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 3him_1_B DATA FIRST_RESID 12 DATA SEQUENCE LGTSKAAARI RAAAIEVFAA KGYGATTTRE IAASLDMSPG AVYPHYKTKE DATA SEQUENCE SLLYAISLEG HHSVLAAITA ADFPDIAAPD RLMSTVTAYV TWHADNRASA DATA SEQUENCE RVGQYELRSL SPEHFAIIAD IRRSTTKVFT RIIEAGATAG DFHPFDIEAA DATA SEQUENCE ALAITSLGID VSRWFPSHTY SDPRIIAARY VELALRMVGC AD 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.857 176.870 -0.022 0.000 1.165 12 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 12 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 13 G N -1.727 107.056 108.800 -0.029 0.000 2.408 13 G HA2 0.431 4.354 3.960 -0.062 0.000 0.682 13 G HA3 0.431 4.354 3.960 -0.062 0.000 0.682 13 G C 0.282 175.173 174.900 -0.015 0.000 1.303 13 G CA 1.018 46.110 45.100 -0.014 0.000 0.966 13 G HN 1.914 nan 8.290 nan 0.000 0.560 14 T N -2.062 112.488 114.554 -0.008 0.000 3.092 14 T HA 0.426 4.739 4.350 -0.062 0.000 0.273 14 T C 1.195 175.892 174.700 -0.005 0.000 0.898 14 T CA 1.611 63.706 62.100 -0.009 0.000 0.868 14 T CB -0.167 68.695 68.868 -0.010 0.000 1.228 14 T HN 2.003 nan 8.240 nan 0.000 0.555 15 S N 2.019 117.720 115.700 0.001 0.000 2.626 15 S HA 0.100 4.533 4.470 -0.062 0.000 0.303 15 S C 1.449 176.030 174.600 -0.031 0.000 1.256 15 S CA -0.181 58.018 58.200 -0.002 0.000 1.069 15 S CB 0.369 63.584 63.200 0.025 0.000 0.807 15 S HN 0.338 nan 8.310 nan 0.000 0.500 16 K N 4.199 124.582 120.400 -0.029 0.000 2.148 16 K HA -0.054 4.229 4.320 -0.062 0.000 0.204 16 K C 2.265 178.822 176.600 -0.072 0.000 1.050 16 K CA 1.303 57.567 56.287 -0.039 0.000 0.942 16 K CB -0.801 31.684 32.500 -0.025 0.000 0.724 16 K HN 0.749 nan 8.250 nan 0.000 0.446 17 A N 1.485 124.246 122.820 -0.098 0.000 1.877 17 A HA -0.115 4.168 4.320 -0.062 0.000 0.216 17 A C 2.411 179.773 177.584 -0.371 0.000 1.186 17 A CA 2.093 54.012 52.037 -0.196 0.000 0.620 17 A CB -0.572 18.338 19.000 -0.149 0.000 0.822 17 A HN 0.292 nan 8.150 nan 0.000 0.443 18 A N -0.194 122.373 122.820 -0.422 0.000 1.873 18 A HA 0.187 4.470 4.320 -0.062 0.000 0.215 18 A C 2.525 180.100 177.584 -0.014 0.000 1.186 18 A CA 2.069 53.963 52.037 -0.238 0.000 0.616 18 A CB -1.092 17.844 19.000 -0.106 0.000 0.823 18 A HN 1.102 nan 8.150 nan 0.000 0.442 19 A N -0.178 122.620 122.820 -0.036 0.000 1.908 19 A HA -0.221 4.062 4.320 -0.062 0.000 0.218 19 A C 2.253 179.812 177.584 -0.041 0.000 1.181 19 A CA 1.955 53.978 52.037 -0.022 0.000 0.627 19 A CB -0.514 18.470 19.000 -0.027 0.000 0.818 19 A HN 0.583 nan 8.150 nan 0.000 0.445 20 R N -0.391 120.073 120.500 -0.060 0.000 2.075 20 R HA -0.052 4.250 4.340 -0.062 0.000 0.232 20 R C 1.896 178.158 176.300 -0.064 0.000 1.126 20 R CA 1.642 57.705 56.100 -0.061 0.000 0.963 20 R CB -0.389 29.874 30.300 -0.062 0.000 0.858 20 R HN 0.536 nan 8.270 nan 0.000 0.435 21 I N 0.501 121.038 120.570 -0.055 0.000 2.226 21 I HA -0.259 3.874 4.170 -0.062 0.000 0.245 21 I C 2.505 178.562 176.117 -0.099 0.000 1.100 21 I CA 1.314 62.590 61.300 -0.041 0.000 1.374 21 I CB -0.214 37.821 38.000 0.059 0.000 1.057 21 I HN 0.177 nan 8.210 nan 0.000 0.413 22 R N 0.754 121.203 120.500 -0.085 0.000 2.073 22 R HA -0.132 4.170 4.340 -0.062 0.000 0.234 22 R C 2.481 178.701 176.300 -0.133 0.000 1.134 22 R CA 1.522 57.539 56.100 -0.138 0.000 0.952 22 R CB -0.617 29.630 30.300 -0.088 0.000 0.850 22 R HN 0.363 nan 8.270 nan 0.000 0.433 23 A N 1.541 124.301 122.820 -0.099 0.000 1.883 23 A HA -0.164 4.119 4.320 -0.062 0.000 0.217 23 A C 2.423 179.935 177.584 -0.119 0.000 1.186 23 A CA 1.904 53.883 52.037 -0.096 0.000 0.624 23 A CB -0.705 18.249 19.000 -0.076 0.000 0.822 23 A HN 0.416 nan 8.150 nan 0.000 0.444 24 A N -0.355 122.389 122.820 -0.126 0.000 1.930 24 A HA 0.193 4.476 4.320 -0.062 0.000 0.217 24 A C 2.494 179.940 177.584 -0.229 0.000 1.175 24 A CA 2.016 53.969 52.037 -0.140 0.000 0.627 24 A CB -0.975 17.958 19.000 -0.112 0.000 0.815 24 A HN 1.090 nan 8.150 nan 0.000 0.443 25 A N -0.088 122.531 122.820 -0.335 0.000 1.933 25 A HA -0.077 4.206 4.320 -0.062 0.000 0.218 25 A C 2.094 179.284 177.584 -0.657 0.000 1.175 25 A CA 1.484 53.103 52.037 -0.698 0.000 0.628 25 A CB -0.589 17.922 19.000 -0.814 0.000 0.814 25 A HN 0.493 nan 8.150 nan 0.000 0.444 26 I N -0.211 120.189 120.570 -0.283 0.000 2.127 26 I HA -0.262 3.871 4.170 -0.062 0.000 0.241 26 I C 3.105 179.195 176.117 -0.045 0.000 1.075 26 I CA 1.795 63.048 61.300 -0.079 0.000 1.334 26 I CB -0.622 37.345 38.000 -0.055 0.000 1.040 26 I HN 0.532 nan 8.210 nan 0.000 0.405 27 E N 0.459 120.609 120.200 -0.084 0.000 2.058 27 E HA -0.203 4.110 4.350 -0.062 0.000 0.194 27 E C 2.217 178.801 176.600 -0.028 0.000 0.997 27 E CA 2.186 58.556 56.400 -0.050 0.000 0.801 27 E CB -1.263 28.400 29.700 -0.061 0.000 0.746 27 E HN 0.338 nan 8.360 nan 0.000 0.450 28 V N -0.086 119.775 119.914 -0.088 0.000 2.358 28 V HA -0.139 3.944 4.120 -0.062 0.000 0.246 28 V C 2.435 178.597 176.094 0.113 0.000 1.047 28 V CA 1.689 63.963 62.300 -0.042 0.000 1.035 28 V CB -0.714 31.034 31.823 -0.125 0.000 0.658 28 V HN 0.557 nan 8.190 nan 0.000 0.452 29 F N 1.146 121.121 119.950 0.042 0.000 2.126 29 F HA -0.149 4.344 4.527 -0.057 0.000 0.299 29 F C 2.497 178.343 175.800 0.077 0.000 1.096 29 F CA 1.062 59.115 58.000 0.087 0.000 1.255 29 F CB -1.528 37.554 39.000 0.137 0.000 0.997 29 F HN 0.143 nan 8.300 nan 0.000 0.479 30 A N -0.351 122.608 122.820 0.232 0.000 1.972 30 A HA 0.029 4.312 4.320 -0.062 0.000 0.219 30 A C 2.424 180.075 177.584 0.112 0.000 1.169 30 A CA 1.774 53.894 52.037 0.139 0.000 0.635 30 A CB -1.050 17.995 19.000 0.076 0.000 0.810 30 A HN 0.297 nan 8.150 nan 0.000 0.446 31 A N -0.913 121.965 122.820 0.097 0.000 1.878 31 A HA 0.286 4.569 4.320 -0.062 0.000 0.213 31 A C 2.256 179.888 177.584 0.080 0.000 1.192 31 A CA 2.060 54.140 52.037 0.071 0.000 0.619 31 A CB -0.514 18.512 19.000 0.044 0.000 0.837 31 A HN 0.644 nan 8.150 nan 0.000 0.446 32 K N -0.728 119.732 120.400 0.101 0.000 2.353 32 K HA 0.471 4.754 4.320 -0.062 0.000 0.195 32 K C 1.039 177.701 176.600 0.102 0.000 1.031 32 K CA 1.076 57.416 56.287 0.089 0.000 1.079 32 K CB -0.981 31.567 32.500 0.080 0.000 0.857 32 K HN 2.174 nan 8.250 nan 0.000 0.535 33 G N -0.714 108.170 108.800 0.140 0.000 2.862 33 G HA2 -0.215 3.708 3.960 -0.062 0.000 0.686 33 G HA3 -0.215 3.708 3.960 -0.062 0.000 0.686 33 G C 0.196 175.181 174.900 0.141 0.000 1.134 33 G CA 0.097 45.282 45.100 0.141 0.000 0.791 33 G HN 0.781 nan 8.290 nan 0.000 0.592 34 Y N 2.053 122.330 120.300 -0.037 0.000 2.114 34 Y HA -0.103 4.402 4.550 -0.075 0.000 0.282 34 Y C 2.674 178.488 175.900 -0.144 0.000 1.165 34 Y CA 3.355 61.283 58.100 -0.285 0.000 1.148 34 Y CB -0.447 37.731 38.460 -0.470 0.000 0.972 34 Y HN 0.857 nan 8.280 nan 0.000 0.504 