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 2v54_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRGALIVFE GLDKSGKTTQ CMNIMESIPA NTIKYLNFPQ RSTVTGKMID DATA SEQUENCE DYLTRKKTYN DHIVNLLFCA NRWEFASFIQ EQLEQGITLI VDRYAFSGVA DATA SEQUENCE YAAAKGASMT LSKSYESGLP KPDLVIFLES GSKEINRNVG EEIYEDVTFQ DATA SEQUENCE QKVLQEYKKM IEEGDIHWQI ISSEFEEDVK KELIKNIVIE AIHTVTGPVG DATA SEQUENCE QLWM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 1.578 117.277 115.700 -0.001 0.000 3.021 2 S HA 0.307 4.757 4.470 -0.033 0.000 0.252 2 S C 0.256 174.854 174.600 -0.003 0.000 0.996 2 S CA -0.531 57.669 58.200 0.000 0.000 1.084 2 S CB 0.188 63.387 63.200 -0.001 0.000 1.021 2 S HN 0.385 nan 8.310 nan 0.000 0.566 3 R N 0.181 120.677 120.500 -0.007 0.000 2.893 3 R HA 0.514 4.834 4.340 -0.033 0.000 0.279 3 R C 0.947 177.238 176.300 -0.016 0.000 1.076 3 R CA 0.021 56.112 56.100 -0.015 0.000 1.203 3 R CB -0.394 29.894 30.300 -0.020 0.000 1.137 3 R HN 0.162 nan 8.270 nan 0.000 0.541 4 G N -1.027 107.757 108.800 -0.028 0.000 2.562 4 G HA2 0.456 4.396 3.960 -0.033 0.000 0.275 4 G HA3 0.456 4.396 3.960 -0.033 0.000 0.275 4 G C -0.884 173.994 174.900 -0.038 0.000 1.196 4 G CA -0.524 44.559 45.100 -0.029 0.000 0.908 4 G HN 0.772 nan 8.290 nan 0.000 0.524 5 A N -0.598 122.198 122.820 -0.040 0.000 2.306 5 A HA 0.629 4.929 4.320 -0.033 0.000 0.330 5 A C -0.766 176.771 177.584 -0.078 0.000 1.146 5 A CA -0.543 51.459 52.037 -0.057 0.000 0.827 5 A CB 1.481 20.446 19.000 -0.058 0.000 1.178 5 A HN 0.958 nan 8.150 nan 0.000 0.490 6 L N 3.044 124.205 121.223 -0.105 0.000 2.283 6 L HA 0.607 4.927 4.340 -0.033 0.000 0.281 6 L C -1.083 175.685 176.870 -0.171 0.000 1.033 6 L CA -0.106 54.648 54.840 -0.143 0.000 0.848 6 L CB 0.042 42.000 42.059 -0.168 0.000 1.226 6 L HN 0.516 nan 8.230 nan 0.000 0.429 7 I N 5.623 126.107 120.570 -0.144 0.000 2.362 7 I HA 0.445 4.595 4.170 -0.033 0.000 0.289 7 I C -0.589 175.452 176.117 -0.127 0.000 0.994 7 I CA -0.768 60.430 61.300 -0.169 0.000 1.158 7 I CB 1.852 39.784 38.000 -0.113 0.000 1.315 7 I HN 0.213 nan 8.210 nan 0.000 0.451 8 V N 6.547 126.330 119.914 -0.218 0.000 2.513 8 V HA 0.435 4.535 4.120 -0.033 0.000 0.299 8 V C -0.578 175.423 176.094 -0.154 0.000 1.035 8 V CA -0.568 61.677 62.300 -0.091 0.000 0.889 8 V CB 1.764 33.552 31.823 -0.059 0.000 0.988 8 V HN 0.344 nan 8.190 nan 0.000 0.440 9 F N 2.709 122.652 119.950 -0.012 0.000 2.458 9 F HA 0.632 5.138 4.527 -0.036 0.000 0.336 9 F C 0.487 176.341 175.800 0.091 0.000 1.114 9 F CA -0.443 57.562 58.000 0.008 0.000 0.987 9 F CB 1.567 40.572 39.000 0.009 0.000 1.130 9 F HN 0.386 nan 8.300 nan 0.000 0.458 10 E N 1.199 121.541 120.200 0.237 