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 1qsh_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 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 L N 3.206 124.446 121.223 0.027 0.000 2.315 2 L HA 0.531 4.871 4.340 0.000 0.000 0.283 2 L C 1.103 177.988 176.870 0.025 0.000 1.089 2 L CA 0.621 55.486 54.840 0.041 0.000 0.833 2 L CB 1.490 43.594 42.059 0.074 0.000 1.170 2 L HN 0.574 nan 8.230 nan 0.000 0.442 3 S N 3.415 119.125 115.700 0.017 0.000 2.617 3 S HA 0.277 4.747 4.470 0.000 0.000 0.259 3 S C -1.804 172.801 174.600 0.007 0.000 1.301 3 S CA -1.081 57.124 58.200 0.009 0.000 0.984 3 S CB 0.703 63.906 63.200 0.004 0.000 0.954 3 S HN 0.386 nan 8.310 nan 0.000 0.572 4 P HA -0.015 nan 4.420 nan 0.000 0.216 4 P C 1.511 178.810 177.300 -0.003 0.000 1.150 4 P CA 1.847 64.947 63.100 0.000 0.000 0.837 4 P CB -0.282 31.418 31.700 -0.001 0.000 0.786 5 A N -0.227 122.591 122.820 -0.002 0.000 1.898 5 A HA -0.193 4.128 4.320 0.000 0.000 0.216 5 A C 2.022 179.603 177.584 -0.005 0.000 1.181 5 A CA 1.825 53.859 52.037 -0.005 0.000 0.620 5 A CB -1.332 17.665 19.000 -0.006 0.000 0.819 5 A HN 0.075 nan 8.150 nan 0.000 0.442 6 D N -0.022 120.379 120.400 0.001 0.000 2.117 6 D HA -0.132 4.509 4.640 0.000 0.000 0.197 6 D C 1.909 178.203 176.300 -0.009 0.000 0.987 6 D CA 1.379 55.383 54.000 0.006 0.000 0.829 6 D CB -0.248 40.568 40.800 0.027 0.000 0.961 6 D HN 0.480 nan 8.370 nan 0.000 0.460 7 K N 0.060 120.455 120.400 -0.009 0.000 2.057 7 K HA -0.083 4.237 4.320 0.000 0.000 0.207 7 K C 2.193 178.767 176.600 -0.044 0.000 1.049 7 K CA 1.309 57.578 56.287 -0.030 0.000 0.931 7 K CB -0.172 32.320 32.500 -0.014 0.000 0.714 7 K HN 0.068 nan 8.250 nan 0.000 0.440 8 T N 1.425 115.965 114.554 -0.023 0.000 2.746 8 T HA -0.102 4.248 4.350 0.000 0.000 0.267 8 T C 1.569 176.259 174.700 -0.018 0.000 1.039 8 T CA 1.329 63.418 62.100 -0.018 0.000 1.142 8 T CB -0.259 68.603 68.868 -0.009 0.000 0.866 8 T HN 0.190 nan 8.240 nan 0.000 0.444 9 N N 0.928 119.618 118.700 -0.017 0.000 2.120 9 N HA -0.055 4.685 4.740 0.000 0.000 0.188 9 N C 1.993 177.495 175.510 -0.013 0.000 1.024 9 N CA 0.728 53.772 53.050 -0.009 0.000 0.852 9 N CB -0.770 37.712 38.487 -0.009 0.000 1.003 9 N HN 0.205 nan 8.380 nan 0.000 0.424 10 V N 1.777 121.652 119.914 -0.065 0.000 2.295 10 V HA -0.199 3.921 4.120 0.000 0.000 0.246 10 V C 2.149 178.187 176.094 -0.093 0.000 1.049 10 V CA 1.519 63.726 62.300 -0.155 0.000 1.024 10 V CB -0.352 31.224 31.823 -0.411 0.000 0.648 10 V HN 0.327 nan 8.190 nan 0.000 0.447 11 K N 0.251 120.606 120.400 -0.074 0.000 2.097 11 K HA -0.092 4.229 4.320 0.000 0.000 0.205 11 K C 2.311 178.941 176.600 0.050 0.000 1.050 11 K CA 1.382 57.666 56.287 -0.006 0.000 0.938 11 K CB -0.390 32.098 32.500 -0.020 0.000 0.718 11 K HN 0.474 nan 8.250 nan 0.000 0.442 12 A N 1.806 124.645 122.820 0.032 0.000 1.858 12 A HA -0.118 4.202 4.320 0.000 0.000 0.216 12 A C 2.432 180.057 177.584 0.068 0.000 1.190 12 A CA 1.905 53.967 52.037 0.041 0.000 0.617 12 A CB -0.740 18.277 19.000 0.028 0.000 0.827 12 A HN 0.320 nan 8.150 nan 0.000 0.443 13 A N -1.764 121.112 122.820 0.092 0.000 1.873 13 A HA -0.177 4.144 4.320 0.000 0.000 0.215 13 A C 2.159 179.840 177.584 0.162 0.000 1.186 13 A CA 1.302 53.420 52.037 0.134 0.000 0.616 13 A CB -0.914 18.189 19.000 0.171 0.000 0.823 13 A HN 0.816 nan 8.150 nan 0.000 0.442 14 W N 0.715 122.008 121.300 -0.011 0.000 2.425 14 W HA -0.114 4.546 4.660 0.000 0.000 0.277 14 W C 2.074 178.596 176.519 0.005 0.000 1.231 14 W CA 1.259 58.600 57.345 -0.006 0.000 1.248 14 W CB -0.241 29.178 29.460 -0.068 0.000 1.117 14 W HN 0.417 nan 8.180 nan 0.000 0.568 15 G N 0.402 109.255 108.800 0.087 0.000 2.402 15 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 15 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 15 G C 1.616 176.492 174.900 -0.040 0.000 1.162 15 G CA 0.649 45.759 45.100 0.016 0.000 0.777 15 G HN 0.019 nan 8.290 nan 0.000 0.539 16 K N 0.385 120.776 120.400 -0.016 0.000 2.288 16 K HA 0.065 4.385 4.320 0.000 0.000 0.201 16 K C 2.548 179.134 176.600 -0.024 0.000 1.048 16 K CA 0.373 56.659 56.287 -0.001 0.000 0.956 16 K CB -0.203 32.318 32.500 0.036 0.000 0.746 16 K HN 0.259 nan 8.250 nan 0.000 0.461 17 V N 0.294 120.121 119.914 -0.145 0.000 2.307 17 V HA -0.164 3.956 4.120 0.000 0.000 0.245 17 V C 1.809 177.722 176.094 -0.302 0.000 1.045 17 V CA 1.589 63.734 62.300 -0.258 0.000 1.024 17 V CB -0.930 30.501 31.823 -0.654 0.000 0.651 17 V HN 0.645 nan 8.190 nan 0.000 0.449 18 G N 0.358 108.958 108.800 -0.334 0.000 2.672 18 G HA2 -0.402 3.559 3.960 0.000 0.000 0.324 18 G HA3 -0.402 3.559 3.960 0.000 0.000 0.324 18 G C 1.219 175.918 174.900 -0.334 0.000 1.286 18 G CA 0.957 45.896 45.100 -0.268 0.000 1.004 18 G HN 1.119 nan 8.290 nan 0.000 0.548 19 A N -1.264 121.332 122.820 -0.374 0.000 2.121 