35 G N -0.877 107.887 108.800 -0.061 0.000 2.443 35 G HA2 -0.128 3.795 3.960 -0.062 0.000 0.219 35 G HA3 -0.128 3.795 3.960 -0.062 0.000 0.219 35 G C 1.604 176.445 174.900 -0.099 0.000 1.131 35 G CA 0.722 45.767 45.100 -0.093 0.000 0.775 35 G HN 0.612 nan 8.290 nan 0.000 0.547 36 A N -0.283 122.510 122.820 -0.046 0.000 2.044 36 A HA 0.316 4.599 4.320 -0.062 0.000 0.213 36 A C 1.637 179.216 177.584 -0.008 0.000 1.169 36 A CA 1.238 53.268 52.037 -0.013 0.000 0.724 36 A CB -0.312 18.700 19.000 0.020 0.000 0.840 36 A HN 0.392 nan 8.150 nan 0.000 0.463 37 T N -0.646 113.910 114.554 0.004 0.000 2.913 37 T HA 0.430 4.743 4.350 -0.062 0.000 0.297 37 T C 0.064 174.777 174.700 0.021 0.000 1.029 37 T CA 0.514 62.649 62.100 0.059 0.000 1.104 37 T CB 0.785 69.771 68.868 0.197 0.000 0.964 37 T HN 0.223 nan 8.240 nan 0.000 0.532 38 T N 1.358 115.935 114.554 0.038 0.000 2.932 38 T HA 0.418 4.731 4.350 -0.062 0.000 0.289 38 T C 1.796 176.531 174.700 0.058 0.000 1.039 38 T CA 0.063 62.184 62.100 0.034 0.000 1.024 38 T CB 1.144 70.025 68.868 0.022 0.000 1.090 38 T HN 0.950 nan 8.240 nan 0.000 0.496 39 T N 0.941 115.540 114.554 0.075 0.000 2.778 39 T HA -0.139 4.174 4.350 -0.062 0.000 0.269 39 T C 2.253 176.983 174.700 0.050 0.000 1.050 39 T CA 1.976 64.122 62.100 0.076 0.000 1.137 39 T CB -0.690 68.253 68.868 0.125 0.000 0.860 39 T HN 0.761 nan 8.240 nan 0.000 0.468 40 R N 2.082 122.608 120.500 0.044 0.000 2.081 40 R HA -0.070 4.233 4.340 -0.062 0.000 0.235 40 R C 2.365 178.676 176.300 0.017 0.000 1.131 40 R CA 1.929 58.047 56.100 0.030 0.000 0.960 40 R CB -1.536 28.778 30.300 0.023 0.000 0.856 40 R HN 0.819 nan 8.270 nan 0.000 0.436 41 E N 0.664 120.872 120.200 0.013 0.000 2.049 41 E HA -0.182 4.131 4.350 -0.062 0.000 0.198 41 E C 2.190 178.782 176.600 -0.014 0.000 1.007 41 E CA 1.648 58.050 56.400 0.003 0.000 0.809 41 E CB -0.406 29.299 29.700 0.007 0.000 0.749 41 E HN 0.663 nan 8.360 nan 0.000 0.450 42 I N 1.532 122.085 120.570 -0.027 0.000 2.142 42 I HA -0.241 3.892 4.170 -0.062 0.000 0.240 42 I C 2.719 178.819 176.117 -0.029 0.000 1.078 42 I CA 1.206 62.469 61.300 -0.061 0.000 1.343 42 I CB -0.484 37.449 38.000 -0.112 0.000 1.046 42 I HN 0.023 nan 8.210 nan 0.000 0.405 43 A N 0.720 123.543 122.820 0.005 0.000 1.933 43 A HA -0.139 4.144 4.320 -0.062 0.000 0.218 43 A C 2.515 180.105 177.584 0.010 0.000 1.175 43 A CA 1.868 53.918 52.037 0.022 0.000 0.628 43 A CB -0.775 18.255 19.000 0.049 0.000 0.814 43 A HN 0.456 nan 8.150 nan 0.000 0.444 44 A N 0.311 123.135 122.820 0.006 0.000 1.898 44 A HA -0.059 4.223 4.320 -0.062 0.000 0.216 44 A C 2.481 180.062 177.584 -0.005 0.000 1.181 44 A CA 2.129 54.168 52.037 0.003 0.000 0.620 44 A CB -0.991 18.011 19.000 0.003 0.000 0.819 44 A HN 1.049 nan 8.150 nan 0.000 0.442 45 S N -0.273 115.419 115.700 -0.014 0.000 2.442 45 S HA -0.003 4.429 4.470 -0.062 0.000 0.236 45 S C 1.326 175.913 174.600 -0.022 0.000 1.007 45 S CA 1.273 59.460 58.200 -0.021 0.000 0.965 45 S CB -0.482 62.697 63.200 -0.034 0.000 0.773 45 S HN 0.416 nan 8.310 nan 0.000 0.504 46 L N 1.229 122.441 121.223 -0.019 0.000 2.685 46 L HA 0.236 4.539 4.340 -0.062 0.000 0.233 46 L C -0.244 176.622 176.870 -0.006 0.000 1.173 46 L CA -0.064 54.767 54.840 -0.016 0.000 0.961 46 L CB -0.427 41.621 42.059 -0.018 0.000 1.217 46 L HN 0.151 nan 8.230 nan 0.000 0.478 47 D N 0.457 120.855 120.400 -0.003 0.000 2.772 47 D HA -0.195 4.408 4.640 -0.062 0.000 0.233 47 D C 0.174 176.479 176.300 0.008 0.000 1.143 47 D CA 1.105 55.106 54.000 0.001 0.000 0.700 47 D CB -0.786 40.014 40.800 -0.001 0.000 1.076 47 D HN 0.367 nan 8.370 nan 0.000 0.430 48 M N -0.341 119.267 119.600 0.013 0.000 2.777 48 M HA 0.259 4.702 4.480 -0.062 0.000 0.307 48 M C 0.766 177.080 176.300 0.024 0.000 1.228 48 M CA -0.779 54.535 55.300 0.022 0.000 0.871 48 M CB 1.827 34.447 32.600 0.034 0.000 1.721 48 M HN -0.037 nan 8.290 nan 0.000 0.487 49 S N 0.040 115.757 115.700 0.028 0.000 2.562 49 S HA 0.184 4.617 4.470 -0.062 0.000 0.281 49 S C -2.223 172.399 174.600 0.038 0.000 1.333 49 S CA -0.999 57.216 58.200 0.027 0.000 1.052 49 S CB 0.203 63.417 63.200 0.023 0.000 0.884 49 S HN 0.416 nan 8.310 nan 0.000 0.506 50 P HA -0.044 nan 4.420 nan 0.000 0.217 50 P C 1.519 178.857 177.300 0.063 0.000 1.148 50 P CA 1.579 64.703 63.100 0.041 0.000 0.828 50 P CB -0.368 31.345 31.700 0.022 0.000 0.783 51 G N -0.714 108.115 108.800 0.047 0.000 2.848 51 G HA2 -0.026 3.897 3.960 -0.062 0.000 0.208 51 G HA3 -0.026 3.897 3.960 -0.062 0.000 0.208 51 G C 1.435 176.411 174.900 0.125 0.000 1.152 51 G CA 0.547 45.687 45.100 0.068 0.000 0.789 51 G HN 0.316 nan 8.290 nan 0.000 0.531 52 A N -0.052 122.834 122.820 0.111 0.000 2.119 52 A HA 0.224 4.506 4.320 -0.062 0.000 0.217 52 A C 2.339 180.042 177.584 0.198 0.000 1.153 52 A CA 1.188 53.301 52.037 0.128 0.000 0.692 52 A CB -0.048 19.009 19.000 0.096 0.000 0.799 52 A HN 0.227 nan 8.150 nan 0.000 0.458 53 V N -1.965 118.076 119.914 0.211 0.000 2.725 53 V HA -0.155 3.928 4.120 -0.062 0.000 0.247 53 V C 2.155 178.418 176.094 0.281 0.000 1.058 53 V CA 1.337 63.802 62.300 0.275 0.000 1.080 53 V CB -0.991 30.975 31.823 0.239 0.000 0.713 53 V HN 0.667 nan 8.190 nan 0.000 0.465 54 Y N 2.193 122.559 120.300 0.110 0.000 2.181 54 Y HA -0.198 4.314 4.550 -0.064 0.000 0.284 54 Y C -0.058 175.841 175.900 -0.001 0.000 1.179 54 Y CA 2.114 60.256 58.100 0.069 0.000 1.179 54 Y CB -1.488 36.999 38.460 0.045 0.000 0.973 54 Y HN 0.334 nan 8.280 nan 0.000 0.519 55 P HA -0.124 nan 4.420 nan 0.000 0.219 55 P C 0.623 177.644 177.300 -0.464 0.000 1.146 55 P CA 2.205 65.132 63.100 -0.289 0.000 0.808 55 P CB 0.006 31.493 31.700 -0.354 0.000 0.779 56 H N -3.953 114.973 119.070 -0.240 0.000 2.460 56 H HA 0.180 4.703 4.556 -0.056 0.000 0.297 56 H C -0.067 174.739 175.328 -0.870 0.000 1.023 56 H CA 0.596 56.322 56.048 -0.537 0.000 1.321 56 H CB 0.114 29.574 29.762 -0.504 0.000 1.455 56 H HN 0.053 nan 8.280 nan 0.000 0.539 57 Y N -0.496 119.856 120.300 0.086 0.000 2.322 57 Y HA 0.373 4.892 4.550 -0.051 0.000 0.324 57 Y C 0.777 176.670 175.900 -0.011 0.000 1.027 57 Y CA -0.880 57.255 58.100 0.057 0.000 1.179 57 Y CB 1.109 39.639 38.460 0.117 0.000 1.136 57 Y HN 0.050 nan 8.280 nan 0.000 0.449 58 K N 0.862 121.252 120.400 -0.017 0.000 2.296 58 K HA 0.145 4.428 4.320 -0.062 0.000 0.200 58 K C 0.823 177.526 176.600 0.172 0.000 1.048 58 K CA 1.737 57.910 56.287 -0.191 0.000 0.966 58 K CB -0.207 32.099 32.500 -0.324 0.000 0.754 58 K HN 0.692 nan 8.250 nan 0.000 0.466 59 T N -4.308 110.371 114.554 0.208 0.000 2.906 59 T HA 0.394 4.707 4.350 -0.062 0.000 0.295 59 T C 0.685 175.532 174.700 0.244 0.000 1.075 59 T CA -0.538 61.695 62.100 0.222 0.000 1.005 59 T CB 2.073 71.056 68.868 