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 1cmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 1.849 123.085 121.223 0.022 0.000 1.990 2 L HA -0.042 4.298 4.340 -0.000 0.000 0.618 2 L C -0.183 176.701 176.870 0.023 0.000 1.001 2 L CA 0.336 55.197 54.840 0.036 0.000 1.310 2 L CB -1.000 41.093 42.059 0.057 0.000 2.076 2 L HN 0.905 nan 8.230 nan 0.000 1.017 3 S N 2.763 118.474 115.700 0.018 0.000 2.652 3 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 3 S C -1.177 173.428 174.600 0.009 0.000 1.243 3 S CA -0.853 57.353 58.200 0.010 0.000 0.999 3 S CB 1.563 64.766 63.200 0.006 0.000 0.973 3 S HN 0.530 nan 8.310 nan 0.000 0.544 4 P HA -0.161 nan 4.420 nan 0.000 0.218 4 P C 1.282 178.582 177.300 0.000 0.000 1.146 4 P CA 1.815 64.917 63.100 0.003 0.000 0.813 4 P CB -0.277 31.424 31.700 0.002 0.000 0.778 5 A N 0.384 123.204 122.820 0.001 0.000 1.855 5 A HA -0.138 4.182 4.320 -0.000 0.000 0.213 5 A C 2.090 179.674 177.584 -0.001 0.000 1.195 5 A CA 1.606 53.642 52.037 -0.001 0.000 0.610 5 A CB -1.134 17.864 19.000 -0.002 0.000 0.837 5 A HN 0.047 nan 8.150 nan 0.000 0.444 6 D N 0.009 120.411 120.400 0.004 0.000 2.106 6 D HA -0.209 4.431 4.640 -0.000 0.000 0.191 6 D C 1.844 178.140 176.300 -0.007 0.000 0.997 6 D CA 1.648 55.654 54.000 0.010 0.000 0.834 6 D CB -0.389 40.429 40.800 0.030 0.000 0.956 6 D HN 0.516 nan 8.370 nan 0.000 0.448 7 K N 0.341 120.739 120.400 -0.003 0.000 2.107 7 K HA -0.193 4.127 4.320 -0.000 0.000 0.211 7 K C 1.934 178.513 176.600 -0.035 0.000 1.049 7 K CA 1.871 58.147 56.287 -0.018 0.000 0.927 7 K CB -0.160 32.338 32.500 -0.003 0.000 0.714 7 K HN 0.102 nan 8.250 nan 0.000 0.452 8 T N 0.754 115.296 114.554 -0.019 0.000 2.708 8 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 8 T C 1.568 176.259 174.700 -0.016 0.000 1.037 8 T CA 1.835 63.926 62.100 -0.015 0.000 1.146 8 T CB -0.455 68.409 68.868 -0.006 0.000 0.865 8 T HN 0.461 nan 8.240 nan 0.000 0.435 9 N N 0.666 119.357 118.700 -0.016 0.000 2.043 9 N HA -0.098 4.642 4.740 -0.000 0.000 0.193 9 N C 1.918 177.415 175.510 -0.021 0.000 1.037 9 N CA 1.129 54.174 53.050 -0.007 0.000 0.851 9 N CB -0.346 38.139 38.487 -0.003 0.000 1.027 9 N HN 0.109 nan 8.380 nan 0.000 0.422 10 V N 1.623 121.483 119.914 -0.089 0.000 2.332 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 10 V C 1.917 177.916 176.094 -0.158 0.000 1.055 10 V CA 1.658 63.819 62.300 -0.231 0.000 1.038 10 V CB -0.438 31.097 31.823 -0.481 0.000 0.651 10 V HN 0.302 nan 8.190 nan 0.000 0.450 11 K N 0.184 120.522 120.400 -0.103 0.000 2.283 11 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 11 K C 2.225 178.850 176.600 0.042 0.000 1.048 11 K CA 1.182 57.450 56.287 -0.031 0.000 0.948 11 K CB -0.278 32.200 32.500 -0.036 0.000 0.742 11 K HN 0.501 nan 8.250 nan 0.000 0.458 12 A N 1.678 124.520 122.820 0.036 0.000 1.840 12 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 12 A C 2.425 180.065 177.584 0.095 0.000 1.198 12 A CA 1.472 53.542 52.037 0.055 0.000 0.608 12 A CB -0.783 18.240 19.000 0.038 0.000 0.839 12 A HN 0.263 nan 8.150 nan 0.000 0.443 13 A N -1.590 121.305 122.820 0.125 0.000 1.908 13 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 13 A C 2.175 179.894 177.584 0.224 0.000 1.181 13 A CA 1.414 53.560 52.037 0.182 0.000 0.627 13 A CB -0.927 18.213 19.000 0.233 0.000 0.818 13 A HN 0.803 nan 8.150 nan 0.000 0.445 14 W N 0.203 121.492 121.300 -0.018 0.000 2.381 14 W HA -0.107 4.553 4.660 -0.000 0.000 0.301 14 W C 2.362 178.879 176.519 -0.004 0.000 1.205 14 W CA 1.148 58.483 57.345 -0.017 0.000 1.285 14 W CB -0.433 28.983 29.460 -0.073 0.000 1.133 14 W HN 0.461 nan 8.180 nan 0.000 0.521 15 G N 0.928 109.819 108.800 0.152 0.000 2.513 15 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 15 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 15 G C 1.603 176.509 174.900 0.010 0.000 1.160 15 G CA 1.001 46.138 45.100 0.063 0.000 0.767 15 G HN 0.060 nan 8.290 nan 0.000 0.571 16 K N 0.238 120.652 120.400 0.024 0.000 2.057 16 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 16 K C 2.708 179.293 176.600 -0.024 0.000 1.049 16 K CA 0.978 57.275 56.287 0.016 0.000 0.931 16 K CB -0.814 31.715 32.500 0.049 0.000 0.714 16 K HN 0.320 nan 8.250 nan 0.000 0.440 17 V N 0.453 120.300 119.914 -0.111 0.000 2.255 17 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 17 V C 1.768 177.715 176.094 -0.245 0.000 1.051 17 V CA 1.752 63.909 62.300 -0.238 0.000 1.018 17 V CB -1.434 29.960 31.823 -0.715 0.000 0.641 17 V HN 0.605 nan 8.190 nan 0.000 0.445 18 G N -0.090 108.560 108.800 -0.250 0.000 2.564 18 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.273 18 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.273 18 G C 0.917 175.657 174.900 -0.268 0.000 1.242 18 G CA 0.436 45.424 45.100 -0.187 0.000 0.951 18 G HN 1.268 nan 8.290 nan 0.000 0.564 19 A N -1.262 121.411 122.820 -0.245 0.000 2.225 19 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 19 A C 