19 A HA 0.071 4.391 4.320 0.000 0.000 0.218 19 A C 1.838 179.109 177.584 -0.521 0.000 1.154 19 A CA 2.053 53.844 52.037 -0.410 0.000 0.679 19 A CB -0.526 18.224 19.000 -0.416 0.000 0.795 19 A HN 0.731 nan 8.150 nan 0.000 0.458 20 H N -0.686 118.102 119.070 -0.470 0.000 2.551 20 H HA 0.223 4.779 4.556 0.000 0.000 0.266 20 H C 2.334 177.091 175.328 -0.951 0.000 0.977 20 H CA 0.641 56.225 56.048 -0.774 0.000 1.163 20 H CB -0.289 28.740 29.762 -1.222 0.000 1.381 20 H HN 0.552 nan 8.280 nan 0.000 0.581 21 A N 1.186 123.665 122.820 -0.568 0.000 1.884 21 A HA -0.211 4.109 4.320 0.000 0.000 0.219 21 A C 2.824 180.298 177.584 -0.183 0.000 1.197 21 A CA 1.994 53.786 52.037 -0.407 0.000 0.637 21 A CB -1.268 17.564 19.000 -0.281 0.000 0.827 21 A HN 0.469 nan 8.150 nan 0.000 0.450 22 G N -0.957 107.762 108.800 -0.136 0.000 2.440 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 22 G C 1.503 176.380 174.900 -0.037 0.000 1.154 22 G CA 1.151 46.222 45.100 -0.049 0.000 0.767 22 G HN 0.704 nan 8.290 nan 0.000 0.552 23 E N -0.370 119.769 120.200 -0.102 0.000 2.077 23 E HA -0.142 4.209 4.350 0.000 0.000 0.193 23 E C 2.096 178.767 176.600 0.117 0.000 0.989 23 E CA 0.767 57.158 56.400 -0.016 0.000 0.800 23 E CB -0.297 29.377 29.700 -0.045 0.000 0.746 23 E HN 0.739 nan 8.360 nan 0.000 0.452 24 Y N -0.412 119.819 120.300 -0.116 0.000 2.242 24 Y HA -0.092 4.458 4.550 0.001 0.000 0.291 24 Y C 2.550 178.434 175.900 -0.026 0.000 1.137 24 Y CA 0.116 58.140 58.100 -0.128 0.000 1.181 24 Y CB -0.234 38.105 38.460 -0.201 0.000 0.989 24 Y HN 0.216 nan 8.280 nan 0.000 0.527 25 G N 0.271 109.169 108.800 0.163 0.000 2.421 25 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 25 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 25 G C 1.857 176.804 174.900 0.079 0.000 1.171 25 G CA 0.958 46.132 45.100 0.123 0.000 0.775 25 G HN 0.437 nan 8.290 nan 0.000 0.543 26 A N 0.690 123.557 122.820 0.078 0.000 1.902 26 A HA -0.061 4.259 4.320 0.000 0.000 0.217 26 A C 2.167 179.793 177.584 0.069 0.000 1.181 26 A CA 2.065 54.147 52.037 0.075 0.000 0.623 26 A CB -0.483 18.555 19.000 0.064 0.000 0.818 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 E N -0.178 120.073 120.200 0.084 0.000 2.106 27 E HA -0.100 4.251 4.350 0.000 0.000 0.192 27 E C 2.085 178.703 176.600 0.030 0.000 0.984 27 E CA 0.947 57.394 56.400 0.079 0.000 0.806 27 E CB -0.242 29.524 29.700 0.111 0.000 0.750 27 E HN 0.535 nan 8.360 nan 0.000 0.458 28 A N 1.007 123.838 122.820 0.018 0.000 1.930 28 A HA -0.121 4.199 4.320 0.000 0.000 0.217 28 A C 2.174 179.698 177.584 -0.101 0.000 1.175 28 A CA 0.928 52.951 52.037 -0.023 0.000 0.627 28 A CB -0.540 18.468 19.000 0.014 0.000 0.815 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 L N -0.928 120.216 121.223 -0.131 0.000 2.046 29 L HA -0.201 4.140 4.340 0.000 0.000 0.208 29 L C 2.655 179.227 176.870 -0.498 0.000 1.077 29 L CA 1.849 56.446 54.840 -0.405 0.000 0.747 29 L CB -0.488 41.440 42.059 -0.219 0.000 0.896 29 L HN 0.598 nan 8.230 nan 0.000 0.432 30 E N 0.412 120.560 120.200 -0.087 0.000 2.085 30 E HA -0.246 4.104 4.350 0.000 0.000 0.194 30 E C 2.332 178.949 176.600 0.027 0.000 0.994 30 E CA 1.195 57.646 56.400 0.086 0.000 0.801 30 E CB 0.108 29.896 29.700 0.147 0.000 0.743 30 E HN 0.342 nan 8.360 nan 0.000 0.453 31 R N -0.067 120.415 120.500 -0.029 0.000 2.081 31 R HA -0.119 4.221 4.340 0.000 0.000 0.235 31 R C 2.554 178.835 176.300 -0.031 0.000 1.131 31 R CA 1.704 57.785 56.100 -0.031 0.000 0.960 31 R CB -0.343 29.932 30.300 -0.042 0.000 0.856 31 R HN 0.339 nan 8.270 nan 0.000 0.436 32 M N 0.116 119.668 119.600 -0.080 0.000 2.067 32 M HA -0.174 4.306 4.480 0.000 0.000 0.260 32 M C 1.441 177.768 176.300 0.044 0.000 1.069 32 M CA 1.819 57.118 55.300 -0.000 0.000 1.117 32 M CB -0.056 32.421 32.600 -0.206 0.000 1.334 32 M HN 0.015 nan 8.290 nan 0.000 0.407 33 F N 0.713 120.709 119.950 0.076 0.000 2.126 33 F HA -0.197 4.330 4.527 0.000 0.000 0.299 33 F C 2.121 177.940 175.800 0.032 0.000 1.096 33 F CA 1.299 59.330 58.000 0.051 0.000 1.255 33 F CB -1.193 37.808 39.000 0.003 0.000 0.997 33 F HN 0.161 nan 8.300 nan 0.000 0.479 34 L N -1.302 120.021 121.223 0.166 0.000 2.072 34 L HA -0.153 4.187 4.340 0.000 0.000 0.205 34 L C 2.426 179.263 176.870 -0.056 0.000 1.079 34 L CA 1.264 56.136 54.840 0.053 0.000 0.752 34 L CB -0.830 41.245 42.059 0.026 0.000 0.906 34 L HN 0.032 nan 8.230 nan 0.000 0.436 35 S N -0.766 114.825 115.700 -0.181 0.000 2.387 35 S HA 0.017 4.488 4.470 0.000 0.000 0.226 35 S C 0.496 174.672 174.600 -0.707 0.000 1.026 35 S CA 0.924 58.795 58.200 -0.548 0.000 0.972 35 S CB -0.029 62.616 63.200 -0.925 0.000 0.814 35 S HN 0.206 nan 8.310 nan 0.000 0.477 36 F N 0.902 120.902 119.950 0.084 0.000 2.564 36 F HA 0.385 4.912 4.527 -0.000 0.000 0.361 36 F C -2.265 173.613 175.800 0.130 