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 1y4r_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 L N 4.434 125.674 121.223 0.029 0.000 2.418 2 L HA 0.384 4.729 4.340 0.007 0.000 0.274 2 L C 1.046 177.930 176.870 0.024 0.000 1.135 2 L CA 0.346 55.210 54.840 0.041 0.000 0.870 2 L CB 1.351 43.453 42.059 0.073 0.000 1.154 2 L HN 0.901 nan 8.230 nan 0.000 0.462 3 S N 3.790 119.501 115.700 0.017 0.000 2.645 3 S HA 0.345 4.819 4.470 0.007 0.000 0.266 3 S C -1.867 172.736 174.600 0.005 0.000 1.258 3 S CA -1.179 57.025 58.200 0.008 0.000 0.990 3 S CB 1.235 64.437 63.200 0.003 0.000 0.967 3 S HN 0.388 nan 8.310 nan 0.000 0.556 4 P HA 0.075 nan 4.420 nan 0.000 0.217 4 P C 1.500 178.796 177.300 -0.007 0.000 1.151 4 P CA 1.598 64.696 63.100 -0.003 0.000 0.828 4 P CB -0.254 31.443 31.700 -0.004 0.000 0.788 5 A N 0.045 122.861 122.820 -0.006 0.000 1.902 5 A HA -0.221 4.104 4.320 0.007 0.000 0.217 5 A C 2.034 179.611 177.584 -0.011 0.000 1.181 5 A CA 1.996 54.027 52.037 -0.009 0.000 0.623 5 A CB -1.441 17.554 19.000 -0.008 0.000 0.818 5 A HN 0.075 nan 8.150 nan 0.000 0.443 6 D N -0.010 120.387 120.400 -0.006 0.000 2.092 6 D HA -0.147 4.498 4.640 0.007 0.000 0.193 6 D C 1.947 178.232 176.300 -0.026 0.000 0.994 6 D CA 1.583 55.580 54.000 -0.004 0.000 0.828 6 D CB -0.323 40.488 40.800 0.018 0.000 0.963 6 D HN 0.508 nan 8.370 nan 0.000 0.450 7 K N 0.119 120.504 120.400 -0.024 0.000 2.103 7 K HA -0.097 4.227 4.320 0.007 0.000 0.207 7 K C 2.204 178.767 176.600 -0.062 0.000 1.048 7 K CA 1.236 57.493 56.287 -0.050 0.000 0.930 7 K CB -0.277 32.207 32.500 -0.026 0.000 0.716 7 K HN 0.081 nan 8.250 nan 0.000 0.444 8 T N 1.528 116.060 114.554 -0.036 0.000 2.643 8 T HA -0.121 4.234 4.350 0.007 0.000 0.264 8 T C 1.605 176.289 174.700 -0.028 0.000 1.045 8 T CA 1.495 63.579 62.100 -0.028 0.000 1.155 8 T CB -0.342 68.516 68.868 -0.017 0.000 0.863 8 T HN 0.199 nan 8.240 nan 0.000 0.420 9 N N 0.974 119.658 118.700 -0.026 0.000 2.037 9 N HA -0.106 4.638 4.740 0.007 0.000 0.196 9 N C 1.975 177.473 175.510 -0.021 0.000 1.034 9 N CA 0.962 54.001 53.050 -0.018 0.000 0.861 9 N CB -1.027 37.450 38.487 -0.016 0.000 1.039 9 N HN 0.186 nan 8.380 nan 0.000 0.427 10 V N 1.493 121.361 119.914 -0.076 0.000 2.255 10 V HA -0.235 3.890 4.120 0.007 0.000 0.247 10 V C 2.121 178.163 176.094 -0.088 0.000 1.051 10 V CA 1.672 63.874 62.300 -0.162 0.000 1.018 10 V CB -0.419 31.135 31.823 -0.447 0.000 0.641 10 V HN 0.363 nan 8.190 nan 0.000 0.445 11 K N 0.157 120.507 120.400 -0.084 0.000 2.147 11 K HA -0.099 4.225 4.320 0.007 0.000 0.205 11 K C 2.251 178.880 176.600 0.047 0.000 1.049 11 K CA 1.348 57.628 56.287 -0.012 0.000 0.936 11 K CB -0.389 32.094 32.500 -0.029 0.000 0.722 11 K HN 0.496 nan 8.250 nan 0.000 0.446 12 A N 1.827 124.665 122.820 0.029 0.000 1.832 12 A HA -0.105 4.220 4.320 0.007 0.000 0.214 12 A C 2.461 180.085 177.584 0.067 0.000 1.200 12 A CA 1.806 53.866 52.037 0.038 0.000 0.610 12 A CB -0.995 18.020 19.000 0.024 0.000 0.842 12 A HN 0.295 nan 8.150 nan 0.000 0.444 13 A N -1.671 121.202 122.820 0.089 0.000 1.892 13 A HA -0.254 4.071 4.320 0.007 0.000 0.218 13 A C 2.174 179.849 177.584 0.151 0.000 1.188 13 A CA 1.609 53.725 52.037 0.131 0.000 0.631 13 A CB -1.022 18.082 19.000 0.174 0.000 0.822 13 A HN 0.834 nan 8.150 nan 0.000 0.447 14 W N 0.529 121.828 121.300 -0.003 0.000 2.425 14 W HA -0.078 4.587 4.660 0.009 0.000 0.277 14 W C 2.140 178.661 176.519 0.003 0.000 1.231 14 W CA 1.139 58.486 57.345 0.003 0.000 1.248 14 W CB -0.337 29.098 29.460 -0.041 0.000 1.117 14 W HN 0.426 nan 8.180 nan 0.000 0.568 15 G N 0.930 109.788 108.800 0.097 0.000 2.440 15 G HA2 -0.282 3.683 3.960 0.007 0.000 0.218 15 G HA3 -0.282 3.683 3.960 0.007 0.000 0.218 15 G C 1.595 176.469 174.900 -0.043 0.000 1.154 15 G CA 0.755 45.872 45.100 0.027 0.000 0.767 15 G HN 0.047 nan 8.290 nan 0.000 0.552 16 K N 0.332 120.709 120.400 -0.038 0.000 2.155 16 K HA 0.072 4.397 4.320 0.007 0.000 0.203 16 K C 2.607 179.150 176.600 -0.094 0.000 1.052 16 K CA 0.379 56.644 56.287 -0.036 0.000 0.948 16 K CB -0.623 31.884 32.500 0.011 0.000 0.728 16 K HN 0.282 nan 8.250 nan 0.000 0.448 17 V N 0.901 120.670 119.914 -0.241 0.000 2.252 17 V HA -0.243 3.881 4.120 0.007 0.000 0.249 17 V C 1.863 177.728 176.094 -0.381 0.000 1.056 17 V CA 1.962 64.007 62.300 -0.425 0.000 1.022 17 V CB -1.268 29.959 31.823 -0.992 0.000 0.641 17 V HN 0.596 nan 8.190 nan 0.000 0.445 18 G N 0.072 108.663 108.800 -0.348 0.000 2.652 18 G HA2 -0.359 3.606 3.960 0.007 0.000 0.318 18 G HA3 -0.359 3.606 3.960 0.007 0.000 0.318 18 G C 1.053 175.760 174.900 -0.321 0.000 1.295 18 G CA 0.769 45.716 45.100 -0.253 0.000 0.999 18 G HN 1.312 nan 8.290 nan 0.000 0.548 19 A N -0.696 121.903 122.820 -0.368 0.000 2.248 19 A HA 0.169 4.494 4.320 0.007 0.000 0.210 19 A C 1.636 178.855 