1.700 179.020 177.584 -0.439 0.000 1.164 19 A CA 2.067 53.921 52.037 -0.305 0.000 0.710 19 A CB -0.555 18.276 19.000 -0.281 0.000 0.780 19 A HN 0.728 nan 8.150 nan 0.000 0.473 20 H N -0.939 117.833 119.070 -0.496 0.000 2.539 20 H HA 0.244 4.800 4.556 -0.000 0.000 0.267 20 H C 2.273 176.971 175.328 -1.051 0.000 0.982 20 H CA 0.553 56.127 56.048 -0.789 0.000 1.146 20 H CB -0.061 29.040 29.762 -1.102 0.000 1.382 20 H HN 0.577 nan 8.280 nan 0.000 0.577 21 A N 1.168 123.610 122.820 -0.631 0.000 1.869 21 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 21 A C 2.781 180.203 177.584 -0.270 0.000 1.203 21 A CA 1.977 53.711 52.037 -0.506 0.000 0.638 21 A CB -1.255 17.532 19.000 -0.353 0.000 0.831 21 A HN 0.470 nan 8.150 nan 0.000 0.450 22 G N -0.826 107.856 108.800 -0.198 0.000 2.418 22 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 22 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 22 G C 1.398 176.250 174.900 -0.079 0.000 1.158 22 G CA 1.038 46.084 45.100 -0.090 0.000 0.771 22 G HN 0.699 nan 8.290 nan 0.000 0.545 23 E N -0.450 119.654 120.200 -0.160 0.000 2.110 23 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 23 E C 2.202 178.846 176.600 0.074 0.000 0.988 23 E CA 0.993 57.354 56.400 -0.064 0.000 0.804 23 E CB -0.175 29.482 29.700 -0.072 0.000 0.745 23 E HN 0.546 nan 8.360 nan 0.000 0.458 24 Y N 0.039 120.260 120.300 -0.133 0.000 2.286 24 Y HA 0.060 4.610 4.550 -0.000 0.000 0.293 24 Y C 2.573 178.435 175.900 -0.063 0.000 1.124 24 Y CA 0.762 58.760 58.100 -0.170 0.000 1.178 24 Y CB -1.172 37.132 38.460 -0.260 0.000 1.010 24 Y HN 0.046 nan 8.280 nan 0.000 0.536 25 G N -0.229 108.648 108.800 0.130 0.000 2.450 25 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 25 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 25 G C 1.874 176.821 174.900 0.077 0.000 1.130 25 G CA 1.085 46.250 45.100 0.108 0.000 0.760 25 G HN 0.449 nan 8.290 nan 0.000 0.557 26 A N 0.471 123.339 122.820 0.080 0.000 1.930 26 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 26 A C 2.083 179.719 177.584 0.086 0.000 1.176 26 A CA 1.713 53.802 52.037 0.086 0.000 0.632 26 A CB -0.283 18.765 19.000 0.079 0.000 0.819 26 A HN 0.445 nan 8.150 nan 0.000 0.445 27 E N 0.157 120.410 120.200 0.089 0.000 2.106 27 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 27 E C 2.046 178.668 176.600 0.037 0.000 0.984 27 E CA 1.013 57.462 56.400 0.083 0.000 0.806 27 E CB -0.246 29.506 29.700 0.086 0.000 0.750 27 E HN 0.518 nan 8.360 nan 0.000 0.458 28 A N 1.056 123.890 122.820 0.023 0.000 1.883 28 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 28 A C 2.204 179.743 177.584 -0.076 0.000 1.186 28 A CA 1.327 53.357 52.037 -0.012 0.000 0.624 28 A CB -0.746 18.266 19.000 0.021 0.000 0.822 28 A HN 0.328 nan 8.150 nan 0.000 0.444 29 L N -1.015 120.147 121.223 -0.102 0.000 2.017 29 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 29 L C 2.709 179.388 176.870 -0.319 0.000 1.073 29 L CA 1.861 56.501 54.840 -0.334 0.000 0.745 29 L CB -0.626 41.320 42.059 -0.189 0.000 0.894 29 L HN 0.606 nan 8.230 nan 0.000 0.432 30 E N 0.512 120.715 120.200 0.005 0.000 2.049 30 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 30 E C 2.351 178.986 176.600 0.058 0.000 1.007 30 E CA 1.584 58.070 56.400 0.143 0.000 0.809 30 E CB 0.026 29.818 29.700 0.153 0.000 0.749 30 E HN 0.325 nan 8.360 nan 0.000 0.450 31 R N -0.085 120.411 120.500 -0.007 0.000 2.091 31 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 31 R C 2.565 178.826 176.300 -0.066 0.000 1.136 31 R CA 1.865 57.941 56.100 -0.039 0.000 0.959 31 R CB -0.374 29.896 30.300 -0.049 0.000 0.856 31 R HN 0.389 nan 8.270 nan 0.000 0.437 32 M N -0.021 119.520 119.600 -0.099 0.000 2.086 32 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 32 M C 1.392 177.679 176.300 -0.022 0.000 1.067 32 M CA 1.828 57.092 55.300 -0.061 0.000 1.116 32 M CB -0.096 32.328 32.600 -0.294 0.000 1.348 32 M HN -0.004 nan 8.290 nan 0.000 0.407 33 F N 0.395 120.384 119.950 0.064 0.000 2.171 33 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 33 F C 1.953 177.763 175.800 0.017 0.000 1.090 33 F CA 1.062 59.096 58.000 0.056 0.000 1.293 33 F CB -1.015 38.001 39.000 0.026 0.000 1.013 33 F HN 0.174 nan 8.300 nan 0.000 0.486 34 L N -0.987 120.312 121.223 0.127 0.000 2.127 34 L HA -0.064 4.276 4.340 -0.000 0.000 0.203 34 L C 2.367 179.172 176.870 -0.108 0.000 1.080 34 L CA 1.465 56.317 54.840 0.020 0.000 0.768 34 L CB -1.120 40.937 42.059 -0.002 0.000 0.924 34 L HN -0.055 nan 8.230 nan 0.000 0.444 35 S N -1.165 114.364 115.700 -0.286 0.000 2.425 35 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 35 S C 0.089 174.124 174.600 -0.941 0.000 1.024 35 S CA 0.478 58.254 58.200 -0.706 0.000 0.951 35 S CB -0.072 62.549 63.200 -0.965 0.000 0.796 35 S HN 0.191 nan 8.310 nan 0.000 0.498 36 F N 0.945 120.943 119.950 0.080 0.000 2.686 36 F HA 0.420 4.947 4.527 -0.000 0.000 0.365 36 F C -2.444 173.442 175.800 0.143 0.000 1.196 36 