.633 120.400 0.012 0.000 2.097 61 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 61 K C 1.984 178.580 176.600 -0.006 0.000 1.050 61 K CA 1.353 57.651 56.287 0.019 0.000 0.938 61 K CB -0.153 32.373 32.500 0.044 0.000 0.718 61 K HN -0.026 nan 8.250 nan 0.000 0.442 62 V N 1.390 121.251 119.914 -0.089 0.000 2.295 62 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 62 V C 2.349 178.483 176.094 0.067 0.000 1.049 62 V CA 2.085 64.358 62.300 -0.044 0.000 1.024 62 V CB -0.637 31.120 31.823 -0.111 0.000 0.648 62 V HN 0.356 nan 8.190 nan 0.000 0.447 63 A N -0.231 122.662 122.820 0.121 0.000 1.902 63 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 63 A C 1.980 179.719 177.584 0.257 0.000 1.181 63 A CA 1.994 54.195 52.037 0.272 0.000 0.623 63 A CB -0.643 18.492 19.000 0.225 0.000 0.818 63 A HN 0.526 nan 8.150 nan 0.000 0.443 64 D N 0.145 120.637 120.400 0.153 0.000 2.104 64 D HA -0.086 4.554 4.640 -0.001 0.000 0.194 64 D C 2.253 178.617 176.300 0.107 0.000 0.994 64 D CA 1.639 55.717 54.000 0.131 0.000 0.830 64 D CB -0.450 40.404 40.800 0.089 0.000 0.959 64 D HN 0.410 nan 8.370 nan 0.000 0.452 65 A N 0.341 123.209 122.820 0.079 0.000 1.908 65 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 65 A C 2.106 179.698 177.584 0.013 0.000 1.181 65 A CA 1.025 53.092 52.037 0.049 0.000 0.627 65 A CB -0.655 18.372 19.000 0.045 0.000 0.818 65 A HN 0.166 nan 8.150 nan 0.000 0.445 66 L N -0.238 120.979 121.223 -0.010 0.000 2.046 66 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 66 L C 2.711 179.405 176.870 -0.293 0.000 1.077 66 L CA 2.406 57.139 54.840 -0.179 0.000 0.747 66 L CB -1.290 40.620 42.059 -0.248 0.000 0.896 66 L HN 0.395 nan 8.230 nan 0.000 0.432 67 T N -0.852 113.666 114.554 -0.060 0.000 2.746 67 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 67 T C 1.737 176.458 174.700 0.035 0.000 1.039 67 T CA 1.502 63.629 62.100 0.044 0.000 1.142 67 T CB -0.317 68.739 68.868 0.313 0.000 0.866 67 T HN 0.295 nan 8.240 nan 0.000 0.444 68 N N 1.617 120.366 118.700 0.082 0.000 2.120 68 N HA -0.056 4.683 4.740 -0.001 0.000 0.188 68 N C 1.903 177.536 175.510 0.204 0.000 1.024 68 N CA 1.664 54.812 53.050 0.163 0.000 0.852 68 N CB -0.518 38.033 38.487 0.107 0.000 1.003 68 N HN 0.366 nan 8.380 nan 0.000 0.424 69 A N -0.043 122.837 122.820 0.101 0.000 1.898 69 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 69 A C 2.471 180.142 177.584 0.145 0.000 1.181 69 A CA 1.538 53.660 52.037 0.143 0.000 0.620 69 A CB -0.832 18.232 19.000 0.106 0.000 0.819 69 A HN 0.176 nan 8.150 nan 0.000 0.442 70 V N -0.070 119.834 119.914 -0.016 0.000 2.343 70 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 70 V C 3.053 179.070 176.094 -0.129 0.000 1.051 70 V CA 1.886 64.060 62.300 -0.211 0.000 1.036 70 V CB -1.223 30.331 31.823 -0.449 0.000 0.654 70 V HN 0.607 nan 8.190 nan 