0.191 0.000 1.136 59 T HN 0.051 nan 8.240 nan 0.000 0.498 60 K N 0.032 120.561 120.400 0.215 0.000 2.063 60 K HA -0.167 4.116 4.320 -0.062 0.000 0.208 60 K C 1.980 178.770 176.600 0.318 0.000 1.048 60 K CA 1.580 58.011 56.287 0.239 0.000 0.928 60 K CB -0.132 32.439 32.500 0.118 0.000 0.713 60 K HN 0.766 nan 8.250 nan 0.000 0.442 61 E N 0.410 120.788 120.200 0.297 0.000 2.150 61 E HA -0.145 4.168 4.350 -0.062 0.000 0.193 61 E C 1.863 178.643 176.600 0.301 0.000 0.985 61 E CA 0.893 57.480 56.400 0.311 0.000 0.814 61 E CB -0.040 29.814 29.700 0.258 0.000 0.752 61 E HN 0.153 nan 8.360 nan 0.000 0.466 62 S N 0.110 115.990 115.700 0.301 0.000 2.382 62 S HA -0.137 4.295 4.470 -0.062 0.000 0.228 62 S C 1.953 176.698 174.600 0.240 0.000 1.027 62 S CA 1.025 59.425 58.200 0.333 0.000 0.991 62 S CB -0.187 63.232 63.200 0.364 0.000 0.823 62 S HN 0.297 nan 8.310 nan 0.000 0.469 63 L N 1.255 122.537 121.223 0.098 0.000 2.072 63 L HA 0.211 4.514 4.340 -0.062 0.000 0.205 63 L C 2.045 178.893 176.870 -0.036 0.000 1.079 63 L CA 1.495 56.149 54.840 -0.310 0.000 0.752 63 L CB -0.912 41.002 42.059 -0.242 0.000 0.906 63 L HN 0.430 nan 8.230 nan 0.000 0.436 64 L N -1.184 120.163 121.223 0.205 0.000 2.017 64 L HA -0.226 4.077 4.340 -0.062 0.000 0.208 64 L C 2.455 179.376 176.870 0.085 0.000 1.073 64 L CA 1.998 56.938 54.840 0.167 0.000 0.745 64 L CB -1.065 40.995 42.059 0.002 0.000 0.894 64 L HN 0.463 nan 8.230 nan 0.000 0.432 65 Y N 0.547 120.824 120.300 -0.038 0.000 2.128 65 Y HA -0.244 4.271 4.550 -0.058 0.000 0.284 65 Y C 2.379 178.221 175.900 -0.097 0.000 1.154 65 Y CA 1.731 59.751 58.100 -0.134 0.000 1.149 65 Y CB -0.938 37.255 38.460 -0.446 0.000 0.976 65 Y HN 0.271 nan 8.280 nan 0.000 0.505 66 A N 0.590 123.265 122.820 -0.242 0.000 1.883 66 A HA -0.212 4.071 4.320 -0.062 0.000 0.217 66 A C 2.376 179.847 177.584 -0.189 0.000 1.186 66 A CA 2.231 54.115 52.037 -0.255 0.000 0.624 66 A CB -1.263 17.724 19.000 -0.022 0.000 0.822 66 A HN 0.580 nan 8.150 nan 0.000 0.444 67 I N -0.851 119.653 120.570 -0.110 0.000 2.163 67 I HA -0.234 3.899 4.170 -0.062 0.000 0.243 67 I C 2.857 178.970 176.117 -0.007 0.000 1.085 67 I CA 1.664 62.942 61.300 -0.036 0.000 1.347 67 I CB -0.241 37.780 38.000 0.035 0.000 1.044 67 I HN 0.413 nan 8.210 nan 0.000 0.408 68 S N 0.631 116.332 115.700 0.002 0.000 2.371 68 S HA -0.138 4.295 4.470 -0.062 0.000 0.224 68 S C 1.974 176.663 174.600 0.148 0.000 1.029 68 S CA 1.002 59.277 58.200 0.126 0.000 0.978 68 S CB -0.276 63.007 63.200 0.140 0.000 0.833 68 S HN 0.312 nan 8.310 nan 0.000 0.466 69 L N 2.196 123.343 121.223 -0.127 0.000 2.017 69 L HA -0.027 4.276 4.340 -0.062 0.000 0.208 69 L C 2.330 179.185 176.870 -0.026 0.000 1.073 69 L CA 2.610 57.348 54.840 -0.170 0.000 0.745 69 L CB -1.019 40.714 42.059 -0.544 0.000 0.894 69 L HN 0.484 nan 8.230 nan 0.000 0.432 70 E N -0.890 119.279 120.200 -0.052 0.000 2.049 70 E HA -0.222 4.091 4.350 -0.062 0.000 0.198 70 E C 2.084 178.745 176.600 0.102 0.000 1.007 70 E CA 1.481 57.890 56.400 0.016 0.000 0.809 70 E CB -0.647 29.053 29.700 -0.001 0.000 0.749 70 E HN 0.592 nan 8.360 nan 0.000 0.450 71 G N 0.159 109.021 108.800 0.104 0.000 2.446 71 G HA2 -0.284 3.639 3.960 -0.062 0.000 0.217 71 G HA3 -0.284 3.639 3.960 -0.062 0.000 0.217 71 G C 1.442 176.284 174.900 -0.096 0.000 1.168 71 G CA 1.150 46.341 45.100 0.151 0.000 0.771 71 G HN 0.347 nan 8.290 nan 0.000 0.551 72 H N -0.553 118.484 119.070 -0.056 0.000 2.321 72 H HA -0.112 4.409 4.556 -0.059 0.000 0.300 72 H C 2.285 177.517 175.328 -0.160 0.000 1.087 72 H CA 1.558 57.528 56.048 -0.130 0.000 1.319 72 H CB -0.385 29.337 29.762 -0.066 0.000 1.379 72 H HN 0.437 nan 8.280 nan 0.000 0.501 73 H N 0.622 119.671 119.070 -0.035 0.000 2.353 73 H HA -0.099 4.418 4.556 -0.065 0.000 0.300 73 H C 2.411 177.658 175.328 -0.135 0.000 1.090 73 H CA 1.494 57.496 56.048 -0.076 0.000 1.327 73 H CB 0.115 29.848 29.762 -0.049 0.000 1.383 73 H HN 0.214 nan 8.280 nan 0.000 0.508 74 S N -0.299 115.384 115.700 -0.028 0.000 2.356 74 S HA -0.124 4.309 4.470 -0.062 0.000 0.223 74 S C 2.362 176.666 174.600 -0.492 0.000 1.032 74 S CA 1.449 59.617 58.200 -0.054 0.000 1.005 74 S CB -0.799 62.571 63.200 0.283 0.000 0.867 74 S HN 0.311 nan 8.310 nan 0.000 0.449 75 V N 1.456 120.730 119.914 -1.067 0.000 2.427 75 V HA -0.041 4.042 4.120 -0.062 0.000 0.248 75 V C 2.318 178.040 176.094 -0.620 0.000 1.051 75 V CA 1.880 63.314 62.300 -1.442 0.000 1.048 75 V CB -0.480 30.153 31.823 -1.984 0.000 0.666 75 V HN 0.593 nan 8.190 nan 0.000 0.456 76 L N 1.153 122.094 121.223 -0.470 0.000 1.989 76 L HA -0.070 4.232 4.340 -0.062 0.000 0.211 76 L C 2.528 179.175 176.870 -0.371 0.000 1.071 76 L CA 2.768 57.398 54.840 -0.351 0.000 0.749 76 L CB -1.240 40.638 42.059 -0.301 0.000 0.890 76 L HN 0.306 nan 8.230 nan 0.000 0.431 77 A N -0.535 122.006 122.820 -0.464 0.000 1.908 77 A HA -0.146 4.137 4.320 -0.062 0.000 0.218 77 A C 2.454 179.899 177.584 -0.232 0.000 1.181 77 A CA 2.089 53.909 52.037 -0.362 0.000 0.627 77 A CB -1.240 17.541 19.000 -0.365 0.000 0.818 77 A HN 0.632 nan 8.150 nan 0.000 0.445 78 A N 0.730 123.414 122.820 -0.227 0.000 1.858 78 A HA -0.126 4.157 4.320 -0.062 0.000 0.216 78 A C 2.171 179.675 177.584 -0.133 0.000 1.190 78 A CA 1.752 53.714 52.037 -0.125 0.000 0.617 78 A CB -0.850 18.099 19.000 -0.084 0.000 0.827 78 A HN 1.023 nan 8.150 nan 0.000 0.443 79 I N -3.248 117.215 120.570 -0.178 0.000 2.546 79 I HA -0.085 4.047 4.170 -0.062 0.000 0.255 79 I C 2.064 178.005 176.117 -0.293 0.000 1.163 79 I CA 1.871 63.044 61.300 -0.211 0.000 1.457 79 I CB -0.951 36.881 38.000 -0.280 0.000 1.092 79 I HN 0.116 nan 8.210 nan 0.000 0.434 80 T N 1.749 116.133 114.554 -0.284 0.000 2.701 80 T HA -0.032 4.281 4.350 -0.062 0.000 0.263 80 T C 2.192 176.714 174.700 -0.297 0.000 1.040 80 T CA 1.746 63.678 62.100 -0.280 0.000 1.147 80 T CB -0.389 68.336 68.868 -0.238 0.000 0.865 80 T HN 0.560 nan 8.240 nan 0.000 0.426 81 A N 1.294 123.968 122.820 -0.243 0.000 2.024 81 A HA 0.116 4.399 4.320 -0.062 0.000 0.220 81 A C 2.439 179.784 177.584 -0.399 0.000 1.164 81 A CA 1.748 53.642 52.037 -0.238 0.000 0.643 81 A CB -0.811 18.122 19.000 -0.113 0.000 0.806 81 A HN 0.519 nan 8.150 nan 0.000 0.451 82 A N -0.977 121.628 122.820 -0.359 0.000 2.169 82 A HA 0.169 4.452 4.320 -0.062 0.000 0.212 82 A C 0.731 177.901 177.584 -0.691 0.000 1.153 82 A CA 0.705 52.515 52.037 -0.379 0.000 0.756 82 A CB -0.221 18.709 19.000 -0.116 0.000 0.813 82 A HN 0.440 nan 8.150 nan 0.000 0.471 83 D N -1.090 118.888 120.400 -0.705 0.000 2.210 83 D HA 0.500 5.103 4.640 -0.062 0.000 0.249 83 D C -1.304 174.539 176.300 -0.761 0.000 1.078 83 D CA -0.187 53.477 54.000 -0.561 0.000 0.875 83 D CB 0.386 40.985 40.800 -0.335 0.000 1.175 83 D HN 0.076 nan 8.370 nan 0.000 0.440 84 F N 3.903 123.835 119.950 -0.031 0.000 2.646 84 F HA 0.319 4.809 4.527 -0.062 0.000 0.364 84 F C -1.703 174.081 175.800 -0.027 0.000 1.137 84 F CA -1.874 56.111 58.000 -0.025 0.000 1.085 84 F CB 2.188 41.179 39.000 -0.015 0.000 1.331 84 F HN 0.270 nan 8.300 nan 0.000 0.472 85 P HA -0.094 nan 4.420 nan 0.000 0.234 85 P C 0.619 177.948 177.300 0.048 0.000 1.167 85 P CA 0.982 64.106 63.100 0.041 0.000 0.763 85 P CB 0.095 31.799 31.700 0.006 0.000 0.835 86 D N -0.859 119.590 120.400 0.081 0.000 2.325 86 D HA 0.016 4.619 4.640 -0.062 0.000 0.225 86 D C 0.753 177.073 176.300 0.032 0.000 1.096 86 D CA -0.200 53.826 54.000 0.044 0.000 0.844 86 D CB -0.664 40.158 40.800 0.036 0.000 0.925 86 D HN 0.243 nan 8.370 nan 0.000 0.513 87 I N -3.658 116.946 120.570 0.056 0.000 3.023 87 I HA 0.768 4.901 4.170 -0.062 0.000 0.312 87 I C -0.221 175.903 176.117 0.012 0.000 1.056 87 I CA -1.866 59.452 61.300 0.030 0.000 1.033 87 I CB 1.794 39.820 38.000 0.043 0.000 1.233 87 I HN -0.159 nan 8.210 nan 0.000 0.462 88 A N 2.167 124.982 122.820 -0.009 0.000 2.531 88 A HA 0.451 4.734 4.320 -0.062 0.000 0.236 88 A C 1.439 178.993 177.584 -0.050 0.000 1.062 88 A CA 0.418 52.427 52.037 -0.046 0.000 0.760 88 A CB 0.244 19.214 19.000 -0.050 0.000 0.995 88 A HN 1.181 nan 8.150 nan 0.000 0.501 89 A N 3.620 126.353 122.820 -0.145 0.000 1.927 89 A HA -0.110 4.173 4.320 -0.062 0.000 0.220 89 A C -0.136 177.435 177.584 -0.023 0.000 1.185 89 A CA 2.240 54.169 52.037 -0.180 0.000 0.639 89 A CB -1.717 16.983 19.000 -0.500 0.000 0.820 89 A HN 0.650 nan 8.150 nan 0.000 0.451 90 P HA -0.114 nan 4.420 nan 0.000 0.217 90 P C 0.681 178.103 177.300 0.203 0.000 1.150 90 P CA 1.367 64.626 63.100 0.265 0.000 0.832 90 P CB -0.098 31.715 31.700 0.189 0.000 0.787 91 D N -0.749 119.723 120.400 0.120 0.000 2.144 91 D HA -0.092 4.511 4.640 -0.062 0.000 0.200 91 D C 2.023 178.415 176.300 0.153 0.000 0.978 91 D CA 0.920 54.991 54.000 0.119 0.000 0.833 91 D CB -0.272 40.578 40.800 0.083 0.000 0.961 91 D HN 0.204 nan 8.370 nan 0.000 0.470 92 R N 0.226 120.815 120.500 0.147 0.000 2.081 92 R HA -0.116 4.187 4.340 -0.062 0.000 0.235 92 R C 2.338 178.733 176.300 0.158 0.000 1.131 92 R CA 0.617 56.803 56.100 0.143 0.000 0.960 92 R CB -0.363 29.994 30.300 0.095 0.000 0.856 92 R HN 0.108 nan 8.270 nan 0.000 0.436 93 L N 0.681 122.035 121.223 0.218 0.000 2.056 93 L HA -0.092 4.211 4.340 -0.062 0.000 0.207 93 L C 2.165 179.158 176.870 0.205 0.000 1.078 93 L CA 1.625 56.611 54.840 0.244 0.000 0.749 93 L CB -0.225 42.003 42.059 0.282 0.000 0.901 93 L HN 0.141 nan 8.230 nan 0.000 0.433 94 M N -1.663 118.045 119.600 0.179 0.000 2.106 94 M HA -0.252 4.191 4.480 -0.062 0.000 0.259 94 M C 2.509 178.908 176.300 0.164 0.000 1.068 94 M CA 2.141 57.534 55.300 0.155 0.000 1.100 94 M CB -0.584 32.096 32.600 0.134 0.000 1.351 94 M HN 0.376 nan 8.290 nan 0.000 0.404 95 S N -0.266 115.535 115.700 0.168 0.000 2.357 95 S HA -0.121 4.312 4.470 -0.062 0.000 0.221 95 S C 1.997 176.682 174.600 0.142 0.000 1.031 95 S CA 1.863 60.162 58.200 0.166 0.000 0.982 95 S CB -0.396 62.932 63.200 0.213 0.000 0.853 95 S HN 0.642 nan 8.310 nan 0.000 0.458 96 T N -0.244 114.387 114.554 0.128 0.000 2.812 96 T HA 0.015 4.328 4.350 -0.062 0.000 0.264 96 T C 1.797 176.704 174.700 0.344 0.000 1.042 96 T CA 1.317 63.478 62.100 0.102 0.000 1.140 96 T CB -0.881 67.929 68.868 -0.098 0.000 0.870 96 T HN 0.185 nan 8.240 nan 0.000 0.445 97 V N 2.157 122.320 119.914 0.415 0.000 2.295 97 V HA -0.204 3.879 4.120 -0.062 0.000 0.246 97 V C 3.055 179.334 176.094 0.308 0.000 1.049 97 V CA 2.377 64.900 62.300 0.372 0.000 1.024 97 V CB -1.444 30.497 31.823 0.198 0.000 0.648 97 V HN 0.576 nan 8.190 nan 0.000 0.447 98 T N 0.668 115.354 114.554 0.221 0.000 2.597 98 T HA -0.287 4.026 4.350 -0.062 0.000 0.267 98 T C 2.053 176.856 174.700 0.172 0.000 1.053 98 T CA 2.072 64.272 62.100 0.166 0.000 1.165 98 T CB -0.599 68.349 68.868 0.132 0.000 0.863 98 T HN 0.596 nan 8.240 nan 0.000 0.427 99 A N 0.252 123.183 122.820 0.184 0.000 1.908 99 A HA -0.117 4.166 4.320 -0.062 0.000 0.218 99 A C 2.134 179.875 177.584 0.261 0.000 1.181 99 A CA 1.741 53.883 52.037 0.176 0.000 0.627 99 A CB -1.043 18.028 19.000 0.119 0.000 0.818 99 A HN 0.579 nan 8.150 nan 0.000 0.445 100 Y N 0.509 120.923 120.300 0.190 0.000 2.114 100 Y HA -0.172 4.345 4.550 -0.055 0.000 0.284 100 Y C 2.481 178.562 175.900 0.302 0.000 1.143 100 Y CA 1.878 60.138 58.100 0.266 0.000 1.135 100 Y CB -0.485 38.231 38.460 0.426 0.000 0.980 100 Y HN 0.066 nan 8.280 nan 0.000 0.499 101 V N -0.563 119.501 119.914 0.250 0.000 2.295 101 V HA -0.333 3.750 4.120 -0.062 0.000 0.246 101 V C 2.277 178.337 176.094 -0.057 0.000 1.049 101 V CA 2.456 64.795 62.300 0.065 0.000 1.024 101 V CB -1.193 30.685 31.823 0.092 0.000 0.648 101 V HN 0.471 nan 8.190 nan 0.000 0.447 102 T N -1.341 113.202 114.554 -0.018 0.000 2.665 102 T HA -0.314 3.999 4.350 -0.062 0.000 0.268 102 T C 1.429 176.066 174.700 -0.104 0.000 1.035 102 T CA 2.216 64.263 62.100 -0.089 0.000 1.151 102 T CB -0.467 68.394 68.868 -0.012 0.000 0.862 102 T HN 0.702 nan 8.240 nan 0.000 0.438 103 W N 1.411 122.601 121.300 -0.182 0.000 2.335 103 W HA -0.193 4.444 4.660 -0.039 0.000 0.311 103 W C 2.442 178.744 176.519 -0.361 0.000 1.213 103 W CA 1.419 58.612 57.345 -0.255 0.000 1.274 103 W CB -0.302 29.000 29.460 -0.264 0.000 1.148 103 W HN 0.367 nan 8.180 nan 0.000 0.498 104 H N -0.538 118.544 119.070 0.021 0.000 2.423 104 H HA -0.048 4.470 4.556 -0.063 0.000 0.297 104 H C 2.138 177.214 175.328 -0.420 0.000 1.075 104 H CA 1.656 57.618 56.048 -0.143 0.000 1.342 104 H CB -0.675 28.959 29.762 -0.214 0.000 1.395 104 H HN 0.305 nan 8.280 nan 0.000 0.530 105 A N 1.090 123.621 122.820 -0.481 0.000 1.840 105 A HA -0.137 4.145 4.320 -0.062 0.000 0.214 105 A C 2.094 179.368 177.584 -0.515 0.000 1.198 105 A CA 1.598 53.124 52.037 -0.852 0.000 0.608 105 A CB -0.261 17.856 19.000 -1.470 0.000 0.839 105 A HN 0.241 nan 8.150 nan 0.000 0.443 106 D N 0.493 120.619 120.400 -0.457 0.000 2.149 106 D HA -0.095 4.508 4.640 -0.062 0.000 0.198 106 D C 0.631 176.644 176.300 -0.479 0.000 0.990 106 D CA 1.079 54.851 54.000 -0.379 0.000 0.839 106 D CB -0.304 40.277 40.800 -0.364 0.000 0.948 106 D HN 0.438 nan 8.370 nan 0.000 0.460 107 N N 0.920 119.159 118.700 -0.767 0.000 2.321 107 N HA 0.043 4.746 4.740 -0.062 0.000 0.242 107 N C 1.400 176.544 175.510 -0.610 0.000 1.141 107 N CA -0.117 52.409 53.050 -0.873 0.000 0.864 107 N CB 0.745 38.208 38.487 -1.708 0.000 1.100 107 N HN 0.372 nan 8.380 nan 0.000 0.510 108 R N 0.321 120.591 120.500 -0.383 0.000 2.105 108 R HA -0.048 4.255 4.340 -0.062 0.000 0.239 108 R