0.000 1.161 36 F CA -2.196 55.859 58.000 0.092 0.000 1.198 36 F CB 1.303 40.352 39.000 0.083 0.000 1.424 36 F HN -0.037 nan 8.300 nan 0.000 0.517 37 P HA -0.182 nan 4.420 nan 0.000 0.221 37 P C 1.805 179.229 177.300 0.206 0.000 1.145 37 P CA 1.567 64.783 63.100 0.193 0.000 0.795 37 P CB -0.140 31.628 31.700 0.114 0.000 0.775 38 T N -3.654 111.028 114.554 0.213 0.000 2.881 38 T HA -0.163 4.187 4.350 0.000 0.000 0.270 38 T C 1.730 176.573 174.700 0.238 0.000 1.068 38 T CA 1.896 64.102 62.100 0.176 0.000 1.131 38 T CB -1.774 67.184 68.868 0.150 0.000 0.871 38 T HN 0.246 nan 8.240 nan 0.000 0.479 39 T N 0.268 115.029 114.554 0.345 0.000 2.929 39 T HA -0.025 4.325 4.350 0.000 0.000 0.271 39 T C 1.782 176.836 174.700 0.590 0.000 1.085 39 T CA 0.954 63.350 62.100 0.494 0.000 1.125 39 T CB -0.541 68.577 68.868 0.418 0.000 0.874 39 T HN 0.486 nan 8.240 nan 0.000 0.494 40 K N 1.444 122.089 120.400 0.408 0.000 2.280 40 K HA -0.058 4.262 4.320 0.000 0.000 0.202 40 K C 2.600 179.291 176.600 0.153 0.000 1.047 40 K CA 1.564 57.976 56.287 0.208 0.000 0.942 40 K CB -0.554 31.969 32.500 0.039 0.000 0.739 40 K HN 0.702 nan 8.250 nan 0.000 0.457 41 T N -1.666 112.929 114.554 0.068 0.000 2.929 41 T HA -0.179 4.171 4.350 0.000 0.000 0.271 41 T C 1.465 176.016 174.700 -0.248 0.000 1.085 41 T CA 0.977 62.994 62.100 -0.139 0.000 1.125 41 T CB -0.351 68.353 68.868 -0.273 0.000 0.874 41 T HN 0.204 nan 8.240 nan 0.000 0.494 42 Y N 0.041 120.370 120.300 0.048 0.000 2.546 42 Y HA 0.396 4.946 4.550 0.000 0.000 0.287 42 Y C 0.496 176.133 175.900 -0.438 0.000 1.158 42 Y CA -0.670 57.317 58.100 -0.188 0.000 1.307 42 Y CB 0.019 38.316 38.460 -0.270 0.000 1.036 42 Y HN 0.247 nan 8.280 nan 0.000 0.532 43 F N 0.414 120.340 119.950 -0.041 0.000 2.679 43 F HA 0.351 4.878 4.527 0.000 0.000 0.354 43 F C -1.806 173.890 175.800 -0.175 0.000 1.423 43 F CA -2.450 55.357 58.000 -0.321 0.000 1.141 43 F CB 0.558 39.141 39.000 -0.695 0.000 1.168 43 F HN -0.118 nan 8.300 nan 0.000 0.530 44 P HA -0.163 nan 4.420 nan 0.000 0.226 44 P C 1.009 178.427 177.300 0.196 0.000 1.153 44 P CA 1.477 64.656 63.100 0.132 0.000 0.777 44 P CB -0.110 31.640 31.700 0.084 0.000 0.794 45 H N -2.875 116.255 119.070 0.099 0.000 2.551 45 H HA 0.275 4.831 4.556 0.000 0.000 0.271 45 H C 0.331 175.864 175.328 0.342 0.000 0.984 45 H CA -0.685 55.466 56.048 0.173 0.000 1.164 45 H CB -0.961 28.898 29.762 0.161 0.000 1.437 45 H HN 0.124 nan 8.280 nan 0.000 0.550 46 F N 1.416 121.211 119.950 -0.258 0.000 2.440 46 F HA 0.216 4.744 4.527 0.000 0.000 0.328 46 F C 0.446 176.165 175.800 -0.134 0.000 1.070 46 F CA -1.367 56.505 58.000 -0.213 0.000 1.011 46 F CB 1.679 40.524 39.000 -0.258 0.000 1.226 46 F HN -0.046 nan 8.300 nan 0.000 0.491 47 D N 3.141 123.539 120.400 -0.003 0.000 2.347 47 D HA 0.183 4.824 4.640 0.000 0.000 0.235 47 D C 0.091 176.368 176.300 -0.038 0.000 1.149 47 D CA 0.082 54.062 54.000 -0.033 0.000 0.850 47 D CB 0.859 41.622 40.800 -0.062 0.000 1.061 47 D HN 0.460 nan 8.370 nan 0.000 0.487 48 L N 2.815 124.005 121.223 -0.055 0.000 2.653 48 L HA 0.087 4.427 4.340 0.000 0.000 0.231 48 L C 1.076 177.937 176.870 -0.016 0.000 1.153 48 L CA -0.310 54.470 54.840 -0.101 0.000 0.933 48 L CB -0.247 41.626 42.059 -0.309 0.000 1.175 48 L HN 0.301 nan 8.230 nan 0.000 0.473 49 S N -1.558 114.143 115.700 0.000 0.000 2.584 49 S HA -0.001 4.469 4.470 0.000 0.000 0.270 49 S C 0.272 174.914 174.600 0.070 0.000 1.346 49 S CA -0.510 57.715 58.200 0.041 0.000 1.018 49 S CB 0.505 63.723 63.200 0.029 0.000 0.899 49 S HN 0.296 nan 8.310 nan 0.000 0.542 50 H N 0.877 119.962 119.070 0.024 0.000 3.034 50 H HA 0.208 4.764 4.556 0.000 0.000 0.324 50 H C 1.613 176.955 175.328 0.023 0.000 1.015 50 H CA 1.645 57.713 56.048 0.032 0.000 1.429 50 H CB -0.134 29.643 29.762 0.026 0.000 1.429 50 H HN 1.201 nan 8.280 nan 0.000 0.585 51 G N 3.404 111.884 108.800 -0.532 0.000 2.199 51 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 51 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 51 G C 0.484 175.287 174.900 -0.161 0.000 0.982 51 G CA 0.531 45.405 45.100 -0.376 0.000 0.632 51 G HN 0.835 nan 8.290 nan 0.000 0.529 52 S N 0.677 116.314 115.700 -0.106 0.000 2.626 52 S HA 0.396 4.866 4.470 0.000 0.000 0.303 52 S C 1.919 176.467 174.600 -0.087 0.000 1.256 52 S CA 0.818 58.969 58.200 -0.081 0.000 1.069 52 S CB 0.689 63.849 63.200 -0.066 0.000 0.807 52 S HN 1.731 nan 8.310 nan 0.000 0.500 53 A N 4.845 127.608 122.820 -0.095 0.000 2.019 53 A HA -0.111 4.209 4.320 0.000 0.000 0.219 53 A C 2.126 179.638 177.584 -0.120 0.000 1.164 53 A CA 1.557 53.542 52.037 -0.087 0.000 0.644 53 A CB -0.479 18.475 19.000 -0.077 0.000 0.805 53 A HN 0.955 nan 8.150 nan 0.000 0.449 54 Q N -0.643 119.023 119.800 -0.223 0.000 2.119 54 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 54 Q C 2.069 