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 1qsi_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 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 6.174 127.416 121.223 0.032 0.000 2.281 2 L HA 0.558 4.898 4.340 -0.000 0.000 0.285 2 L C 0.963 177.850 176.870 0.027 0.000 1.074 2 L CA 0.120 54.987 54.840 0.044 0.000 0.817 2 L CB 1.720 43.824 42.059 0.076 0.000 1.168 2 L HN 0.927 nan 8.230 nan 0.000 0.434 3 S N 3.212 118.924 115.700 0.020 0.000 2.608 3 S HA 0.276 4.745 4.470 -0.000 0.000 0.261 3 S C -1.836 172.770 174.600 0.009 0.000 1.314 3 S CA -1.073 57.134 58.200 0.011 0.000 0.992 3 S CB 0.928 64.132 63.200 0.006 0.000 0.935 3 S HN 0.399 nan 8.310 nan 0.000 0.564 4 P HA -0.041 nan 4.420 nan 0.000 0.216 4 P C 1.536 178.835 177.300 -0.002 0.000 1.150 4 P CA 1.907 65.007 63.100 0.001 0.000 0.837 4 P CB -0.252 31.448 31.700 -0.000 0.000 0.786 5 A N -0.275 122.544 122.820 -0.001 0.000 1.930 5 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 5 A C 2.009 179.590 177.584 -0.004 0.000 1.175 5 A CA 1.881 53.916 52.037 -0.003 0.000 0.627 5 A CB -1.323 17.675 19.000 -0.004 0.000 0.815 5 A HN 0.087 nan 8.150 nan 0.000 0.443 6 D N -0.191 120.210 120.400 0.002 0.000 2.144 6 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 6 D C 1.918 178.212 176.300 -0.010 0.000 0.978 6 D CA 1.273 55.278 54.000 0.008 0.000 0.833 6 D CB -0.187 40.630 40.800 0.029 0.000 0.961 6 D HN 0.488 nan 8.370 nan 0.000 0.470 7 K N 0.068 120.461 120.400 -0.011 0.000 2.025 7 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 7 K C 2.205 178.776 176.600 -0.048 0.000 1.049 7 K CA 1.200 57.466 56.287 -0.035 0.000 0.933 7 K CB -0.142 32.348 32.500 -0.017 0.000 0.714 7 K HN 0.012 nan 8.250 nan 0.000 0.438 8 T N 1.542 116.081 114.554 -0.025 0.000 2.684 8 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 8 T C 1.576 176.265 174.700 -0.017 0.000 1.036 8 T CA 1.490 63.579 62.100 -0.018 0.000 1.148 8 T CB -0.322 68.540 68.868 -0.009 0.000 0.863 8 T HN 0.189 nan 8.240 nan 0.000 0.436 9 N N 0.880 119.571 118.700 -0.016 0.000 2.069 9 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 9 N C 1.986 177.489 175.510 -0.012 0.000 1.031 9 N CA 0.850 53.895 53.050 -0.008 0.000 0.852 9 N CB -0.833 37.651 38.487 -0.005 0.000 1.018 9 N HN 0.216 nan 8.380 nan 0.000 0.423 10 V N 1.717 121.590 119.914 -0.067 0.000 2.343 10 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 10 V C 2.131 178.170 176.094 -0.092 0.000 1.051 10 V CA 1.467 63.675 62.300 -0.154 0.000 1.036 10 V CB -0.357 31.201 31.823 -0.442 0.000 0.654 10 V HN 0.336 nan 8.190 nan 0.000 0.451 11 K N 0.438 120.794 120.400 -0.074 0.000 2.097 11 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 11 K C 2.350 178.980 176.600 0.049 0.000 1.050 11 K CA 1.374 57.656 56.287 -0.008 0.000 0.938 11 K CB -0.413 32.073 32.500 -0.022 0.000 0.718 11 K HN 0.459 nan 8.250 nan 0.000 0.442 12 A N 1.947 124.788 122.820 0.034 0.000 1.865 12 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 12 A C 2.457 180.086 177.584 0.074 0.000 1.191 12 A CA 2.023 54.087 52.037 0.045 0.000 0.623 12 A CB -0.807 18.212 19.000 0.033 0.000 0.826 12 A HN 0.330 nan 8.150 nan 0.000 0.444 13 A N -1.722 121.156 122.820 0.097 0.000 1.877 13 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 13 A C 2.177 179.865 177.584 0.174 0.000 1.186 13 A CA 1.377 53.498 52.037 0.140 0.000 0.620 13 A CB -0.959 18.145 19.000 0.173 0.000 0.822 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.684 121.980 121.300 -0.007 0.000 2.402 14 W HA -0.118 4.541 4.660 -0.000 0.000 0.286 14 W C 2.117 178.644 176.519 0.012 0.000 1.221 14 W CA 1.274 58.620 57.345 0.002 0.000 1.257 14 W CB -0.291 29.136 29.460 -0.055 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 G N 0.537 109.411 108.800 0.123 0.000 2.418 15 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 15 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 15 G C 1.621 176.510 174.900 -0.018 0.000 1.158 15 G CA 0.819 45.946 45.100 0.044 0.000 0.771 15 G HN 0.058 nan 8.290 nan 0.000 0.545 16 K N 0.328 120.729 120.400 0.002 0.000 2.288 16 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 16 K C 2.568 179.155 176.600 -0.021 0.000 1.048 16 K CA 0.452 56.743 56.287 0.006 0.000 0.956 16 K CB -0.180 32.345 32.500 0.042 0.000 0.746 16 K HN 0.260 nan 8.250 nan 0.000 0.461 17 V N 0.440 120.275 119.914 -0.132 0.000 2.343 17 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 17 V C 1.859 177.780 176.094 -0.288 0.000 1.051 17 V CA 1.563 63.721 62.300 -0.236 0.000 1.036 17 V CB -0.995 30.461 31.823 -0.613 0.000 0.654 17 V HN 0.650 nan 8.190 nan 0.000 0.451 18 G N 0.507 109.126 108.800 -0.302 0.000 2.690 18 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.334 18 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.334 18 G C 1.220 175.935 174.900 -0.308 0.000 1.250 18 G CA 1.075 46.032 45.100 -0.239 0.000 0.994 18 G HN 1.112 nan 8.290 nan 0.000 0.549 19 A N -1.155 121.456 122.820 -0.349 0.000 2.168 19 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 19 A C 1.791 179.050 177.584 -0.543 0.000 1.152 19 A CA 1.864 53.660 52.037 -0.402 0.000 0.716 19 A CB -0.446 18.313 19.000 -0.402 0.000 0.794 19 A HN 0.713 nan 8.150 nan 0.000 0.465 20 H N -0.711 118.071 119.070 -0.479 0.000 2.539 20 H HA 0.240 4.796 4.556 0.000 0.000 0.267 20 H C 2.313 177.071 175.328 -0.950 0.000 0.982 20 H CA 0.588 56.164 56.048 -0.785 0.000 1.146 20 H CB -0.226 28.800 29.762 -1.226 0.000 1.382 20 H HN 0.547 nan 8.280 nan 0.000 0.577 21 A N 1.241 123.718 122.820 -0.572 0.000 1.881 21 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 21 A C 2.816 180.285 177.584 -0.192 0.000 1.215 21 A CA 2.172 53.963 52.037 -0.410 0.000 0.648 21 A CB -1.345 17.518 19.000 -0.228 0.000 0.832 21 A HN 0.476 nan 8.150 nan 0.000 0.455 22 G N -1.055 107.664 108.800 -0.133 0.000 2.440 22 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 22 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 22 G C 1.503 176.389 174.900 -0.024 0.000 1.154 22 G CA 1.242 46.317 45.100 -0.042 0.000 0.767 22 G HN 0.736 nan 8.290 nan 0.000 0.552 23 E N -0.461 119.685 120.200 -0.091 0.000 2.106 23 E HA -0.117 4.232 4.350 -0.000 0.000 0.192 23 E C 2.076 178.752 176.600 0.127 0.000 0.984 23 E CA 0.604 57.002 56.400 -0.005 0.000 0.806 23 E CB -0.291 29.381 29.700 -0.046 0.000 0.750 23 E HN 0.738 nan 8.360 nan 0.000 0.458 24 Y N -0.456 119.785 120.300 -0.098 0.000 2.242 24 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 24 Y C 2.511 178.405 175.900 -0.009 0.000 1.137 24 Y CA 0.142 58.178 58.100 -0.107 0.000 1.181 24 Y CB -0.143 38.209 38.460 -0.180 0.000 0.989 24 Y HN 0.221 nan 8.280 nan 0.000 0.527 25 G N 0.010 108.915 108.800 0.174 0.000 2.408 25 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 25 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 25 G C 1.821 176.784 174.900 0.105 0.000 1.150 25 G CA 0.818 46.005 45.100 0.144 0.000 0.776 25 G HN 0.430 nan 8.290 nan 0.000 0.542 26 A N 0.750 123.633 122.820 0.105 0.000 1.898 26 A HA -0.007 4.312 4.320 -0.000 0.000 0.216 26 A C 2.128 179.767 177.584 0.092 0.000 1.181 26 A CA 1.959 54.058 52.037 0.104 0.000 0.620 26 A CB -0.459 18.599 19.000 0.097 0.000 0.819 26 A HN 0.456 nan 8.150 nan 0.000 0.442 27 E N -0.117 120.146 120.200 0.105 0.000 2.077 27 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 27 E C 2.102 178.725 176.600 0.039 0.000 0.989 27 E CA 1.028 57.485 56.400 0.095 0.000 0.800 27 E CB -0.247 29.528 29.700 0.125 0.000 0.746 27 E HN 0.537 nan 8.360 nan 0.000 0.452 28 A N 0.920 123.758 122.820 0.031 0.000 1.933 28 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 28 A C 2.175 179.698 177.584 -0.102 0.000 1.175 28 A CA 1.026 53.052 52.037 -0.018 0.000 0.628 28 A CB -0.571 18.441 19.000 0.019 0.000 0.814 28 A HN 0.303 nan 8.150 nan 0.000 0.444 29 L N -0.973 120.176 121.223 -0.124 0.000 2.056 29 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 29 L C 2.659 179.231 176.870 -0.496 0.000 1.078 29 L CA 1.828 56.435 54.840 -0.389 0.000 0.749 29 L CB -0.465 41.464 42.059 -0.217 0.000 0.901 29 L HN 0.597 nan 8.230 nan 0.000 0.433 30 E N 0.382 120.529 120.200 -0.088 0.000 2.110 30 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 30 E C 2.333 178.942 176.600 0.015 0.000 0.988 30 E CA 0.983 57.427 56.400 0.073 0.000 0.804 30 E CB 0.136 29.922 29.700 0.145 0.000 0.745 30 E HN 0.347 nan 8.360 nan 0.000 0.458 31 R N 0.010 120.488 120.500 -0.037 0.000 2.081 31 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 31 R C 2.542 178.819 176.300 -0.039 0.000 1.131 31 R CA 1.759 57.834 56.100 -0.040 0.000 0.960 31 R CB -0.335 29.937 30.300 -0.047 0.000 0.856 31 R HN 0.332 nan 8.270 nan 0.000 0.436 32 M N 0.143 119.688 119.600 -0.093 0.000 2.067 32 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 32 M C 1.475 177.785 176.300 0.016 0.000 1.069 32 M CA 1.849 57.135 55.300 -0.023 0.000 1.117 32 M CB -0.078 32.380 32.600 -0.237 0.000 1.334 32 M HN 0.009 nan 8.290 nan 0.000 0.407 33 F N 0.785 120.766 119.950 0.052 0.000 2.126 33 F HA -0.202 4.325 4.527 0.000 0.000 0.299 33 F C 2.157 177.967 175.800 0.017 0.000 1.096 33 F CA 1.256 59.273 58.000 0.028 0.000 1.255 33 F CB -1.286 37.696 39.000 -0.030 0.000 0.997 33 F HN 0.164 nan 8.300 nan 0.000 0.479 34 L N -1.133 120.179 121.223 0.149 0.000 2.027 34 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 34 L C 2.424 179.252 176.870 -0.069 0.000 1.074 34 L CA 1.471 56.334 54.840 0.039 0.000 0.745 34 L CB -0.843 41.222 42.059 0.010 0.000 0.898 34 L HN 0.070 nan 8.230 nan 0.000 0.433 35 S N -1.110 114.474 115.700 -0.194 0.000 2.414 35 S HA 0.051 4.521 4.470 -0.000 0.000 0.227 35 S C 0.469 174.619 174.600 -0.749 0.000 1.022 35 S CA 0.742 58.609 58.200 -0.554 0.000 0.958 35 S CB 0.043 62.699 63.200 -0.906 0.000 0.797 35 S HN 0.200 nan 8.310 nan 0.000 0.493 36 F N 0.884 120.875 119.950 0.068 0.000 2.550 36 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 