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 2yrs_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 0.000 176.105 176.094 0.019 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 0.003 0.000 1.184 2 L N 4.823 126.066 121.223 0.033 0.000 2.418 2 L HA 0.425 4.769 4.340 0.005 0.000 0.274 2 L C 0.947 177.833 176.870 0.026 0.000 1.135 2 L CA 0.499 55.365 54.840 0.044 0.000 0.870 2 L CB 1.197 43.300 42.059 0.074 0.000 1.154 2 L HN 0.885 nan 8.230 nan 0.000 0.462 3 S N 3.256 118.968 115.700 0.019 0.000 2.655 3 S HA 0.364 4.837 4.470 0.005 0.000 0.265 3 S C -1.837 172.767 174.600 0.008 0.000 1.240 3 S CA -1.211 56.995 58.200 0.010 0.000 0.986 3 S CB 0.958 64.162 63.200 0.006 0.000 0.985 3 S HN 0.381 nan 8.310 nan 0.000 0.562 4 P HA -0.041 nan 4.420 nan 0.000 0.215 4 P C 1.641 178.939 177.300 -0.004 0.000 1.153 4 P CA 1.907 65.006 63.100 -0.002 0.000 0.853 4 P CB -0.343 31.356 31.700 -0.003 0.000 0.788 5 A N 0.210 123.029 122.820 -0.002 0.000 1.873 5 A HA -0.278 4.045 4.320 0.005 0.000 0.218 5 A C 2.071 179.653 177.584 -0.003 0.000 1.193 5 A CA 2.350 54.385 52.037 -0.003 0.000 0.629 5 A CB -1.583 17.415 19.000 -0.003 0.000 0.826 5 A HN 0.113 nan 8.150 nan 0.000 0.447 6 D N -0.153 120.249 120.400 0.004 0.000 2.106 6 D HA -0.174 4.469 4.640 0.005 0.000 0.191 6 D C 1.963 178.257 176.300 -0.010 0.000 0.997 6 D CA 1.678 55.684 54.000 0.012 0.000 0.834 6 D CB -0.347 40.473 40.800 0.034 0.000 0.956 6 D HN 0.514 nan 8.370 nan 0.000 0.448 7 K N 0.118 120.508 120.400 -0.015 0.000 2.009 7 K HA -0.110 4.213 4.320 0.005 0.000 0.210 7 K C 2.287 178.853 176.600 -0.056 0.000 1.049 7 K CA 1.312 57.572 56.287 -0.046 0.000 0.929 7 K CB -0.539 31.945 32.500 -0.027 0.000 0.714 7 K HN 0.095 nan 8.250 nan 0.000 0.440 8 T N 1.753 116.289 114.554 -0.030 0.000 2.684 8 T HA -0.124 4.229 4.350 0.005 0.000 0.267 8 T C 1.672 176.361 174.700 -0.019 0.000 1.036 8 T CA 1.476 63.563 62.100 -0.022 0.000 1.148 8 T CB -0.267 68.593 68.868 -0.012 0.000 0.863 8 T HN 0.203 nan 8.240 nan 0.000 0.436 9 N N 0.662 119.352 118.700 -0.016 0.000 2.120 9 N HA -0.053 4.690 4.740 0.005 0.000 0.188 9 N C 1.928 177.437 175.510 -0.002 0.000 1.024 9 N CA 0.728 53.776 53.050 -0.004 0.000 0.852 9 N CB -0.678 37.809 38.487 0.001 0.000 1.003 9 N HN 0.198 nan 8.380 nan 0.000 0.424 10 V N 1.787 121.670 119.914 -0.052 0.000 2.379 10 V HA -0.134 3.989 4.120 0.005 0.000 0.245 10 V C 2.205 178.262 176.094 -0.062 0.000 1.044 10 V CA 1.333 63.559 62.300 -0.122 0.000 1.036 10 V CB -0.216 31.360 31.823 -0.412 0.000 0.664 10 V HN 0.290 nan 8.190 nan 0.000 0.453 11 K N 0.195 120.556 120.400 -0.065 0.000 2.097 11 K HA -0.072 4.252 4.320 0.005 0.000 0.205 11 K C 2.302 178.930 176.600 0.047 0.000 1.050 11 K CA 1.391 57.675 56.287 -0.004 0.000 0.938 11 K CB -0.430 32.053 32.500 -0.029 0.000 0.718 11 K HN 0.455 nan 8.250 nan 0.000 0.442 12 A N 1.945 124.781 122.820 0.026 0.000 1.851 12 A HA -0.151 4.172 4.320 0.005 0.000 0.216 12 A C 2.474 180.090 177.584 0.054 0.000 1.195 12 A CA 2.176 54.232 52.037 0.032 0.000 0.622 12 A CB -0.790 18.223 19.000 0.022 0.000 0.831 12 A HN 0.324 nan 8.150 nan 0.000 0.444 13 A N -1.819 121.051 122.820 0.083 0.000 1.877 13 A HA -0.194 4.129 4.320 0.005 0.000 0.216 13 A C 2.160 179.804 177.584 0.099 0.000 1.186 13 A CA 1.380 53.486 52.037 0.114 0.000 0.620 13 A CB -0.924 18.177 19.000 0.168 0.000 0.822 13 A HN 0.817 nan 8.150 nan 0.000 0.443 14 W N 0.655 121.948 121.300 -0.010 0.000 2.363 14 W HA -0.138 4.524 4.660 0.004 0.000 0.296 14 W C 2.189 178.699 176.519 -0.015 0.000 1.212 14 W CA 1.511 58.848 57.345 -0.013 0.000 1.260 14 W CB -0.460 28.956 29.460 -0.074 0.000 1.131 14 W HN 0.418 nan 8.180 nan 0.000 0.530 15 G N 0.699 109.522 108.800 0.038 0.000 2.440 15 G HA2 -0.289 3.674 3.960 0.005 0.000 0.218 15 G HA3 -0.289 3.674 3.960 0.005 0.000 0.218 15 G C 1.636 176.479 174.900 -0.095 0.000 1.154 15 G CA 0.845 45.932 45.100 -0.022 0.000 0.767 15 G HN 0.017 nan 8.290 nan 0.000 0.552 16 K N 0.287 120.644 120.400 -0.071 0.000 2.147 16 K HA -0.014 4.309 4.320 0.005 0.000 0.205 16 K C 2.696 179.215 176.600 -0.134 0.000 1.049 16 K CA 0.708 56.956 56.287 -0.064 0.000 0.936 16 K CB -0.653 31.850 32.500 0.006 0.000 0.722 16 K HN 0.288 nan 8.250 nan 0.000 0.446 17 V N 0.237 119.979 119.914 -0.287 0.000 2.287 17 V HA -0.225 3.898 4.120 0.005 0.000 0.248 17 V C 1.890 177.686 176.094 -0.496 0.000 1.053 17 V CA 1.783 63.797 62.300 -0.477 0.000 1.027 17 V CB -1.248 29.974 31.823 -1.001 0.000 0.646 17 V HN 0.603 nan 8.190 nan 0.000 0.447 18 G N 0.225 108.770 108.800 -0.425 0.000 2.660 18 G HA2 -0.349 3.614 3.960 0.005 0.000 0.321 18 G HA3 -0.349 3.614 3.960 0.005 0.000 0.321 18 G C 1.019 175.709 174.900 -0.350 0.000 1.246 18 G CA 0.783 45.697 45.100 -0.309 0.000 1.000 18 G HN 1.270 nan 8.290 nan 0.000 0.550 19 A N -1.013 121.559 