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 2dn3_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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 3.907 125.147 121.223 0.028 0.000 2.276 2 L HA 0.616 4.957 4.340 0.001 0.000 0.286 2 L C 0.891 177.776 176.870 0.025 0.000 1.061 2 L CA 0.435 55.298 54.840 0.039 0.000 0.807 2 L CB 1.457 43.556 42.059 0.067 0.000 1.177 2 L HN 0.965 nan 8.230 nan 0.000 0.429 3 S N 4.368 120.079 115.700 0.019 0.000 2.624 3 S HA 0.402 4.873 4.470 0.001 0.000 0.263 3 S C -1.784 172.821 174.600 0.008 0.000 1.287 3 S CA -0.929 57.277 58.200 0.010 0.000 0.990 3 S CB 0.600 63.804 63.200 0.006 0.000 0.950 3 S HN 0.505 nan 8.310 nan 0.000 0.561 4 P HA -0.056 nan 4.420 nan 0.000 0.215 4 P C 1.578 178.876 177.300 -0.002 0.000 1.153 4 P CA 1.987 65.087 63.100 0.000 0.000 0.853 4 P CB -0.283 31.417 31.700 -0.001 0.000 0.788 5 A N -0.241 122.577 122.820 -0.002 0.000 1.933 5 A HA -0.211 4.110 4.320 0.001 0.000 0.218 5 A C 1.987 179.568 177.584 -0.005 0.000 1.175 5 A CA 1.937 53.971 52.037 -0.004 0.000 0.628 5 A CB -1.359 17.638 19.000 -0.004 0.000 0.814 5 A HN 0.096 nan 8.150 nan 0.000 0.444 6 D N -0.004 120.397 120.400 0.001 0.000 2.117 6 D HA -0.132 4.509 4.640 0.001 0.000 0.197 6 D C 1.918 178.211 176.300 -0.012 0.000 0.987 6 D CA 1.424 55.427 54.000 0.006 0.000 0.829 6 D CB -0.247 40.569 40.800 0.027 0.000 0.961 6 D HN 0.513 nan 8.370 nan 0.000 0.460 7 K N 0.114 120.507 120.400 -0.012 0.000 2.026 7 K HA -0.069 4.252 4.320 0.001 0.000 0.208 7 K C 2.233 178.804 176.600 -0.048 0.000 1.048 7 K CA 1.256 57.522 56.287 -0.035 0.000 0.929 7 K CB -0.270 32.220 32.500 -0.017 0.000 0.713 7 K HN 0.027 nan 8.250 nan 0.000 0.439 8 T N 1.623 116.160 114.554 -0.027 0.000 2.720 8 T HA -0.128 4.223 4.350 0.001 0.000 0.268 8 T C 1.586 176.275 174.700 -0.020 0.000 1.037 8 T CA 1.524 63.612 62.100 -0.021 0.000 1.144 8 T CB -0.296 68.565 68.868 -0.011 0.000 0.864 8 T HN 0.195 nan 8.240 nan 0.000 0.444 9 N N 0.757 119.446 118.700 -0.019 0.000 2.120 9 N HA -0.051 4.689 4.740 0.001 0.000 0.188 9 N C 1.964 177.465 175.510 -0.015 0.000 1.024 9 N CA 0.734 53.778 53.050 -0.010 0.000 0.852 9 N CB -0.783 37.700 38.487 -0.007 0.000 1.003 9 N HN 0.211 nan 8.380 nan 0.000 0.424 10 V N 1.309 121.183 119.914 -0.067 0.000 2.358 10 V HA -0.170 3.951 4.120 0.001 0.000 0.246 10 V C 2.251 178.290 176.094 -0.092 0.000 1.047 10 V CA 1.412 63.625 62.300 -0.145 0.000 1.035 10 V CB -0.358 31.222 31.823 -0.405 0.000 0.658 10 V HN 0.271 nan 8.190 nan 0.000 0.452 11 K N -0.040 120.308 120.400 -0.087 0.000 2.063 11 K HA -0.164 4.157 4.320 0.001 0.000 0.208 11 K C 2.278 178.913 176.600 0.059 0.000 1.048 11 K CA 1.546 57.825 56.287 -0.012 0.000 0.928 11 K CB -0.384 32.099 32.500 -0.028 0.000 0.713 11 K HN 0.482 nan 8.250 nan 0.000 0.442 12 A N 1.094 123.934 122.820 0.034 0.000 1.873 12 A HA -0.103 4.218 4.320 0.001 0.000 0.215 12 A C 2.310 179.931 177.584 0.063 0.000 1.186 12 A CA 1.827 53.888 52.037 0.040 0.000 0.616 12 A CB -0.715 18.300 19.000 0.024 0.000 0.823 12 A HN 0.357 nan 8.150 nan 0.000 0.442 13 A N -1.309 121.561 122.820 0.084 0.000 1.858 13 A HA -0.190 4.131 4.320 0.001 0.000 0.216 13 A C 2.160 179.830 177.584 0.145 0.000 1.190 13 A CA 1.400 53.507 52.037 0.116 0.000 0.617 13 A CB -1.014 18.073 19.000 0.144 0.000 0.827 13 A HN 0.843 nan 8.150 nan 0.000 0.443 14 W N 0.990 122.286 121.300 -0.007 0.000 2.363 14 W HA -0.151 4.509 4.660 0.001 0.000 0.296 14 W C 2.010 178.534 176.519 0.008 0.000 1.212 14 W CA 1.592 58.939 57.345 0.002 0.000 1.260 14 W CB -0.517 28.908 29.460 -0.058 0.000 1.131 14 W HN 0.382 nan 8.180 nan 0.000 0.530 15 G N 1.110 109.952 108.800 0.070 0.000 2.475 15 G HA2 -0.302 3.659 3.960 0.001 0.000 0.220 15 G HA3 -0.302 3.659 3.960 0.001 0.000 0.220 15 G C 1.486 176.338 174.900 -0.081 0.000 1.125 15 G CA 0.830 45.926 45.100 -0.007 0.000 0.755 15 G HN 0.098 nan 8.290 nan 0.000 0.565 16 K N 0.313 120.674 120.400 -0.065 0.000 2.459 16 K HA 0.171 4.492 4.320 0.001 0.000 0.193 16 K C 2.326 178.871 176.600 -0.092 0.000 1.030 16 K CA 0.045 56.302 56.287 -0.049 0.000 1.026 16 K CB 0.133 32.635 32.500 0.003 0.000 0.809 16 K HN 0.320 nan 8.250 nan 0.000 0.504 17 V N 0.668 120.434 119.914 -0.248 0.000 2.548 17 V HA -0.128 3.993 4.120 0.001 0.000 0.249 17 V C 1.770 177.681 176.094 -0.306 0.000 1.055 17 V CA 1.424 63.520 62.300 -0.341 0.000 1.065 17 V CB -1.103 30.254 31.823 -0.776 0.000 0.681 17 V HN 0.522 nan 8.190 nan 0.000 0.462 18 G N 0.736 109.367 108.800 -0.281 0.000 2.661 18 G HA2 -0.386 3.575 3.960 0.001 0.000 0.327 18 G HA3 -0.386 3.575 3.960 0.001 0.000 0.327 18 G C 1.192 175.928 174.900 -0.272 0.000 1.320 18 G CA 1.002 45.974 45.100 -0.214 0.000 0.997 18 G HN 1.063 nan 8.290 nan 0.000 0.543 19 A N -1.239 121.398 122.820 -0.306 0.000 2.225 19 A HA 0.058 4.379 4.320 0.001 