177.584 -0.608 0.000 1.174 19 A CA 1.928 53.704 52.037 -0.436 0.000 0.750 19 A CB -0.507 18.248 19.000 -0.408 0.000 0.780 19 A HN 0.701 nan 8.150 nan 0.000 0.478 20 H N -1.447 117.347 119.070 -0.459 0.000 2.586 20 H HA 0.296 4.856 4.556 0.008 0.000 0.273 20 H C 2.271 177.058 175.328 -0.902 0.000 0.997 20 H CA 0.588 56.204 56.048 -0.719 0.000 1.177 20 H CB -0.091 29.023 29.762 -1.081 0.000 1.471 20 H HN 0.532 nan 8.280 nan 0.000 0.538 21 A N 1.264 123.741 122.820 -0.572 0.000 1.903 21 A HA -0.204 4.120 4.320 0.007 0.000 0.219 21 A C 2.751 180.256 177.584 -0.132 0.000 1.191 21 A CA 1.976 53.788 52.037 -0.374 0.000 0.638 21 A CB -1.234 17.678 19.000 -0.147 0.000 0.823 21 A HN 0.459 nan 8.150 nan 0.000 0.451 22 G N -0.410 108.327 108.800 -0.105 0.000 2.440 22 G HA2 -0.230 3.734 3.960 0.007 0.000 0.218 22 G HA3 -0.230 3.734 3.960 0.007 0.000 0.218 22 G C 1.385 176.286 174.900 0.001 0.000 1.154 22 G CA 1.054 46.139 45.100 -0.024 0.000 0.767 22 G HN 0.731 nan 8.290 nan 0.000 0.552 23 E N -0.329 119.849 120.200 -0.036 0.000 2.106 23 E HA -0.113 4.242 4.350 0.007 0.000 0.192 23 E C 2.198 178.910 176.600 0.186 0.000 0.984 23 E CA 0.869 57.305 56.400 0.059 0.000 0.806 23 E CB -0.215 29.533 29.700 0.081 0.000 0.750 23 E HN 0.517 nan 8.360 nan 0.000 0.458 24 Y N 0.847 121.092 120.300 -0.092 0.000 2.314 24 Y HA 0.051 4.606 4.550 0.007 0.000 0.293 24 Y C 2.547 178.444 175.900 -0.005 0.000 1.129 24 Y CA 0.703 58.741 58.100 -0.103 0.000 1.201 24 Y CB -1.239 37.121 38.460 -0.166 0.000 0.999 24 Y HN 0.064 nan 8.280 nan 0.000 0.541 25 G N 0.090 108.997 108.800 0.179 0.000 2.453 25 G HA2 -0.206 3.759 3.960 0.007 0.000 0.215 25 G HA3 -0.206 3.759 3.960 0.007 0.000 0.215 25 G C 2.016 176.967 174.900 0.085 0.000 1.201 25 G CA 1.463 46.641 45.100 0.129 0.000 0.784 25 G HN 0.421 nan 8.290 nan 0.000 0.545 26 A N 0.709 123.581 122.820 0.086 0.000 1.917 26 A HA -0.164 4.160 4.320 0.007 0.000 0.219 26 A C 2.192 179.822 177.584 0.077 0.000 1.182 26 A CA 2.283 54.370 52.037 0.083 0.000 0.633 26 A CB -0.577 18.469 19.000 0.076 0.000 0.819 26 A HN 0.529 nan 8.150 nan 0.000 0.448 27 E N -0.408 119.845 120.200 0.088 0.000 2.106 27 E HA -0.076 4.278 4.350 0.007 0.000 0.192 27 E C 2.126 178.742 176.600 0.026 0.000 0.984 27 E CA 0.903 57.347 56.400 0.074 0.000 0.806 27 E CB -0.252 29.496 29.700 0.080 0.000 0.750 27 E HN 0.554 nan 8.360 nan 0.000 0.458 28 A N 0.982 123.812 122.820 0.017 0.000 1.933 28 A HA -0.138 4.186 4.320 0.007 0.000 0.218 28 A C 2.162 179.681 177.584 -0.108 0.000 1.175 28 A CA 1.019 53.044 52.037 -0.019 0.000 0.628 28 A CB -0.555 18.458 19.000 0.020 0.000 0.814 28 A HN 0.291 nan 8.150 nan 0.000 0.444 29 L N -0.982 120.149 121.223 -0.153 0.000 2.027 29 L HA -0.184 4.160 4.340 0.007 0.000 0.206 29 L C 2.667 179.212 176.870 -0.543 0.000 1.074 29 L CA 1.758 56.319 54.840 -0.465 0.000 0.745 29 L CB -0.536 41.332 42.059 -0.317 0.000 0.898 29 L HN 0.548 nan 8.230 nan 0.000 0.433 30 E N 0.502 120.625 120.200 -0.128 0.000 2.097 30 E HA -0.261 4.094 4.350 0.007 0.000 0.196 30 E C 2.332 178.941 176.600 0.015 0.000 1.000 30 E CA 1.358 57.796 56.400 0.064 0.000 0.804 30 E CB 0.098 29.887 29.700 0.148 0.000 0.740 30 E HN 0.400 nan 8.360 nan 0.000 0.454 31 R N -0.185 120.293 120.500 -0.036 0.000 2.115 31 R HA -0.071 4.274 4.340 0.007 0.000 0.230 31 R C 2.485 178.777 176.300 -0.012 0.000 1.111 31 R CA 1.318 57.404 56.100 -0.025 0.000 0.976 31 R CB -0.271 30.013 30.300 -0.027 0.000 0.870 31 R HN 0.323 nan 8.270 nan 0.000 0.445 32 M N 0.130 119.684 119.600 -0.076 0.000 2.132 32 M HA -0.117 4.368 4.480 0.007 0.000 0.263 32 M C 1.287 177.646 176.300 0.097 0.000 1.065 32 M CA 1.688 57.010 55.300 0.037 0.000 1.122 32 M CB 0.036 32.539 32.600 -0.161 0.000 1.365 32 M HN 0.008 nan 8.290 nan 0.000 0.411 33 F N 0.786 120.785 119.950 0.081 0.000 2.134 33 F HA -0.184 4.347 4.527 0.006 0.000 0.299 33 F C 2.113 177.932 175.800 0.033 0.000 1.097 33 F CA 1.257 59.287 58.000 0.049 0.000 1.264 33 F CB -1.161 37.841 39.000 0.004 0.000 1.001 33 F HN 0.149 nan 8.300 nan 0.000 0.479 34 L N -1.332 119.988 121.223 0.163 0.000 2.095 34 L HA -0.118 4.226 4.340 0.007 0.000 0.204 34 L C 2.328 179.158 176.870 -0.067 0.000 1.080 34 L CA 1.137 56.006 54.840 0.048 0.000 0.759 34 L CB -0.693 41.381 42.059 0.024 0.000 0.914 34 L HN 0.015 nan 8.230 nan 0.000 0.439 35 S N -0.649 114.932 115.700 -0.199 0.000 2.406 35 S HA 0.058 4.533 4.470 0.007 0.000 0.224 35 S C 0.375 174.553 174.600 -0.703 0.000 1.030 35 S CA 0.709 58.558 58.200 -0.585 0.000 0.958 35 S CB 0.027 62.614 63.200 -1.022 0.000 0.811 35 S HN 0.215 nan 8.310 nan 0.000 0.489 36 F N 1.414 121.414 119.950 0.083 0.000 2.660 36 F HA 0.382 4.914 4.527 0.008 0.000 0.352 36 F C -2.189 173.688 175.800 0.129 0.000 1.257 36 F CA -2.228 55.825 58.000 0.089 0.000 1.200 36 F CB 1.183 