36 F C -2.268 173.601 175.800 0.117 0.000 1.219 36 F CA -2.121 55.925 58.000 0.077 0.000 1.203 36 F CB 1.408 40.447 39.000 0.065 0.000 1.436 36 F HN -0.047 nan 8.300 nan 0.000 0.541 37 P HA -0.188 nan 4.420 nan 0.000 0.218 37 P C 1.803 179.221 177.300 0.196 0.000 1.146 37 P CA 1.614 64.820 63.100 0.177 0.000 0.813 37 P CB -0.148 31.613 31.700 0.101 0.000 0.778 38 T N -3.792 110.885 114.554 0.206 0.000 2.929 38 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 38 T C 1.678 176.524 174.700 0.243 0.000 1.085 38 T CA 1.814 64.020 62.100 0.177 0.000 1.125 38 T CB -1.700 67.259 68.868 0.153 0.000 0.874 38 T HN 0.249 nan 8.240 nan 0.000 0.494 39 T N -0.107 114.653 114.554 0.343 0.000 2.962 39 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 39 T C 1.775 176.832 174.700 0.596 0.000 1.088 39 T CA 0.702 63.096 62.100 0.489 0.000 1.127 39 T CB -0.482 68.622 68.868 0.393 0.000 0.883 39 T HN 0.453 nan 8.240 nan 0.000 0.493 40 K N 1.454 122.096 120.400 0.404 0.000 2.280 40 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 40 K C 2.563 179.248 176.600 0.141 0.000 1.047 40 K CA 1.553 57.955 56.287 0.192 0.000 0.942 40 K CB -0.487 32.029 32.500 0.027 0.000 0.739 40 K HN 0.691 nan 8.250 nan 0.000 0.457 41 T N -1.752 112.844 114.554 0.070 0.000 2.977 41 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 41 T C 1.454 175.993 174.700 -0.268 0.000 1.105 41 T CA 0.960 62.976 62.100 -0.140 0.000 1.116 41 T CB -0.345 68.365 68.868 -0.265 0.000 0.878 41 T HN 0.226 nan 8.240 nan 0.000 0.509 42 Y N -0.092 120.249 120.300 0.068 0.000 2.511 42 Y HA 0.411 4.961 4.550 -0.000 0.000 0.279 42 Y C 0.509 176.158 175.900 -0.418 0.000 1.157 42 Y CA -0.664 57.339 58.100 -0.161 0.000 1.300 42 Y CB 0.053 38.340 38.460 -0.288 0.000 1.052 42 Y HN 0.238 nan 8.280 nan 0.000 0.529 43 F N 0.407 120.331 119.950 -0.043 0.000 2.679 43 F HA 0.345 4.872 4.527 -0.000 0.000 0.354 43 F C -1.825 173.855 175.800 -0.199 0.000 1.423 43 F CA -2.320 55.478 58.000 -0.336 0.000 1.141 43 F CB 0.597 39.158 39.000 -0.732 0.000 1.168 43 F HN -0.117 nan 8.300 nan 0.000 0.530 44 P HA -0.169 nan 4.420 nan 0.000 0.226 44 P C 1.119 178.523 177.300 0.175 0.000 1.153 44 P CA 1.487 64.659 63.100 0.120 0.000 0.777 44 P CB -0.132 31.622 31.700 0.090 0.000 0.794 45 H N -2.590 116.562 119.070 0.136 0.000 2.539 45 H HA 0.244 4.800 4.556 -0.000 0.000 0.269 45 H C 0.125 175.632 175.328 0.299 0.000 0.980 45 H CA -0.547 55.609 56.048 0.179 0.000 1.152 45 H CB -0.916 28.945 29.762 0.166 0.000 1.407 45 H HN 0.109 nan 8.280 nan 0.000 0.564 46 F N 1.549 121.318 119.950 -0.301 0.000 2.432 46 F HA 0.202 4.729 4.527 0.000 0.000 0.329 46 F C 0.486 176.193 175.800 -0.156 0.000 1.076 46 F CA -1.315 56.538 58.000 -0.245 0.000 1.018 46 F CB 1.655 40.478 39.000 -0.295 0.000 1.201 46 F HN -0.036 nan 8.300 nan 0.000 0.489 47 D N 3.630 124.019 120.400 -0.018 0.000 2.339 47 D HA 0.179 4.819 4.640 -0.000 0.000 0.241 47 D C 0.186 176.478 176.300 -0.013 0.000 1.183 47 D CA 0.123 54.105 54.000 -0.030 0.000 0.859 47 D CB 0.888 41.653 40.800 -0.059 0.000 1.067 47 D HN 0.488 nan 8.370 nan 0.000 0.484 48 L N 2.704 123.902 121.223 -0.041 0.000 2.667 48 L HA 0.080 4.420 4.340 -0.000 0.000 0.232 48 L C 1.115 177.987 176.870 0.003 0.000 1.138 48 L CA -0.307 54.487 54.840 -0.078 0.000 0.921 48 L CB -0.240 41.652 42.059 -0.279 0.000 1.180 48 L HN 0.285 nan 8.230 nan 0.000 0.487 49 S N -1.499 114.209 115.700 0.014 0.000 2.576 49 S HA -0.033 4.437 4.470 -0.000 0.000 0.272 49 S C 0.079 174.728 174.600 0.082 0.000 1.352 49 S CA -0.427 57.803 58.200 0.051 0.000 1.021 49 S CB 0.405 63.625 63.200 0.033 0.000 0.887 49 S HN 0.330 nan 8.310 nan 0.000 0.542 50 H N 0.571 119.658 119.070 0.029 0.000 2.964 50 H HA 0.411 4.967 4.556 -0.000 0.000 0.328 50 H C 1.500 176.847 175.328 0.031 0.000 1.030 50 H CA 1.349 57.420 56.048 0.038 0.000 1.445 50 H CB -0.169 29.611 29.762 0.029 0.000 1.449 50 H HN 1.148 nan 8.280 nan 0.000 0.581 51 G N 2.983 111.489 108.800 -0.490 0.000 2.175 51 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 51 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 51 G C 0.501 175.318 174.900 -0.139 0.000 0.982 51 G CA 0.302 45.192 45.100 -0.350 0.000 0.641 51 G HN 0.923 nan 8.290 nan 0.000 0.527 52 S N 0.528 116.182 115.700 -0.077 0.000 2.593 52 S HA 0.425 4.895 4.470 -0.000 0.000 0.300 52 S C 1.869 176.446 174.600 -0.038 0.000 1.267 52 S CA 0.830 59.004 58.200 -0.044 0.000 1.065 52 S CB 0.822 64.014 63.200 -0.014 0.000 0.807 52 S HN 1.703 nan 8.310 nan 0.000 0.499 53 A N 4.546 127.334 122.820 -0.052 0.000 2.014 53 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 53 A C 2.133 179.689 177.584 -0.048 0.000 1.163 53 A CA 1.186 53.198 52.037 -0.042 0.000 0.652 53 A CB -0.414 18.559 19.000 -0.044 0.000 0.808 53 A HN 0.946 nan 8.150 nan 0.000 0.449 54 Q N -0.546 119.186 119.800 -0.114 0.000 2.083 54 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 54 Q C 2.117 178.107 176.000 -0.016 0.000 0.969 54 Q