0.000 0.215 19 A C 1.748 179.041 177.584 -0.486 0.000 1.164 19 A CA 1.970 53.791 52.037 -0.361 0.000 0.710 19 A CB -0.512 18.271 19.000 -0.363 0.000 0.780 19 A HN 0.706 nan 8.150 nan 0.000 0.473 20 H N -0.824 117.970 119.070 -0.461 0.000 2.539 20 H HA 0.267 4.824 4.556 0.001 0.000 0.267 20 H C 2.220 177.048 175.328 -0.833 0.000 0.982 20 H CA 0.565 56.177 56.048 -0.727 0.000 1.146 20 H CB -0.146 28.874 29.762 -1.237 0.000 1.382 20 H HN 0.570 nan 8.280 nan 0.000 0.577 21 A N 1.104 123.643 122.820 -0.467 0.000 1.859 21 A HA -0.181 4.139 4.320 0.001 0.000 0.217 21 A C 2.792 180.296 177.584 -0.132 0.000 1.198 21 A CA 1.875 53.709 52.037 -0.339 0.000 0.629 21 A CB -1.221 17.683 19.000 -0.159 0.000 0.830 21 A HN 0.462 nan 8.150 nan 0.000 0.446 22 G N -0.774 107.970 108.800 -0.094 0.000 2.446 22 G HA2 -0.296 3.664 3.960 0.001 0.000 0.217 22 G HA3 -0.296 3.664 3.960 0.001 0.000 0.217 22 G C 1.509 176.405 174.900 -0.008 0.000 1.168 22 G CA 1.212 46.299 45.100 -0.022 0.000 0.771 22 G HN 0.712 nan 8.290 nan 0.000 0.551 23 E N -0.386 119.776 120.200 -0.063 0.000 2.077 23 E HA -0.159 4.192 4.350 0.001 0.000 0.193 23 E C 2.107 178.787 176.600 0.134 0.000 0.989 23 E CA 0.864 57.270 56.400 0.010 0.000 0.800 23 E CB -0.328 29.366 29.700 -0.009 0.000 0.746 23 E HN 0.737 nan 8.360 nan 0.000 0.452 24 Y N -0.437 119.816 120.300 -0.077 0.000 2.314 24 Y HA -0.049 4.501 4.550 0.002 0.000 0.293 24 Y C 2.544 178.453 175.900 0.016 0.000 1.129 24 Y CA 0.063 58.111 58.100 -0.087 0.000 1.201 24 Y CB -0.130 38.236 38.460 -0.157 0.000 0.999 24 Y HN 0.223 nan 8.280 nan 0.000 0.541 25 G N 0.232 109.155 108.800 0.205 0.000 2.418 25 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 25 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 25 G C 1.837 176.807 174.900 0.117 0.000 1.158 25 G CA 0.915 46.118 45.100 0.170 0.000 0.771 25 G HN 0.431 nan 8.290 nan 0.000 0.545 26 A N 0.703 123.587 122.820 0.106 0.000 1.902 26 A HA -0.023 4.298 4.320 0.001 0.000 0.217 26 A C 2.150 179.785 177.584 0.084 0.000 1.181 26 A CA 2.003 54.094 52.037 0.091 0.000 0.623 26 A CB -0.456 18.586 19.000 0.070 0.000 0.818 26 A HN 0.488 nan 8.150 nan 0.000 0.443 27 E N -0.078 120.184 120.200 0.104 0.000 2.077 27 E HA -0.117 4.234 4.350 0.001 0.000 0.193 27 E C 2.092 178.718 176.600 0.042 0.000 0.989 27 E CA 1.032 57.490 56.400 0.097 0.000 0.800 27 E CB -0.261 29.518 29.700 0.131 0.000 0.746 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 A N 1.034 123.877 122.820 0.038 0.000 1.902 28 A HA -0.140 4.181 4.320 0.001 0.000 0.217 28 A C 2.196 179.727 177.584 -0.088 0.000 1.181 28 A CA 1.094 53.126 52.037 -0.009 0.000 0.623 28 A CB -0.626 18.393 19.000 0.031 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 L N -0.884 120.268 121.223 -0.118 0.000 2.017 29 L HA -0.222 4.119 4.340 0.001 0.000 0.208 29 L C 2.672 179.256 176.870 -0.476 0.000 1.073 29 L CA 1.920 56.526 54.840 -0.389 0.000 0.745 29 L CB -0.515 41.399 42.059 -0.242 0.000 0.894 29 L HN 0.597 nan 8.230 nan 0.000 0.432 30 E N 0.375 120.528 120.200 -0.079 0.000 2.085 30 E HA -0.247 4.104 4.350 0.001 0.000 0.194 30 E C 2.359 178.975 176.600 0.028 0.000 0.994 30 E CA 1.172 57.629 56.400 0.094 0.000 0.801 30 E CB 0.085 29.876 29.700 0.153 0.000 0.743 30 E HN 0.338 nan 8.360 nan 0.000 0.453 31 R N -0.012 120.473 120.500 -0.024 0.000 2.091 31 R HA -0.161 4.180 4.340 0.001 0.000 0.238 31 R C 2.561 178.844 176.300 -0.029 0.000 1.136 31 R CA 1.831 57.911 56.100 -0.032 0.000 0.959 31 R CB -0.369 29.904 30.300 -0.044 0.000 0.856 31 R HN 0.362 nan 8.270 nan 0.000 0.437 32 M N 0.030 119.586 119.600 -0.072 0.000 2.086 32 M HA -0.158 4.322 4.480 0.001 0.000 0.261 32 M C 1.416 177.765 176.300 0.080 0.000 1.067 32 M CA 1.762 57.084 55.300 0.036 0.000 1.116 32 M CB -0.035 32.483 32.600 -0.136 0.000 1.348 32 M HN 0.005 nan 8.290 nan 0.000 0.407 33 F N 0.790 120.797 119.950 0.095 0.000 2.171 33 F HA -0.173 4.355 4.527 0.001 0.000 0.300 33 F C 2.121 177.946 175.800 0.042 0.000 1.090 33 F CA 1.247 59.292 58.000 0.075 0.000 1.293 33 F CB -1.136 37.882 39.000 0.030 0.000 1.013 33 F HN 0.161 nan 8.300 nan 0.000 0.486 34 L N -1.412 119.914 121.223 0.173 0.000 2.072 34 L HA -0.146 4.195 4.340 0.001 0.000 0.205 34 L C 2.367 179.202 176.870 -0.058 0.000 1.079 34 L CA 1.186 56.059 54.840 0.056 0.000 0.752 34 L CB -0.697 41.376 42.059 0.023 0.000 0.906 34 L HN 0.026 nan 8.230 nan 0.000 0.436 35 S N -1.009 114.577 115.700 -0.190 0.000 2.425 35 S HA 0.068 4.538 4.470 0.001 0.000 0.225 35 S C 0.440 174.620 174.600 -0.700 0.000 1.024 35 S CA 0.699 58.572 58.200 -0.546 0.000 0.951 35 S CB 0.075 62.719 63.200 -0.926 0.000 0.796 35 S HN 0.208 nan 8.310 nan 0.000 0.498 36 F N 1.070 121.078 119.950 0.097 0.000 2.660 36 F HA 0.358 4.886 4.527 0.001 0.000 0.352 36 F C -2.217 173.667 175.800 0.140 0.000 1.257 36 F