40.229 39.000 0.076 0.000 1.473 36 F HN -0.058 nan 8.300 nan 0.000 0.561 37 P HA -0.150 nan 4.420 nan 0.000 0.225 37 P C 1.588 179.001 177.300 0.189 0.000 1.148 37 P CA 1.389 64.600 63.100 0.185 0.000 0.779 37 P CB -0.188 31.576 31.700 0.107 0.000 0.780 38 T N -3.015 111.659 114.554 0.200 0.000 3.007 38 T HA -0.120 4.234 4.350 0.007 0.000 0.270 38 T C 1.730 176.567 174.700 0.228 0.000 1.107 38 T CA 1.823 64.024 62.100 0.168 0.000 1.118 38 T CB -1.685 67.272 68.868 0.148 0.000 0.889 38 T HN 0.253 nan 8.240 nan 0.000 0.506 39 T N 0.040 114.788 114.554 0.323 0.000 2.962 39 T HA 0.045 4.399 4.350 0.007 0.000 0.270 39 T C 1.830 176.859 174.700 0.549 0.000 1.088 39 T CA 0.621 62.993 62.100 0.453 0.000 1.127 39 T CB -0.458 68.644 68.868 0.390 0.000 0.883 39 T HN 0.434 nan 8.240 nan 0.000 0.493 40 K N 1.292 121.917 120.400 0.374 0.000 2.280 40 K HA -0.080 4.244 4.320 0.007 0.000 0.202 40 K C 2.644 179.337 176.600 0.154 0.000 1.047 40 K CA 1.599 58.006 56.287 0.201 0.000 0.942 40 K CB -0.539 31.978 32.500 0.028 0.000 0.739 40 K HN 0.703 nan 8.250 nan 0.000 0.457 41 T N -1.635 112.956 114.554 0.062 0.000 2.946 41 T HA -0.179 4.175 4.350 0.007 0.000 0.271 41 T C 1.429 175.970 174.700 -0.265 0.000 1.104 41 T CA 1.019 63.030 62.100 -0.149 0.000 1.114 41 T CB -0.319 68.388 68.868 -0.268 0.000 0.867 41 T HN 0.218 nan 8.240 nan 0.000 0.513 42 Y N -0.258 120.073 120.300 0.052 0.000 2.466 42 Y HA 0.445 5.000 4.550 0.008 0.000 0.272 42 Y C 0.443 176.084 175.900 -0.432 0.000 1.169 42 Y CA -0.917 57.061 58.100 -0.202 0.000 1.285 42 Y CB 0.172 38.433 38.460 -0.332 0.000 1.078 42 Y HN 0.249 nan 8.280 nan 0.000 0.523 43 F N -0.055 119.877 119.950 -0.029 0.000 2.749 43 F HA 0.322 4.853 4.527 0.007 0.000 0.380 43 F C -1.642 174.105 175.800 -0.087 0.000 1.365 43 F CA -2.147 55.718 58.000 -0.225 0.000 1.186 43 F CB 0.446 39.105 39.000 -0.568 0.000 1.080 43 F HN -0.124 nan 8.300 nan 0.000 0.513 44 P HA -0.230 nan 4.420 nan 0.000 0.219 44 P C 1.090 178.516 177.300 0.209 0.000 1.146 44 P CA 1.762 64.945 63.100 0.138 0.000 0.808 44 P CB -0.147 31.598 31.700 0.076 0.000 0.779 45 H N -2.678 116.457 119.070 0.107 0.000 2.539 45 H HA 0.260 4.820 4.556 0.007 0.000 0.267 45 H C 0.404 175.938 175.328 0.343 0.000 0.982 45 H CA -0.670 55.484 56.048 0.177 0.000 1.146 45 H CB -1.217 28.644 29.762 0.164 0.000 1.382 45 H HN 0.149 nan 8.280 nan 0.000 0.577 46 F N 1.165 120.974 119.950 -0.236 0.000 2.483 46 F HA 0.211 4.742 4.527 0.006 0.000 0.329 46 F C 0.224 175.947 175.800 -0.128 0.000 1.064 46 F CA -1.414 56.451 58.000 -0.226 0.000 0.986 46 F CB 1.639 40.497 39.000 -0.236 0.000 1.218 46 F HN -0.007 nan 8.300 nan 0.000 0.484 47 D N 2.656 123.065 120.400 0.016 0.000 2.396 47 D HA 0.213 4.857 4.640 0.007 0.000 0.225 47 D C 0.083 176.372 176.300 -0.019 0.000 1.121 47 D CA -0.056 53.933 54.000 -0.018 0.000 0.853 47 D CB 0.592 41.364 40.800 -0.046 0.000 1.043 47 D HN 0.416 nan 8.370 nan 0.000 0.500 48 L N 2.560 123.754 121.223 -0.048 0.000 2.627 48 L HA 0.107 4.452 4.340 0.007 0.000 0.232 48 L C 1.000 177.858 176.870 -0.020 0.000 1.150 48 L CA -0.300 54.472 54.840 -0.114 0.000 0.917 48 L CB -0.639 41.214 42.059 -0.343 0.000 1.104 48 L HN 0.328 nan 8.230 nan 0.000 0.445 49 S N -1.733 113.969 115.700 0.003 0.000 2.579 49 S HA 0.021 4.495 4.470 0.007 0.000 0.275 49 S C 0.050 174.691 174.600 0.069 0.000 1.345 49 S CA -0.547 57.678 58.200 0.041 0.000 1.031 49 S CB 0.565 63.779 63.200 0.024 0.000 0.892 49 S HN 0.335 nan 8.310 nan 0.000 0.529 50 H N 1.176 120.266 119.070 0.033 0.000 3.004 50 H HA 0.385 4.946 4.556 0.008 0.000 0.316 50 H C 1.544 176.890 175.328 0.031 0.000 1.014 50 H CA 1.410 57.483 56.048 0.041 0.000 1.454 50 H CB -0.326 29.456 29.762 0.033 0.000 1.472 50 H HN 1.223 nan 8.280 nan 0.000 0.571 51 G N 3.417 111.845 108.800 -0.621 0.000 2.143 51 G HA2 -0.310 3.655 3.960 0.007 0.000 0.249 51 G HA3 -0.310 3.655 3.960 0.007 0.000 0.249 51 G C 0.333 175.121 174.900 -0.186 0.000 0.981 51 G CA 0.402 45.223 45.100 -0.465 0.000 0.665 51 G HN 1.118 nan 8.290 nan 0.000 0.528 52 S N -0.126 115.504 115.700 -0.117 0.000 2.549 52 S HA 0.615 5.089 4.470 0.007 0.000 0.283 52 S C 1.716 176.268 174.600 -0.080 0.000 1.320 52 S CA 0.596 58.748 58.200 -0.080 0.000 1.058 52 S CB 1.720 64.883 63.200 -0.061 0.000 0.882 52 S HN 1.746 nan 8.310 nan 0.000 0.498 53 A N 2.979 125.746 122.820 -0.089 0.000 2.015 53 A HA -0.082 4.242 4.320 0.007 0.000 0.219 53 A C 2.303 179.815 177.584 -0.120 0.000 1.163 53 A CA 1.332 53.319 52.037 -0.083 0.000 0.646 53 A CB -0.709 18.247 19.000 -0.073 0.000 0.806 53 A HN 0.944 nan 8.150 nan 0.000 0.448 54 Q N -0.654 119.016 119.800 -0.217 0.000 2.079 54 Q HA -0.097 4.248 4.340 0.007 0.000 0.200 54 Q C 2.131 177.960 176.000 -0.285 0.000 0.974 54 Q CA 1.617 57.137 55.803 -0.472 0.000 0.840 54 Q CB -0.183 28.022 28.738 -0.887 0.000 0.898 54 Q HN 0.516 nan 8.270 nan 0.000 0.430 55 V N 1.019 120.895 119.914 -0.064 0.000 2.358 55 V HA -0.244 3.880 4.120 0.007 0.000 0.246 55 V C 2.091 178.280 176.094 0.159 0.000 1.047 55 V CA 1.614 64.031 62.300 0.195 0.000 1.035 55 V CB -0.393 31.560 31.823 0.217 0.000 0.658 55 V HN 0.274 nan 8.190 nan 0.000 0.452 56 K N 0.217 120.651 120.400 0.057 0.000 2.009 56 K HA -0.163 4.161 4.320 0.007 0.000 0.210 56 K C 2.265 178.904 176.600 0.065 0.000 1.049 56 K CA 1.702 58.016 56.287 0.044 0.000 0.929 56 K CB -0.800 31.700 32.500 -0.000 0.000 0.714 56 K HN 0.544 nan 8.250 nan 0.000 0.440 57 G N 0.180 109.011 108.800 0.052 0.000 2.446 57 G HA2 -0.322 3.643 3.960 0.007 0.000 0.217 57 G HA3 -0.322 3.643 3.960 0.007 0.000 0.217 57 G C 1.328 176.320 174.900 0.152 0.000 1.168 57 G CA 1.473 46.615 45.100 0.070 0.000 0.771 57 G HN 0.386 nan 8.290 nan 0.000 0.551 58 H N 0.802 119.962 119.070 0.149 0.000 2.387 58 H HA 0.016 4.575 4.556 0.006 0.000 0.299 58 H C 2.676 178.124 175.328 0.200 0.000 1.090 58 H CA 1.797 58.005 56.048 0.267 0.000 1.332 58 H CB -0.572 29.503 29.762 0.521 0.000 1.386 58 H HN 0.236 nan 8.280 nan 0.000 0.516 59 G N 0.599 109.461 108.800 0.104 0.000 2.440 59 G HA2 -0.305 3.660 3.960 0.007 0.000 0.218 59 G HA3 -0.305 3.660 3.960 0.007 0.000 0.218 59 G C 1.743 176.654 174.900 0.017 0.000 1.154 59 G CA 0.776 45.898 45.100 0.038 0.000 0.767 59 G HN 0.391 nan 8.290 nan 0.000 0.552 60 K N 0.457 120.877 120.400 0.034 0.000 2.002 60 K HA -0.111 4.214 4.320 0.007 0.000 0.209 60 K C 2.548 179.167 176.600 0.031 0.000 1.048 60 K CA 1.557 57.864 56.287 0.034 0.000 0.930 60 K CB -0.228 32.292 32.500 0.035 0.000 0.714 60 K HN 0.155 nan 8.250 nan 0.000 0.438 61 K N 0.197 120.606 120.400 0.015 0.000 2.034 61 K HA -0.163 4.161 4.320 0.007 0.000 0.214 61 K C 2.007 178.599 176.600 -0.013 0.000 1.051 61 K CA 1.835 58.131 56.287 0.015 0.000 0.931 61 K CB -0.198 32.325 32.500 0.039 0.000 0.715 61 K HN -0.008 nan 8.250 nan 0.000 0.446 62 V N 0.687 120.538 119.914 -0.105 0.000 2.295 62 V HA -0.268 3.857 4.120 0.007 0.000 0.246 62 V C 2.231 178.355 176.094 0.051 0.000 1.049 62 V CA 1.985 64.253 62.300 -0.053 0.000 1.024 62 V CB -0.793 30.957 31.823 -0.121 0.000 0.648 62 V HN 0.435 nan 8.190 nan 0.000 0.447 63 A N 0.237 123.117 122.820 0.100 0.000 1.865 63 A HA -0.302 4.022 4.320 0.007 0.000 0.217 63 A C 1.982 179.705 177.584 0.231 0.000 1.191 63 A CA 2.305 54.487 52.037 0.240 0.000 0.623 63 A CB -0.831 18.292 19.000 0.206 0.000 0.826 63 A HN 0.534 nan 8.150 nan 0.000 0.444 64 D N -0.019 120.468 120.400 0.145 0.000 2.133 64 D HA -0.106 4.538 4.640 0.007 0.000 0.195 64 D C 2.196 178.554 176.300 0.096 0.000 0.997 64 D CA 1.722 55.797 54.000 0.124 0.000 0.840 64 D CB -0.491 40.359 40.800 0.085 0.000 0.947 64 D HN 0.451 nan 8.370 nan 0.000 0.452 65 A N 0.374 123.233 122.820 0.065 0.000 1.933 65 A HA -0.117 4.208 4.320 0.007 0.000 0.218 65 A C 2.365 179.949 177.584 0.001 0.000 1.175 65 A CA 0.855 52.913 52.037 0.034 0.000 0.628 65 A CB -0.698 18.321 19.000 0.032 0.000 0.814 65 A HN 0.220 nan 8.150 nan 0.000 0.444 66 L N -0.878 120.330 121.223 -0.026 0.000 2.046 66 L HA -0.163 4.182 4.340 0.007 0.000 0.208 66 L C 2.833 179.550 176.870 -0.255 0.000 1.077 66 L CA 1.817 56.554 54.840 -0.171 0.000 0.747 66 L CB -0.911 40.982 42.059 -0.277 0.000 0.896 66 L HN 0.366 nan 8.230 nan 0.000 0.432 67 T N -0.553 113.942 114.554 -0.098 0.000 2.652 67 T HA -0.240 4.114 4.350 0.007 0.000 0.267 67 T C 1.656 176.387 174.700 0.051 0.000 1.039 67 T CA 1.996 64.113 62.100 0.029 0.000 1.153 67 T CB -0.387 68.644 68.868 0.272 0.000 0.863 67 T HN 0.289 nan 8.240 nan 0.000 0.428 68 N N 1.155 119.911 118.700 0.092 0.000 2.205 68 N HA -0.072 4.673 4.740 0.007 0.000 0.186 68 N C 1.752 177.397 175.510 0.224 0.000 1.015 68 N CA 1.413 54.560 53.050 0.162 0.000 0.862 68 N CB -0.337 38.194 38.487 0.074 0.000 0.986 68 N HN 0.392 nan 8.380 nan 0.000 0.429 69 A N -0.491 122.396 122.820 0.113 0.000 1.930 69 A HA 0.032 4.357 4.320 0.007 0.000 0.215 69 A C 2.351 180.065 177.584 0.217 0.000 1.176 69 A CA 1.054 53.184 52.037 0.155 0.000 0.632 69 A CB -0.587 18.461 19.000 0.081 0.000 0.819 69 A HN 0.165 nan 8.150 nan 0.000 0.445 70 V N 0.024 119.990 119.914 0.086 0.000 2.343 70 V HA -0.245 3.879 4.120 0.007 0.000 0.247 70 V C 3.056 179.126 176.094 -0.040 0.000 1.051 70 V CA 1.895 64.135 62.300 -0.100 0.000 1.036 70 V CB -1.155 30.478 31.823 -0.316 0.000 0.654 70 V HN 0.591 nan 8.190 nan 0.000 0.451 71 A N -0.414 122.404 122.820 -0.004 0.000 1.933 71 A HA -0.209 4.115 4.320 0.007 0.000 0.218 71 A C 1.556 178.941 177.584 -0.331 0.000 1.175 71 A CA 1.887 53.846 52.037 -0.131 0.000 0.628 71 A CB -0.575 18.364 19.000 -0.102 0.000 0.814 71 A HN 0.761 nan 8.150 nan 0.000 0.444 72 H N -1.881 117.201 119.070 