177.907 176.000 -0.270 0.000 0.972 54 Q CA 1.486 57.016 55.803 -0.456 0.000 0.847 54 Q CB -0.263 27.901 28.738 -0.957 0.000 0.903 54 Q HN 0.499 nan 8.270 nan 0.000 0.433 55 V N 0.940 120.810 119.914 -0.074 0.000 2.358 55 V HA -0.227 3.893 4.120 0.000 0.000 0.246 55 V C 1.870 178.061 176.094 0.161 0.000 1.047 55 V CA 1.535 63.945 62.300 0.183 0.000 1.035 55 V CB -0.320 31.615 31.823 0.187 0.000 0.658 55 V HN 0.186 nan 8.190 nan 0.000 0.452 56 K N 1.207 121.641 120.400 0.057 0.000 2.032 56 K HA -0.083 4.237 4.320 0.000 0.000 0.209 56 K C 2.164 178.802 176.600 0.064 0.000 1.048 56 K CA 1.549 57.861 56.287 0.042 0.000 0.927 56 K CB -1.389 31.109 32.500 -0.003 0.000 0.712 56 K HN 0.469 nan 8.250 nan 0.000 0.441 57 G N -0.239 108.598 108.800 0.062 0.000 2.421 57 G HA2 -0.314 3.647 3.960 0.000 0.000 0.216 57 G HA3 -0.314 3.647 3.960 0.000 0.000 0.216 57 G C 1.595 176.599 174.900 0.173 0.000 1.171 57 G CA 1.215 46.366 45.100 0.086 0.000 0.775 57 G HN 0.409 nan 8.290 nan 0.000 0.543 58 H N 0.826 119.999 119.070 0.172 0.000 2.353 58 H HA 0.007 4.563 4.556 0.000 0.000 0.300 58 H C 2.727 178.177 175.328 0.203 0.000 1.090 58 H CA 1.845 58.060 56.048 0.279 0.000 1.327 58 H CB -0.644 29.422 29.762 0.505 0.000 1.383 58 H HN 0.231 nan 8.280 nan 0.000 0.508 59 G N 0.150 109.022 108.800 0.119 0.000 2.440 59 G HA2 -0.367 3.594 3.960 0.000 0.000 0.218 59 G HA3 -0.367 3.594 3.960 0.000 0.000 0.218 59 G C 1.780 176.694 174.900 0.022 0.000 1.154 59 G CA 1.133 46.256 45.100 0.039 0.000 0.767 59 G HN 0.445 nan 8.290 nan 0.000 0.552 60 K N 0.603 121.026 120.400 0.039 0.000 2.057 60 K HA -0.011 4.309 4.320 0.000 0.000 0.207 60 K C 2.411 179.037 176.600 0.044 0.000 1.049 60 K CA 1.425 57.735 56.287 0.039 0.000 0.931 60 K CB -0.180 32.342 32.500 0.036 0.000 0.714 60 K HN 0.269 nan 8.250 nan 0.000 0.440 61 K N -0.192 120.226 120.400 0.030 0.000 2.057 61 K HA -0.077 4.243 4.320 0.000 0.000 0.206 61 K C 1.974 178.580 176.600 0.010 0.000 1.050 61 K CA 1.395 57.704 56.287 0.036 0.000 0.935 61 K CB -0.127 32.414 32.500 0.068 0.000 0.715 61 K HN -0.053 nan 8.250 nan 0.000 0.439 62 V N 1.463 121.329 119.914 -0.079 0.000 2.255 62 V HA -0.304 3.816 4.120 0.000 0.000 0.247 62 V C 2.346 178.486 176.094 0.077 0.000 1.051 62 V CA 2.183 64.463 62.300 -0.035 0.000 1.018 62 V CB -0.726 31.037 31.823 -0.101 0.000 0.641 62 V HN 0.398 nan 8.190 nan 0.000 0.445 63 A N -0.211 122.684 122.820 0.125 0.000 1.902 63 A HA -0.264 4.056 4.320 0.000 0.000 0.217 63 A C 1.977 179.728 177.584 0.279 0.000 1.181 63 A CA 2.106 54.304 52.037 0.269 0.000 0.623 63 A CB -0.679 18.458 19.000 0.229 0.000 0.818 63 A HN 0.558 nan 8.150 nan 0.000 0.443 64 D N 0.054 120.554 120.400 0.168 0.000 2.144 64 D HA -0.041 4.600 4.640 0.000 0.000 0.199 64 D C 2.201 178.581 176.300 0.134 0.000 0.984 64 D CA 1.449 55.541 54.000 0.153 0.000 0.834 64 D CB -0.441 40.421 40.800 0.103 0.000 0.955 64 D HN 0.431 nan 8.370 nan 0.000 0.465 65 A N 0.535 123.416 122.820 0.101 0.000 1.933 65 A HA -0.121 4.199 4.320 0.000 0.000 0.218 65 A C 2.350 179.957 177.584 0.039 0.000 1.175 65 A CA 0.895 52.973 52.037 0.068 0.000 0.628 65 A CB -0.702 18.334 19.000 0.059 0.000 0.814 65 A HN 0.217 nan 8.150 nan 0.000 0.444 66 L N -0.940 120.298 121.223 0.025 0.000 2.093 66 L HA -0.127 4.213 4.340 0.000 0.000 0.208 66 L C 2.751 179.477 176.870 -0.239 0.000 1.085 66 L CA 1.613 56.368 54.840 -0.142 0.000 0.755 66 L CB -0.781 41.114 42.059 -0.272 0.000 0.904 66 L HN 0.338 nan 8.230 nan 0.000 0.435 67 T N -0.612 113.973 114.554 0.051 0.000 2.746 67 T HA -0.189 4.161 4.350 0.000 0.000 0.267 67 T C 1.702 176.459 174.700 0.096 0.000 1.039 67 T CA 1.707 63.916 62.100 0.181 0.000 1.142 67 T CB -0.319 68.799 68.868 0.418 0.000 0.866 67 T HN 0.273 nan 8.240 nan 0.000 0.444 68 N N 1.554 120.323 118.700 0.115 0.000 2.120 68 N HA -0.055 4.685 4.740 0.000 0.000 0.188 68 N C 1.887 177.513 175.510 0.193 0.000 1.024 68 N CA 1.590 54.738 53.050 0.164 0.000 0.852 68 N CB -0.485 38.067 38.487 0.109 0.000 1.003 68 N HN 0.367 nan 8.380 nan 0.000 0.424 69 A N -0.054 122.827 122.820 0.102 0.000 1.902 69 A HA -0.049 4.271 4.320 0.000 0.000 0.217 69 A C 2.455 180.151 177.584 0.186 0.000 1.181 69 A CA 1.610 53.728 52.037 0.135 0.000 0.623 69 A CB -0.864 18.180 19.000 0.074 0.000 0.818 69 A HN 0.172 nan 8.150 nan 0.000 0.443 70 V N -0.059 119.883 119.914 0.047 0.000 2.295 70 V HA -0.250 3.870 4.120 0.000 0.000 0.246 70 V C 3.046 179.118 176.094 -0.036 0.000 1.049 70 V CA 1.900 64.133 62.300 -0.111 0.000 1.024 70 V CB -1.263 30.358 31.823 -0.338 0.000 0.648 70 V HN 0.606 nan 8.190 nan 0.000 0.447 71 A N -1.307 121.510 122.820 -0.005 0.000 2.024 71 A HA -0.205 4.115 4.320 0.000 0.000 0.220 71 A C 1.652 179.042 177.584 -0.323 0.000 1.164 71 A CA 1.521 53.490 52.037 -0.114 0.000 0.643 71 A CB -0.510 18.454 19.000 -0.059 