CA 1.544 57.195 55.803 -0.254 0.000 0.838 54 Q CB -0.259 28.084 28.738 -0.658 0.000 0.900 54 Q HN 0.491 nan 8.270 nan 0.000 0.436 55 V N 1.364 121.334 119.914 0.092 0.000 2.343 55 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 55 V C 2.024 178.249 176.094 0.219 0.000 1.051 55 V CA 1.818 64.282 62.300 0.274 0.000 1.036 55 V CB -0.423 31.550 31.823 0.251 0.000 0.654 55 V HN 0.291 nan 8.190 nan 0.000 0.451 56 K N 0.298 120.768 120.400 0.115 0.000 2.032 56 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 56 K C 2.262 178.923 176.600 0.103 0.000 1.048 56 K CA 1.608 57.947 56.287 0.087 0.000 0.927 56 K CB -0.745 31.776 32.500 0.035 0.000 0.712 56 K HN 0.554 nan 8.250 nan 0.000 0.441 57 G N 0.177 109.041 108.800 0.106 0.000 2.418 57 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 57 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 57 G C 1.298 176.313 174.900 0.192 0.000 1.158 57 G CA 1.162 46.332 45.100 0.116 0.000 0.771 57 G HN 0.318 nan 8.290 nan 0.000 0.545 58 H N 0.625 119.811 119.070 0.193 0.000 2.389 58 H HA 0.042 4.597 4.556 -0.000 0.000 0.299 58 H C 2.722 178.176 175.328 0.209 0.000 1.081 58 H CA 1.577 57.794 56.048 0.282 0.000 1.345 58 H CB -0.469 29.584 29.762 0.484 0.000 1.393 58 H HN 0.251 nan 8.280 nan 0.000 0.520 59 G N 0.139 109.051 108.800 0.186 0.000 2.418 59 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 59 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 59 G C 1.755 176.690 174.900 0.059 0.000 1.158 59 G CA 1.101 46.261 45.100 0.101 0.000 0.771 59 G HN 0.368 nan 8.290 nan 0.000 0.545 60 K N 0.888 121.321 120.400 0.056 0.000 2.057 60 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 60 K C 2.346 178.968 176.600 0.036 0.000 1.049 60 K CA 1.439 57.752 56.287 0.043 0.000 0.931 60 K CB -0.278 32.244 32.500 0.037 0.000 0.714 60 K HN 0.278 nan 8.250 nan 0.000 0.440 61 K N -0.201 120.199 120.400 -0.001 0.000 2.026 61 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 61 K C 1.993 178.581 176.600 -0.020 0.000 1.048 61 K CA 1.554 57.828 56.287 -0.022 0.000 0.929 61 K CB -0.223 32.220 32.500 -0.095 0.000 0.713 61 K HN -0.041 nan 8.250 nan 0.000 0.439 62 V N 1.390 121.264 119.914 -0.067 0.000 2.295 62 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 62 V C 2.356 178.511 176.094 0.101 0.000 1.049 62 V CA 2.088 64.392 62.300 0.007 0.000 1.024 62 V CB -0.723 31.101 31.823 0.001 0.000 0.648 62 V HN 0.384 nan 8.190 nan 0.000 0.447 63 A N -0.079 122.829 122.820 0.146 0.000 1.908 63 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 63 A C 1.982 179.738 177.584 0.287 0.000 1.181 63 A CA 2.170 54.374 52.037 0.278 0.000 0.627 63 A CB -0.704 18.427 19.000 0.218 0.000 0.818 63 A HN 0.545 nan 8.150 nan 0.000 0.445 64 D N -0.023 120.479 120.400 0.171 0.000 2.144 64 D HA -0.049 4.591 4.640 -0.000 0.000 0.199 64 D C 2.209 178.585 176.300 0.127 0.000 0.984 64 D CA 1.479 55.568 54.000 0.147 0.000 0.834 64 D CB -0.419 40.438 40.800 0.095 0.000 0.955 64 D HN 0.437 nan 8.370 nan 0.000 0.465 65 A N 0.502 123.381 122.820 0.097 0.000 1.902 65 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 65 A C 2.361 179.969 177.584 0.041 0.000 1.181 65 A CA 0.860 52.936 52.037 0.065 0.000 0.623 65 A CB -0.723 18.310 19.000 0.055 0.000 0.818 65 A HN 0.213 nan 8.150 nan 0.000 0.443 66 L N -0.782 120.462 121.223 0.035 0.000 2.093 66 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 66 L C 2.752 179.480 176.870 -0.236 0.000 1.085 66 L CA 1.603 56.369 54.840 -0.124 0.000 0.755 66 L CB -0.839 41.102 42.059 -0.197 0.000 0.904 66 L HN 0.346 nan 8.230 nan 0.000 0.435 67 T N -0.470 114.107 114.554 0.037 0.000 2.684 67 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 67 T C 1.697 176.436 174.700 0.065 0.000 1.036 67 T CA 1.860 64.044 62.100 0.140 0.000 1.148 67 T CB -0.346 68.757 68.868 0.390 0.000 0.863 67 T HN 0.306 nan 8.240 nan 0.000 0.436 68 N N 1.525 120.286 118.700 0.102 0.000 2.166 68 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 68 N C 1.865 177.484 175.510 0.182 0.000 1.019 68 N CA 1.555 54.701 53.050 0.161 0.000 0.856 68 N CB -0.468 38.087 38.487 0.113 0.000 0.993 68 N HN 0.364 nan 8.380 nan 0.000 0.426 69 A N -0.090 122.784 122.820 0.090 0.000 1.898 69 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 69 A C 2.407 180.095 177.584 0.173 0.000 1.181 69 A CA 1.578 53.691 52.037 0.127 0.000 0.620 69 A CB -0.789 18.258 19.000 0.078 0.000 0.819 69 A HN 0.179 nan 8.150 nan 0.000 0.442 70 V N -0.173 119.752 119.914 0.019 0.000 2.358 70 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 70 V C 2.994 179.055 176.094 -0.056 0.000 1.047 70 V CA 1.765 63.984 62.300 -0.136 0.000 1.035 70 V CB -1.178 30.412 31.823 -0.389 0.000 0.658 70 V HN 0.590 nan 8.190 nan 0.000 0.452 71 A N -1.356 121.450 122.820 -0.023 0.000 2.019 71 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 71 A C 1.641 179.034 177.584 -0.319 0.000 1.164 71 A CA 1.276 53.237 52.037 -0.128 0.000 0.644 71 A CB -0.477 