0.000 0.451 71 A N -1.093 121.664 122.820 -0.105 0.000 1.978 71 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 71 A C 1.615 178.895 177.584 -0.506 0.000 1.170 71 A CA 1.535 53.420 52.037 -0.253 0.000 0.636 71 A CB -0.501 18.362 19.000 -0.227 0.000 0.810 71 A HN 0.735 nan 8.150 nan 0.000 0.448 72 H N -1.394 117.678 119.070 0.003 0.000 2.502 72 H HA 0.259 4.814 4.556 -0.001 0.000 0.268 72 H C 1.047 176.388 175.328 0.021 0.000 1.177 72 H CA -0.096 55.958 56.048 0.011 0.000 0.961 72 H CB 0.293 30.063 29.762 0.012 0.000 1.737 72 H HN 0.209 nan 8.280 nan 0.000 0.569 73 V N 0.642 120.583 119.914 0.044 0.000 2.688 73 V HA -0.206 3.913 4.120 -0.001 0.000 0.256 73 V C 1.444 177.576 176.094 0.063 0.000 1.084 73 V CA 1.917 64.258 62.300 0.068 0.000 1.103 73 V CB 0.032 31.852 31.823 -0.005 0.000 0.688 73 V HN 0.489 nan 8.190 nan 0.000 0.480 74 D N -0.655 119.772 120.400 0.046 0.000 2.323 74 D HA -0.013 4.627 4.640 -0.001 0.000 0.209 74 D C 0.612 176.942 176.300 0.050 0.000 0.973 74 D CA 0.873 54.897 54.000 0.039 0.000 0.874 74 D CB 0.281 41.095 40.800 0.023 0.000 0.930 74 D HN 0.564 nan 8.370 nan 0.000 0.521 75 D N -0.199 120.247 120.400 0.076 0.000 2.968 75 D HA 0.132 4.771 4.640 -0.001 0.000 0.301 75 D C 1.249 177.583 176.300 0.058 0.000 1.226 75 D CA -0.116 53.919 54.000 0.060 0.000 0.746 75 D CB 0.142 40.977 40.800 0.060 0.000 1.278 75 D HN -0.241 nan 8.370 nan 0.000 0.544 76 M N 0.250 119.880 119.600 0.049 0.000 2.086 76 M HA -0.007 4.472 4.480 -0.001 0.000 0.261 76 M C -0.837 175.456 176.300 -0.011 0.000 1.067 76 M CA 1.664 56.980 55.300 0.028 0.000 1.116 76 M CB -1.059 31.547 32.600 0.010 0.000 1.348 76 M HN 0.216 nan 8.290 nan 0.000 0.407 77 P HA -0.149 nan 4.420 nan 0.000 0.215 77 P C 0.551 177.837 177.300 -0.024 0.000 1.157 77 P CA 1.563 64.647 63.100 -0.027 0.000 0.874 77 P CB -0.185 31.502 31.700 -0.022 0.000 0.790 78 N N -1.165 117.523 118.700 -0.019 0.000 2.250 78 N HA -0.034 4.705 4.740 -0.001 0.000 0.181 78 N C 1.759 177.236 175.510 -0.056 0.000 1.017 78 N CA 0.954 53.987 53.050 -0.029 0.000 0.866 78 N CB -0.525 37.948 38.487 -0.022 0.000 0.985 78 N HN 0.009 nan 8.380 nan 0.000 0.429 79 A N 0.571 123.350 122.820 -0.068 0.000 1.933 79 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 79 A C 1.563 179.105 177.584 -0.071 0.000 1.175 79 A CA 1.019 52.981 52.037 -0.125 0.000 0.628 79 A CB -0.368 18.552 19.000 -0.133 0.000 0.814 79 A HN 0.222 nan 8.150 nan 0.000 0.444 80 L N -0.631 120.568 121.223 -0.040 0.000 2.791 80 L HA 0.139 4.478 4.340 -0.001 0.000 0.239 80 L C 2.030 178.893 176.870 -0.012 0.000 1.203 80 L CA 0.056 54.882 54.840 -0.024 0.000 1.002 80 L CB -0.038 41.997 42.059 -0.040 0.000 1.295 80 L HN 0.337 nan 8.230 nan 0.000 0.504 81 S N 1.249 116.939 115.700 -0.015 0.000 2.369 81 S HA -0.303 4.166 4.470 -0.001 0.000 0.225 81 S C 2.221 176.830 