0.000 0.806 71 A HN 0.730 nan 8.150 nan 0.000 0.451 72 H N -1.382 117.704 119.070 0.026 0.000 2.528 72 H HA 0.214 4.770 4.556 0.000 0.000 0.256 72 H C 1.252 176.603 175.328 0.039 0.000 1.204 72 H CA 0.153 56.218 56.048 0.027 0.000 0.955 72 H CB 0.353 30.130 29.762 0.024 0.000 1.817 72 H HN 0.226 nan 8.280 nan 0.000 0.579 73 V N 0.862 120.832 119.914 0.094 0.000 2.546 73 V HA -0.223 3.897 4.120 0.000 0.000 0.254 73 V C 1.226 177.374 176.094 0.090 0.000 1.076 73 V CA 2.106 64.476 62.300 0.117 0.000 1.087 73 V CB 0.075 31.944 31.823 0.077 0.000 0.674 73 V HN 0.477 nan 8.190 nan 0.000 0.470 74 D N -0.811 119.628 120.400 0.065 0.000 2.339 74 D HA 0.044 4.684 4.640 0.000 0.000 0.217 74 D C 0.435 176.769 176.300 0.058 0.000 1.050 74 D CA 0.604 54.634 54.000 0.050 0.000 0.856 74 D CB 0.404 41.223 40.800 0.032 0.000 0.922 74 D HN 0.565 nan 8.370 nan 0.000 0.518 75 D N -0.149 120.302 120.400 0.086 0.000 3.078 75 D HA 0.148 4.789 4.640 0.000 0.000 0.363 75 D C 1.405 177.743 176.300 0.063 0.000 1.391 75 D CA -0.107 53.938 54.000 0.076 0.000 0.754 75 D CB 0.153 41.019 40.800 0.109 0.000 1.238 75 D HN -0.205 nan 8.370 nan 0.000 0.500 76 M N 0.030 119.658 119.600 0.047 0.000 2.117 76 M HA -0.019 4.461 4.480 0.000 0.000 0.262 76 M C -0.813 175.473 176.300 -0.024 0.000 1.065 76 M CA 1.681 56.990 55.300 0.015 0.000 1.114 76 M CB -1.076 31.521 32.600 -0.006 0.000 1.361 76 M HN 0.119 nan 8.290 nan 0.000 0.408 77 P HA -0.143 nan 4.420 nan 0.000 0.215 77 P C 0.883 178.165 177.300 -0.030 0.000 1.157 77 P CA 1.461 64.540 63.100 -0.034 0.000 0.868 77 P CB -0.186 31.498 31.700 -0.027 0.000 0.788 78 N N -0.485 118.199 118.700 -0.027 0.000 2.106 78 N HA -0.111 4.629 4.740 0.000 0.000 0.188 78 N C 1.661 177.129 175.510 -0.070 0.000 1.029 78 N CA 1.438 54.466 53.050 -0.037 0.000 0.848 78 N CB -0.847 37.623 38.487 -0.028 0.000 1.007 78 N HN -0.074 nan 8.380 nan 0.000 0.423 79 A N 0.218 122.972 122.820 -0.110 0.000 1.933 79 A HA -0.009 4.311 4.320 0.000 0.000 0.218 79 A C 1.799 179.324 177.584 -0.099 0.000 1.175 79 A CA 0.991 52.914 52.037 -0.190 0.000 0.628 79 A CB -0.561 18.264 19.000 -0.291 0.000 0.814 79 A HN 0.380 nan 8.150 nan 0.000 0.444 80 L N -0.634 120.554 121.223 -0.058 0.000 2.685 80 L HA 0.114 4.454 4.340 0.000 0.000 0.233 80 L C 2.168 179.032 176.870 -0.010 0.000 1.173 80 L CA 0.245 55.067 54.840 -0.030 0.000 0.961 80 L CB -0.027 42.004 42.059 -0.046 0.000 1.217 80 L HN 0.378 nan 8.230 nan 0.000 0.478 81 S N 1.040 116.732 115.700 -0.013 0.000 2.365 81 S HA -0.249 4.221 4.470 0.000 0.000 0.225 81 S C 2.186 176.807 174.600 0.034 0.000 1.039 81 S CA 1.831 60.036 58.200 0.007 0.000 1.033 81 S CB 0.106 63.307 63.200 0.003 0.000 0.887 81 S HN 0.560 nan 8.310 nan 0.000 0.447 82 A N 0.788 123.629 122.820 0.036 0.000 1.969 82 A HA 0.120 4.440 4.320 0.000 0.000 0.218 82 A C 2.146 179.785 177.584 0.091 0.000 1.169 82 A CA 0.982 53.054 52.037 0.057 0.000 0.635 82 A CB -0.533 18.494 19.000 0.045 0.000 0.810 82 A HN 0.565 nan 8.150 nan 0.000 0.445 83 L N -0.703 120.582 121.223 0.105 0.000 2.156 83 L HA -0.103 4.237 4.340 0.000 0.000 0.208 83 L C 2.725 179.750 176.870 0.257 0.000 1.095 83 L CA 1.247 56.207 54.840 0.201 0.000 0.770 83 L CB -0.333 41.817 42.059 0.152 0.000 0.914 83 L HN 0.335 nan 8.230 nan 0.000 0.439 84 S N -0.332 115.439 115.700 0.119 0.000 2.368 84 S HA -0.165 4.305 4.470 0.000 0.000 0.224 84 S C 1.461 176.121 174.600 0.098 0.000 1.029 84 S CA 1.157 59.410 58.200 0.088 0.000 0.988 84 S CB -0.182 63.029 63.200 0.020 0.000 0.838 84 S HN 0.421 nan 8.310 nan 0.000 0.462 85 D N 1.334 121.793 120.400 0.097 0.000 2.097 85 D HA -0.072 4.568 4.640 0.000 0.000 0.195 85 D C 1.929 178.278 176.300 0.083 0.000 0.989 85 D CA 0.645 54.718 54.000 0.121 0.000 0.827 85 D CB -0.520 40.368 40.800 0.148 0.000 0.966 85 D HN 0.196 nan 8.370 nan 0.000 0.456 86 L N 0.488 121.767 121.223 0.092 0.000 2.012 86 L HA -0.204 4.136 4.340 0.000 0.000 0.210 86 L C 2.051 178.882 176.870 -0.065 0.000 1.073 86 L CA 1.974 56.824 54.840 0.016 0.000 0.748 86 L CB -0.594 41.471 42.059 0.010 0.000 0.891 86 L HN 0.068 nan 8.230 nan 0.000 0.431 87 H N -0.902 118.181 119.070 0.022 0.000 2.389 87 H HA 0.083 4.639 4.556 0.000 0.000 0.299 87 H C 2.122 177.312 175.328 -0.230 0.000 1.081 87 H CA 1.303 57.381 56.048 0.050 0.000 1.345 87 H CB -0.399 29.543 29.762 0.301 0.000 1.393 87 H HN 0.492 nan 8.280 nan 0.000 0.520 88 A N 0.219 122.883 122.820 -0.260 0.000 1.929 88 A HA -0.129 4.191 4.320 0.000 0.000 0.216 88 A C 1.371 178.466 177.584 -0.815 0.000 1.176 88 A CA 1.458 52.962 52.037 -0.888 0.000 0.628 88 A CB -0.122 18.379 19.000 -0.832 0.000 0.816 88 A HN 0.466 nan 8.150 nan 0.000 0.444 89 H N -2.130 116.833 119.070 -0.179 0.000 2.740 89 H HA 0.221 4.777 4.556 0.000 0.000 0.265 89 H C 1.609 176.869 175.328 -0.114 0.000 0.978 89 H CA 