CA -2.031 56.030 58.000 0.102 0.000 1.200 36 F CB 1.464 40.519 39.000 0.092 0.000 1.473 36 F HN -0.039 nan 8.300 nan 0.000 0.561 37 P HA -0.159 nan 4.420 nan 0.000 0.221 37 P C 1.721 179.145 177.300 0.207 0.000 1.145 37 P CA 1.439 64.655 63.100 0.192 0.000 0.795 37 P CB -0.268 31.500 31.700 0.113 0.000 0.775 38 T N -2.847 111.835 114.554 0.213 0.000 2.897 38 T HA -0.169 4.181 4.350 0.001 0.000 0.271 38 T C 1.675 176.534 174.700 0.265 0.000 1.084 38 T CA 2.022 64.234 62.100 0.188 0.000 1.123 38 T CB -1.824 67.145 68.868 0.168 0.000 0.865 38 T HN 0.276 nan 8.240 nan 0.000 0.496 39 T N -0.275 114.499 114.554 0.367 0.000 3.035 39 T HA 0.107 4.458 4.350 0.001 0.000 0.268 39 T C 1.768 176.848 174.700 0.633 0.000 1.109 39 T CA 0.429 62.842 62.100 0.522 0.000 1.119 39 T CB -0.394 68.744 68.868 0.451 0.000 0.900 39 T HN 0.439 nan 8.240 nan 0.000 0.503 40 K N 1.365 122.016 120.400 0.418 0.000 2.283 40 K HA -0.062 4.258 4.320 0.001 0.000 0.202 40 K C 2.588 179.294 176.600 0.176 0.000 1.048 40 K CA 1.596 58.009 56.287 0.210 0.000 0.948 40 K CB -0.422 32.105 32.500 0.045 0.000 0.742 40 K HN 0.665 nan 8.250 nan 0.000 0.458 41 T N -1.956 112.666 114.554 0.113 0.000 3.072 41 T HA -0.114 4.237 4.350 0.001 0.000 0.266 41 T C 1.488 176.094 174.700 -0.157 0.000 1.127 41 T CA 0.661 62.725 62.100 -0.060 0.000 1.107 41 T CB -0.296 68.482 68.868 -0.150 0.000 0.910 41 T HN 0.169 nan 8.240 nan 0.000 0.513 42 Y N 0.190 120.491 120.300 0.001 0.000 2.561 42 Y HA 0.350 4.901 4.550 0.001 0.000 0.291 42 Y C 0.473 176.046 175.900 -0.546 0.000 1.141 42 Y CA -0.270 57.663 58.100 -0.279 0.000 1.303 42 Y CB -0.074 38.147 38.460 -0.399 0.000 1.015 42 Y HN 0.277 nan 8.280 nan 0.000 0.547 43 F N 0.435 120.360 119.950 -0.043 0.000 2.597 43 F HA 0.326 4.854 4.527 0.001 0.000 0.336 43 F C -1.741 173.960 175.800 -0.166 0.000 1.432 43 F CA -2.192 55.635 58.000 -0.288 0.000 1.120 43 F CB 0.618 39.299 39.000 -0.531 0.000 1.253 43 F HN -0.111 nan 8.300 nan 0.000 0.546 44 P HA -0.189 nan 4.420 nan 0.000 0.223 44 P C 1.150 178.552 177.300 0.171 0.000 1.151 44 P CA 1.541 64.702 63.100 0.102 0.000 0.787 44 P CB -0.107 31.626 31.700 0.055 0.000 0.788 45 H N -2.294 116.796 119.070 0.033 0.000 2.539 45 H HA 0.228 4.784 4.556 0.001 0.000 0.267 45 H C 0.253 175.798 175.328 0.361 0.000 0.982 45 H CA -0.532 55.598 56.048 0.136 0.000 1.146 45 H CB -1.036 28.793 29.762 0.110 0.000 1.382 45 H HN 0.150 nan 8.280 nan 0.000 0.577 46 F N 1.404 121.208 119.950 -0.243 0.000 2.492 46 F HA 0.216 4.744 4.527 0.001 0.000 0.327 46 F C 0.605 176.321 175.800 -0.139 0.000 1.079 46 F CA -1.388 56.483 58.000 -0.216 0.000 0.967 46 F CB 2.020 40.851 39.000 -0.282 0.000 1.169 46 F HN -0.001 nan 8.300 nan 0.000 0.472 47 D N 3.507 123.940 120.400 0.054 0.000 2.264 47 D HA 0.182 4.823 4.640 0.001 0.000 0.250 47 D C 0.182 176.459 176.300 -0.038 0.000 1.113 47 D CA -0.119 53.878 54.000 -0.005 0.000 0.871 47 D CB 1.384 42.173 40.800 -0.018 0.000 1.167 47 D HN 0.551 nan 8.370 nan 0.000 0.447 48 L N 2.944 124.120 121.223 -0.079 0.000 2.667 48 L HA 0.055 4.396 4.340 0.001 0.000 0.232 48 L C 1.229 178.095 176.870 -0.007 0.000 1.138 48 L CA -0.318 54.449 54.840 -0.121 0.000 0.921 48 L CB -0.108 41.717 42.059 -0.391 0.000 1.180 48 L HN 0.297 nan 8.230 nan 0.000 0.487 49 S N -1.832 113.872 115.700 0.006 0.000 2.589 49 S HA 0.039 4.510 4.470 0.001 0.000 0.265 49 S C 0.093 174.743 174.600 0.084 0.000 1.342 49 S CA -0.462 57.769 58.200 0.051 0.000 1.005 49 S CB 0.584 63.806 63.200 0.036 0.000 0.909 49 S HN 0.280 nan 8.310 nan 0.000 0.555 50 H N 0.433 119.515 119.070 0.020 0.000 3.001 50 H HA 0.378 4.935 4.556 0.001 0.000 0.334 50 H C 1.617 176.953 175.328 0.013 0.000 1.034 50 H CA 1.650 57.712 56.048 0.024 0.000 1.420 50 H CB -0.149 29.625 29.762 0.020 0.000 1.405 50 H HN 1.205 nan 8.280 nan 0.000 0.593 51 G N 3.020 111.522 108.800 -0.497 0.000 2.159 51 G HA2 -0.309 3.651 3.960 0.001 0.000 0.256 51 G HA3 -0.309 3.651 3.960 0.001 0.000 0.256 51 G C 0.427 175.231 174.900 -0.160 0.000 0.977 51 G CA 0.417 45.316 45.100 -0.336 0.000 0.652 51 G HN 0.878 nan 8.290 nan 0.000 0.531 52 S N 0.348 115.977 115.700 -0.118 0.000 2.525 52 S HA 0.525 4.996 4.470 0.001 0.000 0.285 52 S C 1.862 176.392 174.600 -0.117 0.000 1.283 52 S CA 0.749 58.890 58.200 -0.099 0.000 1.072 52 S CB 0.853 64.004 63.200 -0.082 0.000 0.867 52 S HN 1.643 nan 8.310 nan 0.000 0.492 53 A N 4.751 127.500 122.820 -0.119 0.000 2.019 53 A HA -0.095 4.226 4.320 0.001 0.000 0.219 53 A C 2.095 179.573 177.584 -0.178 0.000 1.164 53 A CA 1.430 53.396 52.037 -0.119 0.000 0.644 53 A CB -0.440 18.503 19.000 -0.096 0.000 0.805 53 A HN 0.943 nan 8.150 nan 0.000 0.449 54 Q N -0.697 118.930 119.800 -0.288 0.000 2.083 54 Q HA -0.060 4.281 4.340 0.001 0.000 0.198 54 Q C 2.061 177.765 176.000 -0.494 0.000 0.969 54 Q CA 1.435 56.885 