C 1.815 178.005 176.300 -0.183 0.000 1.135 108 R CA 1.515 57.480 56.100 -0.225 0.000 0.967 108 R CB -0.408 29.811 30.300 -0.135 0.000 0.861 108 R HN 0.032 nan 8.270 nan 0.000 0.442 109 A N 1.291 124.008 122.820 -0.171 0.000 1.855 109 A HA -0.144 4.139 4.320 -0.062 0.000 0.215 109 A C 2.375 179.884 177.584 -0.125 0.000 1.191 109 A CA 1.625 53.589 52.037 -0.122 0.000 0.613 109 A CB -0.771 18.173 19.000 -0.094 0.000 0.829 109 A HN 0.461 nan 8.150 nan 0.000 0.442 110 S N -0.317 115.293 115.700 -0.151 0.000 2.370 110 S HA -0.086 4.347 4.470 -0.062 0.000 0.226 110 S C 2.169 176.713 174.600 -0.093 0.000 1.033 110 S CA 1.699 59.833 58.200 -0.110 0.000 1.011 110 S CB -0.509 62.615 63.200 -0.127 0.000 0.852 110 S HN 0.820 nan 8.310 nan 0.000 0.457 111 A N 1.706 124.447 122.820 -0.130 0.000 1.877 111 A HA -0.085 4.198 4.320 -0.062 0.000 0.216 111 A C 2.249 179.724 177.584 -0.181 0.000 1.186 111 A CA 1.493 53.503 52.037 -0.045 0.000 0.620 111 A CB -0.679 18.353 19.000 0.054 0.000 0.822 111 A HN 0.616 nan 8.150 nan 0.000 0.443 112 R N -0.758 119.546 120.500 -0.326 0.000 2.083 112 R HA -0.117 4.186 4.340 -0.062 0.000 0.237 112 R C 2.073 178.038 176.300 -0.559 0.000 1.137 112 R CA 1.626 57.269 56.100 -0.763 0.000 0.951 112 R CB -0.629 29.316 30.300 -0.592 0.000 0.851 112 R HN 0.404 nan 8.270 nan 0.000 0.434 113 V N 0.050 119.838 119.914 -0.210 0.000 2.307 113 V HA -0.166 3.917 4.120 -0.062 0.000 0.245 113 V C 2.406 178.478 176.094 -0.036 0.000 1.045 113 V CA 2.118 64.388 62.300 -0.051 0.000 1.024 113 V CB -0.952 30.930 31.823 0.099 0.000 0.651 113 V HN 0.569 nan 8.190 nan 0.000 0.449 114 G N -0.960 107.830 108.800 -0.017 0.000 2.440 114 G HA2 -0.326 3.597 3.960 -0.062 0.000 0.218 114 G HA3 -0.326 3.597 3.960 -0.062 0.000 0.218 114 G C 1.684 176.670 174.900 0.143 0.000 1.154 114 G CA 1.604 46.746 45.100 0.070 0.000 0.767 114 G HN 0.601 nan 8.290 nan 0.000 0.552 115 Q N -0.426 119.411 119.800 0.062 0.000 2.123 115 Q HA 0.113 4.416 4.340 -0.062 0.000 0.196 115 Q C 2.336 178.530 176.000 0.324 0.000 0.958 115 Q CA 1.210 57.136 55.803 0.205 0.000 0.841 115 Q CB -0.654 28.205 28.738 0.201 0.000 0.915 115 Q HN 0.606 nan 8.270 nan 0.000 0.455 116 Y N 1.024 121.364 120.300 0.068 0.000 2.517 116 Y HA 0.178 4.704 4.550 -0.041 0.000 0.281 116 Y C 1.215 177.116 175.900 0.002 0.000 1.125 116 Y CA 0.465 58.592 58.100 0.044 0.000 1.283 116 Y CB 0.716 39.202 38.460 0.043 0.000 1.042 116 Y HN 0.440 nan 8.280 nan 0.000 0.547 117 E N 0.161 120.415 120.200 0.090 0.000 2.496 117 E HA 0.166 4.479 4.350 -0.062 0.000 0.202 117 E C 1.560 178.120 176.600 -0.066 0.000 1.021 117 E CA 0.016 56.362 56.400 -0.091 0.000 1.015 117 E CB 0.105 29.570 29.700 -0.392 0.000 1.102 117 E HN 0.442 nan 8.360 nan 0.000 0.452 118 L N 0.926 122.200 121.223 0.084 0.000 2.131 118 L HA -0.173 4.130 4.340 -0.062 0.000 0.210 118 L C 2.631 179.588 176.870 0.145 0.000 1.092 118 L CA 1.370 56.324 54.840 0.190 0.000 0.759 118 L CB -0.430 41.829 42.059 0.333 0.000 0.903 118 L HN 0.164 nan 8.230 nan 0.000 0.435 119 R N -0.881 119.643 120.500 0.039 0.000 2.193 119 R HA -0.091 4.211 4.340 -0.062 0.000 0.229 119 R C 1.742 178.013 176.300 -0.047 0.000 1.110 119 R CA 1.520 57.593 56.100 -0.046 0.000 0.988 119 R CB -0.584 29.698 30.300 -0.031 0.000 0.871 119 R HN 0.112 nan 8.270 nan 0.000 0.458 120 S N 0.542 116.210 115.700 -0.053 0.000 2.548 120 S HA 0.243 4.676 4.470 -0.062 0.000 0.215 120 S C 0.525 175.130 174.600 0.008 0.000 0.976 120 S CA -0.275 57.896 58.200 -0.048 0.000 0.908 120 S CB 0.069 63.138 63.200 -0.217 0.000 0.781 120 S HN 0.166 nan 8.310 nan 0.000 0.519 121 L N 2.698 123.954 121.223 0.055 0.000 2.397 121 L HA 0.250 4.553 4.340 -0.062 0.000 0.271 121 L C 0.987 177.918 176.870 0.101 0.000 1.148 121 L CA -0.632 54.297 54.840 0.148 0.000 0.825 121 L CB 0.624 42.842 42.059 0.264 0.000 1.117 121 L HN 0.210 nan 8.230 nan 0.000 0.456 122 S N 2.548 118.294 115.700 0.077 0.000 2.572 122 S HA 0.073 4.506 4.470 -0.062 0.000 0.267 122 S C -1.799 172.778 174.600 -0.037 0.000 1.361 122 S CA -0.883 57.280 58.200 -0.061 0.000 1.009 122 S CB 0.552 63.590 63.200 -0.270 0.000 0.888 122 S HN 0.442 nan 8.310 nan 0.000 0.553 123 P HA -0.019 nan 4.420 nan 0.000 0.215 123 P C 1.957 179.260 177.300 0.005 0.000 1.157 123 P CA 2.352 65.447 63.100 -0.007 0.000 0.868 123 P CB -0.458 31.218 31.700 -0.040 0.000 0.788 124 E N -0.599 119.529 120.200 -0.120 0.000 2.077 124 E HA -0.267 4.046 4.350 -0.062 0.000 0.193 124 E C 1.796 178.345 176.600 -0.085 0.000 0.989 124 E CA 1.750 58.074 56.400 -0.126 0.000 0.800 124 E CB -2.014 27.560 29.700 -0.211 0.000 0.746 124 E HN 0.537 nan 8.360 nan 0.000 0.452 125 H N -2.151 116.801 119.070 -0.196 0.000 2.363 125 H HA 0.109 4.630 4.556 -0.059 0.000 0.301 125 H C 2.093 177.410 175.328 -0.019 0.000 1.074 125 H CA 0.959 56.804 56.048 -0.337 0.000 1.354 125 H CB -0.053 29.376 29.762 -0.555 0.000 1.397 125 H HN 0.452 nan 8.280 nan 0.000 0.516 126 F N 1.733 121.708 119.950 0.041 0.000 2.126 126 F HA -0.220 4.268 4.527 -0.065 0.000 0.299 126 F C 2.501 178.308 175.800 0.012 0.000 1.096 126 F CA 1.166 59.181 58.000 0.026 0.000 1.255 126 F CB -0.375 38.627 39.000 0.003 0.000 0.997 126 F HN 0.095 nan 8.300 nan 0.000 0.479 127 A N 0.285 123.152 122.820 0.079 0.000 1.972 127 A HA -0.136 4.147 4.320 -0.062 0.000 0.219 127 A C 2.263 179.802 177.584 -0.076 0.000 1.169 127 A CA 1.863 53.892 52.037 -0.014 0.000 0.635 127 A CB -1.123 17.906 19.000 0.048 0.000 0.810 127 A HN 0.514 nan 8.150 nan 0.000 0.446 128 I N -0.246 120.313 120.570 -0.018 0.000 2.286 128 I HA -0.177 3.956 4.170 -0.062 0.000 0.245 128 I C 2.081 178.163 176.117 -0.058 0.000 1.104 128 I CA 0.639 61.950 61.300 0.018 0.000 1.397 128 I CB -0.164 37.925 38.000 0.148 0.000 1.072 128 I HN 0.223 nan 8.210 nan 0.000 0.417 129 I N 1.080 121.573 120.570 -0.128 0.000 2.252 129 I HA -0.234 3.898 4.170 -0.062 0.000 0.245 129 I C 2.841 178.711 176.117 -0.412 0.000 1.102 129 I CA 1.618 62.724 61.300 -0.323 0.000 1.385 129 I CB -1.542 36.223 38.000 -0.392 0.000 1.064 129 I HN 0.163 nan 8.210 nan 0.000 0.414 130 A N 0.502 123.035 122.820 -0.478 0.000 1.933 130 A HA -0.278 4.005 4.320 -0.062 0.000 0.218 130 A C 2.118 179.578 177.584 -0.206 0.000 1.175 130 A CA 2.159 53.952 52.037 -0.408 0.000 0.628 130 A CB -0.808 17.886 19.000 -0.510 0.000 0.814 130 A HN 0.434 nan 8.150 nan 0.000 0.444 131 D N -0.097 120.208 120.400 -0.158 0.000 2.117 131 D HA -0.128 4.475 4.640 -0.062 0.000 0.197 131 D C 1.687 177.944 176.300 -0.071 0.000 0.987 131 D CA 1.472 55.420 54.000 -0.085 0.000 0.829 131 D CB -0.236 40.532 40.800 -0.053 0.000 0.961 131 D HN 0.496 nan 8.370 nan 0.000 0.460 132 I N -0.201 120.320 120.570 -0.082 0.000 2.286 132 I HA -0.215 3.917 4.170 -0.062 0.000 0.248 132 I C 2.531 178.633 176.117 -0.026 0.000 1.115 132 I CA 0.894 62.164 61.300 -0.049 0.000 1.392 132 I CB -0.217 37.767 38.000 -0.026 0.000 1.065 132 I HN -0.033 nan 8.210 nan 0.000 0.418 133 R N 0.562 121.038 120.500 -0.040 0.000 2.081 133 R HA -0.169 4.134 4.340 -0.062 0.000 0.235 133 R C 2.821 179.125 176.300 0.006 0.000 1.131 133 R CA 1.887 58.003 56.100 0.027 0.000 0.960 133 R CB -0.646 29.661 30.300 0.010 0.000 0.856 133 R HN 0.364 nan 8.270 nan 0.000 0.436 134 R N 0.637 121.121 120.500 -0.027 0.000 2.091 134 R HA -0.095 4.208 4.340 -0.062 0.000 0.238 134 R C 2.221 178.505 176.300 -0.027 0.000 1.136 134 R CA 2.116 58.204 56.100 -0.020 0.000 0.959 134 R CB -1.533 28.750 30.300 -0.028 0.000 0.856 134 R HN 0.234 nan 8.270 nan 0.000 0.437 135 S N 0.064 115.740 115.700 -0.041 0.000 2.382 135 S HA -0.138 4.295 4.470 -0.062 0.000 0.228 135 S C 2.212 176.759 174.600 -0.088 0.000 1.027 135 S CA 1.634 59.797 58.200 -0.062 0.000 0.991 135 S CB -0.225 62.934 63.200 -0.068 0.000 0.823 135 S HN 0.728 nan 8.310 nan 0.000 0.469 136 T N 1.979 116.491 114.554 -0.070 0.000 2.708 136 T HA -0.104 4.209 4.350 -0.062 0.000 0.266 136 T C 2.055 176.705 174.700 -0.083 0.000 1.037 136 T CA 1.800 63.845 62.100 -0.092 0.000 1.146 136 T CB -0.729 68.140 68.868 0.002 0.000 0.865 136 T HN 0.429 nan 8.240 nan 0.000 0.435 137 T N 1.576 116.129 114.554 -0.001 0.000 2.746 137 T HA -0.042 4.271 4.350 -0.062 0.000 0.267 137 T C 2.552 177.266 174.700 0.022 0.000 1.039 137 T CA 1.734 63.866 62.100 0.054 0.000 1.142 137 T CB -0.461 68.431 68.868 0.041 0.000 0.866 137 T HN 0.573 nan 8.240 nan 0.000 0.444 138 K N 1.176 121.557 120.400 -0.032 0.000 2.209 138 K HA 0.001 4.283 4.320 -0.062 0.000 0.204 138 K C 2.405 178.951 176.600 -0.091 0.000 1.048 138 K CA 1.241 57.502 56.287 -0.043 0.000 0.940 138 K CB -1.426 31.046 32.500 -0.047 0.000 0.729 138 K HN 0.358 nan 8.250 nan 0.000 0.451 139 V N 0.010 119.808 119.914 -0.194 0.000 2.343 139 V HA -0.186 3.897 4.120 -0.062 0.000 0.247 139 V C 2.326 178.225 176.094 -0.324 0.000 1.051 139 V CA 1.822 63.925 62.300 -0.328 0.000 1.036 139 V CB -0.714 30.785 31.823 -0.540 0.000 0.654 139 V HN 0.591 nan 8.190 nan 0.000 0.451 140 F N 1.056 120.931 119.950 -0.125 0.000 2.187 140 F HA -0.114 4.374 4.527 -0.065 0.000 0.295 140 F C 2.813 178.580 175.800 -0.055 0.000 1.091 140 F CA 1.616 59.552 58.000 -0.106 0.000 1.308 140 F CB -1.426 37.477 39.000 -0.162 0.000 1.030 140 F HN 0.280 nan 8.300 nan 0.000 0.487 141 T N -1.383 113.239 114.554 0.113 0.000 2.788 141 T HA -0.183 4.129 4.350 -0.062 0.000 0.268 141 T C 2.291 177.022 174.700 0.052 0.000 1.044 141 T CA 1.718 63.859 62.100 0.070 0.000 1.139 141 T CB -0.996 67.896 68.868 0.040 0.000 0.867 141 T HN 0.258 nan 8.240 nan 0.000 0.454 142 R N 1.283 121.792 120.500 0.016 0.000 2.083 142 R HA 0.137 4.440 4.340 -0.062 0.000 0.237 142 R C 2.552 178.869 176.300 0.029 0.000 1.137 142 R CA 1.848 57.950 56.100 0.002 0.000 0.951 142 R CB -1.628 28.649 30.300 -0.038 0.000 0.851 142 R HN 0.690 nan 8.270 nan 0.000 0.434 143 I N 0.339 120.939 120.570 0.050 0.000 2.226 143 I HA -0.218 3.914 4.170 -0.062 0.000 0.245 143 I C 2.508 178.755 176.117 0.217 0.000 1.100 143 I CA 1.631 62.996 61.300 0.108 0.000 1.374 143 I CB -0.222 37.861 38.000 0.138 0.000 1.057 143 I HN 0.266 nan 8.210 nan 0.000 0.413 144 I N 0.340 121.056 120.570 0.242 0.000 2.226 144 I HA -0.270 3.862 4.170 -0.062 0.000 0.245 144 I C 2.417 178.683 176.117 0.248 0.000 1.100 144 I CA 1.448 62.942 61.300 0.324 0.000 1.374 144 I CB -0.446 37.641 38.000 0.144 0.000 1.057 144 I HN 0.245 nan 8.210 nan 0.000 0.413 145 E N 1.060 121.332 120.200 0.120 0.000 2.058 145 E HA -0.240 4.073 4.350 -0.062 0.000 0.194 145 E C 2.389 179.002 176.600 0.020 0.000 0.997 145 E CA 1.383 57.819 56.400 0.061 0.000 0.801 145 E CB -0.237 29.483 29.700 0.033 0.000 0.746 145 E HN 0.517 nan 8.360 nan 0.000 0.450 146 A N 1.129 123.950 122.820 0.002 0.000 1.892 146 A HA -0.182 4.101 4.320 -0.062 0.000 0.218 146 A C 2.446 179.940 177.584 -0.150 0.000 1.188 146 A CA 1.994 53.996 52.037 -0.059 0.000 0.631 146 A CB -1.294 17.673 19.000 -0.056 0.000 0.822 146 A HN 0.391 nan 8.150 nan 0.000 0.447 147 G N -0.982 107.663 108.800 -0.257 0.000 2.422 147 G HA2 0.070 3.993 3.960 -0.062 0.000 0.218 147 G HA3 0.070 3.993 3.960 -0.062 0.000 0.218 147 G C 1.692 176.382 174.900 -0.351 0.000 1.140 147 G CA 1.349 46.049 45.100 -0.667 0.000 0.775 147 G HN 0.809 nan 8.290 nan 0.000 0.545 148 A N 0.466 123.233 122.820 -0.088 0.000 1.877 148 A HA -0.013 4.270 4.320 -0.062 0.000 0.216 148 A C 2.509 180.053 177.584 -0.067 0.000 1.186 148 A CA 2.377 54.388 52.037 -0.042 0.000 0.620 148 A CB -0.998 18.020 19.000 0.031 0.000 0.822 148 A HN 0.263 nan 8.150 nan 0.000 0.443 149 T N 0.211 114.728 114.554 -0.062 0.000 2.759 149 T HA -0.031 4.282 4.350 -0.062 0.000 0.269 149 T C 1.881 176.539 174.700 -0.069 0.000 1.042 149 T CA 1.558 63.627 62.100 -0.052 0.000 1.140 149 T CB -0.287 68.554 68.868 -0.045 0.000 0.864 149 T HN 0.574 nan 8.240 nan 0.000 0.455 150 A N -0.012 122.738 122.820 -0.117 0.000 2.251 150 A HA 0.536 4.819 4.320 -0.062 0.000 0.209 150 A C 1.945 179.461 177.584 -0.114 0.000 1.187 150 A CA 0.818 52.783 52.037 -0.119 0.000 0.823 150 A CB -0.583 18.321 19.000 -0.159 0.000 0.846 150 A HN 0.681 nan 8.150 nan 0.000 0.486 151 G N -0.270 108.458 108.800 -0.121 0.000 2.162 151 G HA2 -0.296 3.627 3.960 -0.062 0.000 0.260 151 G HA3 -0.296 3.627 3.960 -0.062 0.000 0.260 151 G C 0.509 175.299 174.900 -0.184 0.000 0.976 151 G CA 0.678 45.726 45.100 -0.087 0.000 0.655 151 G HN 0.443 nan 8.290 nan 0.000 0.533 152 D N -0.709 119.520 120.400 -0.284 0.000 2.183 152 D HA 0.124 4.727 4.640 -0.062 0.000 0.203 152 D C 0.751 176.912 176.300 -0.231 0.000 0.969 152 D CA 0.869 54.685 54.000 -0.308 0.000 0.842 152 D CB 0.052 40.528 40.800 -0.539 0.000 0.957 152 D HN 0.337 nan 8.370 nan 0.000 0.484 153 F N -0.126 119.562 119.950 -0.435 0.000 2.538 153 F HA 0.337 4.827 4.527 -0.062 0.000 0.325 153 F C 0.695 176.046 175.800 -0.747 0.000 1.066 153 F CA -1.081 56.658 58.000 -0.434 0.000 0.946 153 F CB 1.155 40.040 39.000 -0.191 0.000 1.199 153 F HN -0.077 nan 8.300 nan 0.000 0.473 154 H N 0.877 120.018 119.070 0.119 0.000 2.511 154 H HA 0.230 4.749 4.556 -0.062 0.000 0.228 154 H C -2.607 172.645 175.328 -0.126 0.000 1.424 154 H CA -1.460 54.574 56.048 -0.024 0.000 1.321 154 H CB 0.303 30.020 29.762 -0.075 0.000 1.720 154 H HN 0.233 nan 8.280 nan 0.000 0.512 155 P HA 0.018 nan 4.420 nan 0.000 0.271 155 P C 0.812 178.079 177.300 -0.056 0.000 1.216 155 P CA -0.186 62.892 63.100 -0.037 0.000 0.776 155 P CB 0.995 32.701 31.700 0.010 0.000 0.881 156 F N 0.233 