18.464 19.000 -0.097 0.000 0.805 71 A HN 0.710 nan 8.150 nan 0.000 0.449 72 H N -1.271 117.810 119.070 0.018 0.000 2.481 72 H HA 0.205 4.761 4.556 -0.000 0.000 0.273 72 H C 1.263 176.612 175.328 0.035 0.000 1.145 72 H CA 0.087 56.149 56.048 0.023 0.000 0.964 72 H CB 0.372 30.146 29.762 0.020 0.000 1.722 72 H HN 0.221 nan 8.280 nan 0.000 0.573 73 V N 0.878 120.846 119.914 0.091 0.000 2.546 73 V HA -0.221 3.899 4.120 -0.000 0.000 0.254 73 V C 1.041 177.188 176.094 0.088 0.000 1.076 73 V CA 2.083 64.449 62.300 0.111 0.000 1.087 73 V CB 0.078 31.939 31.823 0.062 0.000 0.674 73 V HN 0.458 nan 8.190 nan 0.000 0.470 74 D N -0.910 119.530 120.400 0.066 0.000 2.340 74 D HA 0.108 4.748 4.640 -0.000 0.000 0.217 74 D C 0.346 176.682 176.300 0.059 0.000 1.081 74 D CA 0.374 54.404 54.000 0.051 0.000 0.842 74 D CB 0.555 41.374 40.800 0.033 0.000 0.934 74 D HN 0.527 nan 8.370 nan 0.000 0.511 75 D N -0.198 120.253 120.400 0.086 0.000 2.914 75 D HA 0.164 4.804 4.640 -0.000 0.000 0.349 75 D C 1.435 177.772 176.300 0.062 0.000 1.540 75 D CA -0.081 53.965 54.000 0.077 0.000 0.778 75 D CB 0.194 41.065 40.800 0.118 0.000 1.213 75 D HN -0.189 nan 8.370 nan 0.000 0.451 76 M N 0.097 119.727 119.600 0.050 0.000 2.080 76 M HA -0.025 4.455 4.480 -0.000 0.000 0.260 76 M C -0.808 175.481 176.300 -0.019 0.000 1.068 76 M CA 1.739 57.050 55.300 0.019 0.000 1.109 76 M CB -1.044 31.556 32.600 0.001 0.000 1.342 76 M HN 0.084 nan 8.290 nan 0.000 0.405 77 P HA -0.157 nan 4.420 nan 0.000 0.216 77 P C 0.835 178.119 177.300 -0.027 0.000 1.153 77 P CA 1.498 64.581 63.100 -0.028 0.000 0.858 77 P CB -0.208 31.480 31.700 -0.021 0.000 0.789 78 N N -0.518 118.166 118.700 -0.027 0.000 2.171 78 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 78 N C 1.669 177.135 175.510 -0.073 0.000 1.021 78 N CA 1.362 54.389 53.050 -0.038 0.000 0.854 78 N CB -0.847 37.623 38.487 -0.030 0.000 0.994 78 N HN -0.072 nan 8.380 nan 0.000 0.426 79 A N 0.200 122.953 122.820 -0.112 0.000 1.940 79 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 79 A C 1.799 179.325 177.584 -0.097 0.000 1.176 79 A CA 1.039 52.962 52.037 -0.190 0.000 0.631 79 A CB -0.555 18.279 19.000 -0.276 0.000 0.814 79 A HN 0.380 nan 8.150 nan 0.000 0.446 80 L N -0.770 120.420 121.223 -0.055 0.000 2.700 80 L HA 0.120 4.460 4.340 -0.000 0.000 0.234 80 L C 2.187 179.053 176.870 -0.006 0.000 1.156 80 L CA 0.319 55.144 54.840 -0.026 0.000 0.946 80 L CB 0.044 42.081 42.059 -0.037 0.000 1.216 80 L HN 0.389 nan 8.230 nan 0.000 0.493 81 S N 1.016 116.708 115.700 -0.012 0.000 2.365 81 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 81 S C 2.233 176.850 174.600 0.029 0.000 1.039 81 S CA 1.810 60.013 58.200 0.006 0.000 1.033 81 S CB 0.093 63.293 63.200 0.000 0.000 0.887 81 S HN 0.541 nan 8.310 nan 0.000 0.447 82 A N 1.275 124.113 122.820 0.029 0.000 1.902 82 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 82 A C 2.230 179.861 177.584 0.078 0.000 1.181 82 A CA 1.414 53.479 52.037 0.047 0.000 0.623 82 A CB -0.765 18.257 19.000 0.037 0.000 0.818 82 A HN 0.574 nan 8.150 nan 0.000 0.443 83 L N -0.386 120.895 121.223 0.096 0.000 2.093 83 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 83 L C 2.843 179.860 176.870 0.245 0.000 1.085 83 L CA 1.527 56.482 54.840 0.191 0.000 0.755 83 L CB -0.503 41.649 42.059 0.154 0.000 0.904 83 L HN 0.374 nan 8.230 nan 0.000 0.435 84 S N -0.248 115.523 115.700 0.118 0.000 2.356 84 S HA -0.188 4.281 4.470 -0.000 0.000 0.223 84 S C 1.494 176.129 174.600 0.059 0.000 1.032 84 S CA 1.393 59.642 58.200 0.083 0.000 1.005 84 S CB -0.292 62.922 63.200 0.024 0.000 0.867 84 S HN 0.435 nan 8.310 nan 0.000 0.449 85 D N 1.250 121.689 120.400 0.065 0.000 2.123 85 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 85 D C 1.907 178.224 176.300 0.028 0.000 0.992 85 D CA 0.624 54.672 54.000 0.080 0.000 0.833 85 D CB -0.503 40.365 40.800 0.114 0.000 0.954 85 D HN 0.200 nan 8.370 nan 0.000 0.455 86 L N 0.321 121.573 121.223 0.048 0.000 1.994 86 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 86 L C 2.081 178.892 176.870 -0.098 0.000 1.071 86 L CA 1.949 56.779 54.840 -0.016 0.000 0.745 86 L CB -0.558 41.495 42.059 -0.011 0.000 0.892 86 L HN 0.059 nan 8.230 nan 0.000 0.431 87 H N -0.925 118.138 119.070 -0.013 0.000 2.389 87 H HA 0.034 4.590 4.556 0.000 0.000 0.299 87 H C 2.110 177.269 175.328 -0.280 0.000 1.081 87 H CA 1.381 57.440 56.048 0.017 0.000 1.345 87 H CB -0.342 29.590 29.762 0.285 0.000 1.393 87 H HN 0.504 nan 8.280 nan 0.000 0.520 88 A N 0.233 122.780 122.820 -0.454 0.000 1.872 88 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 88 A C 1.502 178.512 177.584 -0.957 0.000 1.187 88 A CA 1.569 52.867 52.037 -1.231 0.000 0.614 88 A CB -0.148 18.200 19.000 -1.088 0.000 0.826 88 A HN 0.453 nan 8.150 nan 0.000 0.442 89 H N -1.902 117.019 119.070 -0.249 0.000 2.729 89 H HA 0.183 4.739 4.556 0.000 0.000 0.263 89 H C 1.767 177.024 175.328 -0.117 0.000 0.961 89 H CA 1.265 57.217 56.048 -0.160 