0.020 0.000 2.490 72 H HA 0.362 4.925 4.556 0.012 0.000 0.285 72 H C 0.996 176.346 175.328 0.037 0.000 1.127 72 H CA -0.070 55.991 56.048 0.023 0.000 0.993 72 H CB 0.118 29.891 29.762 0.018 0.000 1.653 72 H HN 0.116 nan 8.280 nan 0.000 0.557 73 V N 0.217 120.192 119.914 0.102 0.000 2.660 73 V HA -0.245 3.879 4.120 0.007 0.000 0.257 73 V C 1.285 177.432 176.094 0.088 0.000 1.088 73 V CA 2.089 64.459 62.300 0.117 0.000 1.106 73 V CB 0.016 31.866 31.823 0.046 0.000 0.686 73 V HN 0.581 nan 8.190 nan 0.000 0.481 74 D N -0.824 119.613 120.400 0.062 0.000 2.333 74 D HA 0.007 4.651 4.640 0.007 0.000 0.208 74 D C 0.768 177.101 176.300 0.054 0.000 0.984 74 D CA 0.863 54.891 54.000 0.046 0.000 0.873 74 D CB 0.261 41.075 40.800 0.025 0.000 0.935 74 D HN 0.519 nan 8.370 nan 0.000 0.521 75 D N -0.388 120.062 120.400 0.083 0.000 2.992 75 D HA 0.143 4.787 4.640 0.007 0.000 0.372 75 D C 1.429 177.766 176.300 0.062 0.000 1.374 75 D CA -0.098 53.944 54.000 0.071 0.000 0.769 75 D CB 0.061 40.916 40.800 0.093 0.000 1.215 75 D HN -0.173 nan 8.370 nan 0.000 0.473 76 M N 0.107 119.737 119.600 0.049 0.000 2.073 76 M HA -0.073 4.411 4.480 0.007 0.000 0.258 76 M C -0.781 175.504 176.300 -0.026 0.000 1.070 76 M CA 1.880 57.188 55.300 0.015 0.000 1.103 76 M CB -1.198 31.398 32.600 -0.006 0.000 1.321 76 M HN 0.114 nan 8.290 nan 0.000 0.405 77 P HA -0.142 nan 4.420 nan 0.000 0.216 77 P C 0.634 177.915 177.300 -0.032 0.000 1.150 77 P CA 1.545 64.623 63.100 -0.037 0.000 0.843 77 P CB -0.154 31.530 31.700 -0.027 0.000 0.787 78 N N -1.309 117.378 118.700 -0.023 0.000 2.251 78 N HA 0.009 4.754 4.740 0.007 0.000 0.181 78 N C 1.725 177.198 175.510 -0.061 0.000 1.019 78 N CA 0.953 53.986 53.050 -0.027 0.000 0.862 78 N CB -0.647 37.835 38.487 -0.008 0.000 0.992 78 N HN -0.059 nan 8.380 nan 0.000 0.429 79 A N 0.146 122.915 122.820 -0.086 0.000 2.019 79 A HA -0.014 4.310 4.320 0.007 0.000 0.219 79 A C 1.437 178.942 177.584 -0.132 0.000 1.164 79 A CA 1.061 52.979 52.037 -0.197 0.000 0.644 79 A CB -0.370 18.471 19.000 -0.265 0.000 0.805 79 A HN 0.272 nan 8.150 nan 0.000 0.449 80 L N 0.155 121.330 121.223 -0.079 0.000 2.857 80 L HA 0.060 4.405 4.340 0.007 0.000 0.249 80 L C 2.165 179.015 176.870 -0.034 0.000 1.172 80 L CA 0.486 55.291 54.840 -0.057 0.000 0.980 80 L CB -0.025 41.991 42.059 -0.071 0.000 1.299 80 L HN 0.457 nan 8.230 nan 0.000 0.535 81 S N 1.326 117.008 115.700 -0.030 0.000 2.380 81 S HA -0.366 4.109 4.470 0.007 0.000 0.229 81 S C 2.218 176.824 174.600 0.009 0.000 1.050 81 S CA 1.545 59.738 58.200 -0.011 0.000 1.100 81 S CB -0.593 62.602 63.200 -0.007 0.000 0.984 81 S HN 0.420 nan 8.310 nan 0.000 0.434 82 A N 1.695 124.524 122.820 0.015 0.000 1.883 82 A HA 0.016 4.340 4.320 0.007 0.000 0.217 82 A C 2.367 179.988 177.584 0.062 0.000 1.186 82 A CA 1.810 53.868 52.037 0.035 0.000 0.624 82 A CB -0.979 18.039 19.000 0.029 0.000 0.822 82 A HN 0.483 nan 8.150 nan 0.000 0.444 83 L N 0.188 121.455 121.223 0.072 0.000 2.093 83 L HA -0.130 4.215 4.340 0.007 0.000 0.208 83 L C 2.800 179.781 176.870 0.186 0.000 1.085 83 L CA 1.929 56.860 54.840 0.153 0.000 0.755 83 L CB -0.230 41.895 42.059 0.109 0.000 0.904 83 L HN 0.407 nan 8.230 nan 0.000 0.435 84 S N -1.110 114.628 115.700 0.063 0.000 2.402 84 S HA -0.144 4.330 4.470 0.007 0.000 0.229 84 S C 1.521 176.127 174.600 0.010 0.000 1.021 84 S CA 0.983 59.199 58.200 0.027 0.000 0.974 84 S CB -0.332 62.850 63.200 -0.030 0.000 0.800 84 S HN 0.408 nan 8.310 nan 0.000 0.484 85 D N 1.706 122.106 120.400 -0.000 0.000 2.077 85 D HA -0.045 4.599 4.640 0.007 0.000 0.193 85 D C 2.000 178.259 176.300 -0.067 0.000 0.989 85 D CA 0.770 54.741 54.000 -0.047 0.000 0.831 85 D CB -0.659 40.177 40.800 0.061 0.000 0.979 85 D HN 0.238 nan 8.370 nan 0.000 0.449 86 L N 0.825 122.065 121.223 0.028 0.000 1.997 86 L HA -0.267 4.077 4.340 0.007 0.000 0.216 86 L C 2.120 178.948 176.870 -0.071 0.000 1.074 86 L CA 2.087 56.925 54.840 -0.004 0.000 0.763 86 L CB -0.930 41.138 42.059 0.016 0.000 0.890 86 L HN 0.116 nan 8.230 nan 0.000 0.434 87 H N -0.527 118.545 119.070 0.003 0.000 2.321 87 H HA 0.001 4.560 4.556 0.005 0.000 0.300 87 H C 2.161 177.408 175.328 -0.136 0.000 1.087 87 H CA 1.753 57.838 56.048 0.062 0.000 1.319 87 H CB -0.534 29.393 29.762 0.275 0.000 1.379 87 H HN 0.548 nan 8.280 nan 0.000 0.501 88 A N 0.222 122.929 122.820 -0.189 0.000 1.930 88 A HA -0.152 4.173 4.320 0.007 0.000 0.217 88 A C 1.371 178.598 177.584 -0.595 0.000 1.175 88 A CA 1.689 53.313 52.037 -0.688 0.000 0.627 88 A CB -0.154 18.463 19.000 -0.639 0.000 0.815 88 A HN 0.473 nan 8.150 nan 0.000 0.443 89 H N -2.019 116.963 119.070 -0.147 0.000 2.750 89 H HA 0.223 4.781 4.556 0.003 0.000 0.263 89 H C 1.654 176.921 175.328 -0.100 0.000 0.964 89 H CA 1.071 57.049 56.048 -0.116 0.000 1.205 89 H CB 0.375 30.096 