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 1y5f_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 0.015 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 4.536 125.776 121.223 0.029 0.000 2.418 2 L HA 0.385 4.729 4.340 0.007 0.000 0.274 2 L C 1.067 177.951 176.870 0.022 0.000 1.135 2 L CA 0.406 55.269 54.840 0.040 0.000 0.870 2 L CB 1.293 43.394 42.059 0.071 0.000 1.154 2 L HN 0.888 nan 8.230 nan 0.000 0.462 3 S N 3.648 119.357 115.700 0.015 0.000 2.655 3 S HA 0.355 4.829 4.470 0.007 0.000 0.265 3 S C -1.865 172.737 174.600 0.004 0.000 1.240 3 S CA -1.181 57.023 58.200 0.007 0.000 0.986 3 S CB 1.136 64.337 63.200 0.002 0.000 0.985 3 S HN 0.395 nan 8.310 nan 0.000 0.562 4 P HA 0.079 nan 4.420 nan 0.000 0.219 4 P C 1.480 178.775 177.300 -0.008 0.000 1.150 4 P CA 1.577 64.674 63.100 -0.004 0.000 0.814 4 P CB -0.267 31.430 31.700 -0.004 0.000 0.787 5 A N 0.062 122.878 122.820 -0.007 0.000 1.902 5 A HA -0.217 4.107 4.320 0.007 0.000 0.217 5 A C 2.030 179.607 177.584 -0.012 0.000 1.181 5 A CA 1.974 54.006 52.037 -0.009 0.000 0.623 5 A CB -1.411 17.584 19.000 -0.009 0.000 0.818 5 A HN 0.076 nan 8.150 nan 0.000 0.443 6 D N -0.026 120.370 120.400 -0.008 0.000 2.084 6 D HA -0.138 4.507 4.640 0.007 0.000 0.194 6 D C 1.945 178.227 176.300 -0.029 0.000 0.990 6 D CA 1.524 55.520 54.000 -0.006 0.000 0.826 6 D CB -0.308 40.501 40.800 0.015 0.000 0.971 6 D HN 0.508 nan 8.370 nan 0.000 0.453 7 K N 0.141 120.526 120.400 -0.026 0.000 2.103 7 K HA -0.092 4.232 4.320 0.007 0.000 0.207 7 K C 2.190 178.752 176.600 -0.063 0.000 1.048 7 K CA 1.241 57.497 56.287 -0.052 0.000 0.930 7 K CB -0.258 32.225 32.500 -0.029 0.000 0.716 7 K HN 0.084 nan 8.250 nan 0.000 0.444 8 T N 1.554 116.085 114.554 -0.037 0.000 2.674 8 T HA -0.115 4.239 4.350 0.007 0.000 0.265 8 T C 1.601 176.284 174.700 -0.028 0.000 1.039 8 T CA 1.494 63.577 62.100 -0.028 0.000 1.150 8 T CB -0.340 68.518 68.868 -0.017 0.000 0.864 8 T HN 0.196 nan 8.240 nan 0.000 0.427 9 N N 0.977 119.661 118.700 -0.026 0.000 2.061 9 N HA -0.092 4.652 4.740 0.007 0.000 0.193 9 N C 1.965 177.463 175.510 -0.020 0.000 1.030 9 N CA 0.835 53.875 53.050 -0.017 0.000 0.856 9 N CB -0.978 37.500 38.487 -0.016 0.000 1.023 9 N HN 0.187 nan 8.380 nan 0.000 0.424 10 V N 1.408 121.277 119.914 -0.075 0.000 2.261 10 V HA -0.217 3.908 4.120 0.007 0.000 0.246 10 V C 2.145 178.185 176.094 -0.089 0.000 1.047 10 V CA 1.598 63.803 62.300 -0.159 0.000 1.015 10 V CB -0.386 31.179 31.823 -0.431 0.000 0.642 10 V HN 0.328 nan 8.190 nan 0.000 0.446 11 K N 0.042 120.390 120.400 -0.086 0.000 2.097 11 K HA -0.136 4.188 4.320 0.007 0.000 0.206 11 K C 2.249 178.877 176.600 0.047 0.000 1.049 11 K CA 1.435 57.713 56.287 -0.015 0.000 0.933 11 K CB -0.393 32.087 32.500 -0.032 0.000 0.717 11 K HN 0.498 nan 8.250 nan 0.000 0.442 12 A N 1.586 124.424 122.820 0.030 0.000 1.841 12 A HA -0.096 4.228 4.320 0.007 0.000 0.214 12 A C 2.421 180.044 177.584 0.066 0.000 1.195 12 A CA 1.774 53.834 52.037 0.039 0.000 0.611 12 A CB -0.929 18.085 19.000 0.024 0.000 0.835 12 A HN 0.306 nan 8.150 nan 0.000 0.443 13 A N -1.583 121.291 122.820 0.089 0.000 1.892 13 A HA -0.248 4.077 4.320 0.007 0.000 0.218 13 A C 2.169 179.841 177.584 0.147 0.000 1.188 13 A CA 1.563 53.679 52.037 0.130 0.000 0.631 13 A CB -1.014 18.091 19.000 0.175 0.000 0.822 13 A HN 0.833 nan 8.150 nan 0.000 0.447 14 W N 0.575 121.874 121.300 -0.001 0.000 2.425 14 W HA -0.088 4.578 4.660 0.009 0.000 0.277 14 W C 2.115 178.638 176.519 0.005 0.000 1.231 14 W CA 1.191 58.539 57.345 0.005 0.000 1.248 14 W CB -0.325 29.111 29.460 -0.040 0.000 1.117 14 W HN 0.420 nan 8.180 nan 0.000 0.568 15 G N 0.830 109.681 108.800 0.086 0.000 2.418 15 G HA2 -0.270 3.694 3.960 0.007 0.000 0.217 15 G HA3 -0.270 3.694 3.960 0.007 0.000 0.217 15 G C 1.602 176.473 174.900 -0.048 0.000 1.158 15 G CA 0.700 45.812 45.100 0.020 0.000 0.771 15 G HN 0.048 nan 8.290 nan 0.000 0.545 16 K N 0.346 120.722 120.400 -0.040 0.000 2.155 16 K HA 0.068 4.393 4.320 0.007 0.000 0.203 16 K C 2.608 179.154 176.600 -0.090 0.000 1.052 16 K CA 0.394 56.660 56.287 -0.035 0.000 0.948 16 K CB -0.544 31.963 32.500 0.012 0.000 0.728 16 K HN 0.279 nan 8.250 nan 0.000 0.448 17 V N 0.920 120.693 119.914 -0.236 0.000 2.282 17 V HA -0.245 3.879 4.120 0.007 0.000 0.249 17 V C 1.885 177.761 176.094 -0.362 0.000 1.057 17 V CA 1.935 63.990 62.300 -0.408 0.000 1.032 17 V CB -1.298 29.954 31.823 -0.951 0.000 0.645 17 V HN 0.590 nan 8.190 nan 0.000 0.447 18 G N 0.160 108.755 108.800 -0.342 0.000 2.672 18 G HA2 -0.369 3.596 3.960 0.007 0.000 0.324 18 G HA3 -0.369 3.596 3.960 0.007 0.000 0.324 18 G C 1.081 175.791 174.900 -0.317 0.000 1.286 18 G CA 0.850 45.800 45.100 -0.251 0.000 1.004 18 G HN 1.304 nan 8.290 nan 0.000 0.548 19 A N -0.601 121.999 122.820 -0.367 0.000 2.248 19 A HA 