122.820 -0.413 0.000 2.238 19 A HA 0.311 4.634 4.320 0.005 0.000 0.208 19 A C 1.601 178.918 177.584 -0.446 0.000 1.177 19 A CA 1.531 53.342 52.037 -0.377 0.000 0.804 19 A CB -0.339 18.473 19.000 -0.314 0.000 0.823 19 A HN 0.677 nan 8.150 nan 0.000 0.482 20 H N -0.424 118.361 119.070 -0.476 0.000 2.543 20 H HA 0.291 4.850 4.556 0.005 0.000 0.269 20 H C 2.102 176.887 175.328 -0.906 0.000 1.005 20 H CA 0.379 55.980 56.048 -0.745 0.000 1.146 20 H CB -0.366 28.735 29.762 -1.102 0.000 1.353 20 H HN 0.539 nan 8.280 nan 0.000 0.595 21 A N 0.671 123.200 122.820 -0.485 0.000 1.883 21 A HA -0.137 4.186 4.320 0.005 0.000 0.217 21 A C 2.783 180.307 177.584 -0.100 0.000 1.186 21 A CA 1.740 53.590 52.037 -0.311 0.000 0.624 21 A CB -1.065 17.900 19.000 -0.058 0.000 0.822 21 A HN 0.464 nan 8.150 nan 0.000 0.444 22 G N -1.042 107.720 108.800 -0.064 0.000 2.422 22 G HA2 -0.201 3.762 3.960 0.005 0.000 0.218 22 G HA3 -0.201 3.762 3.960 0.005 0.000 0.218 22 G C 1.469 176.372 174.900 0.006 0.000 1.140 22 G CA 1.021 46.120 45.100 -0.001 0.000 0.775 22 G HN 0.657 nan 8.290 nan 0.000 0.545 23 E N -0.617 119.564 120.200 -0.032 0.000 2.051 23 E HA -0.153 4.201 4.350 0.005 0.000 0.192 23 E C 2.164 178.838 176.600 0.124 0.000 0.991 23 E CA 0.748 57.158 56.400 0.018 0.000 0.799 23 E CB -0.138 29.547 29.700 -0.026 0.000 0.748 23 E HN 0.460 nan 8.360 nan 0.000 0.449 24 Y N -0.067 120.140 120.300 -0.156 0.000 2.165 24 Y HA -0.125 4.429 4.550 0.006 0.000 0.286 24 Y C 2.450 178.309 175.900 -0.068 0.000 1.155 24 Y CA 1.241 59.233 58.100 -0.180 0.000 1.164 24 Y CB -1.269 37.055 38.460 -0.226 0.000 0.978 24 Y HN 0.151 nan 8.280 nan 0.000 0.513 25 G N -0.920 107.968 108.800 0.146 0.000 2.421 25 G HA2 -0.086 3.877 3.960 0.005 0.000 0.217 25 G HA3 -0.086 3.877 3.960 0.005 0.000 0.217 25 G C 1.922 176.839 174.900 0.029 0.000 1.143 25 G CA 0.904 46.055 45.100 0.084 0.000 0.784 25 G HN 0.464 nan 8.290 nan 0.000 0.541 26 A N 0.741 123.585 122.820 0.039 0.000 1.897 26 A HA 0.046 4.370 4.320 0.005 0.000 0.215 26 A C 2.116 179.709 177.584 0.015 0.000 1.181 26 A CA 1.891 53.947 52.037 0.032 0.000 0.620 26 A CB -0.398 18.621 19.000 0.032 0.000 0.821 26 A HN 0.461 nan 8.150 nan 0.000 0.443 27 E N 0.089 120.303 120.200 0.023 0.000 2.051 27 E HA -0.123 4.230 4.350 0.005 0.000 0.192 27 E C 2.105 178.689 176.600 -0.026 0.000 0.991 27 E CA 1.092 57.502 56.400 0.016 0.000 0.799 27 E CB -0.298 29.418 29.700 0.027 0.000 0.748 27 E HN 0.490 nan 8.360 nan 0.000 0.449 28 A N 0.871 123.669 122.820 -0.037 0.000 1.978 28 A HA -0.172 4.151 4.320 0.005 0.000 0.220 28 A C 2.168 179.664 177.584 -0.146 0.000 1.170 28 A CA 1.314 53.308 52.037 -0.071 0.000 0.636 28 A CB -0.573 18.405 19.000 -0.036 0.000 0.810 28 A HN 0.343 nan 8.150 nan 0.000 0.448 29 L N -1.335 119.773 121.223 -0.191 0.000 2.131 29 L HA -0.088 4.255 4.340 0.005 0.000 0.206 29 L C 2.554 179.077 176.870 -0.579 0.000 1.087 29 L CA 1.409 55.966 54.840 -0.471 0.000 0.767 29 L CB -0.317 41.524 42.059 -0.364 0.000 0.917 29 L HN 0.599 nan 8.230 nan 0.000 0.441 30 E N 0.464 120.571 120.200 -0.156 0.000 2.072 30 E HA -0.224 4.129 4.350 0.005 0.000 0.191 30 E C 2.328 178.933 176.600 0.007 0.000 0.985 30 E CA 1.015 57.444 56.400 0.049 0.000 0.801 30 E CB 0.126 29.888 29.700 0.103 0.000 0.750 30 E HN 0.317 nan 8.360 nan 0.000 0.452 31 R N 0.029 120.500 120.500 -0.049 0.000 2.073 31 R HA -0.140 4.203 4.340 0.005 0.000 0.234 31 R C 2.585 178.867 176.300 -0.030 0.000 1.134 31 R CA 1.826 57.902 56.100 -0.041 0.000 0.952 31 R CB -0.373 29.892 30.300 -0.057 0.000 0.850 31 R HN 0.358 nan 8.270 nan 0.000 0.433 32 M N 0.062 119.609 119.600 -0.088 0.000 2.086 32 M HA -0.178 4.305 4.480 0.005 0.000 0.261 32 M C 1.472 177.798 176.300 0.044 0.000 1.067 32 M CA 1.835 57.137 55.300 0.005 0.000 1.116 32 M CB -0.074 32.399 32.600 -0.212 0.000 1.348 32 M HN 0.011 nan 8.290 nan 0.000 0.407 33 F N 0.639 120.631 119.950 0.071 0.000 2.216 33 F HA -0.142 4.388 4.527 0.004 0.000 0.300 33 F C 2.054 177.874 175.800 0.032 0.000 1.085 33 F CA 1.162 59.194 58.000 0.052 0.000 1.326 33 F CB -0.975 38.024 39.000 -0.001 0.000 1.027 33 F HN 0.173 nan 8.300 nan 0.000 0.497 34 L N -1.558 119.766 121.223 0.169 0.000 2.162 34 L HA -0.086 4.257 4.340 0.005 0.000 0.205 34 L C 2.293 179.124 176.870 -0.064 0.000 1.086 34 L CA 0.843 55.717 54.840 0.057 0.000 0.778 34 L CB -0.617 41.459 42.059 0.029 0.000 0.928 34 L HN -0.022 nan 8.230 nan 0.000 0.446 35 S N -0.584 115.007 115.700 -0.181 0.000 2.414 35 S HA 0.054 4.527 4.470 0.005 0.000 0.227 35 S C 0.320 174.473 174.600 -0.745 0.000 1.022 35 S CA 0.758 58.626 58.200 -0.554 0.000 0.958 35 S CB 0.055 62.721 63.200 -0.891 0.000 0.797 35 S HN 0.186 nan 8.310 nan 0.000 0.493 36 F N 0.883 120.888 119.950 0.091 0.000 2.622 36 F HA 0.394 4.923 4.527 0.003 0.000 0.338 36 F C -2.343 