174.600 0.015 0.000 1.043 81 S CA 2.092 60.289 58.200 -0.004 0.000 1.074 81 S CB 0.078 63.275 63.200 -0.006 0.000 0.962 81 S HN 0.593 nan 8.310 nan 0.000 0.433 82 A N 0.718 123.550 122.820 0.021 0.000 1.902 82 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 82 A C 2.089 179.713 177.584 0.066 0.000 1.181 82 A CA 1.484 53.544 52.037 0.039 0.000 0.623 82 A CB -0.748 18.273 19.000 0.035 0.000 0.818 82 A HN 0.492 nan 8.150 nan 0.000 0.443 83 L N -0.209 121.063 121.223 0.082 0.000 2.093 83 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 83 L C 2.766 179.766 176.870 0.216 0.000 1.085 83 L CA 2.231 57.174 54.840 0.171 0.000 0.755 83 L CB -0.873 41.267 42.059 0.135 0.000 0.904 83 L HN 0.436 nan 8.230 nan 0.000 0.435 84 S N -1.084 114.666 115.700 0.083 0.000 2.382 84 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 84 S C 1.705 176.305 174.600 0.000 0.000 1.027 84 S CA 1.432 59.656 58.200 0.040 0.000 0.991 84 S CB -0.241 62.950 63.200 -0.015 0.000 0.823 84 S HN 0.495 nan 8.310 nan 0.000 0.469 85 D N 1.054 121.440 120.400 -0.024 0.000 2.117 85 D HA -0.069 4.570 4.640 -0.001 0.000 0.198 85 D C 1.969 178.177 176.300 -0.154 0.000 0.982 85 D CA 1.040 54.959 54.000 -0.135 0.000 0.828 85 D CB -0.508 40.313 40.800 0.036 0.000 0.967 85 D HN 0.407 nan 8.370 nan 0.000 0.464 86 L N 0.766 121.981 121.223 -0.013 0.000 2.042 86 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 86 L C 1.943 178.737 176.870 -0.126 0.000 1.076 86 L CA 1.958 56.770 54.840 -0.047 0.000 0.749 86 L CB -0.605 41.437 42.059 -0.028 0.000 0.893 86 L HN 0.005 nan 8.230 nan 0.000 0.432 87 H N -0.735 118.317 119.070 -0.030 0.000 2.395 87 H HA 0.158 4.713 4.556 -0.000 0.000 0.299 87 H C 2.173 177.376 175.328 -0.209 0.000 1.070 87 H CA 1.311 57.377 56.048 0.029 0.000 1.356 87 H CB -0.321 29.595 29.762 0.257 0.000 1.401 87 H HN 0.491 nan 8.280 nan 0.000 0.524 88 A N 0.363 123.041 122.820 -0.236 0.000 1.897 88 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 88 A C 1.422 178.693 177.584 -0.522 0.000 1.181 88 A CA 1.577 53.228 52.037 -0.643 0.000 0.620 88 A CB -0.184 18.519 19.000 -0.496 0.000 0.821 88 A HN 0.442 nan 8.150 nan 0.000 0.443 89 H N -0.931 118.043 119.070 -0.159 0.000 2.639 89 H HA 0.190 4.745 4.556 -0.002 0.000 0.267 89 H C 1.362 176.619 175.328 -0.118 0.000 0.958 89 H CA 1.089 57.061 56.048 -0.127 0.000 1.221 89 H CB 0.263 29.982 29.762 -0.072 0.000 1.446 89 H HN 0.464 nan 8.280 nan 0.000 0.512 90 K N 0.375 120.755 120.400 -0.033 0.000 2.309 90 K HA 0.212 4.531 4.320 -0.001 0.000 0.210 90 K C 2.232 178.775 176.600 -0.096 0.000 1.114 90 K CA -0.024 56.230 56.287 -0.055 0.000 0.912 90 K CB -0.001 32.465 32.500 -0.056 0.000 1.198 90 K HN 0.059 nan 8.250 nan 0.000 0.471 91 L N 1.088 122.227 121.223 -0.140 0.000 1.994 91 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 91 L C 