0.153 4.477 4.320 0.007 0.000 0.210 19 A C 1.638 178.868 177.584 -0.591 0.000 1.174 19 A CA 1.930 53.709 52.037 -0.431 0.000 0.750 19 A CB -0.532 18.225 19.000 -0.405 0.000 0.780 19 A HN 0.710 nan 8.150 nan 0.000 0.478 20 H N -1.442 117.355 119.070 -0.455 0.000 2.551 20 H HA 0.293 4.854 4.556 0.008 0.000 0.271 20 H C 2.250 177.048 175.328 -0.884 0.000 0.984 20 H CA 0.600 56.218 56.048 -0.715 0.000 1.164 20 H CB -0.078 29.021 29.762 -1.105 0.000 1.437 20 H HN 0.536 nan 8.280 nan 0.000 0.550 21 A N 1.303 123.793 122.820 -0.551 0.000 1.927 21 A HA -0.181 4.144 4.320 0.007 0.000 0.220 21 A C 2.746 180.258 177.584 -0.120 0.000 1.185 21 A CA 1.835 53.658 52.037 -0.358 0.000 0.639 21 A CB -1.186 17.723 19.000 -0.151 0.000 0.820 21 A HN 0.457 nan 8.150 nan 0.000 0.451 22 G N -0.235 108.503 108.800 -0.103 0.000 2.440 22 G HA2 -0.229 3.735 3.960 0.007 0.000 0.218 22 G HA3 -0.229 3.735 3.960 0.007 0.000 0.218 22 G C 1.390 176.288 174.900 -0.002 0.000 1.154 22 G CA 1.066 46.149 45.100 -0.027 0.000 0.767 22 G HN 0.735 nan 8.290 nan 0.000 0.552 23 E N -0.357 119.821 120.200 -0.038 0.000 2.107 23 E HA -0.089 4.265 4.350 0.007 0.000 0.191 23 E C 2.206 178.912 176.600 0.178 0.000 0.982 23 E CA 0.790 57.223 56.400 0.056 0.000 0.809 23 E CB -0.233 29.512 29.700 0.074 0.000 0.756 23 E HN 0.485 nan 8.360 nan 0.000 0.459 24 Y N 1.130 121.367 120.300 -0.105 0.000 2.263 24 Y HA 0.018 4.572 4.550 0.008 0.000 0.292 24 Y C 2.586 178.474 175.900 -0.019 0.000 1.130 24 Y CA 0.788 58.815 58.100 -0.122 0.000 1.179 24 Y CB -1.256 37.095 38.460 -0.182 0.000 0.998 24 Y HN 0.087 nan 8.280 nan 0.000 0.532 25 G N -0.099 108.803 108.800 0.171 0.000 2.433 25 G HA2 -0.200 3.764 3.960 0.007 0.000 0.216 25 G HA3 -0.200 3.764 3.960 0.007 0.000 0.216 25 G C 1.996 176.941 174.900 0.076 0.000 1.186 25 G CA 1.348 46.520 45.100 0.120 0.000 0.779 25 G HN 0.434 nan 8.290 nan 0.000 0.543 26 A N 0.596 123.463 122.820 0.078 0.000 1.940 26 A HA -0.077 4.247 4.320 0.007 0.000 0.219 26 A C 2.173 179.797 177.584 0.067 0.000 1.176 26 A CA 2.120 54.202 52.037 0.076 0.000 0.631 26 A CB -0.476 18.567 19.000 0.072 0.000 0.814 26 A HN 0.511 nan 8.150 nan 0.000 0.446 27 E N -0.260 119.986 120.200 0.076 0.000 2.106 27 E HA -0.077 4.277 4.350 0.007 0.000 0.192 27 E C 2.103 178.711 176.600 0.014 0.000 0.984 27 E CA 0.871 57.308 56.400 0.061 0.000 0.806 27 E CB -0.232 29.505 29.700 0.062 0.000 0.750 27 E HN 0.543 nan 8.360 nan 0.000 0.458 28 A N 0.988 123.811 122.820 0.005 0.000 1.933 28 A HA -0.130 4.195 4.320 0.007 0.000 0.218 28 A C 2.156 179.670 177.584 -0.117 0.000 1.175 28 A CA 0.951 52.970 52.037 -0.030 0.000 0.628 28 A CB -0.528 18.478 19.000 0.011 0.000 0.814 28 A HN 0.286 nan 8.150 nan 0.000 0.444 29 L N -0.952 120.172 121.223 -0.165 0.000 2.027 29 L HA -0.185 4.160 4.340 0.007 0.000 0.206 29 L C 2.687 179.228 176.870 -0.548 0.000 1.074 29 L CA 1.778 56.337 54.840 -0.468 0.000 0.745 29 L CB -0.547 41.333 42.059 -0.299 0.000 0.898 29 L HN 0.557 nan 8.230 nan 0.000 0.433 30 E N 0.554 120.675 120.200 -0.132 0.000 2.085 30 E HA -0.255 4.099 4.350 0.007 0.000 0.194 30 E C 2.325 178.930 176.600 0.008 0.000 0.994 30 E CA 1.334 57.767 56.400 0.054 0.000 0.801 30 E CB 0.107 29.895 29.700 0.147 0.000 0.743 30 E HN 0.412 nan 8.360 nan 0.000 0.453 31 R N -0.132 120.343 120.500 -0.041 0.000 2.092 31 R HA -0.063 4.281 4.340 0.007 0.000 0.231 31 R C 2.516 178.805 176.300 -0.020 0.000 1.119 31 R CA 1.330 57.412 56.100 -0.030 0.000 0.970 31 R CB -0.310 29.970 30.300 -0.034 0.000 0.864 31 R HN 0.315 nan 8.270 nan 0.000 0.440 32 M N 0.259 119.812 119.600 -0.078 0.000 2.132 32 M HA -0.140 4.345 4.480 0.007 0.000 0.263 32 M C 1.314 177.662 176.300 0.080 0.000 1.065 32 M CA 1.743 57.058 55.300 0.025 0.000 1.122 32 M CB 0.007 32.510 32.600 -0.162 0.000 1.365 32 M HN 0.011 nan 8.290 nan 0.000 0.411 33 F N 0.707 120.703 119.950 0.075 0.000 2.134 33 F HA -0.180 4.351 4.527 0.006 0.000 0.299 33 F C 2.123 177.942 175.800 0.031 0.000 1.097 33 F CA 1.256 59.284 58.000 0.047 0.000 1.264 33 F CB -1.124 37.878 39.000 0.004 0.000 1.001 33 F HN 0.154 nan 8.300 nan 0.000 0.479 34 L N -1.323 119.995 121.223 0.159 0.000 2.095 34 L HA -0.118 4.226 4.340 0.007 0.000 0.204 34 L C 2.330 179.160 176.870 -0.067 0.000 1.080 34 L CA 1.104 55.972 54.840 0.046 0.000 0.759 34 L CB -0.631 41.441 42.059 0.022 0.000 0.914 34 L HN 0.018 nan 8.230 nan 0.000 0.439 35 S N -0.696 114.889 115.700 -0.192 0.000 2.425 35 S HA 0.053 4.527 4.470 0.007 0.000 0.225 35 S C 0.381 174.551 174.600 -0.716 0.000 1.024 35 S CA 0.714 58.571 58.200 -0.572 0.000 0.951 35 S CB 0.029 62.652 63.200 -0.962 0.000 0.796 35 S HN 0.210 nan 8.310 nan 0.000 0.498 36 F N 1.512 121.513 119.950 0.086 0.000 2.660 36 F HA 0.368 4.900 4.527 0.008 0.000 0.352 36 F C -2.121 173.758 175.800 0.132 0.000 1.257 36 F CA -2.153 55.902 58.000 0.093 0.000 1.200 36 F CB 1.258 40.307 39.000 0.082 0.000 1.473 36 F HN -0.050 nan 8.300 nan 0.000 0.561 37 P HA -0.155 nan 4.420 nan 0.000 0.228 37 P C 1.520 178.933 177.300 0.190 0.000 1.151 37 P CA 1.375 64.586 63.100 0.186 0.000 0.770 37 P CB -0.177 31.587 31.700 0.107 0.000 0.786 38 T N -3.046 111.630 114.554 0.203 0.000 2.962 38 T HA -0.110 4.244 4.350 0.007 0.000 0.270 38 T C 1.739 176.580 174.700 0.234 0.000 1.088 38 T CA 1.783 63.986 62.100 0.172 0.000 1.127 38 T CB -1.677 67.283 68.868 0.153 0.000 0.883 38 T HN 0.246 nan 8.240 nan 0.000 0.493 39 T N 0.294 115.047 114.554 0.331 0.000 2.962 39 T HA 0.033 4.387 4.350 0.007 0.000 0.270 39 T C 1.788 176.823 174.700 0.558 0.000 1.088 39 T CA 0.596 62.975 62.100 0.466 0.000 1.127 39 T CB -0.463 68.647 68.868 0.404 0.000 0.883 39 T HN 0.461 nan 8.240 nan 0.000 0.493 40 K N 1.413 122.037 120.400 0.373 0.000 2.362 40 K HA -0.065 4.260 4.320 0.007 0.000 0.200 40 K C 2.626 179.315 176.600 0.150 0.000 1.046 40 K CA 1.525 57.929 56.287 0.195 0.000 0.952 40 K CB -0.570 31.940 32.500 0.016 0.000 0.753 40 K HN 0.696 nan 8.250 nan 0.000 0.466 41 T N -1.467 113.124 114.554 0.062 0.000 2.897 41 T HA -0.189 4.165 4.350 0.007 0.000 0.271 41 T C 1.473 176.012 174.700 -0.269 0.000 1.084 41 T CA 1.036 63.043 62.100 -0.154 0.000 1.123 41 T CB -0.344 68.348 68.868 -0.293 0.000 0.865 41 T HN 0.226 nan 8.240 nan 0.000 0.496 42 Y N -0.208 120.124 120.300 0.053 0.000 2.466 42 Y HA 0.439 4.994 4.550 0.008 0.000 0.272 42 Y C 0.468 176.100 175.900 -0.447 0.000 1.169 42 Y CA -0.877 57.101 58.100 -0.203 0.000 1.285 42 Y CB 0.173 38.437 38.460 -0.327 0.000 1.078 42 Y HN 0.244 nan 8.280 nan 0.000 0.523 43 F N -0.058 119.873 119.950 -0.032 0.000 2.749 43 F HA 0.327 4.859 4.527 0.007 0.000 0.380 43 F C -1.674 174.065 175.800 -0.101 0.000 1.365 43 F CA -2.200 55.656 58.000 -0.239 0.000 1.186 43 F CB 0.454 39.103 39.000 -0.585 0.000 1.080 43 F HN -0.125 nan 8.300 nan 0.000 0.513 44 P HA -0.227 nan 4.420 nan 0.000 0.219 44 P C 1.132 178.557 177.300 0.208 0.000 1.146 44 P CA 1.753 64.935 63.100 0.138 0.000 0.808 44 P CB -0.151 31.596 31.700 0.077 0.000 0.779 45 H N -2.681 116.453 119.070 0.107 0.000 2.539 45 H HA 0.245 4.806 4.556 0.007 0.000 0.267 45 H C 0.457 175.988 175.328 0.339 0.000 0.982 45 H CA -0.627 55.526 56.048 0.175 0.000 1.146 45 H CB -1.231 28.631 29.762 0.166 0.000 1.382 45 H HN 0.151 nan 8.280 nan 0.000 0.577 46 F N 1.236 121.041 119.950 -0.242 0.000 2.440 46 F HA 0.211 4.741 4.527 0.006 0.000 0.328 46 F C 0.249 175.973 175.800 -0.128 0.000 1.070 46 F CA -1.409 56.455 58.000 -0.226 0.000 1.011 46 F CB 1.610 40.467 39.000 -0.239 0.000 1.226 46 F HN -0.016 nan 8.300 nan 0.000 0.491 47 D N 2.738 123.140 120.400 0.004 0.000 2.396 47 D HA 0.210 4.854 4.640 0.007 0.000 0.225 47 D C 0.061 176.349 176.300 -0.020 0.000 1.121 47 D CA -0.043 53.943 54.000 -0.022 0.000 0.853 47 D CB 0.631 41.400 40.800 -0.051 0.000 1.043 47 D HN 0.417 nan 8.370 nan 0.000 0.500 48 L N 2.633 123.829 121.223 -0.045 0.000 2.629 48 L HA 0.120 4.465 4.340 0.007 0.000 0.230 48 L C 0.991 177.856 176.870 -0.009 0.000 1.151 48 L CA -0.333 54.446 54.840 -0.102 0.000 0.924 48 L CB -0.612 41.249 42.059 -0.330 0.000 1.137 48 L HN 0.320 nan 8.230 nan 0.000 0.457 49 S N -1.815 113.890 115.700 0.008 0.000 2.585 49 S HA 0.041 4.516 4.470 0.007 0.000 0.273 49 S C 0.043 174.687 174.600 0.072 0.000 1.339 49 S CA -0.543 57.684 58.200 0.045 0.000 1.028 49 S CB 0.619 63.835 63.200 0.027 0.000 0.906 49 S HN 0.326 nan 8.310 nan 0.000 0.528 50 H N 1.021 120.111 119.070 0.033 0.000 3.046 50 H HA 0.384 4.944 4.556 0.008 0.000 0.303 50 H C 1.542 176.888 175.328 0.030 0.000 1.002 50 H CA 1.391 57.463 56.048 0.040 0.000 1.460 50 H CB -0.362 29.419 29.762 0.032 0.000 1.493 50 H HN 1.219 nan 8.280 nan 0.000 0.559 51 G N 3.458 111.878 108.800 -0.632 0.000 2.143 51 G HA2 -0.306 3.658 3.960 0.007 0.000 0.249 51 G HA3 -0.306 3.658 3.960 0.007 0.000 0.249 51 G C 0.314 175.102 174.900 -0.187 0.000 0.981 51 G CA 0.385 45.207 45.100 -0.464 0.000 0.665 51 G HN 1.106 nan 8.290 nan 0.000 0.528 52 S N -0.177 115.452 115.700 -0.117 0.000 2.549 52 S HA 0.615 5.090 4.470 0.007 0.000 0.286 52 S C 1.715 176.265 174.600 -0.083 0.000 1.314 52 S CA 0.593 58.743 58.200 -0.082 0.000 1.062 52 S CB 1.754 64.914 63.200 -0.066 0.000 0.865 52 S HN 1.739 nan 8.310 nan 0.000 0.498 53 A N 2.917 125.682 122.820 -0.092 0.000 2.019 53 A HA -0.099 4.225 4.320 0.007 0.000 0.219 53 A C 2.310 179.821 177.584 -0.121 0.000 1.164 53 A CA 1.416 53.402 52.037 -0.085 0.000 0.644 53 A CB -0.755 18.200 19.000 -0.075 0.000 0.805 53 A HN 0.939 nan 8.150 nan 0.000 0.449 54 Q N -0.686 118.980 119.800 -0.223 0.000 2.079 54 Q HA -0.100 4.245 4.340 0.007 0.000 0.200 54 Q C 2.129 177.959 176.000 -0.283 0.000 0.974 54 Q CA 