0.000 1.217 89 H CB 0.399 30.099 29.762 -0.103 0.000 1.447 89 H HN 0.604 nan 8.280 nan 0.000 0.496 90 K N 0.803 121.182 120.400 -0.035 0.000 2.273 90 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 90 K C 1.814 178.371 176.600 -0.071 0.000 1.072 90 K CA 0.121 56.383 56.287 -0.042 0.000 0.953 90 K CB 0.369 32.843 32.500 -0.042 0.000 1.043 90 K HN -0.017 nan 8.250 nan 0.000 0.477 91 L N 0.801 121.955 121.223 -0.114 0.000 2.072 91 L HA 0.085 4.425 4.340 -0.000 0.000 0.205 91 L C 0.411 177.266 176.870 -0.025 0.000 1.079 91 L CA 0.596 55.374 54.840 -0.104 0.000 0.752 91 L CB -0.319 41.613 42.059 -0.212 0.000 0.906 91 L HN 0.210 nan 8.230 nan 0.000 0.436 92 R N -0.272 120.190 120.500 -0.064 0.000 3.264 92 R HA -0.128 4.212 4.340 -0.000 0.000 0.251 92 R C -0.792 175.616 176.300 0.179 0.000 0.971 92 R CA -0.129 55.963 56.100 -0.014 0.000 0.658 92 R CB -2.074 28.227 30.300 0.002 0.000 1.095 92 R HN 0.059 nan 8.270 nan 0.000 0.443 93 V N 1.148 121.162 119.914 0.166 0.000 2.508 93 V HA 0.013 4.133 4.120 -0.000 0.000 0.281 93 V C 1.164 177.396 176.094 0.230 0.000 1.041 93 V CA -0.281 61.960 62.300 -0.099 0.000 1.016 93 V CB 1.235 32.872 31.823 -0.311 0.000 0.984 93 V HN 0.271 nan 8.190 nan 0.000 0.478 94 D N 6.943 127.472 120.400 0.214 0.000 2.493 94 D HA 0.014 4.654 4.640 -0.000 0.000 0.240 94 D C -1.484 174.902 176.300 0.144 0.000 1.142 94 D CA -1.088 53.046 54.000 0.223 0.000 0.872 94 D CB 1.827 42.766 40.800 0.232 0.000 1.173 94 D HN 0.266 nan 8.370 nan 0.000 0.467 95 P HA -0.198 nan 4.420 nan 0.000 0.217 95 P C 1.584 178.953 177.300 0.116 0.000 1.148 95 P CA 1.099 64.182 63.100 -0.029 0.000 0.834 95 P CB -0.036 31.480 31.700 -0.307 0.000 0.783 96 V N -2.235 117.711 119.914 0.052 0.000 2.469 96 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 96 V C 1.844 177.941 176.094 0.007 0.000 1.064 96 V CA 2.068 64.380 62.300 0.021 0.000 1.066 96 V CB -1.526 30.304 31.823 0.012 0.000 0.667 96 V HN 0.105 nan 8.190 nan 0.000 0.461 97 N N 0.227 118.929 118.700 0.004 0.000 2.381 97 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 97 N C 1.637 177.032 175.510 -0.192 0.000 1.025 97 N CA 1.780 54.755 53.050 -0.125 0.000 0.888 97 N CB -0.383 37.984 38.487 -0.200 0.000 0.965 97 N HN 0.625 nan 8.380 nan 0.000 0.438 98 F N 2.222 122.089 119.950 -0.139 0.000 2.161 98 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 98 F C 2.488 178.214 175.800 -0.124 0.000 1.089 98 F CA 1.156 59.073 58.000 -0.138 0.000 1.282 98 F CB -0.181 38.718 39.000 -0.169 0.000 1.010 98 F HN 0.130 nan 8.300 nan 0.000 0.485 99 K N 0.815 121.235 120.400 0.033 0.000 2.148 99 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 99 K C 1.791 178.331 176.600 -0.100 0.000 1.050 99 K CA 1.493 57.761 56.287 -0.032 0.000 0.942 99 K CB -0.648 31.813 32.500 -0.065 0.000 0.724 99 K HN 0.307 nan 8.250 nan 0.000 0.446 100 L N 0.678 121.769 121.223 -0.219 0.000 2.027 100 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 100 L C 2.620 179.413 176.870 -0.129 0.000 1.074 100 L CA 0.665 55.264 54.840 -0.401 0.000 0.745 100 L CB -0.634 41.058 42.059 -0.611 0.000 0.898 100 L HN 0.208 nan 8.230 nan 0.000 0.433 101 L N -0.414 120.743 121.223 -0.110 0.000 2.046 101 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 101 L C 2.584 179.457 176.870 0.005 0.000 1.077 101 L CA 1.734 56.534 54.840 -0.065 0.000 0.747 101 L CB -0.583 41.395 42.059 -0.135 0.000 0.896 101 L HN 0.075 nan 8.230 nan 0.000 0.432 102 S N -0.960 114.755 115.700 0.025 0.000 2.359 102 S HA -0.283 4.187 4.470 -0.000 0.000 0.224 102 S C 1.967 176.635 174.600 0.113 0.000 1.035 102 S CA 1.431 59.672 58.200 0.068 0.000 1.018 102 S CB -0.766 62.472 63.200 0.065 0.000 0.876 102 S HN 0.725 nan 8.310 nan 0.000 0.448 103 H N 0.393 119.480 119.070 0.028 0.000 2.319 103 H HA -0.132 4.423 4.556 -0.000 0.000 0.299 103 H C 2.006 177.380 175.328 0.076 0.000 1.092 103 H CA 1.905 57.994 56.048 0.068 0.000 1.302 103 H CB -0.440 29.368 29.762 0.076 0.000 1.373 103 H HN 0.419 nan 8.280 nan 0.000 0.497 104 C N 0.917 120.240 119.300 0.039 0.000 2.432 104 C HA -0.058 4.402 4.460 -0.000 0.000 0.280 104 C C 2.912 177.857 174.990 -0.075 0.000 1.353 104 C CA -0.075 58.909 59.018 -0.056 0.000 1.766 104 C CB -0.960 26.804 27.740 0.039 0.000 1.924 104 C HN 0.494 nan 8.230 nan 0.000 0.509 105 L N 0.345 121.562 121.223 -0.010 0.000 2.072 105 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 105 L C 2.378 179.249 176.870 0.002 0.000 1.079 105 L CA 1.581 56.446 54.840 0.042 0.000 0.752 105 L CB -1.375 40.754 42.059 0.117 0.000 0.906 105 L HN 0.345 nan 8.230 nan 0.000 0.436 106 L N -1.428 119.784 121.223 -0.018 0.000 2.017 106 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 106 L C 2.514 179.205 176.870 -0.298 0.000 1.073 106 L CA 0.965 55.773 54.840 -0.054 0.000 0.745 106 L CB -0.385 41.700 42.059 0.044 0.000 0.894 106 L HN 0.061 nan 8.230 nan 0.000 0.432 107 V N -0.438 119.272 119.914 -0.341 0.000 2.287 107 