F CA -2.757 55.295 58.000 0.088 0.000 1.198 36 F CB 1.002 40.039 39.000 0.062 0.000 1.454 36 F HN -0.089 nan 8.300 nan 0.000 0.539 37 P HA -0.126 nan 4.420 nan 0.000 0.220 37 P C 1.705 179.143 177.300 0.231 0.000 1.148 37 P CA 1.511 64.737 63.100 0.210 0.000 0.803 37 P CB -0.103 31.673 31.700 0.127 0.000 0.782 38 T N -3.217 111.475 114.554 0.230 0.000 2.915 38 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 38 T C 1.740 176.607 174.700 0.279 0.000 1.071 38 T CA 1.963 64.184 62.100 0.202 0.000 1.132 38 T CB -1.841 67.129 68.868 0.170 0.000 0.878 38 T HN 0.239 nan 8.240 nan 0.000 0.479 39 T N 0.076 114.848 114.554 0.364 0.000 2.915 39 T HA 0.052 4.402 4.350 -0.000 0.000 0.269 39 T C 1.868 176.969 174.700 0.668 0.000 1.071 39 T CA 0.587 62.979 62.100 0.487 0.000 1.132 39 T CB -0.452 68.623 68.868 0.346 0.000 0.878 39 T HN 0.319 nan 8.240 nan 0.000 0.479 40 K N 0.807 121.539 120.400 0.552 0.000 2.286 40 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 40 K C 2.134 178.873 176.600 0.233 0.000 1.045 40 K CA 1.440 57.937 56.287 0.349 0.000 0.935 40 K CB -0.508 32.085 32.500 0.154 0.000 0.737 40 K HN 0.423 nan 8.250 nan 0.000 0.460 41 T N 0.175 114.849 114.554 0.201 0.000 2.977 41 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 41 T C 1.116 175.747 174.700 -0.115 0.000 1.105 41 T CA 1.058 63.159 62.100 0.001 0.000 1.116 41 T CB -0.156 68.649 68.868 -0.105 0.000 0.878 41 T HN 0.266 nan 8.240 nan 0.000 0.509 42 Y N -0.569 119.699 120.300 -0.053 0.000 2.517 42 Y HA 0.282 4.832 4.550 -0.000 0.000 0.281 42 Y C 0.450 175.988 175.900 -0.603 0.000 1.125 42 Y CA -0.267 57.612 58.100 -0.369 0.000 1.283 42 Y CB 0.059 38.175 38.460 -0.573 0.000 1.042 42 Y HN 0.173 nan 8.280 nan 0.000 0.547 43 F N -0.015 119.912 119.950 -0.038 0.000 2.532 43 F HA 0.381 4.908 4.527 -0.000 0.000 0.313 43 F C -2.066 173.634 175.800 -0.167 0.000 1.301 43 F CA -2.736 55.041 58.000 -0.372 0.000 1.154 43 F CB 0.432 38.915 39.000 -0.862 0.000 1.335 43 F HN -0.103 nan 8.300 nan 0.000 0.542 44 P HA -0.141 nan 4.420 nan 0.000 0.223 44 P C 0.984 178.442 177.300 0.263 0.000 1.151 44 P CA 1.415 64.636 63.100 0.202 0.000 0.787 44 P CB -0.104 31.684 31.700 0.145 0.000 0.788 45 H N -3.173 116.017 119.070 0.200 0.000 2.505 45 H HA 0.301 4.857 4.556 -0.000 0.000 0.289 45 H C -0.413 175.109 175.328 0.323 0.000 1.052 45 H CA -0.835 55.343 56.048 0.217 0.000 1.156 45 H CB -0.823 29.057 29.762 0.198 0.000 1.507 45 H HN 0.016 nan 8.280 nan 0.000 0.548 46 F N 1.325 121.064 119.950 -0.351 0.000 2.480 46 F HA 0.260 4.787 4.527 -0.000 0.000 0.329 46 F C 0.096 175.786 175.800 -0.185 0.000 1.091 46 F CA -1.588 56.233 58.000 -0.299 0.000 0.972 46 F CB 1.849 40.649 39.000 -0.333 0.000 1.150 46 F HN -0.019 nan 8.300 nan 0.000 0.467 47 D N 2.624 122.982 120.400 -0.071 0.000 2.393 47 D HA 0.258 4.898 4.640 -0.000 0.000 0.232 47 D C 0.306 176.575 176.300 -0.051 0.000 1.192 47 D CA -0.022 53.943 54.000 -0.057 0.000 0.882 47 D CB 0.556 41.316 40.800 -0.066 0.000 1.038 47 D HN 0.227 nan 8.370 nan 0.000 0.499 48 L N 2.526 123.704 121.223 -0.075 0.000 2.627 48 L HA 0.155 4.495 4.340 -0.000 0.000 0.232 48 L C 0.919 177.776 176.870 -0.022 0.000 1.150 48 L CA 0.306 55.068 54.840 -0.129 0.000 0.917 48 L CB -1.197 40.664 42.059 -0.329 0.000 1.104 48 L HN 0.292 nan 8.230 nan 0.000 0.445 49 S N -1.767 113.933 115.700 -0.001 0.000 2.592 49 S HA 0.067 4.537 4.470 -0.000 0.000 0.271 49 S C 1.590 176.238 174.600 0.080 0.000 1.326 49 S CA -0.200 58.026 58.200 0.043 0.000 1.024 49 S CB 0.620 63.837 63.200 0.028 0.000 0.921 49 S HN 0.521 nan 8.310 nan 0.000 0.527 50 H N 3.596 122.678 119.070 0.020 0.000 2.291 50 H HA -0.224 4.332 4.556 -0.000 0.000 0.275 50 H C 1.746 177.091 175.328 0.028 0.000 1.115 50 H CA 2.720 58.784 56.048 0.027 0.000 1.200 50 H CB -0.995 28.779 29.762 0.019 0.000 1.444 50 H HN 0.676 nan 8.280 nan 0.000 0.576 51 G N -0.157 108.380 108.800 -0.439 0.000 3.262 51 G HA2 0.051 4.011 3.960 -0.000 0.000 0.228 51 G HA3 0.051 4.011 3.960 -0.000 0.000 0.228 51 G C 0.106 174.892 174.900 -0.190 0.000 1.197 51 G CA 0.458 45.285 45.100 -0.455 0.000 0.819 51 G HN 0.641 nan 8.290 nan 0.000 0.531 52 S N 0.372 116.007 115.700 -0.110 0.000 2.596 52 S HA 0.273 4.743 4.470 -0.000 0.000 0.298 52 S C 1.789 176.346 174.600 -0.072 0.000 1.255 52 S CA 0.270 58.426 58.200 -0.074 0.000 1.083 52 S CB 0.797 63.965 63.200 -0.054 0.000 0.837 52 S HN 0.494 nan 8.310 nan 0.000 0.499 53 A N 4.623 127.395 122.820 -0.080 0.000 2.119 53 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 53 A C 2.090 179.627 177.584 -0.077 0.000 1.153 53 A CA 1.214 53.210 52.037 -0.068 0.000 0.692 53 A CB -0.399 18.562 19.000 -0.065 0.000 0.799 53 A HN 0.936 nan 8.150 nan 0.000 0.458 54 Q N -0.533 119.187 119.800 -0.134 0.000 1.990 54 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 54 Q C 2.078 178.032 176.000 -0.078 0.000 0.980 54 Q CA 1.912 57.556 55.803 -0.265 0.000 0.832 54 Q CB -0.300 28.130 28.738 -0.513 0.000 0.897 54 Q HN 0.472 nan 8.270 nan 0.000 0.427 55 V N 0.925 120.855 119.914 0.027 0.000 2.490 55 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 55 V C 2.002 178.186 176.094 0.149 0.000 1.061 55 V CA 1.495 63.903 62.300 0.181 0.000 1.064 55 V CB -0.447 31.481 31.823 0.176 0.000 0.670 55 V HN 0.184 nan 8.190 nan 0.000 0.461 56 K N 1.317 121.756 120.400 0.064 0.000 2.026 56 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 56 K C 2.138 178.777 176.600 0.064 0.000 1.048 56 K CA 1.635 57.948 56.287 0.043 0.000 0.929 56 K CB -1.214 31.283 32.500 -0.005 0.000 0.713 56 K HN 0.477 nan 8.250 nan 0.000 0.439 57 G N -1.446 107.394 108.800 0.068 0.000 2.511 57 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 57 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 57 G C 1.420 176.423 174.900 0.172 0.000 1.133 57 G CA 0.628 45.779 45.100 0.085 0.000 0.792 57 G HN 0.372 nan 8.290 nan 0.000 0.539 58 H N 0.686 119.834 119.070 0.131 0.000 2.403 58 H HA 0.073 4.629 4.556 -0.000 0.000 0.298 58 H C 2.676 178.097 175.328 0.155 0.000 1.059 58 H CA 1.490 57.663 56.048 0.209 0.000 1.363 58 H CB -0.381 29.592 29.762 0.351 0.000 1.410 58 H HN 0.193 nan 8.280 nan 0.000 0.528 59 G N 0.471 109.348 108.800 0.129 0.000 2.469 59 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 59 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 59 G C 1.703 176.622 174.900 0.031 0.000 1.150 59 G CA 0.878 46.014 45.100 0.059 0.000 0.763 59 G HN 0.365 nan 8.290 nan 0.000 0.561 60 K N 0.095 120.517 120.400 0.037 0.000 2.057 60 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 60 K C 2.607 179.228 176.600 0.034 0.000 1.050 60 K CA 0.939 57.243 56.287 0.029 0.000 0.935 60 K CB -0.115 32.401 32.500 0.025 0.000 0.715 60 K HN 0.151 nan 8.250 nan 0.000 0.439 61 K N 0.505 120.914 120.400 0.016 0.000 1.987 61 K HA -0.190 4.130 4.320 -0.000 0.000 0.216 61 K C 2.097 178.690 176.600 -0.011 0.000 1.051 61 K CA 1.775 58.062 56.287 0.001 0.000 0.942 61 K CB -0.493 31.978 32.500 -0.049 0.000 0.722 61 K HN -0.031 nan 8.250 nan 0.000 0.444 62 V N 1.304 121.161 119.914 -0.095 0.000 2.255 62 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 62 V C 2.441 178.589 176.094 0.090 0.000 1.051 62 V CA 2.130 64.418 62.300 -0.021 0.000 1.018 62 V CB -0.808 30.977 31.823 -0.064 0.000 0.641 62 V HN 0.462 nan 8.190 nan 0.000 0.445 63 A N -0.274 122.616 122.820 0.115 0.000 1.903 63 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 63 A C 1.992 179.722 177.584 0.243 0.000 1.191 63 A CA 2.440 54.607 52.037 0.215 0.000 0.638 63 A CB -0.771 18.303 19.000 0.124 0.000 0.823 63 A HN 0.583 nan 8.150 nan 0.000 0.451 64 D N -0.523 119.966 120.400 0.148 0.000 2.178 64 D HA 0.049 4.689 4.640 -0.000 0.000 0.202 64 D C 2.157 178.543 176.300 0.142 0.000 0.974 64 D CA 1.291 55.376 54.000 0.142 0.000 0.841 64 D CB -0.322 40.535 40.800 0.094 0.000 0.953 64 D HN 0.447 nan 8.370 nan 0.000 0.478 65 A N 0.299 123.191 122.820 0.120 0.000 2.014 65 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 65 A C 2.266 179.908 177.584 0.097 0.000 1.163 65 A CA 0.562 52.659 52.037 0.099 0.000 0.652 65 A CB -0.452 18.598 19.000 0.083 0.000 0.808 65 A HN 0.196 nan 8.150 nan 0.000 0.449 66 L N -0.667 120.634 121.223 0.131 0.000 2.179 66 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 66 L C 2.520 179.406 176.870 0.026 0.000 1.096 66 L CA 1.532 56.425 54.840 0.088 0.000 0.779 66 L CB -0.579 41.550 42.059 0.117 0.000 0.922 66 L HN 0.371 nan 8.230 nan 0.000 0.443 67 T N -1.135 113.527 114.554 0.179 0.000 2.904 67 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 67 T C 1.741 176.504 174.700 0.105 0.000 1.059 67 T CA 1.075 63.299 62.100 0.207 0.000 1.137 67 T CB -0.256 68.802 68.868 0.317 0.000 0.879 67 T HN 0.328 nan 8.240 nan 0.000 0.467 68 N N 1.132 119.907 118.700 0.125 0.000 2.188 68 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 68 N C 2.084 177.694 175.510 0.167 0.000 1.018 68 N CA 1.190 54.331 53.050 0.153 0.000 0.858 68 N CB -0.117 38.459 38.487 0.149 0.000 0.989 68 N HN 0.399 nan 8.380 nan 0.000 0.426 69 A N 1.021 123.917 122.820 0.125 0.000 1.845 69 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 69 A C 2.493 180.186 177.584 0.182 0.000 1.195 69 A CA 1.517 53.647 52.037 0.154 0.000 0.616 69 A CB -1.029 18.049 19.000 0.131 0.000 0.832 69 A HN 0.134 nan 8.150 nan 0.000 0.443 70 V N 0.036 119.999 119.914 0.081 0.000 2.278 70 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 70 V C 1.924 177.983 176.094 -0.059 0.000 1.062 70 V CA 1.651 63.876 62.300 -0.126 0.000 1.038 70 V CB -1.280 30.285 31.823 -0.430 0.000 0.646 70 V HN 0.617 nan 8.190 nan 0.000 0.447 71 A N -1.061 121.727 122.820 -0.054 0.000 2.923 71 A HA 0.522 4.842 4.320 -0.000 0.000 0.306 71 A C 0.323 177.751 177.584 -0.260 0.000 1.542 71 A CA 0.099 52.039 52.037 -0.162 0.000 1.225 71 A CB -0.794 18.102 19.000 -0.173 0.000 1.147 71 A HN 0.832 nan 8.150 nan 0.000 0.542 72 H N -0.245 