0.509 177.345 176.870 -0.056 0.000 1.071 91 L CA 0.800 55.559 54.840 -0.134 0.000 0.745 91 L CB -0.550 41.361 42.059 -0.247 0.000 0.892 91 L HN 0.269 nan 8.230 nan 0.000 0.431 92 R N -0.345 120.093 120.500 -0.103 0.000 3.264 92 R HA -0.133 4.206 4.340 -0.001 0.000 0.251 92 R C -0.744 175.640 176.300 0.141 0.000 0.971 92 R CA -0.216 55.811 56.100 -0.122 0.000 0.658 92 R CB -1.978 28.261 30.300 -0.101 0.000 1.095 92 R HN 0.103 nan 8.270 nan 0.000 0.443 93 V N 1.154 121.201 119.914 0.221 0.000 2.555 93 V HA 0.012 4.131 4.120 -0.001 0.000 0.286 93 V C 1.178 177.472 176.094 0.334 0.000 1.044 93 V CA -0.202 62.117 62.300 0.031 0.000 1.026 93 V CB 1.298 32.958 31.823 -0.270 0.000 0.981 93 V HN 0.234 nan 8.190 nan 0.000 0.480 94 D N 6.355 126.916 120.400 0.268 0.000 2.488 94 D HA 0.036 4.675 4.640 -0.001 0.000 0.238 94 D C -1.620 174.814 176.300 0.222 0.000 1.138 94 D CA -1.150 53.012 54.000 0.270 0.000 0.873 94 D CB 1.901 42.849 40.800 0.246 0.000 1.183 94 D HN 0.261 nan 8.370 nan 0.000 0.458 95 P HA -0.140 nan 4.420 nan 0.000 0.218 95 P C 1.576 178.973 177.300 0.162 0.000 1.146 95 P CA 0.393 63.553 63.100 0.100 0.000 0.813 95 P CB 0.306 31.907 31.700 -0.167 0.000 0.778 96 V N -0.173 119.796 119.914 0.092 0.000 2.392 96 V HA -0.299 3.820 4.120 -0.001 0.000 0.249 96 V C 1.765 177.874 176.094 0.025 0.000 1.059 96 V CA 2.192 64.518 62.300 0.044 0.000 1.051 96 V CB -1.442 30.401 31.823 0.034 0.000 0.658 96 V HN 0.192 nan 8.190 nan 0.000 0.455 97 N N -0.319 118.396 118.700 0.026 0.000 2.289 97 N HA -0.130 4.609 4.740 -0.001 0.000 0.184 97 N C 1.545 176.953 175.510 -0.170 0.000 1.016 97 N CA 1.213 54.204 53.050 -0.099 0.000 0.872 97 N CB -0.313 38.066 38.487 -0.180 0.000 0.973 97 N HN 0.459 nan 8.380 nan 0.000 0.433 98 F N 1.329 121.216 119.950 -0.104 0.000 2.171 98 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 98 F C 2.213 177.955 175.800 -0.097 0.000 1.090 98 F CA 0.974 58.908 58.000 -0.109 0.000 1.293 98 F CB -0.300 38.612 39.000 -0.146 0.000 1.013 98 F HN 0.075 nan 8.300 nan 0.000 0.486 99 K N 0.934 121.372 120.400 0.065 0.000 2.148 99 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 99 K C 1.545 178.106 176.600 -0.064 0.000 1.050 99 K CA 1.639 57.924 56.287 -0.003 0.000 0.942 99 K CB -1.046 31.438 32.500 -0.026 0.000 0.724 99 K HN 0.307 nan 8.250 nan 0.000 0.446 100 L N 0.274 121.396 121.223 -0.168 0.000 2.072 100 L HA 0.014 4.353 4.340 -0.001 0.000 0.205 100 L C 2.575 179.403 176.870 -0.070 0.000 1.079 100 L CA 0.812 55.464 54.840 -0.315 0.000 0.752 100 L CB -0.559 41.162 42.059 -0.563 0.000 0.906 100 L HN 0.188 nan 8.230 nan 0.000 0.436 101 L N -0.471 120.714 121.223 -0.064 0.000 2.046 101 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 101 L C 2.723 179.605 176.870 0.021 0.000 1.077 101 L CA 1.354 56.174 54.840 -0.033 0.000 0.747 101 L CB -0.103 