173.539 175.800 0.136 0.000 1.334 36 F CA -2.493 55.567 58.000 0.100 0.000 1.179 36 F CB 1.080 40.136 39.000 0.092 0.000 1.471 36 F HN -0.048 nan 8.300 nan 0.000 0.576 37 P HA -0.152 nan 4.420 nan 0.000 0.221 37 P C 1.802 179.217 177.300 0.193 0.000 1.145 37 P CA 1.513 64.721 63.100 0.181 0.000 0.795 37 P CB -0.173 31.586 31.700 0.099 0.000 0.775 38 T N -3.233 111.440 114.554 0.199 0.000 2.881 38 T HA -0.163 4.190 4.350 0.005 0.000 0.270 38 T C 1.684 176.511 174.700 0.211 0.000 1.068 38 T CA 1.928 64.124 62.100 0.160 0.000 1.131 38 T CB -1.844 67.111 68.868 0.145 0.000 0.871 38 T HN 0.255 nan 8.240 nan 0.000 0.479 39 T N -0.501 114.251 114.554 0.329 0.000 3.051 39 T HA 0.072 4.426 4.350 0.005 0.000 0.269 39 T C 1.678 176.704 174.700 0.543 0.000 1.127 39 T CA 0.664 63.043 62.100 0.464 0.000 1.107 39 T CB -0.491 68.638 68.868 0.436 0.000 0.898 39 T HN 0.476 nan 8.240 nan 0.000 0.517 40 K N 1.285 121.896 120.400 0.352 0.000 2.432 40 K HA 0.019 4.342 4.320 0.005 0.000 0.196 40 K C 2.494 179.148 176.600 0.090 0.000 1.038 40 K CA 1.183 57.579 56.287 0.182 0.000 0.986 40 K CB -0.251 32.255 32.500 0.009 0.000 0.782 40 K HN 0.642 nan 8.250 nan 0.000 0.485 41 T N -1.631 112.918 114.554 -0.008 0.000 2.946 41 T HA -0.177 4.176 4.350 0.005 0.000 0.271 41 T C 1.362 175.864 174.700 -0.331 0.000 1.104 41 T CA 1.031 63.012 62.100 -0.199 0.000 1.114 41 T CB -0.293 68.380 68.868 -0.325 0.000 0.867 41 T HN 0.170 nan 8.240 nan 0.000 0.513 42 Y N -0.112 120.191 120.300 0.005 0.000 2.482 42 Y HA 0.430 4.983 4.550 0.004 0.000 0.270 42 Y C 0.475 176.034 175.900 -0.569 0.000 1.152 42 Y CA -1.068 56.879 58.100 -0.255 0.000 1.292 42 Y CB 0.157 38.413 38.460 -0.339 0.000 1.070 42 Y HN 0.242 nan 8.280 nan 0.000 0.528 43 F N 0.733 120.636 119.950 -0.078 0.000 2.739 43 F HA 0.352 4.882 4.527 0.005 0.000 0.345 43 F C -1.757 173.935 175.800 -0.180 0.000 1.373 43 F CA -2.319 55.471 58.000 -0.349 0.000 1.160 43 F CB 0.514 39.056 39.000 -0.762 0.000 1.137 43 F HN -0.103 nan 8.300 nan 0.000 0.524 44 P HA -0.175 nan 4.420 nan 0.000 0.221 44 P C 1.165 178.573 177.300 0.180 0.000 1.150 44 P CA 1.514 64.680 63.100 0.111 0.000 0.800 44 P CB -0.130 31.618 31.700 0.081 0.000 0.787 45 H N -2.640 116.510 119.070 0.132 0.000 2.543 45 H HA 0.219 4.778 4.556 0.005 0.000 0.269 45 H C -0.133 175.391 175.328 0.327 0.000 1.005 45 H CA -0.476 55.684 56.048 0.187 0.000 1.146 45 H CB -0.926 28.942 29.762 0.176 0.000 1.353 45 H HN 0.032 nan 8.280 nan 0.000 0.595 46 F N 1.585 121.361 119.950 -0.291 0.000 2.523 46 F HA 0.262 4.793 4.527 0.006 0.000 0.329 46 F C 0.134 175.846 175.800 -0.146 0.000 1.061 46 F CA -1.720 56.128 58.000 -0.253 0.000 0.967 46 F CB 1.658 40.497 39.000 -0.269 0.000 1.218 46 F HN -0.015 nan 8.300 nan 0.000 0.480 47 D N 2.248 122.656 120.400 0.013 0.000 2.313 47 D HA 0.225 4.868 4.640 0.005 0.000 0.239 47 D C -0.113 176.181 176.300 -0.009 0.000 1.142 47 D CA 0.117 54.108 54.000 -0.015 0.000 0.847 47 D CB 0.511 41.284 40.800 -0.045 0.000 1.082 47 D HN 0.477 nan 8.370 nan 0.000 0.480 48 L N 2.870 124.068 121.223 -0.042 0.000 2.791 48 L HA 0.162 4.505 4.340 0.005 0.000 0.239 48 L C 0.264 177.125 176.870 -0.015 0.000 1.203 48 L CA -0.262 54.517 54.840 -0.102 0.000 1.002 48 L CB -0.283 41.607 42.059 -0.283 0.000 1.295 48 L HN 0.316 nan 8.230 nan 0.000 0.504 49 S N -2.172 113.536 115.700 0.015 0.000 2.562 49 S HA 0.180 4.653 4.470 0.005 0.000 0.275 49 S C -0.127 174.523 174.600 0.084 0.000 1.281 49 S CA -0.678 57.555 58.200 0.055 0.000 1.045 49 S CB 0.995 64.220 63.200 0.043 0.000 0.962 49 S HN 0.333 nan 8.310 nan 0.000 0.503 50 H N 1.278 120.367 119.070 0.032 0.000 3.195 50 H HA 0.297 4.856 4.556 0.005 0.000 0.302 50 H C 1.524 176.870 175.328 0.029 0.000 0.950 50 H CA 1.881 57.952 56.048 0.038 0.000 1.398 50 H CB -0.488 29.289 29.762 0.026 0.000 1.377 50 H HN 1.106 nan 8.280 nan 0.000 0.572 51 G N 2.905 111.445 108.800 -0.433 0.000 2.234 51 G HA2 -0.335 3.628 3.960 0.005 0.000 0.235 51 G HA3 -0.335 3.628 3.960 0.005 0.000 0.235 51 G C 0.496 175.325 174.900 -0.118 0.000 0.997 51 G CA 0.395 45.312 45.100 -0.306 0.000 0.623 51 G HN 1.243 nan 8.290 nan 0.000 0.514 52 S N 0.849 116.510 115.700 -0.065 0.000 2.558 52 S HA 0.530 5.003 4.470 0.005 0.000 0.293 52 S C 1.852 176.421 174.600 -0.052 0.000 1.292 52 S CA 0.713 58.886 58.200 -0.046 0.000 1.063 52 S CB 1.459 64.639 63.200 -0.034 0.000 0.831 52 S HN 1.867 nan 8.310 nan 0.000 0.499 53 A N 3.308 126.090 122.820 -0.063 0.000 1.940 53 A HA -0.157 4.166 4.320 0.005 0.000 0.219 53 A C 2.327 179.861 177.584 -0.082 0.000 1.176 53 A CA 1.898 53.898 52.037 -0.061 0.000 0.631 53 A CB -1.055 17.909 19.000 -0.060 0.000 0.814 53 A HN 0.965 nan 8.150 nan 0.000 0.446 54 Q N -0.713 118.985 119.800 -0.170 0.000 2.084 54 Q HA -0.118 4.225 4.340 0.005 0.000 0.202 54 Q C 2.090 178.030 176.000 -0.100 0.000 0.978 54 Q CA 1.800 57.393 55.803 -0.349 0.000 0.844 54 Q CB -0.195 28.077 28.738 -0.776 0.000 0.898 54 Q HN 0.498 nan 8.270 nan 0.000 0.426 55 V N 0.721 120.668 119.914 0.055 0.000 2.358 55 V HA -0.246 3.877 4.120 0.005 0.000 0.246 55 V C 1.969 178.161 176.094 0.164 0.000 1.047 55 V CA 1.740 64.183 62.300 0.238 0.000 1.035 55 V CB -0.380 31.570 31.823 0.211 0.000 0.658 55 V HN 0.287 nan 8.190 nan 0.000 0.452 56 K N 0.391 120.833 120.400 0.069 0.000 2.063 56 K HA -0.123 4.201 4.320 0.005 0.000 0.208 56 K C 2.252 178.893 176.600 0.069 0.000 1.048 56 K CA 1.581 57.896 56.287 0.046 0.000 0.928 56 K CB -0.666 31.836 32.500 0.004 0.000 0.713 56 K HN 0.549 nan 8.250 nan 0.000 0.442 57 G N 0.143 108.987 108.800 0.074 0.000 2.402 57 G HA2 -0.289 3.675 3.960 0.005 0.000 0.216 57 G HA3 -0.289 3.675 3.960 0.005 0.000 0.216 57 G C 1.326 176.332 174.900 0.178 0.000 1.162 57 G CA 1.059 46.217 45.100 0.095 0.000 0.777 57 G HN 0.315 nan 8.290 nan 0.000 0.539 58 H N 0.916 120.088 119.070 0.169 0.000 2.357 58 H HA 0.019 4.577 4.556 0.005 0.000 0.301 58 H C 2.703 178.142 175.328 0.184 0.000 1.082 58 H CA 1.728 57.933 56.048 0.261 0.000 1.342 58 H CB -0.671 29.378 29.762 0.479 0.000 1.389 58 H HN 0.218 nan 8.280 nan 0.000 0.511 59 G N 1.167 110.002 108.800 0.058 0.000 2.513 59 G HA2 -0.364 3.599 3.960 0.005 0.000 0.219 59 G HA3 -0.364 3.599 3.960 0.005 0.000 0.219 59 G C 1.793 176.694 174.900 0.002 0.000 1.160 59 G CA 1.130 46.228 45.100 -0.003 0.000 0.767 59 G HN 0.402 nan 8.290 nan 0.000 0.571 60 K N 1.015 121.434 120.400 0.032 0.000 2.097 60 K HA -0.030 4.293 4.320 0.005 0.000 0.205 60 K C 2.366 178.993 176.600 0.045 0.000 1.050 60 K CA 1.434 57.747 56.287 0.043 0.000 0.938 60 K CB -0.382 32.145 32.500 0.044 0.000 0.718 60 K HN 0.288 nan 8.250 nan 0.000 0.442 61 K N 0.377 120.798 120.400 0.034 0.000 2.026 61 K HA -0.074 4.249 4.320 0.005 0.000 0.208 61 K C 2.127 178.734 176.600 0.012 0.000 1.048 61 K CA 1.325 57.640 56.287 0.046 0.000 0.929 61 K CB -0.045 32.518 32.500 0.105 0.000 0.713 61 K HN -0.057 nan 8.250 nan 0.000 0.439 62 V N 1.114 120.975 119.914 -0.089 0.000 2.343 62 V HA -0.273 3.850 4.120 0.005 0.000 0.247 62 V C 2.270 178.389 176.094 0.042 0.000 1.051 62 V CA 2.106 64.371 62.300 -0.058 0.000 1.036 62 V CB -0.585 31.150 31.823 -0.147 0.000 0.654 62 V HN 0.386 nan 8.190 nan 0.000 0.451 63 A N -0.171 122.703 122.820 0.091 0.000 1.872 63 A HA -0.195 4.128 4.320 0.005 0.000 0.214 63 A C 1.983 179.698 177.584 0.219 0.000 1.187 63 A CA 1.716 53.890 52.037 0.228 0.000 0.614 63 A CB -0.603 18.532 19.000 0.224 0.000 0.826 63 A HN 0.524 nan 8.150 nan 0.000 0.442 64 D N 0.532 121.016 120.400 0.140 0.000 2.133 64 D HA -0.130 4.513 4.640 0.005 0.000 0.195 64 D C 2.173 178.525 176.300 0.087 0.000 0.997 64 D CA 1.646 55.719 54.000 0.121 0.000 0.840 64 D CB -0.552 40.303 40.800 0.091 0.000 0.947 64 D HN 0.428 nan 8.370 nan 0.000 0.452 65 A N 0.494 123.352 122.820 0.064 0.000 1.940 65 A HA -0.162 4.161 4.320 0.005 0.000 0.219 65 A C 2.088 179.669 177.584 -0.004 0.000 1.176 65 A CA 1.018 53.077 52.037 0.037 0.000 0.631 65 A CB -0.470 18.554 19.000 0.040 0.000 0.814 65 A HN 0.147 nan 8.150 nan 0.000 0.446 66 L N -0.499 120.700 121.223 -0.040 0.000 2.095 66 L HA -0.043 4.301 4.340 0.005 0.000 0.204 66 L C 2.644 179.293 176.870 -0.368 0.000 1.080 66 L CA 2.293 57.021 54.840 -0.187 0.000 0.759 66 L CB -1.612 40.288 42.059 -0.264 0.000 0.914 66 L HN 0.390 nan 8.230 nan 0.000 0.439 67 T N -0.301 114.113 114.554 -0.232 0.000 2.635 67 T HA -0.258 4.095 4.350 0.005 0.000 0.267 67 T C 1.734 176.418 174.700 -0.028 0.000 1.040 67 T CA 1.877 63.925 62.100 -0.087 0.000 1.156 67 T CB -0.362 68.674 68.868 0.279 0.000 0.863 67 T HN 0.274 nan 8.240 nan 0.000 0.430 68 N N 1.209 119.936 118.700 0.045 0.000 2.137 68 N HA -0.105 4.639 4.740 0.005 0.000 0.190 68 N C 1.824 177.430 175.510 0.161 0.000 1.017 68 N CA 1.519 54.644 53.050 0.125 0.000 0.859 68 N CB -0.417 38.129 38.487 0.098 0.000 1.002 68 N HN 0.415 nan 8.380 nan 0.000 0.428 69 A N -0.469 122.396 122.820 0.075 0.000 1.968 69 A HA -0.008 4.315 4.320 0.005 0.000 0.217 69 A C 2.374 180.050 177.584 0.153 0.000 1.169 69 A CA 1.205 53.325 52.037 0.139 0.000 0.638 69 A CB -0.627 18.446 19.000 0.122 0.000 0.812 69 A HN 0.174 nan 8.150 nan 0.000 0.446 70 V N -0.047 119.850 119.914 -0.028 0.000 2.295 70 V HA -0.244 3.879 4.120 0.005 0.000 0.246 70 V C 3.053 179.074 176.094 -0.122 0.000 1.049 70 V CA 1.881 64.043 62.300 -0.230 0.000 1.024 70 V CB -1.200 30.353 31.823 -0.449 0.000 0.648 70 V HN 0.591 nan 8.190 nan 0.000 0.447 71 A N -1.282 121.481 122.820 -0.095 0.000 2.024 71 A HA -0.215 4.108 4.320 0.005 0.000 0.220 71 A C 1.686 179.039 177.584 -0.386 0.000 1.164 71 A CA 1.567 53.486 52.037 -0.196 0.000 0.643 71 A CB -0.535 18.366 19.000 -0.165 0.000 