118.838 119.070 0.022 0.000 3.234 72 H HA -0.142 4.414 4.556 -0.000 0.000 0.185 72 H C 0.870 176.215 175.328 0.029 0.000 0.947 72 H CA 0.400 56.462 56.048 0.022 0.000 1.154 72 H CB -1.232 28.543 29.762 0.021 0.000 1.132 72 H HN 0.484 nan 8.280 nan 0.000 0.342 73 V N 0.479 120.470 119.914 0.128 0.000 2.568 73 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 73 V C 1.223 177.370 176.094 0.088 0.000 1.072 73 V CA 2.658 65.032 62.300 0.123 0.000 1.084 73 V CB -0.016 31.871 31.823 0.108 0.000 0.676 73 V HN 0.365 nan 8.190 nan 0.000 0.469 74 D N -0.184 120.262 120.400 0.077 0.000 2.319 74 D HA 0.129 4.769 4.640 -0.000 0.000 0.230 74 D C 0.395 176.728 176.300 0.054 0.000 1.094 74 D CA 0.643 54.677 54.000 0.055 0.000 0.856 74 D CB 0.246 41.072 40.800 0.044 0.000 0.915 74 D HN 0.621 nan 8.370 nan 0.000 0.517 75 D N -0.752 119.688 120.400 0.066 0.000 3.484 75 D HA 0.093 4.733 4.640 -0.000 0.000 0.315 75 D C 1.223 177.531 176.300 0.013 0.000 1.516 75 D CA -0.095 53.925 54.000 0.034 0.000 0.755 75 D CB -0.253 40.568 40.800 0.035 0.000 1.306 75 D HN -0.177 nan 8.370 nan 0.000 0.615 76 M N 0.138 119.747 119.600 0.015 0.000 2.073 76 M HA -0.048 4.432 4.480 -0.000 0.000 0.258 76 M C -0.926 175.349 176.300 -0.043 0.000 1.070 76 M CA 2.159 57.453 55.300 -0.010 0.000 1.103 76 M CB -0.775 31.801 32.600 -0.041 0.000 1.321 76 M HN 0.134 nan 8.290 nan 0.000 0.405 77 P HA -0.216 nan 4.420 nan 0.000 0.216 77 P C 0.917 178.185 177.300 -0.053 0.000 1.167 77 P CA 1.589 64.657 63.100 -0.053 0.000 0.914 77 P CB -0.289 31.384 31.700 -0.045 0.000 0.793 78 N N -0.768 117.899 118.700 -0.056 0.000 2.166 78 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 78 N C 1.583 177.039 175.510 -0.091 0.000 1.019 78 N CA 1.661 54.670 53.050 -0.068 0.000 0.856 78 N CB -0.913 37.531 38.487 -0.071 0.000 0.993 78 N HN -0.007 nan 8.380 nan 0.000 0.426 79 A N 0.609 123.363 122.820 -0.110 0.000 1.858 79 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 79 A C 2.009 179.558 177.584 -0.057 0.000 1.190 79 A CA 1.031 52.993 52.037 -0.125 0.000 0.617 79 A CB -0.622 18.324 19.000 -0.091 0.000 0.827 79 A HN 0.345 nan 8.150 nan 0.000 0.443 80 L N 1.101 122.298 121.223 -0.043 0.000 2.629 80 L HA -0.001 4.339 4.340 -0.000 0.000 0.230 80 L C 2.354 179.212 176.870 -0.021 0.000 1.151 80 L CA 0.640 55.464 54.840 -0.027 0.000 0.924 80 L CB -0.580 41.448 42.059 -0.051 0.000 1.137 80 L HN 0.592 nan 8.230 nan 0.000 0.457 81 S N 1.391 117.073 115.700 -0.029 0.000 2.393 81 S HA -0.367 4.103 4.470 -0.000 0.000 0.235 81 S C 2.217 176.817 174.600 -0.001 0.000 1.061 81 S CA 1.521 59.708 58.200 -0.022 0.000 1.129 81 S CB -0.598 62.587 63.200 -0.026 0.000 1.011 81 S HN 0.446 nan 8.310 nan 0.000 0.436 82 A N 2.292 125.118 122.820 0.010 0.000 1.883 82 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 82 A C 2.443 180.063 177.584 0.061 0.000 1.186 82 A CA 1.753 53.808 52.037 0.029 0.000 0.624 82 A CB -1.006 18.012 19.000 0.030 0.000 0.822 82 A HN 0.571 nan 8.150 nan 0.000 0.444 83 L N -0.222 121.050 121.223 0.082 0.000 2.131 83 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 83 L C 2.724 179.710 176.870 0.193 0.000 1.092 83 L CA 1.389 56.331 54.840 0.170 0.000 0.759 83 L CB -0.597 41.544 42.059 0.137 0.000 0.903 83 L HN 0.338 nan 8.230 nan 0.000 0.435 84 S N -0.583 115.153 115.700 0.061 0.000 2.383 84 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 84 S C 1.575 176.183 174.600 0.013 0.000 1.026 84 S CA 0.998 59.194 58.200 -0.007 0.000 0.981 84 S CB -0.206 62.951 63.200 -0.072 0.000 0.818 84 S HN 0.444 nan 8.310 nan 0.000 0.472 85 D N 1.523 121.953 120.400 0.050 0.000 2.084 85 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 85 D C 2.056 178.410 176.300 0.089 0.000 0.990 85 D CA 0.784 54.836 54.000 0.088 0.000 0.826 85 D CB -0.271 40.563 40.800 0.056 0.000 0.971 85 D HN 0.178 nan 8.370 nan 0.000 0.453 86 L N 1.131 122.398 121.223 0.074 0.000 1.971 86 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 86 L C 2.185 179.055 176.870 -0.000 0.000 1.072 86 L CA 2.072 56.926 54.840 0.023 0.000 0.758 86 L CB -1.031 41.030 42.059 0.004 0.000 0.889 86 L HN 0.116 nan 8.230 nan 0.000 0.433 87 H N -0.413 118.702 119.070 0.076 0.000 2.326 87 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 87 H C 2.153 177.522 175.328 0.069 0.000 1.081 87 H CA 1.847 57.969 56.048 0.124 0.000 1.334 87 H CB -0.127 29.779 29.762 0.240 0.000 1.385 87 H HN 0.526 nan 8.280 nan 0.000 0.504 88 A N -0.400 122.391 122.820 -0.048 0.000 1.878 88 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 88 A C 1.797 179.199 177.584 -0.303 0.000 1.192 88 A CA 1.280 52.966 52.037 -0.585 0.000 0.619 88 A CB -0.536 17.855 19.000 -1.014 0.000 0.837 88 A HN 0.433 nan 8.150 nan 0.000 0.446 89 H N -0.822 118.165 119.070 -0.138 0.000 2.266 89 H HA 0.042 4.598 4.556 -0.000 0.000 0.309 89 H C 2.205 177.541 175.328 0.014 0.000 1.054 89 H CA 1.663 57.685 56.048 -0.043 0.000 1.328 89 H CB 0.036 29.771 