41.900 42.059 -0.093 0.000 0.896 101 L HN 0.268 nan 8.230 nan 0.000 0.432 102 S N -1.065 114.659 115.700 0.040 0.000 2.365 102 S HA -0.306 4.164 4.470 -0.001 0.000 0.225 102 S C 1.785 176.452 174.600 0.111 0.000 1.039 102 S CA 1.741 59.985 58.200 0.074 0.000 1.033 102 S CB -0.505 62.738 63.200 0.071 0.000 0.887 102 S HN 0.627 nan 8.310 nan 0.000 0.447 103 H N 0.560 119.659 119.070 0.049 0.000 2.319 103 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 103 H C 2.126 177.511 175.328 0.096 0.000 1.092 103 H CA 1.884 57.984 56.048 0.086 0.000 1.302 103 H CB -0.738 29.077 29.762 0.089 0.000 1.373 103 H HN 0.401 nan 8.280 nan 0.000 0.497 104 C N 0.002 119.300 119.300 -0.004 0.000 2.435 104 C HA -0.030 4.429 4.460 -0.001 0.000 0.279 104 C C 2.762 177.701 174.990 -0.085 0.000 1.321 104 C CA 0.316 59.289 59.018 -0.075 0.000 1.752 104 C CB -1.055 26.706 27.740 0.035 0.000 1.959 104 C HN 0.519 nan 8.230 nan 0.000 0.500 105 L N 0.205 121.418 121.223 -0.017 0.000 2.056 105 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 105 L C 2.335 179.204 176.870 -0.001 0.000 1.078 105 L CA 1.618 56.478 54.840 0.033 0.000 0.749 105 L CB -1.358 40.769 42.059 0.114 0.000 0.901 105 L HN 0.181 nan 8.230 nan 0.000 0.433 106 L N -1.282 119.934 121.223 -0.011 0.000 2.046 106 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 106 L C 2.551 179.254 176.870 -0.279 0.000 1.077 106 L CA 1.287 56.105 54.840 -0.037 0.000 0.747 106 L CB -0.842 41.261 42.059 0.073 0.000 0.896 106 L HN 0.019 nan 8.230 nan 0.000 0.432 107 V N -1.058 118.667 119.914 -0.316 0.000 2.343 107 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 107 V C 2.423 178.321 176.094 -0.327 0.000 1.051 107 V CA 2.132 64.221 62.300 -0.351 0.000 1.036 107 V CB -0.909 30.711 31.823 -0.339 0.000 0.654 107 V HN 0.496 nan 8.190 nan 0.000 0.451 108 T N 0.307 114.717 114.554 -0.240 0.000 2.674 108 T HA -0.168 4.181 4.350 -0.001 0.000 0.265 108 T C 1.891 176.425 174.700 -0.278 0.000 1.039 108 T CA 1.493 63.474 62.100 -0.199 0.000 1.150 108 T CB -0.355 68.426 68.868 -0.144 0.000 0.864 108 T HN 0.156 nan 8.240 nan 0.000 0.427 109 L N 1.298 122.348 121.223 -0.290 0.000 2.012 109 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 109 L C 2.841 179.414 176.870 -0.495 0.000 1.073 109 L CA 1.790 56.457 54.840 -0.288 0.000 0.748 109 L CB -1.467 40.551 42.059 -0.068 0.000 0.891 109 L HN 0.271 nan 8.230 nan 0.000 0.431 110 A N -0.783 121.488 122.820 -0.914 0.000 1.892 110 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 110 A C 2.428 179.691 177.584 -0.534 0.000 1.188 110 A CA 2.105 53.465 52.037 -1.129 0.000 0.631 110 A CB -1.006 17.278 19.000 -1.194 0.000 0.822 110 A HN 0.427 nan 8.150 nan 0.000 0.447 111 A N -2.078 120.476 122.820 -0.443 0.000 2.067 111 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 111 A C 1.937 179.207 