29.762 -0.068 0.000 1.454 89 H HN 0.600 nan 8.280 nan 0.000 0.503 90 K N 0.755 121.142 120.400 -0.022 0.000 2.344 90 K HA 0.142 4.466 4.320 0.007 0.000 0.229 90 K C 1.804 178.350 176.600 -0.090 0.000 1.112 90 K CA 0.022 56.280 56.287 -0.048 0.000 0.850 90 K CB 0.217 32.687 32.500 -0.050 0.000 1.311 90 K HN -0.042 nan 8.250 nan 0.000 0.448 91 L N 1.142 122.282 121.223 -0.138 0.000 2.017 91 L HA -0.036 4.308 4.340 0.007 0.000 0.208 91 L C 0.652 177.486 176.870 -0.061 0.000 1.073 91 L CA 1.165 55.915 54.840 -0.151 0.000 0.745 91 L CB -0.483 41.389 42.059 -0.311 0.000 0.894 91 L HN 0.339 nan 8.230 nan 0.000 0.432 92 R N -0.477 119.976 120.500 -0.078 0.000 3.333 92 R HA -0.139 4.205 4.340 0.007 0.000 0.256 92 R C -0.573 175.808 176.300 0.135 0.000 1.010 92 R CA -0.158 55.896 56.100 -0.076 0.000 0.680 92 R CB -2.049 28.203 30.300 -0.080 0.000 1.102 92 R HN 0.118 nan 8.270 nan 0.000 0.440 93 V N 0.781 120.801 119.914 0.176 0.000 2.740 93 V HA -0.023 4.101 4.120 0.007 0.000 0.303 93 V C 1.267 177.518 176.094 0.262 0.000 1.054 93 V CA 0.000 62.256 62.300 -0.074 0.000 1.106 93 V CB 1.032 32.642 31.823 -0.354 0.000 0.957 93 V HN 0.219 nan 8.190 nan 0.000 0.486 94 D N 5.388 125.907 120.400 0.198 0.000 2.424 94 D HA 0.077 4.722 4.640 0.007 0.000 0.244 94 D C -1.589 174.840 176.300 0.215 0.000 1.134 94 D CA -1.321 52.840 54.000 0.269 0.000 0.881 94 D CB 1.924 42.877 40.800 0.255 0.000 1.191 94 D HN 0.264 nan 8.370 nan 0.000 0.445 95 P HA -0.176 nan 4.420 nan 0.000 0.217 95 P C 1.544 178.932 177.300 0.148 0.000 1.148 95 P CA 0.616 63.772 63.100 0.093 0.000 0.834 95 P CB 0.292 31.909 31.700 -0.140 0.000 0.783 96 V N -0.401 119.563 119.914 0.083 0.000 2.392 96 V HA -0.296 3.829 4.120 0.007 0.000 0.249 96 V C 1.770 177.870 176.094 0.011 0.000 1.059 96 V CA 2.213 64.535 62.300 0.037 0.000 1.051 96 V CB -1.559 30.281 31.823 0.028 0.000 0.658 96 V HN 0.194 nan 8.190 nan 0.000 0.455 97 N N -0.234 118.466 118.700 0.000 0.000 2.289 97 N HA -0.116 4.629 4.740 0.007 0.000 0.184 97 N C 1.574 176.963 175.510 -0.202 0.000 1.016 97 N CA 1.163 54.135 53.050 -0.129 0.000 0.872 97 N CB -0.319 38.038 38.487 -0.218 0.000 0.973 97 N HN 0.471 nan 8.380 nan 0.000 0.433 98 F N 1.383 121.260 119.950 -0.121 0.000 2.216 98 F HA -0.062 4.469 4.527 0.006 0.000 0.300 98 F C 1.990 177.722 175.800 -0.112 0.000 1.085 98 F CA 0.935 58.860 58.000 -0.125 0.000 1.326 98 F CB -0.080 38.820 39.000 -0.167 0.000 1.027 98 F HN -0.025 nan 8.300 nan 0.000 0.497 99 K N 0.311 120.733 120.400 0.037 0.000 2.148 99 K HA -0.110 4.214 4.320 0.007 0.000 0.204 99 K C 1.912 178.455 176.600 -0.096 0.000 1.050 99 K CA 1.212 57.483 56.287 -0.027 0.000 0.942 99 K CB -0.379 32.088 32.500 -0.056 0.000 0.724 99 K HN 0.326 nan 8.250 nan 0.000 0.446 100 L N 0.873 121.969 121.223 -0.213 0.000 2.044 100 L HA -0.106 4.238 4.340 0.007 0.000 0.205 100 L C 2.475 179.268 176.870 -0.127 0.000 1.075 100 L CA 0.788 55.391 54.840 -0.396 0.000 0.747 100 L CB -0.498 41.161 42.059 -0.666 0.000 0.903 100 L HN 0.178 nan 8.230 nan 0.000 0.435 101 L N -0.537 120.632 121.223 -0.090 0.000 2.046 101 L HA -0.190 4.154 4.340 0.007 0.000 0.208 101 L C 2.704 179.590 176.870 0.026 0.000 1.077 101 L CA 1.300 56.118 54.840 -0.036 0.000 0.747 101 L CB -0.084 41.929 42.059 -0.077 0.000 0.896 101 L HN 0.271 nan 8.230 nan 0.000 0.432 102 S N -1.060 114.664 115.700 0.041 0.000 2.353 102 S HA -0.295 4.179 4.470 0.007 0.000 0.222 102 S C 1.787 176.461 174.600 0.123 0.000 1.035 102 S CA 1.675 59.922 58.200 0.079 0.000 1.025 102 S CB -0.453 62.790 63.200 0.072 0.000 0.902 102 S HN 0.633 nan 8.310 nan 0.000 0.440 103 H N 0.507 119.600 119.070 0.039 0.000 2.319 103 H HA -0.110 4.450 4.556 0.007 0.000 0.297 103 H C 2.094 177.473 175.328 0.086 0.000 1.097 103 H CA 1.980 58.073 56.048 0.075 0.000 1.285 103 H CB -0.761 29.041 29.762 0.067 0.000 1.368 103 H HN 0.384 nan 8.280 nan 0.000 0.495 104 C N -0.003 119.322 119.300 0.042 0.000 2.432 104 C HA -0.021 4.444 4.460 0.007 0.000 0.282 104 C C 2.691 177.646 174.990 -0.059 0.000 1.388 104 C CA 0.420 59.418 59.018 -0.033 0.000 1.777 104 C CB -1.173 26.619 27.740 0.087 0.000 1.882 104 C HN 0.542 nan 8.230 nan 0.000 0.520 105 L N 0.090 121.312 121.223 -0.000 0.000 2.095 105 L HA 0.060 4.404 4.340 0.007 0.000 0.204 105 L C 2.280 179.161 176.870 0.017 0.000 1.080 105 L CA 1.575 56.448 54.840 0.055 0.000 0.759 105 L CB -0.891 41.243 42.059 0.124 0.000 0.914 105 L HN 0.277 nan 8.230 nan 0.000 0.439 106 L N -1.925 119.290 121.223 -0.014 0.000 1.976 106 L HA -0.228 4.117 4.340 0.007 0.000 0.209 106 L C 2.456 179.120 176.870 -0.344 0.000 1.071 106 L CA 1.096 55.892 54.840 -0.072 0.000 0.746 106 L CB -0.693 41.386 42.059 0.033 0.000 0.890 106 L HN 0.028 nan 8.230 nan 0.000 0.432 107 V N -0.169 119.537 119.914 -0.347 0.000 2.278 107 V HA -0.373 