29.762 -0.044 0.000 1.407 89 H HN 0.303 nan 8.280 nan 0.000 0.508 90 K N 0.522 121.024 120.400 0.170 0.000 2.057 90 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 90 K C 1.926 178.570 176.600 0.073 0.000 1.050 90 K CA 1.210 57.549 56.287 0.087 0.000 0.935 90 K CB 0.018 32.540 32.500 0.037 0.000 0.715 90 K HN 0.271 nan 8.250 nan 0.000 0.439 91 L N -0.091 121.181 121.223 0.082 0.000 2.253 91 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 91 L C 0.366 177.368 176.870 0.221 0.000 1.078 91 L CA 0.122 55.026 54.840 0.107 0.000 0.805 91 L CB 0.070 42.153 42.059 0.041 0.000 0.963 91 L HN 0.216 nan 8.230 nan 0.000 0.459 92 R N 0.629 121.290 120.500 0.269 0.000 3.209 92 R HA -0.115 4.225 4.340 -0.000 0.000 0.252 92 R C -0.741 175.850 176.300 0.484 0.000 0.958 92 R CA 0.064 56.408 56.100 0.407 0.000 0.651 92 R CB -2.428 28.031 30.300 0.265 0.000 1.142 92 R HN 0.081 nan 8.270 nan 0.000 0.441 93 V N 1.262 121.498 119.914 0.537 0.000 2.555 93 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 93 V C 1.155 177.489 176.094 0.400 0.000 1.044 93 V CA -0.387 62.124 62.300 0.351 0.000 1.026 93 V CB 1.411 33.258 31.823 0.039 0.000 0.981 93 V HN 0.167 nan 8.190 nan 0.000 0.480 94 D N 7.813 128.359 120.400 0.244 0.000 2.450 94 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 94 D C -1.127 175.297 176.300 0.207 0.000 1.162 94 D CA -1.655 52.419 54.000 0.124 0.000 0.879 94 D CB 1.769 42.638 40.800 0.115 0.000 1.163 94 D HN 0.261 nan 8.370 nan 0.000 0.472 95 P HA -0.213 nan 4.420 nan 0.000 0.217 95 P C 1.613 179.098 177.300 0.309 0.000 1.148 95 P CA 0.568 63.866 63.100 0.330 0.000 0.834 95 P CB 0.197 31.929 31.700 0.054 0.000 0.783 96 V N 0.507 120.488 119.914 0.112 0.000 2.392 96 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 96 V C 1.962 178.041 176.094 -0.025 0.000 1.059 96 V CA 2.238 64.554 62.300 0.027 0.000 1.051 96 V CB -1.510 30.303 31.823 -0.017 0.000 0.658 96 V HN 0.101 nan 8.190 nan 0.000 0.455 97 N N -0.684 117.971 118.700 -0.075 0.000 2.289 97 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 97 N C 1.579 176.901 175.510 -0.313 0.000 1.016 97 N CA 1.552 54.453 53.050 -0.248 0.000 0.872 97 N CB -0.257 37.997 38.487 -0.387 0.000 0.973 97 N HN 0.574 nan 8.380 nan 0.000 0.433 98 F N 1.267 121.172 119.950 -0.075 0.000 2.325 98 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 98 F C 2.171 177.931 175.800 -0.066 0.000 1.090 98 F CA 0.713 58.670 58.000 -0.072 0.000 1.392 98 F CB -0.009 38.947 39.000 -0.074 0.000 1.053 98 F HN -0.097 nan 8.300 nan 0.000 0.521 99 K N 0.244 120.690 120.400 0.076 0.000 2.155 99 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 99 K C 1.966 178.535 176.600 -0.052 0.000 1.052 99 K CA 0.935 57.228 56.287 0.009 0.000 0.948 99 K CB -0.233 32.249 32.500 -0.031 0.000 0.728 99 K HN 0.319 nan 8.250 nan 0.000 0.448 100 L N 0.599 121.724 121.223 -0.164 0.000 2.109 100 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 100 L C 2.386 179.242 176.870 -0.023 0.000 1.086 100 L CA 0.342 55.005 54.840 -0.296 0.000 0.760 100 L CB -0.440 41.251 42.059 -0.612 0.000 0.910 100 L HN 0.144 nan 8.230 nan 0.000 0.437 101 L N -0.101 121.098 121.223 -0.039 0.000 2.005 101 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 101 L C 2.598 179.503 176.870 0.058 0.000 1.072 101 L CA 1.842 56.678 54.840 -0.007 0.000 0.744 101 L CB -0.784 41.232 42.059 -0.072 0.000 0.895 101 L HN 0.068 nan 8.230 nan 0.000 0.433 102 S N -0.851 114.895 115.700 0.077 0.000 2.374 102 S HA -0.296 4.174 4.470 -0.000 0.000 0.227 102 S C 1.945 176.634 174.600 0.147 0.000 1.037 102 S CA 1.455 59.720 58.200 0.108 0.000 1.024 102 S CB -0.852 62.411 63.200 0.105 0.000 0.861 102 S HN 0.711 nan 8.310 nan 0.000 0.456 103 H N 0.457 119.567 119.070 0.067 0.000 2.290 103 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 103 H C 2.027 177.413 175.328 0.097 0.000 1.087 103 H CA 1.959 58.065 56.048 0.097 0.000 1.291 103 H CB -0.362 29.466 29.762 0.110 0.000 1.369 103 H HN 0.437 nan 8.280 nan 0.000 0.492 104 C N 0.655 119.958 119.300 0.006 0.000 2.435 104 C HA -0.086 4.374 4.460 -0.000 0.000 0.279 104 C C 2.921 177.861 174.990 -0.084 0.000 1.321 104 C CA 0.226 59.190 59.018 -0.091 0.000 1.752 104 C CB -1.139 26.618 27.740 0.029 0.000 1.959 104 C HN 0.478 nan 8.230 nan 0.000 0.500 105 L N 0.382 121.603 121.223 -0.003 0.000 2.017 105 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 105 L C 2.417 179.290 176.870 0.004 0.000 1.073 105 L CA 1.687 56.556 54.840 0.049 0.000 0.745 105 L CB -0.684 41.450 42.059 0.125 0.000 0.894 105 L HN 0.301 nan 8.230 nan 0.000 0.432 106 L N -2.037 119.180 121.223 -0.009 0.000 1.976 106 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 106 L C 2.433 179.111 176.870 -0.320 0.000 1.071 106 L CA 1.129 55.935 54.840 -0.057 0.000 0.746 106 L CB -0.636 41.463 42.059 0.065 0.000 0.890 106 L HN 0.043 nan 8.230 nan 0.000 0.432 107 V N -0.296 119.427 119.914 -0.319 0.000 2.370 107 V HA -0.354 