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 107 V C 2.542 178.428 176.094 -0.346 0.000 1.053 107 V CA 2.447 64.517 62.300 -0.383 0.000 1.027 107 V CB -0.871 30.725 31.823 -0.378 0.000 0.646 107 V HN 0.515 nan 8.190 nan 0.000 0.447 108 T N 0.324 114.729 114.554 -0.249 0.000 2.684 108 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 108 T C 1.893 176.420 174.700 -0.289 0.000 1.036 108 T CA 1.567 63.542 62.100 -0.208 0.000 1.148 108 T CB -0.312 68.493 68.868 -0.106 0.000 0.863 108 T HN 0.293 nan 8.240 nan 0.000 0.436 109 L N 0.651 121.696 121.223 -0.295 0.000 2.046 109 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 109 L C 3.073 179.634 176.870 -0.515 0.000 1.077 109 L CA 1.288 55.950 54.840 -0.296 0.000 0.747 109 L CB -0.711 41.306 42.059 -0.070 0.000 0.896 109 L HN 0.267 nan 8.230 nan 0.000 0.432 110 A N -0.024 122.257 122.820 -0.899 0.000 1.933 110 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 110 A C 2.450 179.702 177.584 -0.553 0.000 1.175 110 A CA 1.639 52.990 52.037 -1.143 0.000 0.628 110 A CB -0.604 17.632 19.000 -1.273 0.000 0.814 110 A HN 0.411 nan 8.150 nan 0.000 0.444 111 A N -1.662 120.866 122.820 -0.487 0.000 2.119 111 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 111 A C 1.720 178.956 177.584 -0.580 0.000 1.153 111 A CA 1.637 53.388 52.037 -0.477 0.000 0.692 111 A CB -0.598 18.102 19.000 -0.500 0.000 0.799 111 A HN 0.716 nan 8.150 nan 0.000 0.458 112 H N -1.960 116.887 119.070 -0.373 0.000 2.874 112 H HA 0.418 4.974 4.556 -0.000 0.000 0.264 112 H C -0.214 174.996 175.328 -0.197 0.000 1.007 112 H CA 0.097 55.940 56.048 -0.341 0.000 1.207 112 H CB 0.557 29.904 29.762 -0.691 0.000 1.487 112 H HN 0.268 nan 8.280 nan 0.000 0.505 113 L N 2.229 123.408 121.223 -0.075 0.000 2.556 113 L HA 0.245 4.585 4.340 -0.000 0.000 0.243 113 L C -1.789 175.103 176.870 0.036 0.000 1.331 113 L CA -1.375 53.473 54.840 0.014 0.000 0.927 113 L CB 1.483 43.584 42.059 0.070 0.000 1.219 113 L HN 0.041 nan 8.230 nan 0.000 0.490 114 P HA -0.243 nan 4.420 nan 0.000 0.215 114 P C 1.429 178.766 177.300 0.061 0.000 1.157 114 P CA 1.696 64.808 63.100 0.020 0.000 0.874 114 P CB 0.493 32.190 31.700 -0.005 0.000 0.790 115 A N 0.716 123.569 122.820 0.055 0.000 1.872 115 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 115 A C 2.107 179.735 177.584 0.074 0.000 1.187 115 A CA 1.406 53.477 52.037 0.056 0.000 0.614 115 A CB -0.850 18.174 19.000 0.039 0.000 0.826 115 A HN 0.200 nan 8.150 nan 0.000 0.442 116 E N -0.826 119.431 120.200 0.096 0.000 2.285 116 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 116 E C 0.292 176.981 176.600 0.147 0.000 0.997 116 E CA 0.151 56.614 56.400 0.106 0.000 0.845 116 E CB -0.489 29.277 29.700 0.110 0.000 0.782 116 E HN 0.521 nan 8.360 nan 0.000 0.491 117 F N 3.231 123.191 119.950 0.016 0.000 2.666 117 F HA 0.135 4.662 4.527 -0.000 0.000 0.362 117 F C 0.192 176.020 175.800 0.045 0.000 1.190 117 F CA 0.020 58.031 58.000 0.020 0.000 1.328 117 F CB -0.177 38.809 39.000 -0.023 0.000 1.682 117 F HN -0.303 nan 8.300 nan 0.000 0.623 118 T N 3.248 117.754 114.554 -0.079 0.000 2.860 118 T HA 0.080 4.430 4.350 -0.000 0.000 0.299 118 T C -1.179 173.416 174.700 -0.176 0.000 1.045 118 T CA -0.995 61.056 62.100 -0.081 0.000 1.071 118 T CB 1.343 70.184 68.868 -0.045 0.000 0.985 118 T HN 0.167 nan 8.240 nan 0.000 0.537 119 P HA -0.133 nan 4.420 nan 0.000 0.215 119 P C 1.281 178.498 177.300 -0.137 0.000 1.157 119 P CA 1.327 64.358 63.100 -0.115 0.000 0.874 119 P CB -0.018 31.639 31.700 -0.072 0.000 0.790 120 A N -0.791 121.970 122.820 -0.097 0.000 1.908 120 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 120 A C 2.371 179.909 177.584 -0.077 0.000 1.181 120 A CA 2.017 54.009 52.037 -0.075 0.000 0.627 120 A CB -1.711 17.261 19.000 -0.047 0.000 0.818 120 A HN 0.060 nan 8.150 nan 0.000 0.445 121 V N -0.644 119.207 119.914 -0.104 0.000 2.427 121 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 121 V C 2.391 178.403 176.094 -0.136 0.000 1.051 121 V CA 2.188 64.431 62.300 -0.094 0.000 1.048 121 V CB -1.008 30.771 31.823 -0.072 0.000 0.666 121 V HN 0.863 nan 8.190 nan 0.000 0.456 122 H N 0.292 119.059 119.070 -0.506 0.000 2.319 122 H HA -0.191 4.365 4.556 0.000 0.000 0.299 122 H C 2.251 177.480 175.328 -0.164 0.000 1.092 122 H CA 1.528 57.214 56.048 -0.602 0.000 1.302 122 H CB 0.084 29.356 29.762 -0.817 0.000 1.373 122 H HN 0.413 nan 8.280 nan 0.000 0.497 123 A N 0.077 122.869 122.820 -0.047 0.000 1.902 123 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 123 A C 2.583 180.191 177.584 0.041 0.000 1.181 123 A CA 1.714 53.731 52.037 -0.032 0.000 0.623 123 A CB -0.731 18.221 19.000 -0.079 0.000 0.818 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 S N -0.145 115.575 115.700 0.034 0.000 2.368 124 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 124 S C 1.813 176.494 174.600 0.136 0.000 1.030 124 S CA 1.447 59.686 58.200 0.064 0.000 0.999 124 S CB -0.427 62.791 63.200 0.030 0.000 0.844 124 S