1.621 57.140 55.803 -0.472 0.000 0.840 54 Q CB -0.209 27.965 28.738 -0.940 0.000 0.898 54 Q HN 0.510 nan 8.270 nan 0.000 0.430 55 V N 1.042 120.913 119.914 -0.071 0.000 2.379 55 V HA -0.241 3.884 4.120 0.007 0.000 0.245 55 V C 2.029 178.217 176.094 0.156 0.000 1.044 55 V CA 1.632 64.047 62.300 0.192 0.000 1.036 55 V CB -0.368 31.582 31.823 0.212 0.000 0.664 55 V HN 0.279 nan 8.190 nan 0.000 0.453 56 K N 0.265 120.698 120.400 0.055 0.000 2.032 56 K HA -0.143 4.181 4.320 0.007 0.000 0.209 56 K C 2.261 178.899 176.600 0.063 0.000 1.048 56 K CA 1.621 57.934 56.287 0.043 0.000 0.927 56 K CB -0.731 31.769 32.500 -0.000 0.000 0.712 56 K HN 0.548 nan 8.250 nan 0.000 0.441 57 G N 0.328 109.160 108.800 0.054 0.000 2.418 57 G HA2 -0.309 3.655 3.960 0.007 0.000 0.217 57 G HA3 -0.309 3.655 3.960 0.007 0.000 0.217 57 G C 1.329 176.322 174.900 0.155 0.000 1.158 57 G CA 1.300 46.445 45.100 0.073 0.000 0.771 57 G HN 0.360 nan 8.290 nan 0.000 0.545 58 H N 0.789 119.951 119.070 0.152 0.000 2.389 58 H HA 0.030 4.590 4.556 0.006 0.000 0.299 58 H C 2.653 178.098 175.328 0.194 0.000 1.081 58 H CA 1.709 57.915 56.048 0.263 0.000 1.345 58 H CB -0.529 29.538 29.762 0.508 0.000 1.393 58 H HN 0.230 nan 8.280 nan 0.000 0.520 59 G N 0.532 109.386 108.800 0.091 0.000 2.422 59 G HA2 -0.278 3.687 3.960 0.007 0.000 0.218 59 G HA3 -0.278 3.687 3.960 0.007 0.000 0.218 59 G C 1.744 176.651 174.900 0.012 0.000 1.146 59 G CA 0.675 45.791 45.100 0.026 0.000 0.769 59 G HN 0.370 nan 8.290 nan 0.000 0.547 60 K N 0.456 120.874 120.400 0.030 0.000 2.002 60 K HA -0.093 4.231 4.320 0.007 0.000 0.209 60 K C 2.560 179.179 176.600 0.031 0.000 1.048 60 K CA 1.455 57.762 56.287 0.033 0.000 0.930 60 K CB -0.203 32.318 32.500 0.035 0.000 0.714 60 K HN 0.148 nan 8.250 nan 0.000 0.438 61 K N 0.195 120.604 120.400 0.016 0.000 2.044 61 K HA -0.157 4.167 4.320 0.007 0.000 0.210 61 K C 2.009 178.603 176.600 -0.010 0.000 1.049 61 K CA 1.704 58.002 56.287 0.018 0.000 0.927 61 K CB -0.188 32.338 32.500 0.044 0.000 0.713 61 K HN -0.021 nan 8.250 nan 0.000 0.443 62 V N 0.756 120.608 119.914 -0.104 0.000 2.307 62 V HA -0.263 3.861 4.120 0.007 0.000 0.245 62 V C 2.232 178.356 176.094 0.049 0.000 1.045 62 V CA 1.987 64.254 62.300 -0.054 0.000 1.024 62 V CB -0.737 31.009 31.823 -0.128 0.000 0.651 62 V HN 0.423 nan 8.190 nan 0.000 0.449 63 A N 0.139 123.018 122.820 0.098 0.000 1.865 63 A HA -0.296 4.028 4.320 0.007 0.000 0.217 63 A C 1.980 179.703 177.584 0.232 0.000 1.191 63 A CA 2.277 54.459 52.037 0.241 0.000 0.623 63 A CB -0.806 18.317 19.000 0.204 0.000 0.826 63 A HN 0.532 nan 8.150 nan 0.000 0.444 64 D N -0.026 120.460 120.400 0.144 0.000 2.133 64 D HA -0.100 4.544 4.640 0.007 0.000 0.195 64 D C 2.193 178.552 176.300 0.099 0.000 0.997 64 D CA 1.701 55.776 54.000 0.126 0.000 0.840 64 D CB -0.457 40.395 40.800 0.086 0.000 0.947 64 D HN 0.446 nan 8.370 nan 0.000 0.452 65 A N 0.299 123.160 122.820 0.067 0.000 1.933 65 A HA -0.111 4.214 4.320 0.007 0.000 0.218 65 A C 2.349 179.934 177.584 0.002 0.000 1.175 65 A CA 0.850 52.909 52.037 0.036 0.000 0.628 65 A CB -0.658 18.362 19.000 0.033 0.000 0.814 65 A HN 0.223 nan 8.150 nan 0.000 0.444 66 L N -0.980 120.226 121.223 -0.028 0.000 2.056 66 L HA -0.148 4.197 4.340 0.007 0.000 0.207 66 L C 2.807 179.527 176.870 -0.250 0.000 1.078 66 L CA 1.707 56.440 54.840 -0.179 0.000 0.749 66 L CB -0.996 40.877 42.059 -0.309 0.000 0.901 66 L HN 0.343 nan 8.230 nan 0.000 0.433 67 T N -0.351 114.154 114.554 -0.082 0.000 2.635 67 T HA -0.253 4.102 4.350 0.007 0.000 0.267 67 T C 1.675 176.409 174.700 0.057 0.000 1.040 67 T CA 2.119 64.252 62.100 0.056 0.000 1.156 67 T CB -0.384 68.652 68.868 0.280 0.000 0.863 67 T HN 0.297 nan 8.240 nan 0.000 0.430 68 N N 1.050 119.807 118.700 0.096 0.000 2.205 68 N HA -0.055 4.690 4.740 0.007 0.000 0.186 68 N C 1.777 177.418 175.510 0.218 0.000 1.015 68 N CA 1.365 54.514 53.050 0.165 0.000 0.862 68 N CB -0.338 38.203 38.487 0.089 0.000 0.986 68 N HN 0.387 nan 8.380 nan 0.000 0.429 69 A N -0.364 122.523 122.820 0.112 0.000 1.897 69 A HA -0.002 4.323 4.320 0.007 0.000 0.215 69 A C 2.348 180.060 177.584 0.214 0.000 1.181 69 A CA 1.272 53.401 52.037 0.152 0.000 0.620 69 A CB -0.684 18.368 19.000 0.086 0.000 0.821 69 A HN 0.166 nan 8.150 nan 0.000 0.443 70 V N 0.016 119.980 119.914 0.084 0.000 2.343 70 V HA -0.235 3.890 4.120 0.007 0.000 0.247 70 V C 3.054 179.123 176.094 -0.041 0.000 1.051 70 V CA 1.869 64.106 62.300 -0.106 0.000 1.036 70 V CB -1.253 30.383 31.823 -0.312 0.000 0.654 70 V HN 0.591 nan 8.190 nan 0.000 0.451 71 A N -0.364 122.454 122.820 -0.003 0.000 1.940 71 A HA -0.217 4.108 4.320 0.007 0.000 0.219 71 A C 1.582 178.993 177.584 -0.290 0.000 1.176 71 A CA 1.941 53.911 52.037 -0.111 0.000 0.631 71 A CB -0.594 18.359 19.000 -0.078 0.000 0.814 71 A HN 0.759 nan 