1.120 57.088 56.048 -0.134 0.000 1.198 89 H CB 0.555 30.270 29.762 -0.079 0.000 1.467 89 H HN 0.618 nan 8.280 nan 0.000 0.511 90 K N 0.585 120.958 120.400 -0.045 0.000 2.363 90 K HA 0.167 4.488 4.320 0.000 0.000 0.215 90 K C 1.779 178.320 176.600 -0.099 0.000 1.179 90 K CA 0.011 56.262 56.287 -0.060 0.000 0.856 90 K CB 0.272 32.739 32.500 -0.053 0.000 1.371 90 K HN -0.066 nan 8.250 nan 0.000 0.455 91 L N 1.094 122.230 121.223 -0.145 0.000 2.017 91 L HA -0.008 4.332 4.340 0.000 0.000 0.208 91 L C 0.440 177.269 176.870 -0.068 0.000 1.073 91 L CA 1.092 55.846 54.840 -0.144 0.000 0.745 91 L CB -0.413 41.485 42.059 -0.269 0.000 0.894 91 L HN 0.290 nan 8.230 nan 0.000 0.432 92 R N -0.617 119.815 120.500 -0.112 0.000 3.264 92 R HA -0.132 4.208 4.340 0.000 0.000 0.251 92 R C -0.820 175.543 176.300 0.104 0.000 0.971 92 R CA -0.071 55.963 56.100 -0.110 0.000 0.658 92 R CB -1.990 28.256 30.300 -0.090 0.000 1.095 92 R HN 0.059 nan 8.270 nan 0.000 0.443 93 V N 1.052 121.040 119.914 0.123 0.000 2.508 93 V HA 0.015 4.135 4.120 0.000 0.000 0.281 93 V C 1.165 177.407 176.094 0.247 0.000 1.041 93 V CA -0.273 61.947 62.300 -0.133 0.000 1.016 93 V CB 1.254 32.889 31.823 -0.312 0.000 0.984 93 V HN 0.283 nan 8.190 nan 0.000 0.478 94 D N 6.623 127.162 120.400 0.231 0.000 2.493 94 D HA 0.022 4.663 4.640 0.000 0.000 0.240 94 D C -1.517 174.925 176.300 0.237 0.000 1.142 94 D CA -1.104 53.064 54.000 0.280 0.000 0.872 94 D CB 1.853 42.810 40.800 0.263 0.000 1.173 94 D HN 0.266 nan 8.370 nan 0.000 0.467 95 P HA -0.200 nan 4.420 nan 0.000 0.217 95 P C 1.606 179.000 177.300 0.157 0.000 1.148 95 P CA 1.153 64.285 63.100 0.054 0.000 0.834 95 P CB -0.020 31.561 31.700 -0.198 0.000 0.783 96 V N -1.983 117.985 119.914 0.090 0.000 2.453 96 V HA -0.286 3.834 4.120 0.000 0.000 0.252 96 V C 1.845 177.955 176.094 0.026 0.000 1.068 96 V CA 2.132 64.459 62.300 0.045 0.000 1.070 96 V CB -1.575 30.266 31.823 0.030 0.000 0.664 96 V HN 0.110 nan 8.190 nan 0.000 0.461 97 N N 0.293 119.010 118.700 0.029 0.000 2.309 97 N HA -0.085 4.655 4.740 0.000 0.000 0.182 97 N C 1.666 177.064 175.510 -0.188 0.000 1.018 97 N CA 1.942 54.929 53.050 -0.105 0.000 0.876 97 N CB -0.403 37.980 38.487 -0.173 0.000 0.972 97 N HN 0.631 nan 8.380 nan 0.000 0.434 98 F N 2.047 121.930 119.950 -0.112 0.000 2.216 98 F HA -0.149 4.378 4.527 0.000 0.000 0.300 98 F C 2.474 178.212 175.800 -0.104 0.000 1.085 98 F CA 1.028 58.959 58.000 -0.116 0.000 1.326 98 F CB -0.153 38.752 39.000 -0.158 0.000 1.027 98 F HN 0.122 nan 8.300 nan 0.000 0.497 99 K N 0.781 121.209 120.400 0.047 0.000 2.217 99 K HA -0.090 4.230 4.320 0.000 0.000 0.202 99 K C 1.682 178.236 176.600 -0.076 0.000 1.051 99 K CA 1.378 57.657 56.287 -0.014 0.000 0.952 99 K CB -0.540 31.935 32.500 -0.041 0.000 0.736 99 K HN 0.304 nan 8.250 nan 0.000 0.453 100 L N 0.545 121.654 121.223 -0.190 0.000 2.044 100 L HA -0.090 4.251 4.340 0.000 0.000 0.205 100 L C 2.532 179.353 176.870 -0.081 0.000 1.075 100 L CA 0.498 55.123 54.840 -0.359 0.000 0.747 100 L CB -0.579 41.112 42.059 -0.614 0.000 0.903 100 L HN 0.180 nan 8.230 nan 0.000 0.435 101 L N -0.436 120.738 121.223 -0.082 0.000 2.093 101 L HA -0.126 4.214 4.340 0.000 0.000 0.208 101 L C 2.565 179.448 176.870 0.022 0.000 1.085 101 L CA 1.650 56.466 54.840 -0.040 0.000 0.755 101 L CB -0.504 41.492 42.059 -0.105 0.000 0.904 101 L HN 0.074 nan 8.230 nan 0.000 0.435 102 S N -1.099 114.626 115.700 0.040 0.000 2.359 102 S HA -0.271 4.200 4.470 0.000 0.000 0.224 102 S C 1.961 176.638 174.600 0.127 0.000 1.035 102 S CA 1.399 59.648 58.200 0.082 0.000 1.018 102 S CB -0.729 62.517 63.200 0.077 0.000 0.876 102 S HN 0.705 nan 8.310 nan 0.000 0.448 103 H N 0.273 119.374 119.070 0.051 0.000 2.321 103 H HA -0.122 4.434 4.556 0.000 0.000 0.300 103 H C 2.056 177.442 175.328 0.098 0.000 1.087 103 H CA 1.822 57.925 56.048 0.093 0.000 1.319 103 H CB -0.375 29.449 29.762 0.102 0.000 1.379 103 H HN 0.403 nan 8.280 nan 0.000 0.501 104 C N 0.849 120.159 119.300 0.016 0.000 2.422 104 C HA -0.098 4.362 4.460 0.000 0.000 0.279 104 C C 2.913 177.857 174.990 -0.077 0.000 1.305 104 C CA 0.123 59.103 59.018 -0.063 0.000 1.757 104 C CB -1.008 26.760 27.740 0.047 0.000 1.962 104 C HN 0.503 nan 8.230 nan 0.000 0.499 105 L N 0.293 121.513 121.223 -0.005 0.000 2.109 105 L HA -0.008 4.332 4.340 0.000 0.000 0.207 105 L C 2.343 179.217 176.870 0.007 0.000 1.086 105 L CA 1.572 56.438 54.840 0.042 0.000 0.760 105 L CB -1.309 40.825 42.059 0.124 0.000 0.910 105 L HN 0.349 nan 8.230 nan 0.000 0.437 106 L N -1.626 119.595 121.223 -0.004 0.000 2.017 106 L HA -0.216 4.124 4.340 0.000 0.000 0.208 106 L C 2.482 179.174 176.870 -0.297 0.000 1.073 106 L CA 0.807 55.631 54.840 -0.027 0.000 0.745 106 L CB -0.550 41.572 42.059 0.106 0.000 0.894 106 L HN 0.047 nan 8.230 nan 0.000 0.432 107 V N -0.454 