177.584 -0.524 0.000 1.158 111 A CA 1.503 53.288 52.037 -0.421 0.000 0.661 111 A CB -0.639 18.109 19.000 -0.420 0.000 0.801 111 A HN 0.719 nan 8.150 nan 0.000 0.452 112 H N -1.728 117.122 119.070 -0.366 0.000 2.729 112 H HA 0.303 4.858 4.556 -0.001 0.000 0.263 112 H C -0.024 175.195 175.328 -0.183 0.000 0.961 112 H CA 0.246 56.098 56.048 -0.326 0.000 1.217 112 H CB 0.408 29.784 29.762 -0.642 0.000 1.447 112 H HN 0.295 nan 8.280 nan 0.000 0.496 113 L N 3.451 124.637 121.223 -0.062 0.000 2.709 113 L HA 0.191 4.530 4.340 -0.001 0.000 0.236 113 L C -1.600 175.290 176.870 0.033 0.000 1.266 113 L CA -1.378 53.474 54.840 0.019 0.000 0.987 113 L CB 1.064 43.169 42.059 0.077 0.000 1.306 113 L HN -0.043 nan 8.230 nan 0.000 0.467 114 P HA -0.230 nan 4.420 nan 0.000 0.215 114 P C 1.466 178.804 177.300 0.064 0.000 1.157 114 P CA 1.557 64.669 63.100 0.020 0.000 0.874 114 P CB 0.478 32.171 31.700 -0.011 0.000 0.790 115 A N -0.074 122.779 122.820 0.054 0.000 1.929 115 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 115 A C 2.005 179.634 177.584 0.074 0.000 1.176 115 A CA 1.591 53.661 52.037 0.055 0.000 0.628 115 A CB -0.952 18.071 19.000 0.039 0.000 0.816 115 A HN 0.143 nan 8.150 nan 0.000 0.444 116 E N -1.543 118.717 120.200 0.099 0.000 2.385 116 E HA 0.132 4.482 4.350 -0.001 0.000 0.194 116 E C 0.199 176.887 176.600 0.146 0.000 1.013 116 E CA -0.054 56.411 56.400 0.109 0.000 0.866 116 E CB -0.106 29.661 29.700 0.110 0.000 0.832 116 E HN 0.516 nan 8.360 nan 0.000 0.500 117 F N 2.680 122.642 119.950 0.019 0.000 2.666 117 F HA 0.103 4.630 4.527 -0.001 0.000 0.362 117 F C 0.454 176.283 175.800 0.048 0.000 1.190 117 F CA -0.410 57.603 58.000 0.022 0.000 1.328 117 F CB -0.556 38.432 39.000 -0.021 0.000 1.682 117 F HN -0.186 nan 8.300 nan 0.000 0.623 118 T N 0.020 114.523 114.554 -0.084 0.000 2.816 118 T HA 0.274 4.623 4.350 -0.001 0.000 0.282 118 T C -1.526 173.080 174.700 -0.157 0.000 0.993 118 T CA -1.653 60.406 62.100 -0.069 0.000 0.994 118 T CB 1.299 70.148 68.868 -0.031 0.000 1.025 118 T HN 0.063 nan 8.240 nan 0.000 0.529 119 P HA -0.065 nan 4.420 nan 0.000 0.216 119 P C 1.628 178.854 177.300 -0.123 0.000 1.153 119 P CA 1.666 64.707 63.100 -0.098 0.000 0.858 119 P CB -0.334 31.329 31.700 -0.061 0.000 0.789 120 A N -0.793 121.973 122.820 -0.090 0.000 1.898 120 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 120 A C 2.354 179.893 177.584 -0.074 0.000 1.181 120 A CA 1.686 53.680 52.037 -0.071 0.000 0.620 120 A CB -1.614 17.359 19.000 -0.045 0.000 0.819 120 A HN 0.029 nan 8.150 nan 0.000 0.442 121 V N -0.348 119.509 119.914 -0.096 0.000 2.343 121 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 121 V C 2.418 178.438 176.094 -0.123 0.000 1.051 121 V CA 2.289 64.536 62.300 -0.087 0.000 1.036 121 V CB -1.072 30.711 31.823 -0.068 0.000 0.654 121 V HN 0.855 nan 8.190 nan 