8.150 nan 0.000 0.446 72 H N -1.895 117.187 119.070 0.020 0.000 2.490 72 H HA 0.355 4.918 4.556 0.013 0.000 0.285 72 H C 1.028 176.378 175.328 0.036 0.000 1.127 72 H CA -0.004 56.058 56.048 0.023 0.000 0.993 72 H CB 0.174 29.948 29.762 0.020 0.000 1.653 72 H HN 0.123 nan 8.280 nan 0.000 0.557 73 V N 0.194 120.169 119.914 0.102 0.000 2.546 73 V HA -0.254 3.870 4.120 0.007 0.000 0.254 73 V C 1.354 177.500 176.094 0.087 0.000 1.076 73 V CA 2.118 64.485 62.300 0.112 0.000 1.087 73 V CB 0.026 31.869 31.823 0.034 0.000 0.674 73 V HN 0.572 nan 8.190 nan 0.000 0.470 74 D N -0.752 119.684 120.400 0.061 0.000 2.289 74 D HA -0.012 4.633 4.640 0.007 0.000 0.207 74 D C 0.841 177.174 176.300 0.056 0.000 0.966 74 D CA 0.994 55.022 54.000 0.046 0.000 0.868 74 D CB 0.183 40.999 40.800 0.026 0.000 0.943 74 D HN 0.523 nan 8.370 nan 0.000 0.514 75 D N -0.471 119.980 120.400 0.085 0.000 2.952 75 D HA 0.150 4.795 4.640 0.007 0.000 0.373 75 D C 1.434 177.772 176.300 0.064 0.000 1.360 75 D CA -0.098 53.946 54.000 0.074 0.000 0.788 75 D CB 0.058 40.918 40.800 0.100 0.000 1.192 75 D HN -0.148 nan 8.370 nan 0.000 0.462 76 M N 0.142 119.773 119.600 0.052 0.000 2.080 76 M HA -0.070 4.414 4.480 0.007 0.000 0.260 76 M C -0.760 175.528 176.300 -0.021 0.000 1.068 76 M CA 1.794 57.105 55.300 0.019 0.000 1.109 76 M CB -1.227 31.373 32.600 0.001 0.000 1.342 76 M HN 0.105 nan 8.290 nan 0.000 0.405 77 P HA -0.144 nan 4.420 nan 0.000 0.217 77 P C 0.604 177.886 177.300 -0.029 0.000 1.151 77 P CA 1.580 64.660 63.100 -0.033 0.000 0.849 77 P CB -0.212 31.473 31.700 -0.025 0.000 0.787 78 N N -1.101 117.586 118.700 -0.021 0.000 2.251 78 N HA 0.002 4.746 4.740 0.007 0.000 0.181 78 N C 1.762 177.234 175.510 -0.063 0.000 1.019 78 N CA 1.041 54.075 53.050 -0.027 0.000 0.862 78 N CB -0.718 37.764 38.487 -0.009 0.000 0.992 78 N HN -0.042 nan 8.380 nan 0.000 0.429 79 A N 0.202 122.967 122.820 -0.092 0.000 2.019 79 A HA -0.014 4.311 4.320 0.007 0.000 0.219 79 A C 1.328 178.834 177.584 -0.131 0.000 1.164 79 A CA 1.066 52.979 52.037 -0.207 0.000 0.644 79 A CB -0.394 18.416 19.000 -0.317 0.000 0.805 79 A HN 0.271 nan 8.150 nan 0.000 0.449 80 L N 0.108 121.285 121.223 -0.077 0.000 2.965 80 L HA 0.096 4.441 4.340 0.007 0.000 0.254 80 L C 2.078 178.929 176.870 -0.030 0.000 1.220 80 L CA 0.461 55.270 54.840 -0.052 0.000 1.023 80 L CB 0.006 42.028 42.059 -0.062 0.000 1.355 80 L HN 0.424 nan 8.230 nan 0.000 0.545 81 S N 1.296 116.980 115.700 -0.027 0.000 2.369 81 S HA -0.333 4.141 4.470 0.007 0.000 0.225 81 S C 2.227 176.834 174.600 0.012 0.000 1.043 81 S CA 1.458 59.653 58.200 -0.009 0.000 1.074 81 S CB -0.452 62.744 63.200 -0.006 0.000 0.962 81 S HN 0.416 nan 8.310 nan 0.000 0.433 82 A N 1.612 124.441 122.820 0.016 0.000 1.908 82 A HA 0.019 4.343 4.320 0.007 0.000 0.218 82 A C 2.346 179.966 177.584 0.061 0.000 1.181 82 A CA 1.784 53.842 52.037 0.035 0.000 0.627 82 A CB -0.986 18.031 19.000 0.028 0.000 0.818 82 A HN 0.500 nan 8.150 nan 0.000 0.445 83 L N -0.311 120.953 121.223 0.069 0.000 2.093 83 L HA -0.099 4.246 4.340 0.007 0.000 0.208 83 L C 2.795 179.778 176.870 0.189 0.000 1.085 83 L CA 1.919 56.847 54.840 0.147 0.000 0.755 83 L CB -0.318 41.806 42.059 0.108 0.000 0.904 83 L HN 0.324 nan 8.230 nan 0.000 0.435 84 S N -0.712 115.030 115.700 0.071 0.000 2.368 84 S HA -0.182 4.292 4.470 0.007 0.000 0.225 84 S C 1.540 176.149 174.600 0.014 0.000 1.030 84 S CA 1.260 59.480 58.200 0.033 0.000 0.999 84 S CB -0.314 62.875 63.200 -0.018 0.000 0.844 84 S HN 0.462 nan 8.310 nan 0.000 0.459 85 D N 1.349 121.750 120.400 0.002 0.000 2.077 85 D HA -0.081 4.563 4.640 0.007 0.000 0.193 85 D C 2.007 178.268 176.300 -0.065 0.000 0.989 85 D CA 0.799 54.774 54.000 -0.042 0.000 0.831 85 D CB -0.700 40.140 40.800 0.067 0.000 0.979 85 D HN 0.201 nan 8.370 nan 0.000 0.449 86 L N 0.754 121.992 121.223 0.026 0.000 1.997 86 L HA -0.268 4.076 4.340 0.007 0.000 0.216 86 L C 2.142 178.963 176.870 -0.082 0.000 1.074 86 L CA 2.066 56.900 54.840 -0.011 0.000 0.763 86 L CB -0.805 41.258 42.059 0.005 0.000 0.890 86 L HN 0.121 nan 8.230 nan 0.000 0.434 87 H N -0.687 118.382 119.070 -0.002 0.000 2.357 87 H HA 0.031 4.590 4.556 0.005 0.000 0.301 87 H C 2.158 177.391 175.328 -0.157 0.000 1.082 87 H CA 1.593 57.672 56.048 0.052 0.000 1.342 87 H CB -0.495 29.431 29.762 0.273 0.000 1.389 87 H HN 0.534 nan 8.280 nan 0.000 0.511 88 A N 0.255 122.946 122.820 -0.215 0.000 1.930 88 A HA -0.154 4.171 4.320 0.007 0.000 0.217 88 A C 1.362 178.587 177.584 -0.598 0.000 1.175 88 A CA 1.696 53.312 52.037 -0.701 0.000 0.627 88 A CB -0.155 18.429 19.000 -0.693 0.000 0.815 88 A HN 0.472 nan 8.150 nan 0.000 0.443 89 H N -2.053 116.928 119.070 -0.148 0.000 2.750 89 H HA 0.221 4.778 4.556 0.003 0.000 0.263 89 H C 1.675 176.942 175.328 -0.103 0.000 0.964 89 H CA 1.047 57.024 56.048 -0.118 0.000 1.205 89 H CB 0.345 30.065 29.762 -0.070 0.000 1.454 89 H HN 0.579 nan 8.280 nan 0.000 0.503 90 K N 0.812 121.197 120.400 -0.025 0.000 2.344 90 K HA 0.139 4.464 4.320 0.007 0.000 0.229 90 K C 1.851 178.395 176.600 -0.093 0.000 1.112 90 K CA 0.016 56.272 56.287 -0.053 0.000 0.850 90 K CB 0.226 32.692 32.500 -0.056 0.000 1.311 90 K HN -0.039 nan 8.250 nan 0.000 0.448 91 L N 1.143 122.281 121.223 -0.142 0.000 2.017 91 L HA -0.052 4.293 4.340 0.007 0.000 0.208 91 L C 0.626 177.460 176.870 -0.060 0.000 1.073 91 L CA 1.179 55.929 54.840 -0.150 0.000 0.745 91 L CB -0.478 41.398 42.059 -0.304 0.000 0.894 91 L HN 0.349 nan 8.230 nan 0.000 0.432 92 R N -0.532 119.921 120.500 -0.079 0.000 3.333 92 R HA -0.139 4.205 4.340 0.007 0.000 0.256 92 R C -0.598 175.786 176.300 0.139 0.000 1.010 92 R CA -0.167 55.890 56.100 -0.071 0.000 0.680 92 R CB -2.105 28.145 30.300 -0.083 0.000 1.102 92 R HN 0.113 nan 8.270 nan 0.000 0.440 93 V N 0.967 120.984 119.914 0.173 0.000 2.655 93 V HA -0.021 4.103 4.120 0.007 0.000 0.300 93 V C 1.262 177.523 176.094 0.278 0.000 1.044 93 V CA -0.003 62.265 62.300 -0.053 0.000 1.095 93 V CB 1.059 32.682 31.823 -0.333 0.000 0.952 93 V HN 0.222 nan 8.190 nan 0.000 0.485 94 D N 6.004 126.539 120.400 0.225 0.000 2.424 94 D HA 0.063 4.707 4.640 0.007 0.000 0.244 94 D C -1.575 174.861 176.300 0.226 0.000 1.134 94 D CA -1.288 52.878 54.000 0.277 0.000 0.881 94 D CB 1.917 42.869 40.800 0.254 0.000 1.191 94 D HN 0.265 nan 8.370 nan 0.000 0.445 95 P HA -0.161 nan 4.420 nan 0.000 0.218 95 P C 1.504 178.894 177.300 0.150 0.000 1.146 95 P CA 0.560 63.708 63.100 0.080 0.000 0.820 95 P CB 0.296 31.905 31.700 -0.152 0.000 0.778 96 V N -0.488 119.479 119.914 0.090 0.000 2.490 96 V HA -0.256 3.869 4.120 0.007 0.000 0.250 96 V C 1.721 177.827 176.094 0.021 0.000 1.061 96 V CA 2.048 64.373 62.300 0.042 0.000 1.064 96 V CB -1.496 30.345 31.823 0.030 0.000 0.670 96 V HN 0.183 nan 8.190 nan 0.000 0.461 97 N N -0.178 118.532 118.700 0.016 0.000 2.381 97 N HA -0.085 4.660 4.740 0.007 0.000 0.182 97 N C 1.545 176.944 175.510 -0.184 0.000 1.025 97 N CA 1.051 54.035 53.050 -0.110 0.000 0.888 97 N CB -0.300 38.070 38.487 -0.196 0.000 0.965 97 N HN 0.462 nan 8.380 nan 0.000 0.438 98 F N 1.413 121.294 119.950 -0.115 0.000 2.186 98 F HA -0.057 4.474 4.527 0.006 0.000 0.299 98 F C 1.949 177.684 175.800 -0.108 0.000 1.090 98 F CA 0.915 58.843 58.000 -0.121 0.000 1.307 98 F CB -0.082 38.821 39.000 -0.162 0.000 1.019 98 F HN -0.017 nan 8.300 nan 0.000 0.489 99 K N 0.352 120.780 120.400 0.046 0.000 2.148 99 K HA -0.106 4.218 4.320 0.007 0.000 0.204 99 K C 1.867 178.421 176.600 -0.077 0.000 1.050 99 K CA 1.201 57.478 56.287 -0.016 0.000 0.942 99 K CB -0.379 32.092 32.500 -0.047 0.000 0.724 99 K HN 0.329 nan 8.250 nan 0.000 0.446 100 L N 0.831 121.943 121.223 -0.185 0.000 2.072 100 L HA -0.089 4.256 4.340 0.007 0.000 0.205 100 L C 2.453 179.261 176.870 -0.103 0.000 1.079 100 L CA 0.776 55.409 54.840 -0.345 0.000 0.752 100 L CB -0.471 41.226 42.059 -0.604 0.000 0.906 100 L HN 0.173 nan 8.230 nan 0.000 0.436 101 L N -0.598 120.579 121.223 -0.078 0.000 2.093 101 L HA -0.157 4.187 4.340 0.007 0.000 0.208 101 L C 2.663 179.547 176.870 0.023 0.000 1.085 101 L CA 1.136 55.955 54.840 -0.035 0.000 0.755 101 L CB -0.046 41.964 42.059 -0.081 0.000 0.904 101 L HN 0.268 nan 8.230 nan 0.000 0.435 102 S N -1.015 114.709 115.700 0.040 0.000 2.348 102 S HA -0.285 4.189 4.470 0.007 0.000 0.221 102 S C 1.781 176.453 174.600 0.119 0.000 1.033 102 S CA 1.642 59.888 58.200 0.076 0.000 1.010 102 S CB -0.431 62.811 63.200 0.070 0.000 0.891 102 S HN 0.636 nan 8.310 nan 0.000 0.442 103 H N 0.570 119.665 119.070 0.042 0.000 2.319 103 H HA -0.099 4.461 4.556 0.007 0.000 0.299 103 H C 2.090 177.471 175.328 0.089 0.000 1.092 103 H CA 1.970 58.065 56.048 0.079 0.000 1.302 103 H CB -0.753 29.051 29.762 0.071 0.000 1.373 103 H HN 0.376 nan 8.280 nan 0.000 0.497 104 C N 0.055 119.358 119.300 0.006 0.000 2.419 104 C HA -0.039 4.426 4.460 0.007 0.000 0.283 104 C C 2.706 177.651 174.990 -0.074 0.000 1.373 104 C CA 0.477 59.461 59.018 -0.058 0.000 1.781 104 C CB -1.171 26.609 27.740 0.066 0.000 1.886 104 C HN 0.549 nan 8.230 nan 0.000 0.520 105 L N 0.161 121.377 121.223 -0.012 0.000 2.095 105 L HA 0.047 4.392 4.340 0.007 0.000 0.204 105 L C 2.299 179.180 176.870 0.018 0.000 1.080 105 L CA 1.568 56.437 54.840 0.047 0.000 0.759 105 L CB -0.954 41.175 42.059 0.116 0.000 0.914 105 L HN 0.286 nan 8.230 nan 0.000 0.439 106 L N -1.882 119.336 121.223 -0.008 0.000 1.976 106 L HA -0.235 4.109 4.340 0.007 0.000 0.209 106 L C 2.456 179.136 176.870 -0.318 0.000 1.071 106 L CA 1.122 55.935 54.840 -0.044 0.000 0.746 106 L CB -0.727 41.367 42.059 0.058 0.000 0.890 106 L HN 0.036 nan 8.230 nan 0.000 0.432 107 V N -0.231 119.484 119.914 -0.332 0.000 2.278 107 V HA -0.357 3.767 4.120 0.007 0.000 0.251 107 V C 2.567 178.466 176.094 -0.326 0.000 1.062 107 V CA 2.540 64.620 62.300 -0.366 0.000 1.038 107 V CB -0.947 30.666 31.823 -0.351 0.000 0.646 107 V HN 0.535 nan 8.190 nan 0.000 0.447 108 T N 0.128 114.547 114.554 -0.226 0.000 2.746 108 T HA -0.112 4.243 4.350 0.007 0.000 0.267 108 T C 1.863 176.430 174.700 -0.221 0.000 1.039 108 T CA 1.515 63.511 62.100 -0.173 0.000 1.142 108 T CB -0.266 68.539 68.868 -0.106 0.000 0.866 108 T HN 0.312 nan 8.240 nan 0.000 0.444 109 L N 0.693 121.779 121.223 -0.229 0.000 2.056 109 L HA -0.032 4.313 4.340 0.007 0.000 0.207 109 L C 3.118 179.761 176.870 -0.379 0.000 1.078 109 L CA 1.108 55.833 54.840 -0.193 0.000 0.749 109 L CB -0.755 41.316 42.059 0.020 0.000 0.901 109 L HN 0.244 nan 8.230 nan 0.000 0.433 110 A N 0.292 122.633 122.820 -0.797 0.000 1.917 110 A HA -0.233 4.091 4.320 0.007 0.000 0.219 110 A C 2.433 179.720 177.584 -0.494 0.000 1.182 110 A CA 1.977 53.394 52.037 -1.034 0.000 0.633 110 A CB -0.716 17.463 19.000 -1.370 0.000 0.819 110 A HN 0.422 nan 8.150 nan 0.000 0.448 111 A N -2.406 120.147 122.820 -0.445 0.000 2.119 111 A HA -0.049 4.275 4.320 0.007 0.000 0.217 111 A C 1.857 179.098 177.584 -0.572 0.000 1.153 111 A CA 1.326 53.093 52.037 -0.450 0.000 0.692 111 A CB -0.533 18.181 19.000 -0.478 0.000 0.799 111 A HN 0.699 nan 8.150 nan 0.000 0.458 112 H N -1.946 116.917 119.070 -0.345 0.000 3.017 112 H HA 0.337 4.898 4.556 0.008 0.000 0.255 112 H C -0.015 175.215 175.328 -0.164 0.000 0.990 112 H CA 0.240 56.099 56.048 -0.316 0.000 1.205 112 H CB 0.574 29.953 29.762 -0.639 0.000 1.460 112 H HN 0.270 nan 8.280 nan 0.000 0.478 113 L N 3.218 124.424 121.223 -0.029 0.000 2.839 113 L HA 0.182 4.526 4.340 0.007 0.000 0.259 113 L C -1.687 175.217 176.870 0.057 0.000 1.369 113 L CA -1.226 53.638 54.840 0.039 0.000 0.845 113 L CB 1.369 43.483 42.059 0.092 0.000 1.181 113 L HN -0.036 nan 8.230 nan 0.000 0.529 114 P HA -0.271 nan 4.420 nan 0.000 0.214 114 P C 1.523 178.871 177.300 0.081 0.000 1.169 114 P CA 1.924 65.044 63.100 0.034 0.000 0.908 114 P CB 0.423 32.115 31.700 -0.012 0.000 0.791 115 A N 0.189 123.043 122.820 0.056 0.000 1.917 115 A HA -0.226 4.098 4.320 0.007 0.000 0.219 115 A C 2.075 179.702 177.584 0.072 0.000 1.182 115 A CA 2.250 54.319 52.037 0.054 0.000 0.633 115 A CB -1.284 17.738 19.000 0.037 0.000 0.819 115 A HN 0.197 nan 8.150 nan 0.000 0.448 116 E N -1.518 118.738 120.200 0.094 0.000 2.299 116 E HA 0.069 4.424 4.350 0.007 0.000 0.193 116 E C 0.512 177.202 176.600 0.149 0.000 0.998 116 E CA 0.099 56.562 56.400 0.104 0.000 0.851 116 E CB -0.206 29.558 29.700 0.106 0.000 0.795 116 E HN 0.567 nan 8.360 nan 0.000 0.492 117 F N 2.643 122.602 119.950 0.016 0.000 2.705 117 F HA 0.097 4.628 4.527 0.007 0.000 0.355 117 F C 0.449 176.271 175.800 0.038 0.000 1.172 117 F CA -0.441 57.569 58.000 0.016 0.000 1.332 117 F CB -0.570 38.415 39.000 -0.025 0.000 1.621 117 F HN -0.192 nan 8.300 nan 0.000 0.605 118 T N -0.055 114.445 114.554 -0.089 0.000 2.828 118 T HA 0.224 4.579 4.350 0.007 0.000 0.290 118 T C -1.515 173.072 174.700 -0.189 0.000 1.019 118 T CA -1.534 60.514 62.100 -0.087 0.000 1.031 118 T CB 1.327 70.172 68.868 -0.038 0.000 1.001 118 T HN 0.091 nan 8.240 nan 0.000 0.531 119 P HA -0.054 nan 4.420 nan 0.000 0.216 119 P C 1.589 178.820 177.300 -0.114 0.000 1.153 119 P CA 1.646 64.692 63.100 -0.091 0.000 0.858 119 P CB -0.271 31.402 31.700 -0.046 0.000 0.789 120 A N -0.942 121.826 122.820 -0.087 0.000 1.929 120 A HA -0.102 4.223 4.320 0.007 0.000 0.216 120 A C 2.282 179.820 177.584 -0.075 0.000 1.176 120 A CA 1.430 53.425 52.037 -0.071 0.000 0.628 120 A CB -1.529 17.444 19.000 -0.045 0.000 0.816 120 A HN 0.032 nan 8.150 nan 0.000 0.444 121 V N -0.619 119.232 119.914 -0.105 0.000 2.453 121 V HA -0.254 3.871 4.120 0.007 0.000 0.247 121 V C 2.356 178.371 176.094 -0.133 0.000 1.048 121 V CA 2.099 64.340 62.300 -0.098 0.000 1.049 121 V CB -1.024 30.752 31.823 -0.078 0.000 0.672 121 V HN 0.848 nan 8.190 nan 0.000 0.457 122 H N 0.369 119.150 119.070 -0.481 0.000 2.319 122 H HA -0.208 4.353 4.556 0.007 0.000 0.299 122 H C 2.279 177.512 175.328 -0.159 0.000 1.092 122 H CA 1.541 57.250 56.048 -0.565 0.000 1.302 122 H CB 0.086 29.404 29.762 -0.740 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.159 122.942 122.820 -0.062 0.000 1.883 123 A HA -0.195 4.130 4.320 0.007 0.000 0.217 123 A C 2.613 180.210 177.584 0.021 0.000 1.186 123 A CA 1.932 53.931 52.037 -0.064 0.000 0.624 123 A CB -0.879 18.066 19.000 -0.091 0.000 0.822 123 A HN 0.505 nan 8.150 nan 0.000 0.444 124 S N -0.236 115.479 115.700 0.026 0.000 2.356 124 S HA -0.093 4.382 4.470 0.007 0.000 0.223 124 S C 1.867 176.545 174.600 0.129 0.000 1.032 124 S CA 1.437 59.670 58.200 0.055 0.000 1.005 124 S