3.752 4.120 0.007 0.000 0.251 107 V C 2.568 178.459 176.094 -0.338 0.000 1.062 107 V CA 2.576 64.649 62.300 -0.378 0.000 1.038 107 V CB -0.934 30.673 31.823 -0.361 0.000 0.646 107 V HN 0.538 nan 8.190 nan 0.000 0.447 108 T N -0.043 114.372 114.554 -0.231 0.000 2.746 108 T HA -0.111 4.244 4.350 0.007 0.000 0.267 108 T C 1.855 176.423 174.700 -0.219 0.000 1.039 108 T CA 1.461 63.456 62.100 -0.174 0.000 1.142 108 T CB -0.246 68.567 68.868 -0.092 0.000 0.866 108 T HN 0.307 nan 8.240 nan 0.000 0.444 109 L N 0.584 121.668 121.223 -0.231 0.000 2.072 109 L HA -0.012 4.332 4.340 0.007 0.000 0.205 109 L C 3.081 179.722 176.870 -0.381 0.000 1.079 109 L CA 1.038 55.760 54.840 -0.197 0.000 0.752 109 L CB -0.681 41.389 42.059 0.019 0.000 0.906 109 L HN 0.247 nan 8.230 nan 0.000 0.436 110 A N 0.202 122.540 122.820 -0.804 0.000 1.908 110 A HA -0.223 4.102 4.320 0.007 0.000 0.218 110 A C 2.425 179.719 177.584 -0.484 0.000 1.181 110 A CA 1.887 53.315 52.037 -1.016 0.000 0.627 110 A CB -0.682 17.473 19.000 -1.409 0.000 0.818 110 A HN 0.419 nan 8.150 nan 0.000 0.445 111 A N -2.273 120.277 122.820 -0.450 0.000 2.119 111 A HA -0.062 4.262 4.320 0.007 0.000 0.217 111 A C 1.856 179.098 177.584 -0.571 0.000 1.153 111 A CA 1.359 53.119 52.037 -0.461 0.000 0.692 111 A CB -0.538 18.153 19.000 -0.515 0.000 0.799 111 A HN 0.697 nan 8.150 nan 0.000 0.458 112 H N -1.946 116.924 119.070 -0.334 0.000 3.017 112 H HA 0.334 4.895 4.556 0.008 0.000 0.255 112 H C -0.051 175.181 175.328 -0.160 0.000 0.990 112 H CA 0.237 56.101 56.048 -0.307 0.000 1.205 112 H CB 0.549 29.946 29.762 -0.610 0.000 1.460 112 H HN 0.291 nan 8.280 nan 0.000 0.478 113 L N 3.185 124.394 121.223 -0.024 0.000 2.839 113 L HA 0.191 4.536 4.340 0.007 0.000 0.259 113 L C -1.688 175.219 176.870 0.061 0.000 1.369 113 L CA -1.327 53.538 54.840 0.043 0.000 0.845 113 L CB 1.376 43.491 42.059 0.093 0.000 1.181 113 L HN -0.052 nan 8.230 nan 0.000 0.529 114 P HA -0.292 nan 4.420 nan 0.000 0.213 114 P C 1.553 178.903 177.300 0.083 0.000 1.176 114 P CA 2.006 65.129 63.100 0.038 0.000 0.919 114 P CB 0.386 32.084 31.700 -0.004 0.000 0.791 115 A N 0.083 122.937 122.820 0.057 0.000 1.917 115 A HA -0.239 4.085 4.320 0.007 0.000 0.219 115 A C 2.113 179.739 177.584 0.070 0.000 1.182 115 A CA 2.360 54.429 52.037 0.054 0.000 0.633 115 A CB -1.339 17.683 19.000 0.037 0.000 0.819 115 A HN 0.209 nan 8.150 nan 0.000 0.448 116 E N -1.572 118.683 120.200 0.092 0.000 2.299 116 E HA 0.054 4.409 4.350 0.007 0.000 0.193 116 E C 0.603 177.286 176.600 0.139 0.000 0.998 116 E CA 0.173 56.634 56.400 0.101 0.000 0.851 116 E CB -0.180 29.585 29.700 0.107 0.000 0.795 116 E HN 0.570 nan 8.360 nan 0.000 0.492 117 F N 2.574 122.533 119.950 0.015 0.000 2.705 117 F HA 0.082 4.613 4.527 0.007 0.000 0.355 117 F C 0.494 176.317 175.800 0.038 0.000 1.172 117 F CA -0.373 57.636 58.000 0.015 0.000 1.332 117 F CB -0.624 38.360 39.000 -0.027 0.000 1.621 117 F HN -0.197 nan 8.300 nan 0.000 0.605 118 T N -0.150 114.341 114.554 -0.105 0.000 2.813 118 T HA 0.186 4.541 4.350 0.007 0.000 0.297 118 T C -1.473 173.104 174.700 -0.205 0.000 1.036 118 T CA -1.464 60.577 62.100 -0.099 0.000 1.044 118 T CB 1.306 70.147 68.868 -0.046 0.000 0.993 118 T HN 0.097 nan 8.240 nan 0.000 0.535 119 P HA -0.034 nan 4.420 nan 0.000 0.216 119 P C 1.558 178.787 177.300 -0.118 0.000 1.150 119 P CA 1.595 64.635 63.100 -0.100 0.000 0.837 119 P CB -0.279 31.390 31.700 -0.051 0.000 0.786 120 A N -0.878 121.887 122.820 -0.091 0.000 1.929 120 A HA -0.100 4.224 4.320 0.007 0.000 0.216 120 A C 2.315 179.853 177.584 -0.077 0.000 1.176 120 A CA 1.425 53.419 52.037 -0.072 0.000 0.628 120 A CB -1.535 17.437 19.000 -0.046 0.000 0.816 120 A HN 0.039 nan 8.150 nan 0.000 0.444 121 V N -0.615 119.234 119.914 -0.109 0.000 2.453 121 V HA -0.250 3.875 4.120 0.007 0.000 0.247 121 V C 2.356 178.371 176.094 -0.131 0.000 1.048 121 V CA 2.111 64.350 62.300 -0.101 0.000 1.049 121 V CB -0.955 30.818 31.823 -0.083 0.000 0.672 121 V HN 0.853 nan 8.190 nan 0.000 0.457 122 H N 0.309 119.092 119.070 -0.479 0.000 2.290 122 H HA -0.206 4.355 4.556 0.007 0.000 0.298 122 H C 2.276 177.516 175.328 -0.147 0.000 1.087 122 H CA 1.562 57.280 56.048 -0.550 0.000 1.291 122 H CB 0.076 29.385 29.762 -0.755 0.000 1.369 122 H HN 0.412 nan 8.280 nan 0.000 0.492 123 A N 0.188 122.984 122.820 -0.040 0.000 1.883 123 A HA -0.199 4.125 4.320 0.007 0.000 0.217 123 A C 2.608 180.212 177.584 0.033 0.000 1.186 123 A CA 1.974 53.983 52.037 -0.047 0.000 0.624 123 A CB -0.874 18.077 19.000 -0.081 0.000 0.822 123 A HN 0.516 nan 8.150 nan 0.000 0.444 124 S N -0.264 115.456 115.700 0.034 0.000 2.356 124 S HA -0.080 4.394 4.470 0.007 0.000 0.223 124 S C 1.849 176.529 174.600 0.133 0.000 1.032 124 S CA 1.429 59.665 58.200 0.060 0.000 1.005 124 S CB -0.462 62.751 63.200 0.022 