HN 0.504 nan 8.310 nan 0.000 0.459 125 L N 1.046 122.365 121.223 0.160 0.000 2.093 125 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 125 L C 2.363 179.403 176.870 0.283 0.000 1.085 125 L CA 1.238 56.236 54.840 0.263 0.000 0.755 125 L CB -0.532 41.700 42.059 0.289 0.000 0.904 125 L HN 0.233 nan 8.230 nan 0.000 0.435 126 D N 0.326 120.870 120.400 0.240 0.000 2.123 126 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 126 D C 2.150 178.532 176.300 0.138 0.000 0.992 126 D CA 1.403 55.525 54.000 0.204 0.000 0.833 126 D CB 0.167 41.092 40.800 0.208 0.000 0.954 126 D HN 0.132 nan 8.370 nan 0.000 0.455 127 K N -0.797 119.679 120.400 0.127 0.000 2.057 127 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 127 K C 2.120 178.784 176.600 0.107 0.000 1.049 127 K CA 0.982 57.324 56.287 0.091 0.000 0.931 127 K CB -0.386 32.161 32.500 0.078 0.000 0.714 127 K HN 0.191 nan 8.250 nan 0.000 0.440 128 F N 2.082 122.040 119.950 0.014 0.000 2.069 128 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 128 F C 1.768 177.559 175.800 -0.015 0.000 1.113 128 F CA 1.381 59.376 58.000 -0.009 0.000 1.214 128 F CB -0.329 38.664 39.000 -0.012 0.000 0.978 128 F HN -0.121 nan 8.300 nan 0.000 0.474 129 L N -0.010 121.156 121.223 -0.094 0.000 2.131 129 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 129 L C 2.762 179.532 176.870 -0.166 0.000 1.092 129 L CA 1.090 55.819 54.840 -0.186 0.000 0.759 129 L CB -1.170 40.900 42.059 0.019 0.000 0.903 129 L HN 0.286 nan 8.230 nan 0.000 0.435 130 A N -0.919 121.847 122.820 -0.089 0.000 1.969 130 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 130 A C 2.511 180.009 177.584 -0.144 0.000 1.169 130 A CA 1.849 53.834 52.037 -0.087 0.000 0.635 130 A CB -0.421 18.555 19.000 -0.040 0.000 0.810 130 A HN 0.345 nan 8.150 nan 0.000 0.445 131 S N -0.495 115.102 115.700 -0.173 0.000 2.355 131 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 131 S C 1.908 176.354 174.600 -0.257 0.000 1.031 131 S CA 1.372 59.463 58.200 -0.182 0.000 0.993 131 S CB -0.370 62.745 63.200 -0.142 0.000 0.859 131 S HN 0.339 nan 8.310 nan 0.000 0.453 132 V N 1.616 121.293 119.914 -0.396 0.000 2.343 132 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 132 V C 2.404 178.340 176.094 -0.263 0.000 1.051 132 V CA 1.805 63.885 62.300 -0.367 0.000 1.036 132 V CB -0.861 30.655 31.823 -0.513 0.000 0.654 132 V HN 0.414 nan 8.190 nan 0.000 0.451 133 S N -0.436 115.124 115.700 -0.233 0.000 2.382 133 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 133 S C 2.084 176.437 174.600 -0.412 0.000 1.027 133 S CA 1.934 59.970 58.200 -0.273 0.000 0.991 133 S CB -0.403 62.712 63.200 -0.142 0.000 0.823 133 S HN 0.686 nan 8.310 nan 0.000 0.469 134 T N 2.022 116.407 114.554 -0.282 0.000 2.708 134 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 134 T C 1.938 176.496 174.700 -0.237 0.000 1.037 134 T CA 1.351 63.304 62.100 -0.246 0.000 1.146 134 T CB -0.423 68.345 68.868 -0.167 0.000 0.865 134 T HN 0.192 nan 8.240 nan 0.000 0.435 135 V N 1.475 121.265 119.914 -0.207 0.000 2.295 135 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 135 V C 2.452 178.440 176.094 -0.177 0.000 1.049 135 V CA 1.452 63.657 62.300 -0.158 0.000 1.024 135 V CB -0.634 31.110 31.823 -0.132 0.000 0.648 135 V HN 0.447 nan 8.190 nan 0.000 0.447 136 L N 0.625 121.694 121.223 -0.256 0.000 2.275 136 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 136 L C 2.262 178.944 176.870 -0.314 0.000 1.119 136 L CA 1.794 56.472 54.840 -0.269 0.000 0.790 136 L CB -0.693 41.175 42.059 -0.318 0.000 0.919 136 L HN 0.598 nan 8.230 nan 0.000 0.443 137 T N -6.678 107.588 114.554 -0.478 0.000 3.054 137 T HA 0.102 4.452 4.350 -0.000 0.000 0.255 137 T C 1.641 176.230 174.700 -0.185 0.000 1.035 137 T CA 0.114 61.899 62.100 -0.524 0.000 0.941 137 T CB 0.407 68.703 68.868 -0.954 0.000 1.026 137 T HN 0.012 nan 8.240 nan 0.000 0.533 138 S N 1.986 117.621 115.700 -0.108 0.000 2.442 138 S HA 0.038 4.508 4.470 -0.000 0.000 0.236 138 S C 1.525 176.141 174.600 0.027 0.000 1.007 138 S CA 0.796 58.968 58.200 -0.048 0.000 0.965 138 S CB -0.157 63.011 63.200 -0.053 0.000 0.773 138 S HN 0.588 nan 8.310 nan 0.000 0.504 139 K N -0.491 119.954 120.400 0.076 0.000 2.414 139 K HA 0.245 4.565 4.320 -0.000 0.000 0.204 139 K C 0.506 177.125 176.600 0.030 0.000 1.026 139 K CA -0.163 56.164 56.287 0.066 0.000 1.108 139 K CB 0.161 32.688 32.500 0.044 0.000 0.855 139 K HN 0.328 nan 8.250 nan 0.000 0.517 140 Y N 1.959 122.185 120.300 -0.122 0.000 2.224 140 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 140 Y C 1.198 177.091 175.900 -0.012 0.000 1.146 140 Y CA 0.985 59.017 58.100 -0.112 0.000 1.182 140 Y CB 0.300 38.704 38.460 -0.093 0.000 0.983 140 Y HN 0.128 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.593 120.500 0.154 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.167 56.100 0.112 0.000 0.921 141 R CB 0.000 30.360 30.300 0.100 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535