55.803 -0.587 0.000 0.838 54 Q CB -0.247 27.876 28.738 -1.024 0.000 0.900 54 Q HN 0.477 nan 8.270 nan 0.000 0.436 55 V N 1.380 121.150 119.914 -0.240 0.000 2.427 55 V HA -0.256 3.865 4.120 0.001 0.000 0.248 55 V C 2.016 178.134 176.094 0.040 0.000 1.051 55 V CA 1.702 64.009 62.300 0.012 0.000 1.048 55 V CB -0.415 31.461 31.823 0.088 0.000 0.666 55 V HN 0.281 nan 8.190 nan 0.000 0.456 56 K N 0.281 120.665 120.400 -0.026 0.000 2.026 56 K HA -0.126 4.195 4.320 0.001 0.000 0.208 56 K C 2.264 178.871 176.600 0.011 0.000 1.048 56 K CA 1.588 57.869 56.287 -0.010 0.000 0.929 56 K CB -0.666 31.809 32.500 -0.042 0.000 0.713 56 K HN 0.551 nan 8.250 nan 0.000 0.439 57 G N -0.013 108.781 108.800 -0.011 0.000 2.408 57 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 57 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 57 G C 1.255 176.215 174.900 0.101 0.000 1.150 57 G CA 0.928 46.042 45.100 0.023 0.000 0.776 57 G HN 0.315 nan 8.290 nan 0.000 0.542 58 H N 0.593 119.699 119.070 0.060 0.000 2.423 58 H HA 0.034 4.591 4.556 0.001 0.000 0.297 58 H C 2.694 178.117 175.328 0.158 0.000 1.075 58 H CA 1.498 57.661 56.048 0.191 0.000 1.342 58 H CB -0.330 29.657 29.762 0.375 0.000 1.395 58 H HN 0.258 nan 8.280 nan 0.000 0.530 59 G N -0.002 108.881 108.800 0.140 0.000 2.432 59 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 59 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 59 G C 1.743 176.677 174.900 0.057 0.000 1.135 59 G CA 0.946 46.100 45.100 0.090 0.000 0.767 59 G HN 0.288 nan 8.290 nan 0.000 0.550 60 K N 1.001 121.424 120.400 0.039 0.000 2.097 60 K HA 0.020 4.341 4.320 0.001 0.000 0.206 60 K C 2.352 178.968 176.600 0.026 0.000 1.049 60 K CA 1.256 57.563 56.287 0.034 0.000 0.933 60 K CB -0.259 32.254 32.500 0.021 0.000 0.717 60 K HN 0.282 nan 8.250 nan 0.000 0.442 61 K N -0.358 120.026 120.400 -0.027 0.000 2.057 61 K HA -0.055 4.266 4.320 0.001 0.000 0.206 61 K C 1.978 178.552 176.600 -0.043 0.000 1.050 61 K CA 1.360 57.615 56.287 -0.054 0.000 0.935 61 K CB -0.162 32.250 32.500 -0.146 0.000 0.715 61 K HN -0.068 nan 8.250 nan 0.000 0.439 62 V N 1.567 121.440 119.914 -0.069 0.000 2.295 62 V HA -0.269 3.851 4.120 0.001 0.000 0.246 62 V C 2.381 178.522 176.094 0.078 0.000 1.049 62 V CA 2.089 64.397 62.300 0.012 0.000 1.024 62 V CB -0.698 31.154 31.823 0.048 0.000 0.648 62 V HN 0.365 nan 8.190 nan 0.000 0.447 63 A N -0.155 122.749 122.820 0.139 0.000 1.902 63 A HA -0.265 4.056 4.320 0.001 0.000 0.217 63 A C 1.995 179.705 177.584 0.210 0.000 1.181 63 A CA 2.064 54.267 52.037 0.277 0.000 0.623 63 A CB -0.667 18.524 19.000 0.318 0.000 0.818 63 A HN 0.537 nan 8.150 nan 0.000 0.443 64 D N 0.057 120.537 120.400 0.133 0.000 2.149 64 D HA -0.070 4.570 4.640 0.001 0.000 0.198 64 D C 2.203 178.540 176.300 0.061 0.000 0.990 64 D CA 1.499 55.561 54.000 0.104 0.000 0.839 64 D CB -0.402 40.441 40.800 0.073 0.000 0.948 64 D HN 0.438 nan 8.370 nan 0.000 0.460 65 A N 0.520 123.363 122.820 0.038 0.000 1.898 65 A HA -0.102 4.219 4.320 0.001 0.000 0.216 65 A C 2.385 179.951 177.584 -0.031 0.000 1.181 65 A CA 0.822 52.865 52.037 0.009 0.000 0.620 65 A CB -0.704 18.301 19.000 0.008 0.000 0.819 65 A HN 0.209 nan 8.150 nan 0.000 0.442 66 L N -0.049 121.132 121.223 -0.071 0.000 2.093 66 L HA -0.157 4.183 4.340 0.001 0.000 0.208 66 L C 3.029 179.724 176.870 -0.292 0.000 1.085 66 L CA 1.782 56.512 54.840 -0.184 0.000 0.755 66 L CB -0.900 40.953 42.059 -0.344 0.000 0.904 66 L HN 0.670 nan 8.230 nan 0.000 0.435 67 T N -3.067 111.349 114.554 -0.230 0.000 2.821 67 T HA -0.189 4.162 4.350 0.001 0.000 0.267 67 T C 1.725 176.406 174.700 -0.033 0.000 1.046 67 T CA 1.476 63.484 62.100 -0.153 0.000 1.139 67 T CB -0.432 68.531 68.868 0.158 0.000 0.871 67 T HN 0.192 nan 8.240 nan 0.000 0.454 68 N N 2.384 121.103 118.700 0.031 0.000 2.104 68 N HA -0.021 4.720 4.740 0.001 0.000 0.190 68 N C 2.110 177.701 175.510 0.135 0.000 1.024 68 N CA 1.882 54.999 53.050 0.112 0.000 0.853 68 N CB -0.855 37.681 38.487 0.081 0.000 1.008 68 N HN 0.584 nan 8.380 nan 0.000 0.424 69 A N -0.118 122.749 122.820 0.078 0.000 1.898 69 A HA -0.042 4.279 4.320 0.001 0.000 0.216 69 A C 2.485 180.203 177.584 0.223 0.000 1.181 69 A CA 1.514 53.633 52.037 0.136 0.000 0.620 69 A CB -0.829 18.201 19.000 0.050 0.000 0.819 69 A HN 0.168 nan 8.150 nan 0.000 0.442 70 V N -0.106 119.864 119.914 0.093 0.000 2.295 70 V HA -0.263 3.857 4.120 0.001 0.000 0.246 70 V C 3.021 179.062 176.094 -0.088 0.000 1.049 70 V CA 2.022 64.244 62.300 -0.130 0.000 1.024 70 V CB -1.170 30.432 31.823 -0.368 0.000 0.648 70 V HN 0.603 nan 8.190 nan 0.000 0.447 71 A N -1.131 121.634 122.820 -0.092 0.000 2.067 71 A HA -0.155 4.166 4.320 0.001 0.000 0.219 71 A C 1.434 178.754 177.584 -0.439 0.000 1.158 71 A CA 1.421 53.322 52.037 -0.227 0.000 0.661 71 A CB -0.518 18.356 19.000 -0.210 0.000 