120.192 119.950 0.016 0.000 2.102 156 F HA -0.070 4.420 4.527 -0.062 0.000 0.298 156 F C 1.323 177.128 175.800 0.009 0.000 1.105 156 F CA 1.872 59.880 58.000 0.013 0.000 1.239 156 F CB 0.049 39.048 39.000 -0.002 0.000 0.991 156 F HN 0.263 nan 8.300 nan 0.000 0.474 157 D N -0.989 119.530 120.400 0.198 0.000 2.613 157 D HA 0.181 4.784 4.640 -0.062 0.000 0.230 157 D C 0.703 177.042 176.300 0.065 0.000 1.365 157 D CA -0.113 53.954 54.000 0.111 0.000 0.976 157 D CB 0.930 41.787 40.800 0.095 0.000 1.415 157 D HN 0.056 nan 8.370 nan 0.000 0.589 158 I N 2.793 123.393 120.570 0.049 0.000 2.179 158 I HA -0.232 3.901 4.170 -0.062 0.000 0.242 158 I C 2.704 178.834 176.117 0.022 0.000 1.088 158 I CA 1.792 63.113 61.300 0.035 0.000 1.357 158 I CB -0.186 37.839 38.000 0.041 0.000 1.051 158 I HN 0.573 nan 8.210 nan 0.000 0.409 159 E N 1.245 121.458 120.200 0.022 0.000 2.077 159 E HA -0.180 4.133 4.350 -0.062 0.000 0.193 159 E C 2.306 178.907 176.600 0.001 0.000 0.989 159 E CA 1.481 57.889 56.400 0.013 0.000 0.800 159 E CB -0.903 28.805 29.700 0.015 0.000 0.746 159 E HN 0.607 nan 8.360 nan 0.000 0.452 160 A N 0.904 123.726 122.820 0.004 0.000 1.908 160 A HA 0.203 4.485 4.320 -0.062 0.000 0.218 160 A C 2.830 180.395 177.584 -0.031 0.000 1.181 160 A CA 2.616 54.647 52.037 -0.010 0.000 0.627 160 A CB -0.748 18.251 19.000 -0.001 0.000 0.818 160 A HN 1.017 nan 8.150 nan 0.000 0.445 161 A N -0.220 122.583 122.820 -0.028 0.000 1.873 161 A HA 0.186 4.469 4.320 -0.062 0.000 0.215 161 A C 2.527 180.044 177.584 -0.110 0.000 1.186 161 A CA 2.085 54.081 52.037 -0.069 0.000 0.616 161 A CB -1.053 17.907 19.000 -0.066 0.000 0.823 161 A HN 1.053 nan 8.150 nan 0.000 0.442 162 A N -0.261 122.516 122.820 -0.070 0.000 1.877 162 A HA -0.036 4.247 4.320 -0.062 0.000 0.216 162 A C 2.157 179.678 177.584 -0.105 0.000 1.186 162 A CA 1.764 53.756 52.037 -0.076 0.000 0.620 162 A CB -0.744 18.265 19.000 0.016 0.000 0.822 162 A HN 0.855 nan 8.150 nan 0.000 0.443 163 L N 0.013 121.200 121.223 -0.059 0.000 1.990 163 L HA -0.156 4.147 4.340 -0.062 0.000 0.213 163 L C 2.609 179.430 176.870 -0.082 0.000 1.072 163 L CA 2.658 57.469 54.840 -0.049 0.000 0.755 163 L CB -0.904 41.140 42.059 -0.025 0.000 0.889 163 L HN 0.336 nan 8.230 nan 0.000 0.432 164 A N -0.368 122.391 122.820 -0.101 0.000 1.908 164 A HA -0.196 4.087 4.320 -0.062 0.000 0.218 164 A C 2.292 179.769 177.584 -0.178 0.000 1.181 164 A CA 2.256 54.220 52.037 -0.122 0.000 0.627 164 A CB -0.992 17.935 19.000 -0.122 0.000 0.818 164 A HN 0.580 nan 8.150 nan 0.000 0.445 165 I N 0.163 120.575 120.570 -0.264 0.000 2.252 165 I HA -0.227 3.906 4.170 -0.062 0.000 0.245 165 I C 2.872 178.800 176.117 -0.315 0.000 1.102 165 I CA 1.811 62.873 61.300 -0.398 0.000 1.385 165 I CB -0.420 37.158 38.000 -0.703 0.000 1.064 165 I HN 0.560 nan 8.210 nan 0.000 0.414 166 T N -2.671 111.718 114.554 -0.275 0.000 2.821 166 T HA -0.172 4.141 4.350 -0.062 0.000 0.267 166 T C 2.046 176.822 174.700 0.126 0.000 1.046 166 T CA 1.395 63.471 62.100 -0.040 0.000 1.139 166 T CB -0.526 68.335 68.868 -0.011 0.000 0.871 166 T HN 0.277 nan 8.240 nan 0.000 0.454 167 S N 1.190 116.900 115.700 0.017 0.000 2.359 167 S HA -0.023 4.410 4.470 -0.062 0.000 0.224 167 S C 2.066 176.679 174.600 0.022 0.000 1.035 167 S CA 1.124 59.336 58.200 0.021 0.000 1.018 167 S CB -0.726 62.471 63.200 -0.005 0.000 0.876 167 S HN 0.567 nan 8.310 nan 0.000 0.448 168 L N 0.828 122.042 121.223 -0.015 0.000 2.012 168 L HA -0.024 4.278 4.340 -0.062 0.000 0.210 168 L C 2.906 179.854 176.870 0.130 0.000 1.073 168 L CA 1.351 56.196 54.840 0.009 0.000 0.748 168 L CB -1.167 40.722 42.059 -0.283 0.000 0.891 168 L HN 0.510 nan 8.230 nan 0.000 0.431 169 G N 0.243 109.104 108.800 0.102 0.000 2.433 169 G HA2 -0.240 3.683 3.960 -0.062 0.000 0.216 169 G HA3 -0.240 3.683 3.960 -0.062 0.000 0.216 169 G C 1.580 176.031 174.900 -0.748 0.000 1.186 169 G CA 0.821 45.799 45.100 -0.204 0.000 0.779 169 G HN 0.286 nan 8.290 nan 0.000 0.543 170 I N 0.723 120.892 120.570 -0.668 0.000 2.264 170 I HA -0.158 3.974 4.170 -0.062 0.000 0.248 170 I C 2.346 178.334 176.117 -0.214 0.000 1.111 170 I CA 1.579 62.505 61.300 -0.623 0.000 1.382 170 I CB -0.157 37.756 38.000 -0.145 0.000 1.060 170 I HN 0.146 nan 8.210 nan 0.000 0.418 171 D N 0.084 120.462 120.400 -0.036 0.000 2.269 171 D HA -0.111 4.491 4.640 -0.062 0.000 0.208 171 D C 2.169 178.500 176.300 0.052 0.000 0.963 171 D CA 0.545 54.623 54.000 0.129 0.000 0.864 171 D CB 0.232 41.182 40.800 0.250 0.000 0.936 171 D HN 0.026 nan 8.370 nan 0.000 0.505 172 V N 0.043 119.889 119.914 -0.114 0.000 2.380 172 V HA -0.270 3.813 4.120 -0.062 0.000 0.251 172 V C 2.332 178.086 176.094 -0.566 0.000 1.063 172 V CA 1.912 63.834 62.300 -0.629 0.000 1.055 172 V CB -0.533 31.027 31.823 -0.439 0.000 0.657 172 V HN 0.232 nan 8.190 nan 0.000 0.455 173 S N -1.220 114.342 115.700 -0.231 0.000 2.447 173 S HA -0.152 4.281 4.470 -0.062 0.000 0.233 173 S C 2.017 176.592 174.600 -0.041 0.000 1.006 173 S CA 1.260 59.395 58.200 -0.107 0.000 0.957 173 S CB -0.265 62.954 63.200 0.032 0.000 0.773 173 S HN 0.581 nan 8.310 nan 0.000 0.507 174 R N 0.614 121.132 120.500 0.030 0.000 2.055 174 R HA -0.027 4.276 4.340 -0.062 0.000 0.226 174 R C 2.252 178.648 176.300 0.159 0.000 1.135 174 R CA 1.551 57.760 56.100 0.181 0.000 0.959 174 R CB -0.215 30.253 30.300 0.279 0.000 0.854 174 R HN 0.694 nan 8.270 nan 0.000 0.431 175 W N -0.546 120.845 121.300 0.151 0.000 2.996 175 W HA 0.167 4.798 4.660 -0.048 0.000 0.270 175 W C -0.090 176.505 176.519 0.128 0.000 1.280 175 W CA -0.798 56.621 57.345 0.122 0.000 1.549 175 W CB -0.533 28.996 29.460 0.116 0.000 1.079 175 W HN -0.153 nan 8.180 nan 0.000 0.629 176 F N 6.067 125.700 119.950 -0.528 0.000 2.429 176 F HA 0.420 4.902 4.527 -0.074 0.000 0.348 176 F C -1.784 173.911 175.800 -0.175 0.000 1.109 176 F CA -2.608 55.097 58.000 -0.492 0.000 1.232 176 F CB 0.564 39.044 39.000 -0.866 0.000 1.157 176 F HN -0.348 nan 8.300 nan 0.000 0.564 177 P HA 0.226 nan 4.420 nan 0.000 0.281 177 P C -1.421 175.686 177.300 -0.322 0.000 1.249 177 P CA -0.422 61.991 63.100 -1.144 0.000 0.810 177 P CB 1.582 32.660 31.700 -1.036 0.000 1.008 178 S N 0.565 116.224 115.700 -0.068 0.000 2.766 178 S HA 0.319 4.752 4.470 -0.062 0.000 0.307 178 S C 1.256 175.771 174.600 -0.142 0.000 1.121 178 S CA -0.549 57.651 58.200 -0.001 0.000 0.980 178 S CB 0.384 63.719 63.200 0.225 0.000 1.159 178 S HN 0.419 nan 8.310 nan 0.000 0.546 179 H N 0.852 119.905 119.070 -0.028 0.000 2.353 179 H HA -0.029 4.492 4.556 -0.058 0.000 0.300 179 H C 2.024 177.279 175.328 -0.122 0.000 1.090 179 H CA 2.164 58.170 56.048 -0.069 0.000 1.327 179 H CB -0.731 28.993 29.762 -0.063 0.000 1.383 179 H HN 0.710 