0.000 0.451 122 H N 0.221 119.003 119.070 -0.481 0.000 2.319 122 H HA -0.218 4.337 4.556 -0.001 0.000 0.297 122 H C 2.252 177.482 175.328 -0.164 0.000 1.097 122 H CA 1.552 57.267 56.048 -0.554 0.000 1.285 122 H CB 0.073 29.359 29.762 -0.793 0.000 1.368 122 H HN 0.422 nan 8.280 nan 0.000 0.495 123 A N 0.070 122.861 122.820 -0.048 0.000 1.902 123 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 123 A C 2.601 180.206 177.584 0.034 0.000 1.181 123 A CA 1.780 53.791 52.037 -0.043 0.000 0.623 123 A CB -0.753 18.201 19.000 -0.077 0.000 0.818 123 A HN 0.499 nan 8.150 nan 0.000 0.443 124 S N -0.184 115.534 115.700 0.031 0.000 2.368 124 S HA -0.078 4.391 4.470 -0.001 0.000 0.225 124 S C 1.828 176.507 174.600 0.132 0.000 1.030 124 S CA 1.439 59.674 58.200 0.059 0.000 0.999 124 S CB -0.444 62.771 63.200 0.025 0.000 0.844 124 S HN 0.496 nan 8.310 nan 0.000 0.459 125 L N 1.108 122.427 121.223 0.159 0.000 2.083 125 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 125 L C 2.352 179.392 176.870 0.284 0.000 1.083 125 L CA 1.386 56.386 54.840 0.267 0.000 0.752 125 L CB -0.548 41.688 42.059 0.294 0.000 0.899 125 L HN 0.258 nan 8.230 nan 0.000 0.433 126 D N 0.134 120.676 120.400 0.237 0.000 2.104 126 D HA -0.203 4.437 4.640 -0.001 0.000 0.194 126 D C 2.174 178.552 176.300 0.131 0.000 0.994 126 D CA 1.420 55.538 54.000 0.197 0.000 0.830 126 D CB 0.170 41.087 40.800 0.195 0.000 0.959 126 D HN 0.118 nan 8.370 nan 0.000 0.452 127 K N -0.853 119.619 120.400 0.120 0.000 2.026 127 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 127 K C 2.080 178.743 176.600 0.105 0.000 1.048 127 K CA 1.035 57.373 56.287 0.085 0.000 0.929 127 K CB -0.373 32.172 32.500 0.076 0.000 0.713 127 K HN 0.201 nan 8.250 nan 0.000 0.439 128 F N 2.007 121.963 119.950 0.009 0.000 2.095 128 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 128 F C 1.718 177.505 175.800 -0.021 0.000 1.104 128 F CA 1.381 59.372 58.000 -0.015 0.000 1.232 128 F CB -0.325 38.664 39.000 -0.018 0.000 0.987 128 F HN -0.111 nan 8.300 nan 0.000 0.475 129 L N 0.141 121.274 121.223 -0.151 0.000 2.083 129 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 129 L C 2.827 179.575 176.870 -0.202 0.000 1.083 129 L CA 1.140 55.828 54.840 -0.253 0.000 0.752 129 L CB -1.251 40.797 42.059 -0.018 0.000 0.899 129 L HN 0.308 nan 8.230 nan 0.000 0.433 130 A N -0.729 122.028 122.820 -0.106 0.000 1.933 130 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 130 A C 2.521 180.012 177.584 -0.154 0.000 1.175 130 A CA 2.054 54.033 52.037 -0.096 0.000 0.628 130 A CB -0.541 18.432 19.000 -0.045 0.000 0.814 130 A HN 0.364 nan 8.150 nan 0.000 0.444 131 S N -0.491 115.106 115.700 -0.171 0.000 2.356 131 S HA -0.126 4.343 4.470 -0.001 0.000 0.223 131 S C 1.933 176.382 174.600 -0.252 0.000 1.032 131 S CA 1.402 59.496 58.200 -0.176 0.000 1.005 131 S