3.766 4.120 -0.000 0.000 0.252 107 V C 2.531 178.426 176.094 -0.331 0.000 1.068 107 V CA 2.464 64.550 62.300 -0.358 0.000 1.061 107 V CB -0.879 30.718 31.823 -0.376 0.000 0.656 107 V HN 0.543 nan 8.190 nan 0.000 0.455 108 T N -0.106 114.297 114.554 -0.251 0.000 2.737 108 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 108 T C 1.877 176.398 174.700 -0.299 0.000 1.038 108 T CA 1.111 63.089 62.100 -0.204 0.000 1.144 108 T CB -0.288 68.497 68.868 -0.138 0.000 0.866 108 T HN 0.147 nan 8.240 nan 0.000 0.434 109 L N 1.512 122.531 121.223 -0.340 0.000 1.989 109 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 109 L C 2.858 179.373 176.870 -0.592 0.000 1.071 109 L CA 1.852 56.470 54.840 -0.370 0.000 0.749 109 L CB -1.594 40.354 42.059 -0.186 0.000 0.890 109 L HN 0.275 nan 8.230 nan 0.000 0.431 110 A N -0.949 121.246 122.820 -1.042 0.000 1.902 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 110 A C 2.383 179.675 177.584 -0.486 0.000 1.181 110 A CA 1.800 53.171 52.037 -1.110 0.000 0.623 110 A CB -0.821 17.507 19.000 -1.121 0.000 0.818 110 A HN 0.420 nan 8.150 nan 0.000 0.443 111 A N -1.977 120.595 122.820 -0.414 0.000 2.119 111 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 111 A C 1.867 179.149 177.584 -0.503 0.000 1.153 111 A CA 1.367 53.174 52.037 -0.383 0.000 0.692 111 A CB -0.594 18.186 19.000 -0.366 0.000 0.799 111 A HN 0.726 nan 8.150 nan 0.000 0.458 112 H N -1.803 117.037 119.070 -0.383 0.000 2.788 112 H HA 0.290 4.846 4.556 -0.000 0.000 0.262 112 H C -0.355 174.837 175.328 -0.226 0.000 0.968 112 H CA 0.284 56.118 56.048 -0.357 0.000 1.218 112 H CB 0.484 29.855 29.762 -0.651 0.000 1.443 112 H HN 0.354 nan 8.280 nan 0.000 0.478 113 L N 1.800 122.969 121.223 -0.090 0.000 2.556 113 L HA 0.306 4.646 4.340 -0.000 0.000 0.243 113 L C -2.220 174.672 176.870 0.036 0.000 1.331 113 L CA -1.471 53.364 54.840 -0.007 0.000 0.927 113 L CB 1.630 43.711 42.059 0.037 0.000 1.219 113 L HN -0.142 nan 8.230 nan 0.000 0.490 114 P HA -0.105 nan 4.420 nan 0.000 0.221 114 P C 1.577 178.923 177.300 0.076 0.000 1.150 114 P CA 1.011 64.138 63.100 0.045 0.000 0.800 114 P CB 0.455 32.153 31.700 -0.002 0.000 0.787 115 A N 0.830 123.683 122.820 0.055 0.000 1.841 115 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 115 A C 1.983 179.611 177.584 0.072 0.000 1.195 115 A CA 1.507 53.575 52.037 0.052 0.000 0.611 115 A CB -1.008 18.013 19.000 0.036 0.000 0.835 115 A HN 0.098 nan 8.150 nan 0.000 0.443 116 E N -0.928 119.328 120.200 0.094 0.000 2.435 116 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 116 E C 0.154 176.850 176.600 0.160 0.000 1.029 116 E CA -0.021 56.444 56.400 0.108 0.000 0.865 116 E CB -0.345 29.424 29.700 0.115 0.000 0.833 116 E HN 0.527 nan 8.360 nan 0.000 0.510 117 F N 3.921 123.882 119.950 0.018 0.000 2.666 117 F HA 0.051 4.578 4.527 -0.000 0.000 0.362 117 F C 0.518 176.344 175.800 0.044 0.000 1.190 117 F CA -0.480 57.532 58.000 0.021 0.000 1.328 117 F CB -0.483 38.506 39.000 -0.018 0.000 1.682 117 F HN -0.245 nan 8.300 nan 0.000 0.623 118 T N 0.522 115.023 114.554 -0.088 0.000 2.868 118 T HA 0.222 4.572 4.350 -0.000 0.000 0.292 118 T C -1.559 173.021 174.700 -0.201 0.000 1.028 118 T CA -1.638 60.404 62.100 -0.098 0.000 1.059 118 T CB 1.281 70.126 68.868 -0.038 0.000 0.991 118 T HN 0.101 nan 8.240 nan 0.000 0.531 119 P HA -0.046 nan 4.420 nan 0.000 0.217 119 P C 1.395 178.620 177.300 -0.125 0.000 1.148 119 P CA 1.404 64.438 63.100 -0.111 0.000 0.828 119 P CB -0.249 31.412 31.700 -0.065 0.000 0.783 120 A N -1.024 121.740 122.820 -0.093 0.000 1.975 120 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 120 A C 2.222 179.768 177.584 -0.063 0.000 1.170 120 A CA 1.122 53.118 52.037 -0.069 0.000 0.656 120 A CB -1.276 17.698 19.000 -0.043 0.000 0.821 120 A HN 0.038 nan 8.150 nan 0.000 0.449 121 V N -0.568 119.295 119.914 -0.085 0.000 2.488 121 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 121 V C 2.341 178.390 176.094 -0.076 0.000 1.046 121 V CA 1.964 64.228 62.300 -0.061 0.000 1.053 121 V CB -1.086 30.712 31.823 -0.041 0.000 0.679 121 V HN 0.856 nan 8.190 nan 0.000 0.458 122 H N 0.612 119.427 119.070 -0.426 0.000 2.352 122 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 122 H C 2.225 177.466 175.328 -0.144 0.000 1.097 122 H CA 1.504 57.225 56.048 -0.544 0.000 1.311 122 H CB 0.128 29.435 29.762 -0.759 0.000 1.377 122 H HN 0.413 nan 8.280 nan 0.000 0.504 123 A N -0.060 122.750 122.820 -0.017 0.000 1.898 123 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 123 A C 2.554 180.164 177.584 0.043 0.000 1.181 123 A CA 1.585 53.595 52.037 -0.045 0.000 0.620 123 A CB -0.590 18.352 19.000 -0.097 0.000 0.819 123 A HN 0.474 nan 8.150 nan 0.000 0.442 124 S N -0.485 115.243 115.700 0.046 0.000 2.406 124 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 124 S C 1.731 176.412 174.600 0.136 0.000 1.020 124 S CA 0.959 59.200 58.200 0.068 0.000 0.965 124 S CB -0.252 62.966 63.200 0.030 0.000 