nan 8.280 nan 0.000 0.508 180 T N 0.182 114.685 114.554 -0.086 0.000 2.812 180 T HA -0.101 4.212 4.350 -0.062 0.000 0.264 180 T C 0.123 174.551 174.700 -0.453 0.000 1.042 180 T CA 0.945 62.807 62.100 -0.397 0.000 1.140 180 T CB -0.158 68.266 68.868 -0.740 0.000 0.870 180 T HN 0.186 nan 8.240 nan 0.000 0.445 181 Y N 1.401 121.775 120.300 0.124 0.000 2.464 181 Y HA 0.471 4.983 4.550 -0.064 0.000 0.326 181 Y C 0.904 176.828 175.900 0.041 0.000 0.969 181 Y CA -1.306 56.918 58.100 0.207 0.000 1.270 181 Y CB 1.166 39.888 38.460 0.436 0.000 1.103 181 Y HN 0.083 nan 8.280 nan 0.000 0.491 182 S N -1.190 114.569 115.700 0.097 0.000 2.666 182 S HA 0.122 4.555 4.470 -0.062 0.000 0.239 182 S C -0.282 174.410 174.600 0.153 0.000 1.031 182 S CA -0.358 57.742 58.200 -0.167 0.000 1.015 182 S CB 0.412 63.523 63.200 -0.148 0.000 0.981 182 S HN 0.475 nan 8.310 nan 0.000 0.547 183 D N 2.510 123.090 120.400 0.300 0.000 2.414 183 D HA 0.436 5.039 4.640 -0.062 0.000 0.232 183 D C -2.006 174.471 176.300 0.296 0.000 1.070 183 D CA -2.295 51.867 54.000 0.270 0.000 0.839 183 D CB 2.041 42.940 40.800 0.165 0.000 1.079 183 D HN -0.104 nan 8.370 nan 0.000 0.521 184 P HA -0.154 nan 4.420 nan 0.000 0.217 184 P C 1.128 178.414 177.300 -0.024 0.000 1.151 184 P CA 1.193 64.243 63.100 -0.084 0.000 0.849 184 P CB 0.325 31.924 31.700 -0.170 0.000 0.787 185 R N -0.915 119.607 120.500 0.036 0.000 2.092 185 R HA -0.027 4.276 4.340 -0.062 0.000 0.231 185 R C 2.433 178.769 176.300 0.060 0.000 1.119 185 R CA 1.100 57.225 56.100 0.042 0.000 0.970 185 R CB -0.801 29.530 30.300 0.052 0.000 0.864 185 R HN 0.249 nan 8.270 nan 0.000 0.440 186 I N 0.190 120.824 120.570 0.108 0.000 2.202 186 I HA -0.248 3.885 4.170 -0.062 0.000 0.242 186 I C 2.309 178.472 176.117 0.076 0.000 1.091 186 I CA 0.867 62.257 61.300 0.150 0.000 1.368 186 I CB -0.227 37.926 38.000 0.254 0.000 1.058 186 I HN 0.108 nan 8.210 nan 0.000 0.410 187 I N 1.358 121.930 120.570 0.004 0.000 2.226 187 I HA -0.241 3.892 4.170 -0.062 0.000 0.245 187 I C 2.519 178.445 176.117 -0.318 0.000 1.100 187 I CA 1.606 62.702 61.300 -0.340 0.000 1.374 187 I CB -0.516 37.275 38.000 -0.348 0.000 1.057 187 I HN 0.143 nan 8.210 nan 0.000 0.413 188 A N 0.487 123.222 122.820 -0.140 0.000 1.902 188 A HA -0.119 4.163 4.320 -0.062 0.000 0.217 188 A C 2.515 180.125 177.584 0.043 0.000 1.181 188 A CA 1.964 53.986 52.037 -0.027 0.000 0.623 188 A CB -1.351 17.659 19.000 0.016 0.000 0.818 188 A HN 0.545 nan 8.150 nan 0.000 0.443 189 A N -0.543 122.300 122.820 0.038 0.000 1.902 189 A HA -0.149 4.134 4.320 -0.062 0.000 0.217 189 A C 2.185 179.820 177.584 0.085 0.000 1.181 189 A CA 1.964 54.044 52.037 0.071 0.000 0.623 189 A CB -0.422 18.622 19.000 0.073 0.000 0.818 189 A HN 0.409 nan 8.150 nan 0.000 0.443 190 R N -1.533 119.003 120.500 0.061 0.000 2.091 190 R HA -0.107 4.196 4.340 -0.062 0.000 0.238 190 R C 1.871 178.308 176.300 0.229 0.000 1.136 190 R CA 1.588 57.749 56.100 0.102 0.000 0.959 190 R CB -0.651 29.658 30.300 0.015 0.000 0.856 190 R HN 0.636 nan 8.270 nan 0.000 0.437 191 Y N -0.677 119.616 120.300 -0.012 0.000 2.337 191 Y HA -0.018 4.495 4.550 -0.062 0.000 0.293 191 Y C 2.215 178.115 175.900 -0.000 0.000 1.123 191 Y CA 0.047 58.141 58.100 -0.009 0.000 1.201 191 Y CB -0.550 37.910 38.460 0.000 0.000 1.011 191 Y HN -0.177 nan 8.280 nan 0.000 0.545 192 V N 0.147 120.173 119.914 0.185 0.000 2.287 192 V HA -0.304 3.779 4.120 -0.062 0.000 0.248 192 V C 2.044 178.184 176.094 0.077 0.000 1.053 192 V CA 2.128 64.498 62.300 0.115 0.000 1.027 192 V CB -0.519 31.372 31.823 0.113 0.000 0.646 192 V HN 0.336 nan 8.190 nan 0.000 0.447 193 E N -0.093 120.159 120.200 0.086 0.000 2.085 193 E HA -0.226 4.087 4.350 -0.062 0.000 0.194 193 E C 2.167 178.788 176.600 0.034 0.000 0.994 193 E CA 1.435 57.873 56.400 0.063 0.000 0.801 193 E CB -0.231 29.514 29.700 0.074 0.000 0.743 193 E HN 0.513 nan 8.360 nan 0.000 0.453 194 L N 0.278 121.521 121.223 0.033 0.000 2.072 194 L HA -0.104 4.199 4.340 -0.062 0.000 0.205 194 L C 2.543 179.370 176.870 -0.072 0.000 1.079 194 L CA 0.851 55.679 54.840 -0.020 0.000 0.752 194 L CB -0.409 41.624 42.059 -0.044 0.000 0.906 194 L HN 0.135 nan 8.230 nan 0.000 0.436 195 A N 0.327 123.096 122.820 -0.085 0.000 1.908 195 A HA -0.186 4.097 4.320 -0.062 0.000 0.218 195 A C 2.266 179.751 177.584 -0.166 0.000 1.181 195 A CA 1.571 53.525 52.037 -0.139 0.000 0.627 195 A CB -0.779 18.147 19.000 -0.124 0.000 0.818 195 A HN 0.349 nan 8.150 nan 0.000 0.445 196 L N -1.187 119.973 121.223 -0.106 0.000 2.046 196 L HA -0.185 4.118 4.340 -0.062 0.000 0.208 196 L C 2.904 179.703 176.870 -0.117 0.000 1.077 196 L CA 1.175 55.941 54.840 -0.123 0.000 0.747 196 L CB -0.485 41.573 42.059 -0.002 0.000 0.896 196 L HN 0.301 nan 8.230 nan 0.000 0.432 197 R N -0.341 120.124 120.500 -0.060 0.000 2.081 197 R HA -0.113 4.190 4.340 -0.062 0.000 0.235 197 R C 2.212 178.484 176.300 -0.046 0.000 1.131 197 R CA 1.403 57.484 56.100 -0.031 0.000 0.960 197 R CB -0.496 29.801 30.300 -0.006 0.000 0.856 197 R HN 0.413 nan 8.270 nan 0.000 0.436 198 M N 0.434 119.987 119.600 -0.079 0.000 2.108 198 M HA -0.145 4.297 4.480 -0.062 0.000 0.261 198 M C 2.025 178.268 176.300 -0.095 0.000 1.066 198 M CA 1.628 56.887 55.300 -0.069 0.000 1.107 198 M CB -0.182 32.353 32.600 -0.109 0.000 1.356 198 M HN 0.007 nan 8.290 nan 0.000 0.406 199 V N -2.781 116.993 119.914 -0.233 0.000 3.646 199 V HA 0.377 4.459 4.120 -0.062 0.000 0.277 199 V C 1.005 176.964 176.094 -0.225 0.000 1.274 199 V CA 0.455 62.557 62.300 -0.329 0.000 1.164 199 V CB -1.170 30.206 31.823 -0.745 0.000 0.926 199 V HN 0.696 nan 8.190 nan 0.000 0.442 200 G N -0.422 108.313 108.800 -0.108 0.000 2.221 200 G HA2 -0.312 3.611 3.960 -0.062 0.000 0.265 200 G HA3 -0.312 3.611 3.960 -0.062 0.000 0.265 200 G C 0.252 175.218 174.900 0.110 0.000 1.041 200 G CA 0.196 45.304 45.100 0.015 0.000 0.807 200 G HN 0.930 nan 8.290 nan 0.000 0.502 201 C N 0.727 120.063 119.300 0.060 0.000 2.652 201 C HA 0.721 5.144 4.460 -0.062 0.000 0.412 201 C C 1.590 176.661 174.990 0.136 0.000 1.294 201 C CA 0.256 59.390 59.018 0.194 0.000 2.127 201 C CB -0.378 27.520 27.740 0.262 0.000 2.691 201 C HN 1.635 nan 8.230 nan 0.000 0.615 202 A N 5.003 127.909 122.820 0.143 0.000 2.466 202 A HA 0.340 4.623 4.320 -0.062 0.000 0.238 202 A C 0.337 177.971 177.584 0.083 0.000 1.074 202 A CA 0.083 52.180 52.037 0.100 0.000 0.774 202 A CB 0.145 19.198 19.000 0.089 0.000 1.015 202 A HN 0.950 nan 8.150 nan 0.000 0.498 203 D N 0.000 120.438 120.400 0.064 0.000 6.856 203 D HA 0.000 4.603 4.640 -0.062 0.000 0.175 203 D CA 0.000 54.034 54.000 0.056 0.000 0.868 203 D CB 0.000 40.828 40.800 0.047 0.000 0.688 203 D HN 0.000 nan 8.370 nan 0.000 0.683