0.806 71 A HN 0.726 nan 8.150 nan 0.000 0.451 72 H N -1.273 117.798 119.070 0.002 0.000 2.481 72 H HA 0.209 4.768 4.556 0.005 0.000 0.273 72 H C 1.335 176.679 175.328 0.027 0.000 1.145 72 H CA 0.355 56.410 56.048 0.012 0.000 0.964 72 H CB 0.323 30.092 29.762 0.011 0.000 1.722 72 H HN 0.264 nan 8.280 nan 0.000 0.573 73 V N 0.373 120.325 119.914 0.064 0.000 2.720 73 V HA -0.175 3.948 4.120 0.005 0.000 0.256 73 V C 1.250 177.392 176.094 0.080 0.000 1.082 73 V CA 1.887 64.245 62.300 0.098 0.000 1.101 73 V CB 0.123 31.969 31.823 0.039 0.000 0.693 73 V HN 0.312 nan 8.190 nan 0.000 0.479 74 D N -0.491 119.943 120.400 0.055 0.000 2.348 74 D HA 0.055 4.698 4.640 0.005 0.000 0.211 74 D C 0.690 177.024 176.300 0.057 0.000 0.998 74 D CA 0.778 54.804 54.000 0.045 0.000 0.873 74 D CB 0.290 41.105 40.800 0.025 0.000 0.925 74 D HN 0.548 nan 8.370 nan 0.000 0.524 75 D N -0.408 120.046 120.400 0.091 0.000 2.895 75 D HA 0.180 4.823 4.640 0.005 0.000 0.350 75 D C 1.468 177.810 176.300 0.070 0.000 1.389 75 D CA -0.087 53.964 54.000 0.086 0.000 0.812 75 D CB 0.120 41.002 40.800 0.136 0.000 1.164 75 D HN -0.121 nan 8.370 nan 0.000 0.455 76 M N 0.061 119.694 119.600 0.055 0.000 2.065 76 M HA -0.048 4.435 4.480 0.005 0.000 0.259 76 M C -0.763 175.527 176.300 -0.017 0.000 1.069 76 M CA 1.815 57.130 55.300 0.025 0.000 1.110 76 M CB -1.077 31.527 32.600 0.008 0.000 1.328 76 M HN 0.049 nan 8.290 nan 0.000 0.405 77 P HA -0.131 nan 4.420 nan 0.000 0.217 77 P C 0.333 177.615 177.300 -0.031 0.000 1.148 77 P CA 1.421 64.501 63.100 -0.034 0.000 0.828 77 P CB -0.235 31.449 31.700 -0.028 0.000 0.783 78 N N -0.580 118.104 118.700 -0.027 0.000 2.173 78 N HA -0.031 4.712 4.740 0.005 0.000 0.184 78 N C 1.813 177.278 175.510 -0.075 0.000 1.025 78 N CA 1.111 54.138 53.050 -0.038 0.000 0.852 78 N CB -1.153 37.319 38.487 -0.025 0.000 0.998 78 N HN -0.025 nan 8.380 nan 0.000 0.427 79 A N 0.975 123.729 122.820 -0.110 0.000 1.917 79 A HA -0.093 4.230 4.320 0.005 0.000 0.219 79 A C 1.680 179.198 177.584 -0.109 0.000 1.182 79 A CA 1.265 53.182 52.037 -0.199 0.000 0.633 79 A CB -0.765 18.119 19.000 -0.192 0.000 0.819 79 A HN 0.271 nan 8.150 nan 0.000 0.448 80 L N -0.362 120.823 121.223 -0.062 0.000 2.685 80 L HA 0.096 4.439 4.340 0.005 0.000 0.233 80 L C 2.182 179.039 176.870 -0.022 0.000 1.173 80 L CA 0.406 55.222 54.840 -0.040 0.000 0.961 80 L CB -0.053 41.974 42.059 -0.054 0.000 1.217 80 L HN 0.468 nan 8.230 nan 0.000 0.478 81 S N 1.135 116.820 115.700 -0.025 0.000 2.359 81 S HA -0.239 4.234 4.470 0.005 0.000 0.224 81 S C 2.216 176.826 174.600 0.017 0.000 1.035 81 S CA 1.721 59.917 58.200 -0.008 0.000 1.018 81 S CB 0.123 63.316 63.200 -0.012 0.000 0.876 81 S HN 0.535 nan 8.310 nan 0.000 0.448 82 A N 0.635 123.468 122.820 0.023 0.000 1.978 82 A HA 0.015 4.338 4.320 0.005 0.000 0.220 82 A C 2.085 179.716 177.584 0.079 0.000 1.170 82 A CA 1.422 53.486 52.037 0.044 0.000 0.636 82 A CB -0.619 18.405 19.000 0.040 0.000 0.810 82 A HN 0.527 nan 8.150 nan 0.000 0.448 83 L N 0.262 121.541 121.223 0.092 0.000 2.162 83 L HA -0.048 4.295 4.340 0.005 0.000 0.205 83 L C 2.855 179.871 176.870 0.243 0.000 1.086 83 L CA 2.175 57.129 54.840 0.189 0.000 0.778 83 L CB -0.506 41.635 42.059 0.136 0.000 0.928 83 L HN 0.520 nan 8.230 nan 0.000 0.446 84 S N -1.633 114.121 115.700 0.090 0.000 2.383 84 S HA -0.203 4.270 4.470 0.005 0.000 0.227 84 S C 1.750 176.369 174.600 0.032 0.000 1.026 84 S CA 1.135 59.368 58.200 0.055 0.000 0.981 84 S CB -0.641 62.545 63.200 -0.023 0.000 0.818 84 S HN 0.504 nan 8.310 nan 0.000 0.472 85 D N 1.479 121.884 120.400 0.009 0.000 2.084 85 D HA -0.110 4.533 4.640 0.005 0.000 0.194 85 D C 1.926 178.203 176.300 -0.039 0.000 0.990 85 D CA 1.121 55.101 54.000 -0.035 0.000 0.826 85 D CB -0.376 40.462 40.800 0.065 0.000 0.971 85 D HN 0.276 nan 8.370 nan 0.000 0.453 86 L N -0.077 121.168 121.223 0.037 0.000 2.013 86 L HA -0.194 4.149 4.340 0.005 0.000 0.212 86 L C 1.949 178.763 176.870 -0.095 0.000 1.073 86 L CA 2.033 56.867 54.840 -0.009 0.000 0.753 86 L CB -0.718 41.346 42.059 0.008 0.000 0.890 86 L HN 0.200 nan 8.230 nan 0.000 0.432 87 H N -0.937 118.137 119.070 0.006 0.000 2.363 87 H HA 0.131 4.690 4.556 0.005 0.000 0.301 87 H C 2.164 177.380 175.328 -0.187 0.000 1.074 87 H CA 1.238 57.318 56.048 0.053 0.000 1.354 87 H CB -0.422 29.512 29.762 0.288 0.000 1.397 87 H HN 0.483 nan 8.280 nan 0.000 0.516 88 A N 0.317 123.014 122.820 -0.206 0.000 1.933 88 A HA -0.186 4.137 4.320 0.005 0.000 0.218 88 A C 1.352 178.579 177.584 -0.595 0.000 1.175 88 A CA 1.905 53.519 52.037 -0.704 0.000 0.628 88 A CB -0.188 18.398 19.000 -0.690 0.000 0.814 88 A HN 0.458 nan 8.150 nan 0.000 0.444 89 H N -2.696 116.273 119.070 -0.169 0.000 2.885 89 H HA 0.256 4.815 4.556 0.005 0.000 0.260 89 H C 1.656 176.914 175.328 -0.118 0.000 0.985 89 H CA 