0.801 71 A HN 0.767 nan 8.150 nan 0.000 0.452 72 H N -2.161 116.917 119.070 0.013 0.000 2.587 72 H HA 0.304 4.861 4.556 0.001 0.000 0.245 72 H C 0.940 176.283 175.328 0.026 0.000 1.238 72 H CA -0.010 56.046 56.048 0.014 0.000 0.963 72 H CB 0.712 30.477 29.762 0.005 0.000 1.904 72 H HN 0.110 nan 8.280 nan 0.000 0.584 73 V N 0.142 120.107 119.914 0.085 0.000 2.720 73 V HA -0.197 3.924 4.120 0.001 0.000 0.256 73 V C 1.140 177.281 176.094 0.079 0.000 1.082 73 V CA 2.009 64.375 62.300 0.109 0.000 1.101 73 V CB 0.060 31.937 31.823 0.090 0.000 0.693 73 V HN 0.583 nan 8.190 nan 0.000 0.479 74 D N -0.488 119.950 120.400 0.062 0.000 2.340 74 D HA 0.024 4.665 4.640 0.001 0.000 0.220 74 D C 0.566 176.893 176.300 0.046 0.000 1.039 74 D CA 0.684 54.711 54.000 0.046 0.000 0.866 74 D CB 0.302 41.124 40.800 0.035 0.000 0.913 74 D HN 0.516 nan 8.370 nan 0.000 0.523 75 D N -0.158 120.281 120.400 0.065 0.000 2.908 75 D HA 0.137 4.778 4.640 0.001 0.000 0.361 75 D C 1.210 177.525 176.300 0.024 0.000 1.416 75 D CA -0.147 53.878 54.000 0.042 0.000 0.796 75 D CB 0.038 40.872 40.800 0.056 0.000 1.185 75 D HN -0.145 nan 8.370 nan 0.000 0.451 76 M N 0.059 119.669 119.600 0.017 0.000 2.132 76 M HA 0.033 4.514 4.480 0.001 0.000 0.263 76 M C -1.010 175.259 176.300 -0.053 0.000 1.065 76 M CA 1.484 56.776 55.300 -0.012 0.000 1.122 76 M CB -0.418 32.162 32.600 -0.033 0.000 1.365 76 M HN 0.029 nan 8.290 nan 0.000 0.411 77 P HA -0.171 nan 4.420 nan 0.000 0.216 77 P C 0.763 178.023 177.300 -0.067 0.000 1.153 77 P CA 1.452 64.509 63.100 -0.071 0.000 0.858 77 P CB -0.214 31.451 31.700 -0.058 0.000 0.789 78 N N -0.521 118.145 118.700 -0.056 0.000 2.106 78 N HA -0.117 4.623 4.740 0.001 0.000 0.188 78 N C 1.629 177.089 175.510 -0.084 0.000 1.029 78 N CA 1.513 54.525 53.050 -0.063 0.000 0.848 78 N CB -0.908 37.545 38.487 -0.057 0.000 1.007 78 N HN -0.070 nan 8.380 nan 0.000 0.423 79 A N 0.207 122.971 122.820 -0.093 0.000 1.940 79 A HA -0.020 4.301 4.320 0.001 0.000 0.219 79 A C 1.888 179.424 177.584 -0.081 0.000 1.176 79 A CA 1.047 53.014 52.037 -0.118 0.000 0.631 79 A CB -0.540 18.411 19.000 -0.082 0.000 0.814 79 A HN 0.388 nan 8.150 nan 0.000 0.446 80 L N -0.844 120.333 121.223 -0.077 0.000 2.700 80 L HA 0.110 4.451 4.340 0.001 0.000 0.234 80 L C 2.215 179.035 176.870 -0.084 0.000 1.156 80 L CA 0.365 55.157 54.840 -0.080 0.000 0.946 80 L CB 0.051 42.043 42.059 -0.112 0.000 1.216 80 L HN 0.412 nan 8.230 nan 0.000 0.493 81 S N 0.966 116.620 115.700 -0.077 0.000 2.359 81 S HA -0.243 4.228 4.470 0.001 0.000 0.224 81 S C 2.200 176.762 174.600 -0.064 0.000 1.035 81 S CA 1.790 59.945 58.200 -0.075 0.000 1.018 81 S CB 0.122 63.287 63.200 -0.057 0.000 0.876 81 S HN 0.534 nan 8.310 nan 0.000 0.448 82 A N 0.854 123.651 122.820 -0.039 0.000 1.902 82 A HA 0.001 4.322 4.320 0.001 0.000 0.217 82 A C 2.107 179.687 177.584 -0.007 0.000 1.181 82 A CA 1.525 53.551 52.037 -0.019 0.000 0.623 82 A CB -0.803 18.196 19.000 -0.002 0.000 0.818 82 A HN 0.526 nan 8.150 nan 0.000 0.443 83 L N 0.484 121.713 121.223 0.009 0.000 2.141 83 L HA -0.109 4.232 4.340 0.001 0.000 0.209 83 L C 2.640 179.563 176.870 0.088 0.000 1.094 83 L CA 2.351 57.245 54.840 0.090 0.000 0.763 83 L CB -0.472 41.626 42.059 0.065 0.000 0.908 83 L HN 0.410 nan 8.230 nan 0.000 0.437 84 S N -0.873 114.784 115.700 -0.072 0.000 2.368 84 S HA -0.154 4.316 4.470 0.001 0.000 0.224 84 S C 1.591 176.021 174.600 -0.283 0.000 1.029 84 S CA 1.132 59.220 58.200 -0.187 0.000 0.988 84 S CB -0.546 62.517 63.200 -0.228 0.000 0.838 84 S HN 0.448 nan 8.310 nan 0.000 0.462 85 D N 1.581 121.809 120.400 -0.286 0.000 2.123 85 D HA -0.055 4.586 4.640 0.001 0.000 0.196 85 D C 1.898 178.008 176.300 -0.316 0.000 0.992 85 D CA 0.636 54.340 54.000 -0.493 0.000 0.833 85 D CB -0.530 40.187 40.800 -0.138 0.000 0.954 85 D HN 0.235 nan 8.370 nan 0.000 0.455 86 L N 0.327 121.491 121.223 -0.098 0.000 2.017 86 L HA -0.176 4.165 4.340 0.001 0.000 0.208 86 L C 2.042 178.853 176.870 -0.099 0.000 1.073 86 L CA 1.935 56.735 54.840 -0.066 0.000 0.745 86 L CB -0.532 41.497 42.059 -0.049 0.000 0.894 86 L HN 0.042 nan 8.230 nan 0.000 0.432 87 H N -1.095 117.934 119.070 -0.067 0.000 2.395 87 H HA 0.077 4.634 4.556 0.001 0.000 0.299 87 H C 2.046 177.367 175.328 -0.012 0.000 1.070 87 H CA 1.389 57.445 56.048 0.013 0.000 1.356 87 H CB -0.172 29.677 29.762 0.145 0.000 1.401 87 H HN 0.501 nan 8.280 nan 0.000 0.524 88 A N -0.277 122.480 122.820 -0.105 0.000 1.887 88 A HA -0.053 4.267 4.320 0.001 0.000 0.212 88 A C 1.720 179.367 177.584 0.105 0.000 1.198 88 A CA 1.002 52.937 52.037 -0.171 0.000 0.628 88 A CB -0.434 18.147 19.000 -0.697 0.000 0.847 88 A HN 0.505 nan 8.150 nan 0.000 0.449 89 H N -0.947 118.130 119.070 0.012 0.000 2.317 89 H HA 0.027 4.583 4.556 0.001 0.000 0.304 89 H C 2.153 177.501 175.328 0.034 0.000 1.067 89 