0.000 0.867 124 S HN 0.484 nan 8.310 nan 0.000 0.449 125 L N 1.090 122.409 121.223 0.159 0.000 2.083 125 L HA -0.171 4.173 4.340 0.007 0.000 0.209 125 L C 2.355 179.405 176.870 0.300 0.000 1.083 125 L CA 1.396 56.394 54.840 0.262 0.000 0.752 125 L CB -0.497 41.734 42.059 0.287 0.000 0.899 125 L HN 0.270 nan 8.230 nan 0.000 0.433 126 D N 0.050 120.599 120.400 0.248 0.000 2.097 126 D HA -0.201 4.443 4.640 0.007 0.000 0.195 126 D C 2.182 178.565 176.300 0.138 0.000 0.989 126 D CA 1.369 55.493 54.000 0.206 0.000 0.827 126 D CB 0.156 41.076 40.800 0.201 0.000 0.966 126 D HN 0.077 nan 8.370 nan 0.000 0.456 127 K N -0.886 119.589 120.400 0.125 0.000 2.063 127 K HA -0.143 4.182 4.320 0.007 0.000 0.208 127 K C 2.047 178.708 176.600 0.101 0.000 1.048 127 K CA 0.968 57.307 56.287 0.087 0.000 0.928 127 K CB -0.326 32.221 32.500 0.079 0.000 0.713 127 K HN 0.201 nan 8.250 nan 0.000 0.442 128 F N 1.715 121.668 119.950 0.006 0.000 2.102 128 F HA -0.157 4.374 4.527 0.006 0.000 0.298 128 F C 1.688 177.472 175.800 -0.026 0.000 1.105 128 F CA 1.366 59.357 58.000 -0.014 0.000 1.239 128 F CB -0.254 38.738 39.000 -0.013 0.000 0.991 128 F HN -0.118 nan 8.300 nan 0.000 0.474 129 L N -0.075 121.076 121.223 -0.120 0.000 2.093 129 L HA -0.135 4.209 4.340 0.007 0.000 0.208 129 L C 2.809 179.565 176.870 -0.189 0.000 1.085 129 L CA 0.973 55.681 54.840 -0.220 0.000 0.755 129 L CB -1.255 40.801 42.059 -0.005 0.000 0.904 129 L HN 0.261 nan 8.230 nan 0.000 0.435 130 A N -0.160 122.601 122.820 -0.097 0.000 1.883 130 A HA -0.224 4.100 4.320 0.007 0.000 0.217 130 A C 2.522 180.011 177.584 -0.159 0.000 1.186 130 A CA 2.311 54.291 52.037 -0.095 0.000 0.624 130 A CB -0.724 18.250 19.000 -0.043 0.000 0.822 130 A HN 0.392 nan 8.150 nan 0.000 0.444 131 S N -0.459 115.136 115.700 -0.175 0.000 2.368 131 S HA -0.125 4.350 4.470 0.007 0.000 0.225 131 S C 1.858 176.299 174.600 -0.265 0.000 1.030 131 S CA 1.366 59.455 58.200 -0.186 0.000 0.999 131 S CB -0.526 62.597 63.200 -0.129 0.000 0.844 131 S HN 0.333 nan 8.310 nan 0.000 0.459 132 V N 1.683 121.363 119.914 -0.391 0.000 2.343 132 V HA -0.165 3.959 4.120 0.007 0.000 0.247 132 V C 2.451 178.349 176.094 -0.327 0.000 1.051 132 V CA 1.843 63.901 62.300 -0.403 0.000 1.036 132 V CB -0.856 30.617 31.823 -0.582 0.000 0.654 132 V HN 0.429 nan 8.190 nan 0.000 0.451 133 S N -0.547 114.972 115.700 -0.301 0.000 2.368 133 S HA -0.194 4.280 4.470 0.007 0.000 0.224 133 S C 2.107 176.417 174.600 -0.484 0.000 1.029 133 S CA 1.930 59.904 58.200 -0.377 0.000 0.988 133 S CB -0.373 62.698 63.200 -0.215 0.000 0.838 133 S HN 0.674 nan 8.310 nan 0.000 0.462 134 T N 2.062 116.418 114.554 -0.330 0.000 2.708 134 T HA -0.065 4.289 4.350 0.007 0.000 0.266 134 T C 1.934 176.465 174.700 -0.283 0.000 1.037 134 T CA 1.268 63.198 62.100 -0.284 0.000 1.146 134 T CB -0.404 68.352 68.868 -0.188 0.000 0.865 134 T HN 0.172 nan 8.240 nan 0.000 0.435 135 V N 1.627 121.387 119.914 -0.257 0.000 2.295 135 V HA -0.101 4.023 4.120 0.007 0.000 0.246 135 V C 2.468 178.415 176.094 -0.246 0.000 1.049 135 V CA 1.464 63.639 62.300 -0.209 0.000 1.024 135 V CB -0.649 31.072 31.823 -0.170 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.655 121.666 121.223 -0.353 0.000 2.362 136 L HA -0.094 4.250 4.340 0.007 0.000 0.219 136 L C 2.164 178.766 176.870 -0.447 0.000 1.134 136 L CA 1.867 56.466 54.840 -0.402 0.000 0.807 136 L CB -0.751 40.996 42.059 -0.521 0.000 0.927 136 L HN 0.624 nan 8.230 nan 0.000 0.447 137 T N -5.588 108.611 114.554 -0.591 0.000 3.129 137 T HA 0.055 4.409 4.350 0.007 0.000 0.267 137 T C 1.663 176.171 174.700 -0.320 0.000 1.018 137 T CA 0.339 62.011 62.100 -0.713 0.000 0.903 137 T CB 0.235 68.410 68.868 -1.155 0.000 1.067 137 T HN 0.271 nan 8.240 nan 0.000 0.549 138 S N 1.956 117.546 115.700 -0.182 0.000 2.402 138 S HA 0.035 4.509 4.470 0.007 0.000 0.229 138 S C 1.559 176.161 174.600 0.003 0.000 1.021 138 S CA 0.365 58.510 58.200 -0.090 0.000 0.974 138 S CB -0.456 62.690 63.200 -0.091 0.000 0.800 138 S HN 0.524 nan 8.310 nan 0.000 0.484 139 K N -0.127 120.304 120.400 0.051 0.000 2.500 139 K HA 0.312 4.636 4.320 0.007 0.000 0.206 139 K C 0.447 177.106 176.600 0.098 0.000 1.034 139 K CA -0.243 56.078 56.287 0.057 0.000 1.179 139 K CB -0.092 32.395 32.500 -0.021 0.000 0.884 139 K HN 0.442 nan 8.250 nan 0.000 0.493 140 Y N 1.492 121.749 120.300 -0.072 0.000 2.224 140 Y HA -0.224 4.329 4.550 0.006 0.000 0.289 140 Y C 1.040 176.951 175.900 0.020 0.000 1.146 140 Y CA 0.789 58.866 58.100 -0.039 0.000 1.182 140 Y CB 0.369 38.803 38.460 -0.045 0.000 0.983 140 Y HN 0.143 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.593 120.500 0.154 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.160 56.100 0.099 0.000 0.921 141 R CB 0.000 30.353 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535