1.141 57.111 56.048 -0.129 0.000 1.210 89 H CB 0.477 30.194 29.762 -0.074 0.000 1.466 89 H HN 0.583 nan 8.280 nan 0.000 0.493 90 K N 0.368 120.746 120.400 -0.037 0.000 2.363 90 K HA 0.206 4.529 4.320 0.005 0.000 0.215 90 K C 1.735 178.272 176.600 -0.106 0.000 1.179 90 K CA 0.085 56.337 56.287 -0.059 0.000 0.856 90 K CB 0.303 32.771 32.500 -0.053 0.000 1.371 90 K HN -0.067 nan 8.250 nan 0.000 0.455 91 L N 0.969 122.097 121.223 -0.159 0.000 2.093 91 L HA 0.031 4.374 4.340 0.005 0.000 0.208 91 L C 0.377 177.190 176.870 -0.096 0.000 1.085 91 L CA 0.742 55.484 54.840 -0.163 0.000 0.755 91 L CB -0.379 41.509 42.059 -0.286 0.000 0.904 91 L HN 0.213 nan 8.230 nan 0.000 0.435 92 R N -0.429 119.986 120.500 -0.142 0.000 3.301 92 R HA -0.142 4.201 4.340 0.005 0.000 0.249 92 R C -0.618 175.715 176.300 0.054 0.000 0.964 92 R CA 0.065 56.058 56.100 -0.178 0.000 0.653 92 R CB -2.296 27.920 30.300 -0.140 0.000 1.043 92 R HN 0.062 nan 8.270 nan 0.000 0.454 93 V N 1.127 121.088 119.914 0.078 0.000 2.529 93 V HA -0.045 4.079 4.120 0.005 0.000 0.292 93 V C 1.312 177.561 176.094 0.257 0.000 1.028 93 V CA -0.052 62.131 62.300 -0.194 0.000 1.074 93 V CB 0.851 32.440 31.823 -0.390 0.000 0.958 93 V HN 0.321 nan 8.190 nan 0.000 0.481 94 D N 6.514 127.052 120.400 0.230 0.000 2.525 94 D HA -0.018 4.625 4.640 0.005 0.000 0.235 94 D C -1.548 174.893 176.300 0.236 0.000 1.137 94 D CA -0.933 53.234 54.000 0.277 0.000 0.868 94 D CB 1.629 42.580 40.800 0.253 0.000 1.180 94 D HN 0.294 nan 8.370 nan 0.000 0.465 95 P HA -0.148 nan 4.420 nan 0.000 0.220 95 P C 1.428 178.804 177.300 0.127 0.000 1.144 95 P CA 0.493 63.615 63.100 0.038 0.000 0.800 95 P CB 0.299 31.895 31.700 -0.173 0.000 0.772 96 V N -0.600 119.368 119.914 0.090 0.000 2.490 96 V HA -0.254 3.869 4.120 0.005 0.000 0.250 96 V C 1.707 177.815 176.094 0.024 0.000 1.061 96 V CA 2.012 64.341 62.300 0.049 0.000 1.064 96 V CB -1.415 30.431 31.823 0.039 0.000 0.670 96 V HN 0.203 nan 8.190 nan 0.000 0.461 97 N N -0.298 118.422 118.700 0.033 0.000 2.396 97 N HA -0.049 4.694 4.740 0.005 0.000 0.180 97 N C 1.555 176.944 175.510 -0.201 0.000 1.028 97 N CA 0.877 53.877 53.050 -0.084 0.000 0.893 97 N CB -0.261 38.157 38.487 -0.114 0.000 0.967 97 N HN 0.412 nan 8.380 nan 0.000 0.440 98 F N 1.770 121.655 119.950 -0.107 0.000 2.126 98 F HA -0.177 4.352 4.527 0.004 0.000 0.299 98 F C 2.329 178.060 175.800 -0.114 0.000 1.096 98 F CA 1.100 59.027 58.000 -0.122 0.000 1.255 98 F CB -0.272 38.628 39.000 -0.167 0.000 0.997 98 F HN 0.097 nan 8.300 nan 0.000 0.479 99 K N 0.809 121.232 120.400 0.038 0.000 2.288 99 K HA -0.082 4.241 4.320 0.005 0.000 0.201 99 K C 1.743 178.282 176.600 -0.101 0.000 1.048 99 K CA 1.225 57.499 56.287 -0.021 0.000 0.956 99 K CB -0.466 32.017 32.500 -0.029 0.000 0.746 99 K HN 0.332 nan 8.250 nan 0.000 0.461 100 L N 1.031 122.126 121.223 -0.214 0.000 2.072 100 L HA -0.087 4.256 4.340 0.005 0.000 0.205 100 L C 2.632 179.405 176.870 -0.161 0.000 1.079 100 L CA 0.736 55.334 54.840 -0.403 0.000 0.752 100 L CB -0.526 41.148 42.059 -0.643 0.000 0.906 100 L HN 0.192 nan 8.230 nan 0.000 0.436 101 L N -0.566 120.583 121.223 -0.124 0.000 2.017 101 L HA -0.208 4.135 4.340 0.005 0.000 0.208 101 L C 2.756 179.613 176.870 -0.021 0.000 1.073 101 L CA 1.337 56.128 54.840 -0.082 0.000 0.745 101 L CB -0.123 41.852 42.059 -0.140 0.000 0.894 101 L HN 0.265 nan 8.230 nan 0.000 0.432 102 S N -1.156 114.544 115.700 -0.000 0.000 2.368 102 S HA -0.322 4.151 4.470 0.005 0.000 0.226 102 S C 1.829 176.489 174.600 0.099 0.000 1.044 102 S CA 1.622 59.851 58.200 0.048 0.000 1.062 102 S CB -0.669 62.561 63.200 0.051 0.000 0.931 102 S HN 0.587 nan 8.310 nan 0.000 0.440 103 H N -0.087 118.989 119.070 0.009 0.000 2.321 103 H HA -0.174 4.385 4.556 0.006 0.000 0.295 103 H C 2.082 177.448 175.328 0.064 0.000 1.102 103 H CA 1.943 58.022 56.048 0.051 0.000 1.266 103 H CB -0.283 29.514 29.762 0.057 0.000 1.363 103 H HN 0.439 nan 8.280 nan 0.000 0.492 104 C N 0.683 119.949 119.300 -0.058 0.000 2.446 104 C HA -0.064 4.399 4.460 0.005 0.000 0.279 104 C C 2.839 177.759 174.990 -0.116 0.000 1.366 104 C CA -0.152 58.787 59.018 -0.132 0.000 1.763 104 C CB -0.924 26.802 27.740 -0.023 0.000 1.929 104 C HN 0.496 nan 8.230 nan 0.000 0.509 105 L N 0.177 121.374 121.223 -0.044 0.000 2.017 105 L HA -0.072 4.271 4.340 0.005 0.000 0.208 105 L C 2.384 179.242 176.870 -0.021 0.000 1.073 105 L CA 1.665 56.511 54.840 0.011 0.000 0.745 105 L CB -1.523 40.592 42.059 0.094 0.000 0.894 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 L N -1.143 120.066 121.223 -0.023 0.000 2.017 106 L HA -0.179 4.164 4.340 0.005 0.000 0.208 106 L C 2.528 179.225 176.870 -0.288 0.000 1.073 106 L CA 1.296 56.107 54.840 -0.049 0.000 0.745 106 L CB -0.606 41.489 42.059 0.061 0.000 0.894 106 L HN 0.000 nan 8.230 nan 0.000 0.432 