H CA 1.319 57.386 56.048 0.032 0.000 1.352 89 H CB 0.184 29.949 29.762 0.004 0.000 1.398 89 H HN 0.392 nan 8.280 nan 0.000 0.510 90 K N 1.048 121.534 120.400 0.144 0.000 2.099 90 K HA 0.004 4.325 4.320 0.001 0.000 0.203 90 K C 1.811 178.434 176.600 0.038 0.000 1.047 90 K CA 0.574 56.900 56.287 0.064 0.000 0.963 90 K CB 0.269 32.781 32.500 0.020 0.000 0.759 90 K HN 0.203 nan 8.250 nan 0.000 0.451 91 L N 0.529 121.765 121.223 0.021 0.000 2.446 91 L HA 0.121 4.462 4.340 0.001 0.000 0.219 91 L C 0.091 177.047 176.870 0.144 0.000 1.116 91 L CA -0.110 54.743 54.840 0.022 0.000 0.844 91 L CB 0.093 42.094 42.059 -0.097 0.000 0.970 91 L HN 0.143 nan 8.230 nan 0.000 0.457 92 R N -0.163 120.453 120.500 0.193 0.000 3.416 92 R HA -0.122 4.219 4.340 0.001 0.000 0.263 92 R C -0.622 175.893 176.300 0.359 0.000 1.053 92 R CA 0.202 56.471 56.100 0.281 0.000 0.705 92 R CB -3.131 27.288 30.300 0.199 0.000 1.124 92 R HN 0.074 nan 8.270 nan 0.000 0.444 93 V N 1.354 121.463 119.914 0.325 0.000 2.529 93 V HA 0.009 4.130 4.120 0.001 0.000 0.292 93 V C 1.308 177.602 176.094 0.334 0.000 1.028 93 V CA -0.401 62.006 62.300 0.179 0.000 1.074 93 V CB 1.032 32.828 31.823 -0.045 0.000 0.958 93 V HN 0.189 nan 8.190 nan 0.000 0.481 94 D N 7.982 128.533 120.400 0.251 0.000 2.487 94 D HA 0.034 4.675 4.640 0.001 0.000 0.243 94 D C -1.252 175.186 176.300 0.229 0.000 1.154 94 D CA -1.443 52.668 54.000 0.185 0.000 0.876 94 D CB 1.802 42.702 40.800 0.166 0.000 1.161 94 D HN 0.270 nan 8.370 nan 0.000 0.478 95 P HA -0.149 nan 4.420 nan 0.000 0.219 95 P C 1.655 179.121 177.300 0.276 0.000 1.146 95 P CA 0.450 63.783 63.100 0.389 0.000 0.808 95 P CB 0.247 32.078 31.700 0.218 0.000 0.779 96 V N 0.648 120.636 119.914 0.123 0.000 2.469 96 V HA -0.229 3.891 4.120 0.001 0.000 0.251 96 V C 2.191 178.287 176.094 0.004 0.000 1.064 96 V CA 1.862 64.193 62.300 0.052 0.000 1.066 96 V CB -1.301 30.531 31.823 0.015 0.000 0.667 96 V HN 0.167 nan 8.190 nan 0.000 0.461 97 N N -0.304 118.375 118.700 -0.036 0.000 2.381 97 N HA -0.077 4.664 4.740 0.001 0.000 0.182 97 N C 1.580 176.926 175.510 -0.273 0.000 1.025 97 N CA 1.132 54.068 53.050 -0.190 0.000 0.888 97 N CB -0.327 37.996 38.487 -0.273 0.000 0.965 97 N HN 0.488 nan 8.380 nan 0.000 0.438 98 F N 1.658 121.577 119.950 -0.052 0.000 2.234 98 F HA -0.017 4.510 4.527 0.001 0.000 0.299 98 F C 2.190 177.954 175.800 -0.060 0.000 1.087 98 F CA 0.877 58.839 58.000 -0.063 0.000 1.340 98 F CB -0.067 38.891 39.000 -0.070 0.000 1.031 98 F HN -0.050 nan 8.300 nan 0.000 0.500 99 K N 0.275 120.725 120.400 0.083 0.000 2.097 99 K HA -0.130 4.191 4.320 0.001 0.000 0.206 99 K C 1.963 178.535 176.600 -0.047 0.000 1.049 99 K CA 1.201 57.499 56.287 0.017 0.000 0.933 99 K CB -0.356 32.133 32.500 -0.019 0.000 0.717 99 K HN 0.319 nan 8.250 nan 0.000 0.442 100 L N 0.316 121.438 121.223 -0.168 0.000 2.044 100 L HA -0.153 4.188 4.340 0.001 0.000 0.205 100 L C 2.396 179.233 176.870 -0.054 0.000 1.075 100 L CA 0.487 55.138 54.840 -0.316 0.000 0.747 100 L CB -0.472 41.237 42.059 -0.583 0.000 0.903 100 L HN 0.127 nan 8.230 nan 0.000 0.435 101 L N -0.386 120.803 121.223 -0.056 0.000 2.083 101 L HA -0.140 4.201 4.340 0.001 0.000 0.209 101 L C 2.580 179.478 176.870 0.046 0.000 1.083 101 L CA 1.633 56.467 54.840 -0.011 0.000 0.752 101 L CB -0.500 41.524 42.059 -0.058 0.000 0.899 101 L HN 0.083 nan 8.230 nan 0.000 0.433 102 S N -1.318 114.423 115.700 0.069 0.000 2.368 102 S HA -0.275 4.196 4.470 0.001 0.000 0.225 102 S C 1.944 176.629 174.600 0.142 0.000 1.030 102 S CA 1.453 59.714 58.200 0.102 0.000 0.999 102 S CB -0.603 62.658 63.200 0.101 0.000 0.844 102 S HN 0.757 nan 8.310 nan 0.000 0.459 103 H N 0.592 119.701 119.070 0.065 0.000 2.352 103 H HA -0.069 4.488 4.556 0.001 0.000 0.299 103 H C 2.073 177.460 175.328 0.099 0.000 1.097 103 H CA 1.755 57.862 56.048 0.098 0.000 1.311 103 H CB -0.754 29.069 29.762 0.101 0.000 1.377 103 H HN 0.372 nan 8.280 nan 0.000 0.504 104 C N -0.016 119.271 119.300 -0.022 0.000 2.432 104 C HA -0.003 4.458 4.460 0.001 0.000 0.280 104 C C 2.931 177.872 174.990 -0.082 0.000 1.353 104 C CA 0.616 59.576 59.018 -0.097 0.000 1.766 104 C CB -1.100 26.656 27.740 0.026 0.000 1.924 104 C HN 0.548 nan 8.230 nan 0.000 0.509 105 L N 0.141 121.362 121.223 -0.004 0.000 2.056 105 L HA -0.140 4.201 4.340 0.001 0.000 0.207 105 L C 2.548 179.426 176.870 0.014 0.000 1.078 105 L CA 1.337 56.206 54.840 0.049 0.000 0.749 105 L CB -0.515 41.617 42.059 0.122 0.000 0.901 105 L HN 0.359 nan 8.230 nan 0.000 0.433 106 L N -1.099 120.127 121.223 0.005 0.000 2.046 106 L HA -0.217 4.124 4.340 0.001 0.000 0.208 106 L C 2.537 179.225 176.870 -0.304 0.000 1.077 106 L CA 0.970 55.797 54.840 -0.020 0.000 0.747 106 L CB -0.594 41.526 42.059 0.101 0.000 0.896 106 L HN 0.080 nan 8.230 nan 0.000 0.432 107 V N -0.502 119.212 119.914 -0.333 0.000 2.343 107 V HA -0.289 3.832 4.120 0.001 0.000 0.247 107 V C 2.562 178.448 176.094 -0.347 0.000 1.051 107 V CA 2.365 64.434 62.300 -0.385 0.000 1.036 107 V CB -0.741 30.861 31.823 -0.368 0.000 0.654 107 V HN 0.489 nan 8.190 nan 0.000 0.451 108 T N 0.408 114.820 114.554 -0.238 0.000 2.708 108 T HA -0.133 4.218 4.350 0.001 0.000 0.266 108 T C 1.883 176.430 174.700 -0.256 0.000 1.037 108 T CA 1.553 63.540 62.100 -0.189 0.000 1.146 108 T CB -0.296 68.518 68.868 -0.090 0.000 0.865 108 T HN 0.299 nan 8.240 nan 0.000 0.435 109 L N 0.725 121.800 121.223 -0.246 0.000 2.046 109 L HA -0.078 4.263 4.340 0.001 0.000 0.208 109 L C 3.059 179.688 176.870 -0.402 0.000 1.077 109 L CA 1.200 55.904 54.840 -0.226 0.000 0.747 109 L CB -0.687 41.365 42.059 -0.013 0.000 0.896 109 L HN 0.242 nan 8.230 nan 0.000 0.432 110 A N 0.052 122.388 122.820 -0.807 0.000 1.933 110 A HA -0.161 4.160 4.320 0.001 0.000 0.218 110 A C 2.466 179.755 177.584 -0.492 0.000 1.175 110 A CA 1.723 53.158 52.037 -1.003 0.000 0.628 110 A CB -0.639 17.506 19.000 -1.425 0.000 0.814 110 A HN 0.407 nan 8.150 nan 0.000 0.444 111 A N -2.127 120.424 122.820 -0.449 0.000 2.066 111 A HA -0.073 4.247 4.320 0.001 0.000 0.218 111 A C 1.919 179.180 177.584 -0.538 0.000 1.157 111 A CA 1.347 53.118 52.037 -0.444 0.000 0.670 111 A CB -0.552 18.164 19.000 -0.474 0.000 0.804 111 A HN 0.672 nan 8.150 nan 0.000 0.453 112 H N -1.856 116.991 119.070 -0.372 0.000 2.729 112 H HA 0.344 4.901 4.556 0.001 0.000 0.263 112 H C -0.082 175.125 175.328 -0.203 0.000 0.961 112 H CA 0.373 56.212 56.048 -0.348 0.000 1.217 112 H CB 0.542 29.888 29.762 -0.693 0.000 1.447 112 H HN 0.286 nan 8.280 nan 0.000 0.496 113 L N 2.848 124.033 121.223 -0.064 0.000 2.678 113 L HA 0.197 4.538 4.340 0.001 0.000 0.250 113 L C -1.778 175.108 176.870 0.027 0.000 1.455 113 L CA -1.212 53.632 54.840 0.006 0.000 0.823 113 L CB 1.637 43.721 42.059 0.041 0.000 1.107 113 L HN -0.053 nan 8.230 nan 0.000 0.514 114 P HA -0.172 nan 4.420 nan 0.000 0.217 114 P C 1.457 178.804 177.300 0.080 0.000 1.150 114 P CA 1.209 64.330 63.100 0.035 0.000 0.832 114 P CB 0.470 32.169 31.700 -0.003 0.000 0.787 115 A N 0.060 122.913 122.820 0.056 0.000 2.015 115 A HA -0.162 4.159 4.320 0.001 0.000 0.219 115 A C 2.018 179.646 177.584 0.073 0.000 1.163 115 A CA 1.528 53.598 52.037 0.056 0.000 0.646 115 A CB -0.898 18.124 19.000 0.037 0.000 0.806 115 A HN 0.103 nan 8.150 nan 0.000 0.448 116 E N -1.394 118.864 120.200 0.097 0.000 2.230 116 E HA 0.076 4.427 4.350 0.001 0.000 0.192 116 E C 0.408 177.098 176.600 0.150 0.000 0.987 116 E CA 0.199 56.664 56.400 0.108 0.000 0.841 116 E CB -0.205 29.563 29.700 0.114 0.000 0.783 116 E HN 0.547 nan 8.360 nan 0.000 0.481 117 F N 2.501 122.459 119.950 0.014 0.000 2.733 117 F HA 0.120 4.647 4.527 0.001 0.000 0.344 117 F C 0.329 176.153 175.800 0.040 0.000 1.179 117 F CA -0.488 57.522 58.000 0.016 0.000 1.316 117 F CB -0.622 38.360 39.000 -0.030 0.000 1.577 117 F HN -0.200 nan 8.300 nan 0.000 0.591 118 T N -0.409 114.116 114.554 -0.049 0.000 2.813 118 T HA 0.175 4.526 4.350 0.001 0.000 0.297 118 T C -1.488 173.126 174.700 -0.143 0.000 1.036 118 T CA -1.400 60.665 62.100 -0.058 0.000 1.044 118 T CB 1.063 69.916 68.868 -0.026 0.000 0.993 118 T HN 0.075 nan 8.240 nan 0.000 0.535 119 P HA -0.061 nan 4.420 nan 0.000 0.216 119 P C 1.688 178.919 177.300 -0.115 0.000 1.153 119 P CA 1.606 64.649 63.100 -0.094 0.000 0.858 119 P CB -0.327 31.340 31.700 -0.055 0.000 0.789 120 A N -0.771 122.001 122.820 -0.080 0.000 1.902 120 A HA -0.143 4.177 4.320 0.001 0.000 0.217 120 A C 2.318 179.863 177.584 -0.064 0.000 1.181 120 A CA 1.767 53.766 52.037 -0.064 0.000 0.623 120 A CB -1.632 17.345 19.000 -0.039 0.000 0.818 120 A HN 0.046 nan 8.150 nan 0.000 0.443 121 V N -0.554 119.313 119.914 -0.078 0.000 2.453 121 V HA -0.257 3.864 4.120 0.001 0.000 0.247 121 V C 2.367 178.407 176.094 -0.091 0.000 1.048 121 V CA 2.087 64.349 62.300 -0.064 0.000 1.049 121 V CB -1.079 30.719 31.823 -0.041 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.493 119.299 119.070 -0.439 0.000 2.319 122 H HA -0.230 4.327 4.556 0.001 0.000 0.297 122 H C 2.251 177.478 175.328 -0.169 0.000 1.097 122 H CA 1.602 57.324 56.048 -0.544 0.000 1.285 122 H CB 0.099 29.372 29.762 -0.816 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.102 122.883 122.820 -0.065 0.000 1.902 123 A HA -0.164 4.157 4.320 0.001 0.000 0.217 123 A C 2.606 180.205 177.584 0.024 0.000 1.181 123 A CA 1.729 53.727 52.037 -0.065 0.000 0.623 123 A CB -0.748 18.196 19.000 -0.094 0.000 0.818 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.118 115.598 115.700 0.026 0.000 2.368 124 S HA -0.096 4.375 4.470 0.001 0.000 0.225 124 S C 1.824 176.497 174.600 0.122 0.000 1.030 124 S CA 1.481 59.714 58.200 0.056 0.000 0.999 124 S CB -0.450 62.765 63.200 