0.798 124 S HN 0.343 nan 8.310 nan 0.000 0.488 125 L N 2.263 123.587 121.223 0.168 0.000 2.005 125 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 125 L C 2.308 179.360 176.870 0.303 0.000 1.072 125 L CA 1.690 56.687 54.840 0.260 0.000 0.744 125 L CB -0.986 41.258 42.059 0.307 0.000 0.895 125 L HN 0.297 nan 8.230 nan 0.000 0.433 126 D N -0.228 120.330 120.400 0.263 0.000 2.104 126 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 126 D C 1.954 178.337 176.300 0.138 0.000 0.994 126 D CA 1.389 55.517 54.000 0.213 0.000 0.830 126 D CB 0.307 41.237 40.800 0.216 0.000 0.959 126 D HN 0.307 nan 8.370 nan 0.000 0.452 127 K N -0.320 120.155 120.400 0.125 0.000 2.026 127 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 127 K C 2.220 178.873 176.600 0.089 0.000 1.048 127 K CA 1.320 57.657 56.287 0.084 0.000 0.929 127 K CB -0.534 32.009 32.500 0.071 0.000 0.713 127 K HN 0.194 nan 8.250 nan 0.000 0.439 128 F N 1.867 121.813 119.950 -0.007 0.000 2.095 128 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 128 F C 1.706 177.480 175.800 -0.043 0.000 1.104 128 F CA 1.375 59.353 58.000 -0.037 0.000 1.232 128 F CB -0.245 38.719 39.000 -0.060 0.000 0.987 128 F HN -0.101 nan 8.300 nan 0.000 0.475 129 L N 0.158 121.251 121.223 -0.215 0.000 2.131 129 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 129 L C 2.765 179.506 176.870 -0.214 0.000 1.092 129 L CA 1.061 55.731 54.840 -0.283 0.000 0.759 129 L CB -1.093 40.973 42.059 0.012 0.000 0.903 129 L HN 0.368 nan 8.230 nan 0.000 0.435 130 A N -0.723 122.023 122.820 -0.124 0.000 1.968 130 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 130 A C 2.459 179.952 177.584 -0.151 0.000 1.169 130 A CA 1.543 53.523 52.037 -0.095 0.000 0.638 130 A CB -0.275 18.701 19.000 -0.039 0.000 0.812 130 A HN 0.398 nan 8.150 nan 0.000 0.446 131 S N -0.086 115.498 115.700 -0.195 0.000 2.345 131 S HA -0.124 4.346 4.470 -0.000 0.000 0.220 131 S C 1.864 176.311 174.600 -0.255 0.000 1.031 131 S CA 1.325 59.408 58.200 -0.196 0.000 0.996 131 S CB -0.691 62.404 63.200 -0.175 0.000 0.882 131 S HN 0.301 nan 8.310 nan 0.000 0.445 132 V N 2.083 121.767 119.914 -0.384 0.000 2.282 132 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 132 V C 2.593 178.511 176.094 -0.295 0.000 1.057 132 V CA 2.110 64.189 62.300 -0.369 0.000 1.032 132 V CB -0.997 30.520 31.823 -0.511 0.000 0.645 132 V HN 0.446 nan 8.190 nan 0.000 0.447 133 S N -0.931 114.605 115.700 -0.274 0.000 2.370 133 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 133 S C 2.086 176.431 174.600 -0.425 0.000 1.033 133 S CA 2.019 60.016 58.200 -0.339 0.000 1.011 133 S CB -0.426 62.676 63.200 -0.164 0.000 0.852 133 S HN 0.670 nan 8.310 nan 0.000 0.457 134 T N 1.659 116.051 114.554 -0.270 0.000 2.788 134 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 134 T C 1.838 176.408 174.700 -0.215 0.000 1.044 134 T CA 1.073 63.046 62.100 -0.212 0.000 1.139 134 T CB -0.234 68.551 68.868 -0.138 0.000 0.867 134 T HN 0.159 nan 8.240 nan 0.000 0.454 135 V N 1.529 121.312 119.914 -0.218 0.000 2.323 135 V HA -0.011 4.109 4.120 -0.000 0.000 0.244 135 V C 2.335 178.293 176.094 -0.226 0.000 1.041 135 V CA 1.149 63.338 62.300 -0.184 0.000 1.025 135 V CB -0.449 31.283 31.823 -0.151 0.000 0.656 135 V HN 0.463 nan 8.190 nan 0.000 0.451 136 L N 0.830 121.867 121.223 -0.310 0.000 2.549 136 L HA -0.064 4.276 4.340 -0.000 0.000 0.229 136 L C 1.811 178.409 176.870 -0.453 0.000 1.158 136 L CA 1.890 56.515 54.840 -0.359 0.000 0.842 136 L CB -1.104 40.700 42.059 -0.424 0.000 0.952 136 L HN 0.615 nan 8.230 nan 0.000 0.452 137 T N -6.325 107.962 114.554 -0.446 0.000 3.058 137 T HA 0.024 4.374 4.350 -0.000 0.000 0.278 137 T C 1.605 176.196 174.700 -0.181 0.000 0.974 137 T CA 0.440 62.353 62.100 -0.310 0.000 0.893 137 T CB 0.253 69.004 68.868 -0.196 0.000 1.138 137 T HN 0.244 nan 8.240 nan 0.000 0.529 138 S N 1.645 117.221 115.700 -0.206 0.000 2.469 138 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 138 S C 1.770 176.284 174.600 -0.144 0.000 0.998 138 S CA 0.699 58.818 58.200 -0.135 0.000 0.957 138 S CB -0.379 62.747 63.200 -0.123 0.000 0.764 138 S HN 0.475 nan 8.310 nan 0.000 0.514 139 K N -0.582 119.662 120.400 -0.260 0.000 2.432 139 K HA 0.112 4.432 4.320 -0.000 0.000 0.196 139 K C 0.939 177.379 176.600 -0.267 0.000 1.038 139 K CA 0.492 56.615 56.287 -0.272 0.000 0.986 139 K CB -0.127 32.174 32.500 -0.331 0.000 0.782 139 K HN 0.441 nan 8.250 nan 0.000 0.485 140 Y N 0.346 120.574 120.300 -0.119 0.000 2.365 140 Y HA 0.076 4.626 4.550 -0.000 0.000 0.293 140 Y C 0.771 176.625 175.900 -0.077 0.000 1.119 140 Y CA 0.363 58.404 58.100 -0.100 0.000 1.203 140 Y CB 0.064 38.479 38.460 -0.075 0.000 1.026 140 Y HN -0.106 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.546 120.500 0.077 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.114 56.100 0.024 0.000 0.921 141 R CB 0.000 30.301 30.300 0.002 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535