CB -0.488 62.638 63.200 -0.124 0.000 0.867 131 S HN 0.343 nan 8.310 nan 0.000 0.449 132 V N 1.866 121.548 119.914 -0.387 0.000 2.255 132 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 132 V C 2.444 178.355 176.094 -0.304 0.000 1.051 132 V CA 2.066 64.138 62.300 -0.381 0.000 1.018 132 V CB -1.025 30.473 31.823 -0.541 0.000 0.641 132 V HN 0.439 nan 8.190 nan 0.000 0.445 133 S N -0.390 115.142 115.700 -0.280 0.000 2.374 133 S HA -0.247 4.222 4.470 -0.001 0.000 0.227 133 S C 2.046 176.343 174.600 -0.505 0.000 1.037 133 S CA 2.084 60.061 58.200 -0.371 0.000 1.024 133 S CB -0.545 62.539 63.200 -0.193 0.000 0.861 133 S HN 0.695 nan 8.310 nan 0.000 0.456 134 T N 2.061 116.410 114.554 -0.341 0.000 2.708 134 T HA -0.056 4.294 4.350 -0.001 0.000 0.266 134 T C 1.956 176.486 174.700 -0.284 0.000 1.037 134 T CA 1.259 63.181 62.100 -0.296 0.000 1.146 134 T CB -0.430 68.322 68.868 -0.194 0.000 0.865 134 T HN 0.192 nan 8.240 nan 0.000 0.435 135 V N 1.554 121.322 119.914 -0.244 0.000 2.343 135 V HA -0.098 4.022 4.120 -0.001 0.000 0.247 135 V C 2.458 178.419 176.094 -0.221 0.000 1.051 135 V CA 1.432 63.618 62.300 -0.190 0.000 1.036 135 V CB -0.624 31.110 31.823 -0.148 0.000 0.654 135 V HN 0.456 nan 8.190 nan 0.000 0.451 136 L N 0.577 121.607 121.223 -0.321 0.000 2.275 136 L HA -0.104 4.235 4.340 -0.001 0.000 0.215 136 L C 2.289 178.940 176.870 -0.365 0.000 1.119 136 L CA 1.887 56.519 54.840 -0.347 0.000 0.790 136 L CB -0.713 41.080 42.059 -0.444 0.000 0.919 136 L HN 0.603 nan 8.230 nan 0.000 0.443 137 T N -5.410 108.807 114.554 -0.561 0.000 3.054 137 T HA 0.026 4.375 4.350 -0.001 0.000 0.255 137 T C 1.765 176.252 174.700 -0.354 0.000 1.035 137 T CA 0.396 62.065 62.100 -0.717 0.000 0.941 137 T CB 0.166 68.370 68.868 -1.107 0.000 1.026 137 T HN 0.294 nan 8.240 nan 0.000 0.533 138 S N 2.040 117.625 115.700 -0.192 0.000 2.423 138 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 138 S C 1.541 176.143 174.600 0.003 0.000 1.014 138 S CA 0.389 58.530 58.200 -0.098 0.000 0.965 138 S CB -0.462 62.681 63.200 -0.094 0.000 0.785 138 S HN 0.599 nan 8.310 nan 0.000 0.495 139 K N -0.436 120.006 120.400 0.070 0.000 2.437 139 K HA 0.275 4.595 4.320 -0.001 0.000 0.205 139 K C 0.411 177.097 176.600 0.142 0.000 1.026 139 K CA -0.266 56.067 56.287 0.077 0.000 1.153 139 K CB -0.008 32.493 32.500 0.001 0.000 0.863 139 K HN 0.235 nan 8.250 nan 0.000 0.502 140 Y N 1.987 122.254 120.300 -0.054 0.000 2.165 140 Y HA -0.193 4.357 4.550 -0.001 0.000 0.286 140 Y C 1.135 177.049 175.900 0.024 0.000 1.155 140 Y CA 1.020 59.110 58.100 -0.017 0.000 1.164 140 Y CB 0.021 38.466 38.460 -0.025 0.000 0.978 140 Y HN 0.130 nan 8.280 nan 0.000 0.513 141 R N 0.000 120.602 120.500 0.170 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.162 56.100 0.104 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535