CB -0.494 62.718 63.200 0.020 0.000 0.867 124 S HN 0.487 nan 8.310 nan 0.000 0.449 125 L N 1.099 122.415 121.223 0.155 0.000 2.042 125 L HA -0.205 4.140 4.340 0.007 0.000 0.210 125 L C 2.385 179.433 176.870 0.296 0.000 1.076 125 L CA 1.583 56.581 54.840 0.262 0.000 0.749 125 L CB -0.565 41.666 42.059 0.286 0.000 0.893 125 L HN 0.303 nan 8.230 nan 0.000 0.432 126 D N 0.028 120.573 120.400 0.241 0.000 2.092 126 D HA -0.209 4.435 4.640 0.007 0.000 0.193 126 D C 2.178 178.557 176.300 0.132 0.000 0.994 126 D CA 1.437 55.556 54.000 0.197 0.000 0.828 126 D CB 0.135 41.050 40.800 0.192 0.000 0.963 126 D HN 0.081 nan 8.370 nan 0.000 0.450 127 K N -0.917 119.554 120.400 0.118 0.000 2.103 127 K HA -0.146 4.178 4.320 0.007 0.000 0.207 127 K C 2.050 178.710 176.600 0.101 0.000 1.048 127 K CA 1.003 57.340 56.287 0.084 0.000 0.930 127 K CB -0.332 32.212 32.500 0.073 0.000 0.716 127 K HN 0.210 nan 8.250 nan 0.000 0.444 128 F N 1.680 121.632 119.950 0.004 0.000 2.102 128 F HA -0.152 4.379 4.527 0.006 0.000 0.298 128 F C 1.703 177.486 175.800 -0.027 0.000 1.105 128 F CA 1.343 59.333 58.000 -0.017 0.000 1.239 128 F CB -0.293 38.697 39.000 -0.016 0.000 0.991 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N -0.034 121.111 121.223 -0.130 0.000 2.083 129 L HA -0.163 4.182 4.340 0.007 0.000 0.209 129 L C 2.793 179.548 176.870 -0.192 0.000 1.083 129 L CA 1.044 55.747 54.840 -0.228 0.000 0.752 129 L CB -1.182 40.872 42.059 -0.008 0.000 0.899 129 L HN 0.280 nan 8.230 nan 0.000 0.433 130 A N -0.258 122.501 122.820 -0.101 0.000 1.877 130 A HA -0.197 4.127 4.320 0.007 0.000 0.216 130 A C 2.500 179.990 177.584 -0.157 0.000 1.186 130 A CA 2.150 54.130 52.037 -0.096 0.000 0.620 130 A CB -0.612 18.360 19.000 -0.046 0.000 0.822 130 A HN 0.416 nan 8.150 nan 0.000 0.443 131 S N -0.250 115.347 115.700 -0.171 0.000 2.383 131 S HA -0.116 4.359 4.470 0.007 0.000 0.227 131 S C 1.833 176.278 174.600 -0.258 0.000 1.026 131 S CA 1.338 59.431 58.200 -0.179 0.000 0.981 131 S CB -0.572 62.559 63.200 -0.115 0.000 0.818 131 S HN 0.323 nan 8.310 nan 0.000 0.472 132 V N 1.947 121.629 119.914 -0.386 0.000 2.343 132 V HA -0.167 3.958 4.120 0.007 0.000 0.247 132 V C 2.493 178.395 176.094 -0.320 0.000 1.051 132 V CA 1.914 63.976 62.300 -0.397 0.000 1.036 132 V CB -0.938 30.537 31.823 -0.581 0.000 0.654 132 V HN 0.441 nan 8.190 nan 0.000 0.451 133 S N -0.407 115.115 115.700 -0.297 0.000 2.368 133 S HA -0.194 4.281 4.470 0.007 0.000 0.225 133 S C 2.096 176.400 174.600 -0.494 0.000 1.030 133 S CA 1.916 59.887 58.200 -0.382 0.000 0.999 133 S CB -0.395 62.676 63.200 -0.214 0.000 0.844 133 S HN 0.687 nan 8.310 nan 0.000 0.459 134 T N 2.124 116.477 114.554 -0.336 0.000 2.708 134 T HA -0.063 4.291 4.350 0.007 0.000 0.266 134 T C 1.955 176.486 174.700 -0.282 0.000 1.037 134 T CA 1.284 63.212 62.100 -0.287 0.000 1.146 134 T CB -0.442 68.313 68.868 -0.188 0.000 0.865 134 T HN 0.183 nan 8.240 nan 0.000 0.435 135 V N 1.665 121.427 119.914 -0.252 0.000 2.295 135 V HA -0.099 4.025 4.120 0.007 0.000 0.246 135 V C 2.468 178.419 176.094 -0.238 0.000 1.049 135 V CA 1.444 63.622 62.300 -0.203 0.000 1.024 135 V CB -0.671 31.054 31.823 -0.163 0.000 0.648 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 L N 0.667 121.685 121.223 -0.343 0.000 2.362 136 L HA -0.089 4.255 4.340 0.007 0.000 0.219 136 L C 2.123 178.743 176.870 -0.418 0.000 1.134 136 L CA 1.844 56.456 54.840 -0.381 0.000 0.807 136 L CB -0.744 41.017 42.059 -0.497 0.000 0.927 136 L HN 0.626 nan 8.230 nan 0.000 0.447 137 T N -5.827 108.384 114.554 -0.572 0.000 3.084 137 T HA 0.051 4.406 4.350 0.007 0.000 0.270 137 T C 1.664 176.171 174.700 -0.322 0.000 1.008 137 T CA 0.350 62.018 62.100 -0.720 0.000 0.900 137 T CB 0.256 68.444 68.868 -1.134 0.000 1.084 137 T HN 0.264 nan 8.240 nan 0.000 0.538 138 S N 2.102 117.694 115.700 -0.179 0.000 2.423 138 S HA 0.019 4.493 4.470 0.007 0.000 0.231 138 S C 1.560 176.163 174.600 0.004 0.000 1.014 138 S CA 0.361 58.508 58.200 -0.089 0.000 0.965 138 S CB -0.465 62.681 63.200 -0.090 0.000 0.785 138 S HN 0.536 nan 8.310 nan 0.000 0.495 139 K N -0.190 120.242 120.400 0.055 0.000 2.446 139 K HA 0.295 4.619 4.320 0.007 0.000 0.203 139 K C 0.498 177.159 176.600 0.102 0.000 1.027 139 K CA -0.234 56.090 56.287 0.062 0.000 1.166 139 K CB -0.084 32.406 32.500 -0.017 0.000 0.869 139 K HN 0.436 nan 8.250 nan 0.000 0.504 140 Y N 1.715 121.973 120.300 -0.070 0.000 2.224 140 Y HA -0.227 4.326 4.550 0.006 0.000 0.289 140 Y C 1.166 177.079 175.900 0.021 0.000 1.146 140 Y CA 0.842 58.919 58.100 -0.038 0.000 1.182 140 Y CB 0.361 38.794 38.460 -0.045 0.000 0.983 140 Y HN 0.145 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.594 120.500 0.156 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 0.100 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