0.025 0.000 0.844 124 S HN 0.498 nan 8.310 nan 0.000 0.459 125 L N 1.047 122.356 121.223 0.143 0.000 2.093 125 L HA -0.148 4.193 4.340 0.001 0.000 0.208 125 L C 2.355 179.391 176.870 0.277 0.000 1.085 125 L CA 1.422 56.403 54.840 0.236 0.000 0.755 125 L CB -0.534 41.683 42.059 0.263 0.000 0.904 125 L HN 0.280 nan 8.230 nan 0.000 0.435 126 D N 0.103 120.646 120.400 0.238 0.000 2.117 126 D HA -0.202 4.439 4.640 0.001 0.000 0.197 126 D C 2.154 178.539 176.300 0.141 0.000 0.987 126 D CA 1.341 55.463 54.000 0.204 0.000 0.829 126 D CB 0.181 41.094 40.800 0.188 0.000 0.961 126 D HN 0.130 nan 8.370 nan 0.000 0.460 127 K N -0.715 119.759 120.400 0.124 0.000 2.057 127 K HA -0.129 4.192 4.320 0.001 0.000 0.207 127 K C 2.060 178.729 176.600 0.115 0.000 1.049 127 K CA 0.867 57.209 56.287 0.092 0.000 0.931 127 K CB -0.353 32.193 32.500 0.076 0.000 0.714 127 K HN 0.216 nan 8.250 nan 0.000 0.440 128 F N 2.067 122.025 119.950 0.014 0.000 2.102 128 F HA -0.167 4.361 4.527 0.001 0.000 0.298 128 F C 1.758 177.552 175.800 -0.010 0.000 1.105 128 F CA 1.399 59.396 58.000 -0.005 0.000 1.239 128 F CB -0.263 38.734 39.000 -0.006 0.000 0.991 128 F HN -0.129 nan 8.300 nan 0.000 0.474 129 L N -0.211 120.987 121.223 -0.041 0.000 2.156 129 L HA -0.100 4.241 4.340 0.001 0.000 0.208 129 L C 2.744 179.527 176.870 -0.144 0.000 1.095 129 L CA 0.911 55.648 54.840 -0.170 0.000 0.770 129 L CB -1.144 40.939 42.059 0.041 0.000 0.914 129 L HN 0.248 nan 8.230 nan 0.000 0.439 130 A N -0.567 122.217 122.820 -0.061 0.000 1.930 130 A HA -0.167 4.154 4.320 0.001 0.000 0.217 130 A C 2.518 180.030 177.584 -0.120 0.000 1.175 130 A CA 1.963 53.965 52.037 -0.059 0.000 0.627 130 A CB -0.479 18.513 19.000 -0.014 0.000 0.815 130 A HN 0.349 nan 8.150 nan 0.000 0.443 131 S N -0.441 115.170 115.700 -0.150 0.000 2.368 131 S HA -0.111 4.360 4.470 0.001 0.000 0.224 131 S C 1.897 176.342 174.600 -0.259 0.000 1.029 131 S CA 1.300 59.397 58.200 -0.172 0.000 0.988 131 S CB -0.424 62.696 63.200 -0.134 0.000 0.838 131 S HN 0.342 nan 8.310 nan 0.000 0.462 132 V N 1.780 121.454 119.914 -0.400 0.000 2.287 132 V HA -0.192 3.929 4.120 0.001 0.000 0.248 132 V C 2.434 178.328 176.094 -0.335 0.000 1.053 132 V CA 2.002 64.058 62.300 -0.406 0.000 1.027 132 V CB -0.924 30.579 31.823 -0.533 0.000 0.646 132 V HN 0.432 nan 8.190 nan 0.000 0.447 133 S N -0.548 114.982 115.700 -0.283 0.000 2.368 133 S HA -0.203 4.268 4.470 0.001 0.000 0.225 133 S C 2.071 176.437 174.600 -0.391 0.000 1.030 133 S CA 1.887 59.885 58.200 -0.336 0.000 0.999 133 S CB -0.433 62.692 63.200 -0.125 0.000 0.844 133 S HN 0.693 nan 8.310 nan 0.000 0.459 134 T N 2.124 116.528 114.554 -0.249 0.000 2.720 134 T HA -0.075 4.276 4.350 0.001 0.000 0.268 134 T C 1.928 176.482 174.700 -0.244 0.000 1.037 134 T CA 1.306 63.284 62.100 -0.203 0.000 1.144 134 T CB -0.422 68.367 68.868 -0.132 0.000 0.864 134 T HN 0.196 nan 8.240 nan 0.000 0.444 135 V N 1.438 121.199 119.914 -0.256 0.000 2.343 135 V HA -0.067 4.053 4.120 0.001 0.000 0.247 135 V C 2.378 178.273 176.094 -0.332 0.000 1.051 135 V CA 1.383 63.536 62.300 -0.245 0.000 1.036 135 V CB -0.606 31.092 31.823 -0.209 0.000 0.654 135 V HN 0.458 nan 8.190 nan 0.000 0.451 136 L N 0.684 121.626 121.223 -0.468 0.000 2.465 136 L HA -0.054 4.287 4.340 0.001 0.000 0.224 136 L C 1.956 178.390 176.870 -0.726 0.000 1.145 136 L CA 1.548 56.026 54.840 -0.604 0.000 0.834 136 L CB -0.632 40.945 42.059 -0.803 0.000 0.944 136 L HN 0.577 nan 8.230 nan 0.000 0.451 137 T N -5.671 108.505 114.554 -0.630 0.000 3.174 137 T HA 0.064 4.414 4.350 0.001 0.000 0.269 137 T C 1.435 175.935 174.700 -0.333 0.000 1.017 137 T CA 0.309 62.122 62.100 -0.479 0.000 0.899 137 T CB 0.223 68.981 68.868 -0.185 0.000 1.077 137 T HN 0.243 nan 8.240 nan 0.000 0.552 138 S N 0.854 116.361 115.700 -0.321 0.000 2.558 138 S HA 0.185 4.655 4.470 0.001 0.000 0.217 138 S C 1.404 175.906 174.600 -0.164 0.000 0.975 138 S CA -0.392 57.699 58.200 -0.182 0.000 0.912 138 S CB -0.155 62.953 63.200 -0.153 0.000 0.776 138 S HN 0.224 nan 8.310 nan 0.000 0.526 139 K N 1.059 121.277 120.400 -0.303 0.000 2.440 139 K HA 0.271 4.591 4.320 0.001 0.000 0.206 139 K C -0.797 175.756 176.600 -0.078 0.000 1.025 139 K CA -0.322 55.856 56.287 -0.182 0.000 1.135 139 K CB -0.182 32.116 32.500 -0.338 0.000 0.856 139 K HN 0.497 nan 8.250 nan 0.000 0.502 140 Y N 2.149 122.484 120.300 0.059 0.000 2.578 140 Y HA -0.037 4.514 4.550 0.002 0.000 0.339 140 Y C 1.170 177.134 175.900 0.108 0.000 1.231 140 Y CA 0.138 58.302 58.100 0.107 0.000 1.461 140 Y CB 0.490 38.990 38.460 0.067 0.000 1.323 140 Y HN 0.066 nan 8.280 nan 0.000 0.590 141 R N 0.000 120.660 120.500 0.267 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.179 56.100 0.132 0.000 0.921 141 R CB 0.000 30.337 30.300 0.062 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535