119.264 119.914 -0.326 0.000 2.392 107 V HA -0.303 3.817 4.120 0.000 0.000 0.249 107 V C 2.538 178.427 176.094 -0.342 0.000 1.059 107 V CA 2.351 64.427 62.300 -0.373 0.000 1.051 107 V CB -0.811 30.796 31.823 -0.360 0.000 0.658 107 V HN 0.509 nan 8.190 nan 0.000 0.455 108 T N 0.250 114.658 114.554 -0.245 0.000 2.737 108 T HA -0.101 4.249 4.350 0.000 0.000 0.265 108 T C 1.898 176.435 174.700 -0.272 0.000 1.038 108 T CA 1.425 63.408 62.100 -0.196 0.000 1.144 108 T CB -0.262 68.540 68.868 -0.110 0.000 0.866 108 T HN 0.289 nan 8.240 nan 0.000 0.434 109 L N 0.770 121.826 121.223 -0.278 0.000 2.017 109 L HA -0.120 4.220 4.340 0.000 0.000 0.208 109 L C 3.113 179.684 176.870 -0.497 0.000 1.073 109 L CA 1.334 56.008 54.840 -0.275 0.000 0.745 109 L CB -0.792 41.241 42.059 -0.043 0.000 0.894 109 L HN 0.262 nan 8.230 nan 0.000 0.432 110 A N 0.156 122.415 122.820 -0.935 0.000 1.883 110 A HA -0.232 4.088 4.320 0.000 0.000 0.217 110 A C 2.460 179.727 177.584 -0.527 0.000 1.186 110 A CA 1.956 53.316 52.037 -1.128 0.000 0.624 110 A CB -0.737 17.527 19.000 -1.226 0.000 0.822 110 A HN 0.435 nan 8.150 nan 0.000 0.444 111 A N -1.799 120.750 122.820 -0.451 0.000 2.067 111 A HA -0.048 4.272 4.320 0.000 0.000 0.219 111 A C 1.753 179.021 177.584 -0.527 0.000 1.158 111 A CA 1.758 53.536 52.037 -0.432 0.000 0.661 111 A CB -0.592 18.142 19.000 -0.443 0.000 0.801 111 A HN 0.724 nan 8.150 nan 0.000 0.452 112 H N -1.975 116.871 119.070 -0.374 0.000 2.885 112 H HA 0.398 4.954 4.556 0.000 0.000 0.260 112 H C 0.110 175.316 175.328 -0.204 0.000 0.985 112 H CA 0.104 55.944 56.048 -0.346 0.000 1.210 112 H CB 0.612 29.970 29.762 -0.673 0.000 1.466 112 H HN 0.223 nan 8.280 nan 0.000 0.493 113 L N 2.765 123.946 121.223 -0.070 0.000 2.784 113 L HA 0.208 4.548 4.340 0.000 0.000 0.241 113 L C -1.685 175.205 176.870 0.033 0.000 1.352 113 L CA -1.099 53.748 54.840 0.011 0.000 0.911 113 L CB 1.095 43.196 42.059 0.071 0.000 1.227 113 L HN 0.106 nan 8.230 nan 0.000 0.501 114 P HA -0.253 nan 4.420 nan 0.000 0.215 114 P C 1.398 178.735 177.300 0.062 0.000 1.163 114 P CA 1.808 64.919 63.100 0.018 0.000 0.894 114 P CB 0.491 32.183 31.700 -0.013 0.000 0.791 115 A N -0.376 122.474 122.820 0.050 0.000 1.968 115 A HA -0.142 4.178 4.320 0.000 0.000 0.217 115 A C 2.097 179.723 177.584 0.070 0.000 1.169 115 A CA 1.537 53.606 52.037 0.052 0.000 0.638 115 A CB -0.902 18.120 19.000 0.035 0.000 0.812 115 A HN 0.118 nan 8.150 nan 0.000 0.446 116 E N -1.096 119.161 120.200 0.094 0.000 2.170 116 E HA 0.053 4.403 4.350 0.000 0.000 0.191 116 E C 0.469 177.154 176.600 0.141 0.000 0.981 116 E CA 0.231 56.695 56.400 0.106 0.000 0.830 116 E CB -0.271 29.498 29.700 0.116 0.000 0.775 116 E HN 0.533 nan 8.360 nan 0.000 0.470 117 F N 2.029 121.987 119.950 0.013 0.000 2.651 117 F HA 0.103 4.630 4.527 0.000 0.000 0.369 117 F C 0.535 176.356 175.800 0.036 0.000 1.187 117 F CA 0.158 58.166 58.000 0.014 0.000 1.335 117 F CB -0.347 38.633 39.000 -0.033 0.000 1.707 117 F HN -0.240 nan 8.300 nan 0.000 0.637 118 T N 2.372 116.881 114.554 -0.074 0.000 2.788 118 T HA 0.126 4.476 4.350 0.000 0.000 0.287 118 T C -1.202 173.403 174.700 -0.158 0.000 1.007 118 T CA -1.461 60.598 62.100 -0.068 0.000 1.005 118 T CB 1.349 70.196 68.868 -0.035 0.000 1.012 118 T HN 0.141 nan 8.240 nan 0.000 0.530 119 P HA -0.052 nan 4.420 nan 0.000 0.215 119 P C 1.141 178.370 177.300 -0.118 0.000 1.153 119 P CA 1.349 64.398 63.100 -0.084 0.000 0.853 119 P CB -0.030 31.641 31.700 -0.048 0.000 0.788 120 A N -0.841 121.927 122.820 -0.087 0.000 1.933 120 A HA -0.140 4.180 4.320 0.000 0.000 0.218 120 A C 2.317 179.854 177.584 -0.079 0.000 1.175 120 A CA 1.663 53.657 52.037 -0.072 0.000 0.628 120 A CB -1.627 17.346 19.000 -0.045 0.000 0.814 120 A HN 0.039 nan 8.150 nan 0.000 0.444 121 V N -0.642 119.209 119.914 -0.106 0.000 2.453 121 V HA -0.254 3.867 4.120 0.000 0.000 0.247 121 V C 2.367 178.377 176.094 -0.141 0.000 1.048 121 V CA 2.121 64.362 62.300 -0.098 0.000 1.049 121 V CB -0.980 30.797 31.823 -0.076 0.000 0.672 121 V HN 0.855 nan 8.190 nan 0.000 0.457 122 H N 0.229 119.004 119.070 -0.493 0.000 2.321 122 H HA -0.172 4.384 4.556 0.001 0.000 0.300 122 H C 2.270 177.496 175.328 -0.169 0.000 1.087 122 H CA 1.411 57.108 56.048 -0.584 0.000 1.319 122 H CB 0.120 29.421 29.762 -0.768 0.000 1.379 122 H HN 0.416 nan 8.280 nan 0.000 0.501 123 A N 0.180 122.948 122.820 -0.086 0.000 1.877 123 A HA -0.175 4.145 4.320 0.000 0.000 0.216 123 A C 2.594 180.186 177.584 0.013 0.000 1.186 123 A CA 1.830 53.820 52.037 -0.078 0.000 0.620 123 A CB -0.816 18.123 19.000 -0.101 0.000 0.822 123 A HN 0.496 nan 8.150 nan 0.000 0.443 124 S N -0.199 115.512 115.700 0.018 0.000 2.368 124 S HA -0.081 4.389 4.470 0.000 0.000 0.225 124 S C 1.822 176.497 174.600 0.125 0.000 1.030 124 S CA 1.430 59.661 58.200 0.053 0.000 0.999 