107 V N -1.048 118.671 119.914 -0.324 0.000 2.287 107 V HA -0.345 3.778 4.120 0.005 0.000 0.248 107 V C 2.423 178.319 176.094 -0.330 0.000 1.053 107 V CA 2.281 64.362 62.300 -0.365 0.000 1.027 107 V CB -1.020 30.578 31.823 -0.375 0.000 0.646 107 V HN 0.518 nan 8.190 nan 0.000 0.447 108 T N 0.357 114.763 114.554 -0.247 0.000 2.746 108 T HA -0.134 4.219 4.350 0.005 0.000 0.267 108 T C 1.864 176.401 174.700 -0.273 0.000 1.039 108 T CA 1.266 63.241 62.100 -0.208 0.000 1.142 108 T CB -0.304 68.462 68.868 -0.169 0.000 0.866 108 T HN 0.139 nan 8.240 nan 0.000 0.444 109 L N 1.206 122.260 121.223 -0.281 0.000 2.083 109 L HA 0.063 4.406 4.340 0.005 0.000 0.209 109 L C 2.799 179.402 176.870 -0.444 0.000 1.083 109 L CA 1.373 56.049 54.840 -0.273 0.000 0.752 109 L CB -1.628 40.396 42.059 -0.058 0.000 0.899 109 L HN 0.253 nan 8.230 nan 0.000 0.433 110 A N -0.638 121.688 122.820 -0.824 0.000 1.898 110 A HA -0.083 4.241 4.320 0.005 0.000 0.216 110 A C 2.453 179.739 177.584 -0.496 0.000 1.181 110 A CA 1.538 52.927 52.037 -1.080 0.000 0.620 110 A CB -0.717 17.490 19.000 -1.321 0.000 0.819 110 A HN 0.363 nan 8.150 nan 0.000 0.442 111 A N -1.796 120.776 122.820 -0.413 0.000 2.070 111 A HA -0.139 4.184 4.320 0.005 0.000 0.220 111 A C 1.901 179.181 177.584 -0.506 0.000 1.159 111 A CA 1.483 53.280 52.037 -0.401 0.000 0.656 111 A CB -0.636 18.122 19.000 -0.404 0.000 0.800 111 A HN 0.691 nan 8.150 nan 0.000 0.453 112 H N -1.900 116.977 119.070 -0.322 0.000 2.750 112 H HA 0.321 4.880 4.556 0.005 0.000 0.263 112 H C -0.105 175.150 175.328 -0.121 0.000 0.964 112 H CA 0.137 56.029 56.048 -0.261 0.000 1.205 112 H CB 0.472 29.932 29.762 -0.503 0.000 1.454 112 H HN 0.263 nan 8.280 nan 0.000 0.503 113 L N 3.477 124.687 121.223 -0.021 0.000 2.709 113 L HA 0.186 4.529 4.340 0.005 0.000 0.236 113 L C -1.622 175.282 176.870 0.057 0.000 1.266 113 L CA -1.298 53.574 54.840 0.053 0.000 0.987 113 L CB 1.262 43.386 42.059 0.107 0.000 1.306 113 L HN -0.039 nan 8.230 nan 0.000 0.467 114 P HA -0.182 nan 4.420 nan 0.000 0.215 114 P C 1.435 178.778 177.300 0.071 0.000 1.153 114 P CA 1.290 64.411 63.100 0.034 0.000 0.853 114 P CB 0.517 32.219 31.700 0.003 0.000 0.788 115 A N 1.067 123.925 122.820 0.062 0.000 1.897 115 A HA -0.144 4.180 4.320 0.005 0.000 0.215 115 A C 2.048 179.678 177.584 0.077 0.000 1.181 115 A CA 1.565 53.638 52.037 0.060 0.000 0.620 115 A CB -0.806 18.221 19.000 0.045 0.000 0.821 115 A HN 0.266 nan 8.150 nan 0.000 0.443 116 E N -1.344 118.917 120.200 0.102 0.000 2.452 116 E HA 0.033 4.386 4.350 0.005 0.000 0.197 116 E C 0.248 176.932 176.600 0.141 0.000 1.022 116 E CA -0.215 56.247 56.400 0.104 0.000 0.890 116 E CB -0.486 29.267 29.700 0.088 0.000 0.918 116 E HN 0.457 nan 8.360 nan 0.000 0.496 117 F N 3.493 123.460 119.950 0.028 0.000 2.668 117 F HA 0.137 4.667 4.527 0.004 0.000 0.365 117 F C 0.181 176.016 175.800 0.059 0.000 1.165 117 F CA 0.074 58.094 58.000 0.034 0.000 1.344 117 F CB -0.390 38.608 39.000 -0.002 0.000 1.658 117 F HN -0.291 nan 8.300 nan 0.000 0.620 118 T N 3.213 117.722 114.554 -0.075 0.000 2.802 118 T HA 0.051 4.404 4.350 0.005 0.000 0.305 118 T C -1.135 173.449 174.700 -0.193 0.000 1.053 118 T CA -0.899 61.151 62.100 -0.082 0.000 1.058 118 T CB 1.208 70.052 68.868 -0.041 0.000 0.988 118 T HN 0.154 nan 8.240 nan 0.000 0.539 119 P HA -0.102 nan 4.420 nan 0.000 0.216 119 P C 1.173 178.397 177.300 -0.128 0.000 1.153 119 P CA 1.186 64.214 63.100 -0.121 0.000 0.858 119 P CB -0.003 31.651 31.700 -0.076 0.000 0.789 120 A N -0.949 121.817 122.820 -0.090 0.000 1.930 120 A HA -0.108 4.215 4.320 0.005 0.000 0.217 120 A C 2.332 179.876 177.584 -0.067 0.000 1.175 120 A CA 1.501 53.498 52.037 -0.066 0.000 0.627 120 A CB -1.533 17.442 19.000 -0.042 0.000 0.815 120 A HN 0.054 nan 8.150 nan 0.000 0.443 121 V N -0.763 119.092 119.914 -0.098 0.000 2.488 121 V HA -0.223 3.900 4.120 0.005 0.000 0.246 121 V C 2.325 178.350 176.094 -0.116 0.000 1.046 121 V CA 2.027 64.278 62.300 -0.082 0.000 1.053 121 V CB -0.921 30.860 31.823 -0.069 0.000 0.679 121 V HN 0.864 nan 8.190 nan 0.000 0.458 122 H N 0.470 119.246 119.070 -0.491 0.000 2.290 122 H HA -0.216 4.343 4.556 0.004 0.000 0.298 122 H C 2.256 177.499 175.328 -0.142 0.000 1.087 122 H CA 1.708 57.415 56.048 -0.568 0.000 1.291 122 H CB 0.052 29.352 29.762 -0.769 0.000 1.369 122 H HN 0.407 nan 8.280 nan 0.000 0.492 123 A N 0.070 122.900 122.820 0.016 0.000 1.908 123 A HA -0.188 4.135 4.320 0.005 0.000 0.218 123 A C 2.594 180.220 177.584 0.069 0.000 1.181 123 A CA 1.865 53.901 52.037 -0.002 0.000 0.627 123 A CB -0.835 18.128 19.000 -0.061 0.000 0.818 123 A HN 0.519 nan 8.150 nan 0.000 0.445 124 S N -0.247 115.488 115.700 0.059 0.000 2.356 124 S HA -0.086 4.387 4.470 0.005 0.000 0.223 124 S C 1.817 176.515 174.600 0.163 0.000 1.032 124 S CA 1.504 59.754 58.200 0.083 0.000 1.005 124 S CB -0.428 62.798 63.200 0.044 0.000 0.867 124 S HN 0.500 nan 8.310 nan 0.000 0.449 125 L N 0.962 122.302 121.223 0.194 0.000 2.141 125 L HA -0.113 4.231 4.340 0.005 0.000 0.209 125 L C 2.306 179.357 176.870 0.303 0.000 1.094 125 L CA 1.219 56.238 54.840 0.298 0.000 0.763 125 L CB -0.477 41.777 42.059 0.325 0.000 0.908 125 L HN 0.267 nan 8.230 nan 0.000 0.437 126 D N 0.247 120.803 120.400 0.260 0.000 2.097 126 D HA -0.196 4.447 4.640 0.005 0.000 0.195 126 D C 2.155 178.541 176.300 0.144 0.000 0.989 126 D CA 1.369 55.501 54.000 0.220 0.000 0.827 126 D CB 0.174 41.120 40.800 0.243 0.000 0.966 126 D HN 0.083 nan 8.370 nan 0.000 0.456 127 K N -0.775 119.703 120.400 0.130 0.000 2.063 127 K HA -0.148 4.175 4.320 0.005 0.000 0.208 127 K C 2.051 178.714 176.600 0.106 0.000 1.048 127 K CA 1.018 57.360 56.287 0.092 0.000 0.928 127 K CB -0.354 32.198 32.500 0.086 0.000 0.713 127 K HN 0.206 nan 8.250 nan 0.000 0.442 128 F N 1.939 121.902 119.950 0.022 0.000 2.075 128 F HA -0.163 4.367 4.527 0.005 0.000 0.297 128 F C 1.732 177.526 175.800 -0.009 0.000 1.113 128 F CA 1.397 59.397 58.000 0.000 0.000 1.218 128 F CB -0.400 38.604 39.000 0.006 0.000 0.984 128 F HN -0.132 nan 8.300 nan 0.000 0.472 129 L N 0.078 121.199 121.223 -0.170 0.000 2.131 129 L HA -0.190 4.154 4.340 0.005 0.000 0.210 129 L C 2.744 179.504 176.870 -0.182 0.000 1.092 129 L CA 1.039 55.733 54.840 -0.243 0.000 0.759 129 L CB -1.292 40.755 42.059 -0.020 0.000 0.903 129 L HN 0.292 nan 8.230 nan 0.000 0.435 130 A N -0.542 122.218 122.820 -0.100 0.000 1.930 130 A HA -0.165 4.158 4.320 0.005 0.000 0.217 130 A C 2.528 180.020 177.584 -0.153 0.000 1.175 130 A CA 1.954 53.933 52.037 -0.097 0.000 0.627 130 A CB -0.500 18.474 19.000 -0.044 0.000 0.815 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 S N -0.429 115.168 115.700 -0.172 0.000 2.368 131 S HA -0.115 4.358 4.470 0.005 0.000 0.224 131 S C 1.887 176.328 174.600 -0.264 0.000 1.029 131 S CA 1.330 59.421 58.200 -0.181 0.000 0.988 131 S CB -0.431 62.695 63.200 -0.124 0.000 0.838 131 S HN 0.333 nan 8.310 nan 0.000 0.462 132 V N 1.702 121.371 119.914 -0.408 0.000 2.295 132 V HA -0.171 3.952 4.120 0.005 0.000 0.246 132 V C 2.448 178.359 176.094 -0.305 0.000 1.049 132 V CA 1.952 64.011 62.300 -0.403 0.000 1.024 132 V CB -0.869 30.628 31.823 -0.544 0.000 0.648 132 V HN 0.432 nan 8.190 nan 0.000 0.447 133 S N -0.537 114.997 115.700 -0.277 0.000 2.368 133 S HA -0.201 4.272 4.470 0.005 0.000 0.225 133 S C 2.063 176.372 174.600 -0.486 0.000 1.030 133 S CA 1.920 59.920 58.200 -0.333 0.000 0.999 133 S CB -0.417 62.685 63.200 -0.164 0.000 0.844 133 S HN 0.681 nan 8.310 nan 0.000 0.459 134 T N 2.107 116.461 114.554 -0.334 0.000 2.788 134 T HA -0.053 4.300 4.350 0.005 0.000 0.268 134 T C 1.934 176.461 174.700 -0.288 0.000 1.044 134 T CA 1.131 63.053 62.100 -0.296 0.000 1.139 134 T CB -0.381 68.370 68.868 -0.195 0.000 0.867 134 T HN 0.187 nan 8.240 nan 0.000 0.454 135 V N 1.603 121.364 119.914 -0.255 0.000 2.295 135 V HA -0.097 4.026 4.120 0.005 0.000 0.246 135 V C 2.392 178.334 176.094 -0.253 0.000 1.049 135 V CA 1.472 63.647 62.300 -0.210 0.000 1.024 135 V CB -0.630 31.095 31.823 -0.164 0.000 0.648 135 V HN 0.462 nan 8.190 nan 0.000 0.447 136 L N -0.585 120.421 121.223 -0.362 0.000 2.465 136 L HA -0.074 4.269 4.340 0.005 0.000 0.224 136 L C 2.068 178.687 176.870 -0.419 0.000 1.145 136 L CA 1.226 55.842 54.840 -0.374 0.000 0.834 136 L CB -0.428 41.350 42.059 -0.469 0.000 0.944 136 L HN 0.327 nan 8.230 nan 0.000 0.451 137 T N -2.320 111.878 114.554 -0.593 0.000 3.044 137 T HA 0.054 4.407 4.350 0.005 0.000 0.260 137 T C 1.852 176.325 174.700 -0.378 0.000 1.019 137 T CA 0.120 61.732 62.100 -0.813 0.000 0.921 137 T CB 0.388 68.623 68.868 -1.056 0.000 1.053 137 T HN 0.084 nan 8.240 nan 0.000 0.533 138 S N 1.660 117.229 115.700 -0.217 0.000 2.374 138 S HA -0.079 4.394 4.470 0.005 0.000 0.227 138 S C 1.404 175.990 174.600 -0.024 0.000 1.037 138 S CA 1.432 59.565 58.200 -0.111 0.000 1.024 138 S CB -0.007 63.140 63.200 -0.090 0.000 0.861 138 S HN 0.450 nan 8.310 nan 0.000 0.456 139 K N -0.527 119.894 120.400 0.035 0.000 2.593 139 K HA 0.238 4.561 4.320 0.005 0.000 0.208 139 K C 0.251 176.900 176.600 0.080 0.000 1.051 139 K CA -0.178 56.133 56.287 0.041 0.000 1.111 139 K CB 0.283 32.770 32.500 -0.021 0.000 0.849 139 K HN 0.219 nan 8.250 nan 0.000 0.479 140 Y N 1.771 122.014 120.300 -0.095 0.000 2.293 140 Y HA -0.107 4.446 4.550 0.005 0.000 0.291 140 Y C 0.901 176.804 175.900 0.005 0.000 1.137 140 Y CA 0.765 58.827 58.100 -0.062 0.000 1.202 140 Y CB 0.167 38.589 38.460 -0.064 0.000 0.990 140 Y HN 0.141 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.588 120.500 0.147 0.000 2.786 141 R HA 0.000 4.343 4.340 0.005 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535