124 S CB -0.433 62.781 63.200 0.024 0.000 0.844 124 S HN 0.492 nan 8.310 nan 0.000 0.459 125 L N 1.010 122.321 121.223 0.147 0.000 2.093 125 L HA -0.133 4.208 4.340 0.000 0.000 0.208 125 L C 2.362 179.397 176.870 0.275 0.000 1.085 125 L CA 1.298 56.288 54.840 0.251 0.000 0.755 125 L CB -0.496 41.729 42.059 0.276 0.000 0.904 125 L HN 0.246 nan 8.230 nan 0.000 0.435 126 D N 0.165 120.700 120.400 0.226 0.000 2.117 126 D HA -0.184 4.456 4.640 0.000 0.000 0.197 126 D C 2.161 178.536 176.300 0.124 0.000 0.987 126 D CA 1.282 55.394 54.000 0.187 0.000 0.829 126 D CB 0.182 41.095 40.800 0.188 0.000 0.961 126 D HN 0.101 nan 8.370 nan 0.000 0.460 127 K N -0.745 119.722 120.400 0.111 0.000 2.057 127 K HA -0.150 4.170 4.320 0.000 0.000 0.207 127 K C 2.107 178.761 176.600 0.091 0.000 1.049 127 K CA 1.020 57.353 56.287 0.077 0.000 0.931 127 K CB -0.391 32.151 32.500 0.070 0.000 0.714 127 K HN 0.206 nan 8.250 nan 0.000 0.440 128 F N 2.041 121.993 119.950 0.003 0.000 2.075 128 F HA -0.177 4.350 4.527 0.000 0.000 0.297 128 F C 1.802 177.586 175.800 -0.027 0.000 1.113 128 F CA 1.387 59.376 58.000 -0.019 0.000 1.218 128 F CB -0.289 38.698 39.000 -0.022 0.000 0.984 128 F HN -0.114 nan 8.300 nan 0.000 0.472 129 L N -0.036 121.132 121.223 -0.092 0.000 2.131 129 L HA -0.180 4.160 4.340 0.000 0.000 0.210 129 L C 2.775 179.539 176.870 -0.177 0.000 1.092 129 L CA 1.049 55.778 54.840 -0.185 0.000 0.759 129 L CB -1.268 40.807 42.059 0.026 0.000 0.903 129 L HN 0.284 nan 8.230 nan 0.000 0.435 130 A N -0.493 122.266 122.820 -0.101 0.000 1.930 130 A HA -0.165 4.155 4.320 0.000 0.000 0.217 130 A C 2.519 180.005 177.584 -0.163 0.000 1.175 130 A CA 1.973 53.950 52.037 -0.099 0.000 0.627 130 A CB -0.481 18.487 19.000 -0.052 0.000 0.815 130 A HN 0.373 nan 8.150 nan 0.000 0.443 131 S N -0.364 115.219 115.700 -0.195 0.000 2.368 131 S HA -0.113 4.357 4.470 0.000 0.000 0.224 131 S C 1.888 176.316 174.600 -0.287 0.000 1.029 131 S CA 1.355 59.430 58.200 -0.209 0.000 0.988 131 S CB -0.481 62.616 63.200 -0.171 0.000 0.838 131 S HN 0.332 nan 8.310 nan 0.000 0.462 132 V N 1.886 121.538 119.914 -0.437 0.000 2.343 132 V HA -0.173 3.947 4.120 0.000 0.000 0.247 132 V C 2.452 178.365 176.094 -0.302 0.000 1.051 132 V CA 1.904 63.962 62.300 -0.403 0.000 1.036 132 V CB -0.939 30.551 31.823 -0.555 0.000 0.654 132 V HN 0.426 nan 8.190 nan 0.000 0.451 133 S N -0.443 115.097 115.700 -0.266 0.000 2.368 133 S HA -0.218 4.252 4.470 0.000 0.000 0.225 133 S C 2.091 176.424 174.600 -0.445 0.000 1.030 133 S CA 1.988 59.997 58.200 -0.318 0.000 0.999 133 S CB -0.458 62.642 63.200 -0.166 0.000 0.844 133 S HN 0.677 nan 8.310 nan 0.000 0.459 134 T N 2.073 116.438 114.554 -0.315 0.000 2.720 134 T HA -0.071 4.279 4.350 0.000 0.000 0.268 134 T C 1.920 176.448 174.700 -0.286 0.000 1.037 134 T CA 1.268 63.196 62.100 -0.287 0.000 1.144 134 T CB -0.396 68.356 68.868 -0.193 0.000 0.864 134 T HN 0.187 nan 8.240 nan 0.000 0.444 135 V N 1.501 121.265 119.914 -0.251 0.000 2.343 135 V HA -0.086 4.034 4.120 0.000 0.000 0.247 135 V C 2.447 178.401 176.094 -0.233 0.000 1.051 135 V CA 1.374 63.554 62.300 -0.200 0.000 1.036 135 V CB -0.640 31.087 31.823 -0.160 0.000 0.654 135 V HN 0.462 nan 8.190 nan 0.000 0.451 136 L N 0.703 121.726 121.223 -0.333 0.000 2.265 136 L HA -0.120 4.221 4.340 0.000 0.000 0.215 136 L C 2.254 178.877 176.870 -0.411 0.000 1.117 136 L CA 1.910 56.529 54.840 -0.369 0.000 0.782 136 L CB -0.752 41.029 42.059 -0.464 0.000 0.914 136 L HN 0.610 nan 8.230 nan 0.000 0.441 137 T N -6.875 107.319 114.554 -0.599 0.000 3.092 137 T HA 0.114 4.464 4.350 0.000 0.000 0.258 137 T C 1.628 176.117 174.700 -0.351 0.000 1.031 137 T CA 0.070 61.709 62.100 -0.769 0.000 0.925 137 T CB 0.522 68.688 68.868 -1.170 0.000 1.036 137 T HN -0.018 nan 8.240 nan 0.000 0.544 138 S N 1.977 117.558 115.700 -0.199 0.000 2.419 138 S HA 0.026 4.496 4.470 0.000 0.000 0.233 138 S C 1.522 176.115 174.600 -0.011 0.000 1.016 138 S CA 0.881 59.019 58.200 -0.103 0.000 0.974 138 S CB -0.152 62.996 63.200 -0.086 0.000 0.786 138 S HN 0.595 nan 8.310 nan 0.000 0.492 139 K N -0.500 119.930 120.400 0.051 0.000 2.399 139 K HA 0.241 4.561 4.320 0.000 0.000 0.204 139 K C 0.566 177.207 176.600 0.067 0.000 1.023 139 K CA -0.163 56.163 56.287 0.065 0.000 1.127 139 K CB 0.146 32.674 32.500 0.048 0.000 0.856 139 K HN 0.372 nan 8.250 nan 0.000 0.514 140 Y N 1.905 122.126 120.300 -0.131 0.000 2.224 140 Y HA -0.227 4.323 4.550 0.001 0.000 0.289 140 Y C 1.243 177.116 175.900 -0.044 0.000 1.146 140 Y CA 0.803 58.831 58.100 -0.119 0.000 1.182 140 Y CB 0.322 38.726 38.460 -0.095 0.000 0.983 140 Y HN 0.138 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.581 120.500 0.135 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.154 56.100 0.091 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535