0.000 2.359 10 E HA 0.836 5.166 4.350 -0.033 0.000 0.266 10 E C -0.282 176.321 176.600 0.004 0.000 0.920 10 E CA -0.895 55.698 56.400 0.323 0.000 0.788 10 E CB 2.426 32.498 29.700 0.620 0.000 1.279 10 E HN 0.783 nan 8.360 nan 0.000 0.438 11 G N 0.196 108.960 108.800 -0.061 0.000 2.339 11 G HA2 0.207 4.147 3.960 -0.033 0.000 0.302 11 G HA3 0.207 4.147 3.960 -0.033 0.000 0.302 11 G C -1.047 173.863 174.900 0.017 0.000 1.425 11 G CA -0.965 43.884 45.100 -0.419 0.000 0.899 11 G HN 0.274 nan 8.290 nan 0.000 0.619 12 L N 0.289 121.519 121.223 0.013 0.000 2.470 12 L HA 0.282 4.602 4.340 -0.033 0.000 0.243 12 L C 0.531 177.525 176.870 0.208 0.000 1.227 12 L CA -0.674 54.303 54.840 0.228 0.000 0.824 12 L CB 0.238 42.392 42.059 0.159 0.000 1.175 12 L HN 0.458 nan 8.230 nan 0.000 0.503 13 D N 1.333 121.895 120.400 0.270 0.000 2.424 13 D HA 0.010 4.630 4.640 -0.033 0.000 0.244 13 D C 0.200 176.579 176.300 0.132 0.000 1.134 13 D CA 0.168 54.294 54.000 0.210 0.000 0.881 13 D CB 0.754 41.703 40.800 0.250 0.000 1.191 13 D HN 0.406 nan 8.370 nan 0.000 0.445 14 K N 0.229 120.686 120.400 0.094 0.000 3.339 14 K HA -0.158 4.142 4.320 -0.033 0.000 0.299 14 K C 0.917 177.537 176.600 0.033 0.000 1.270 14 K CA 0.792 57.115 56.287 0.060 0.000 0.875 14 K CB -2.428 30.111 32.500 0.066 0.000 1.298 14 K HN 0.540 nan 8.250 nan 0.000 0.485 15 S N -1.071 114.639 115.700 0.016 0.000 2.558 15 S HA 0.283 4.733 4.470 -0.033 0.000 0.217 15 S C 1.398 175.979 174.600 -0.031 0.000 0.975 15 S CA 0.935 59.114 58.200 -0.035 0.000 0.912 15 S CB 0.552 63.684 63.200 -0.113 0.000 0.776 15 S HN 1.061 nan 8.310 nan 0.000 0.526 16 G N 2.500 111.294 108.800 -0.010 0.000 2.143 16 G HA2 -0.365 3.575 3.960 -0.033 0.000 0.249 16 G HA3 -0.365 3.575 3.960 -0.033 0.000 0.249 16 G C 0.716 175.599 174.900 -0.027 0.000 0.981 16 G CA 0.520 45.611 45.100 -0.016 0.000 0.665 16 G HN 0.752 nan 8.290 nan 0.000 0.528 17 K N -0.855 119.536 120.400 -0.015 0.000 2.057 17 K HA -0.014 4.286 4.320 -0.033 0.000 0.206 17 K C 2.151 178.686 176.600 -0.108 0.000 1.050 17 K CA 1.868 58.147 56.287 -0.014 0.000 0.935 17 K CB -0.661 31.881 32.500 0.069 0.000 0.715 17 K HN 0.207 nan 8.250 nan 0.000 0.439 18 T N 1.129 115.650 114.554 -0.055 0.000 2.759 18 T HA -0.126 4.204 4.350 -0.033 0.000 0.269 18 T C 1.857 176.467 174.700 -0.150 0.000 1.042 18 T CA 1.981 64.036 62.100 -0.074 0.000 1.140 18 T CB -0.547 68.309 68.868 -0.020 0.000 0.864 18 T HN 0.404 nan 8.240 nan 0.000 0.455 19 T N 1.925 116.410 114.554 -0.115 0.000 2.821 19 T HA -0.083 4.247 4.350 -0.033 0.000 0.267 19 T C 2.098 176.706 174.700 -0.154 0.000 1.046 19 T CA 0.826 62.855 62.100 -0.118 0.000 1.139 19 T CB -0.186 68.639 68.868 -0.071 0.000 0.871 19 T HN 0.242 nan 8.240 nan 0.000 0.454 20 Q N 0.192 119.888 119.800 -0.173 0.000 2.291 20 Q HA 0.025 4.345 4.340 -0.033 0.000 0.205 20 Q C 2.572 178.340 176.000 -0.386 0.000 0.970 20 Q CA 0.639 56.324 55.803 -0.196 0.000 0.876 20 Q CB -0.822 27.864 28.738 -0.088 0.000 0.935 20 Q HN 0.548 nan 8.270 nan 0.000 0.455 21 C N 0.011 118.993 119.300 -0.530 0.000 2.475 21 C HA -0.006 4.434 4.460 -0.033 0.000 0.279 21 C C 2.675 177.462 174.990 -0.338 0.000 1.322 21 C CA 0.215 58.904 59.018 -0.548 0.000 1.734 21 C CB -0.649 26.854 27.740 -0.396 0.000 2.005 21 C HN 0.482 nan 8.230 nan 0.000 0.495 22 M N 1.408 120.819 119.600 -0.315 0.000 2.065 22 M HA -0.123 4.337 4.480 -0.033 0.000 0.259 22 M C 1.900 178.096 176.300 -0.173 0.000 1.069 22 M CA 1.696 56.839 55.300 -0.261 0.000 1.110 22 M CB -1.594 30.875 32.600 -0.218 0.000 1.328 22 M HN 0.432 nan 8.290 nan 0.000 0.405 23 N N 1.031 119.645 118.700 -0.144 0.000 2.018 23 N HA -0.167 4.554 4.740 -0.033 0.000 0.196 23 N C 1.695 177.161 175.510 -0.073 0.000 1.043 23 N CA 1.490 54.485 53.050 -0.092 0.000 0.856 23 N CB -0.694 37.751 38.487 -0.070 0.000 1.042 23 N HN 0.204 nan 8.380 nan 0.000 0.423 24 I N 1.241 121.765 120.570 -0.076 0.000 2.194 24 I HA -0.214 3.936 4.170 -0.033 0.000 0.246 24 I C 2.238 178.334 176.117 -0.034 0.000 1.093 24 I CA 1.045 62.328 61.300 -0.028 0.000 1.355 24 I CB -0.382 37.632 38.000 0.023 0.000 1.046 24 I HN 0.136 nan 8.210 nan 0.000 0.413 25 M N -0.534 119.025 119.600 -0.068 0.000 2.159 25 M HA -0.200 4.260 4.480 -0.033 0.000 0.263 25 M C 2.186 178.458 176.300 -0.047 0.000 1.063 25 M CA 1.614 56.881 55.300 -0.055 0.000 1.110 25 M CB -1.175 31.363 32.600 -0.103 0.000 1.374 25 M HN 0.347 nan 8.290 nan 0.000 0.411 26 E N -0.711 119.453 120.200 -0.059 0.000 2.152 26 E HA -0.032 4.298 4.350 -0.033 0.000 0.192 26 E C 0.888 177.472 176.600 -0.027 0.000 0.983 26 E CA 0.670 57.043 56.400 -0.045 0.000 0.818 26 E CB 0.079 29.747 29.700 -0.054 0.000 0.758 26 E HN 0.295 nan 8.360 nan 0.000 0.467 27 S N 0.706 116.392 115.700 -0.022 0.000 2.582 27 S HA 0.282 4.732 4.470 -0.033 0.000 0.249 27 S C -0.045 174.556 174.600 0.002 0.000 1.072 27 S CA 0.066 58.260 58.200 -0.009 0.000 1.115 27 S CB 0.020 63.215 63.200 -0.009 0.000 0.790 27 S HN 0.101 nan 8.310 nan 0.000 0.459 28 I N 1.150 121.722 120.570 0.003 0.000 2.775 28 I HA 0.294 4.444 4.170 -0.033 0.000 0.295 28 I C -2.754 173.372 176.117 0.015 0.000 1.287 28 I CA -2.591 58.718 61.300 0.016 0.000 1.029 28 I CB 2.346 40.356 38.000 0.017 0.000 1.282 28 I HN -0.159 nan 8.210 nan 0.000 0.426 29 P HA -0.057 nan 4.420 nan 0.000 0.251 29 P C 0.607 177.915 177.300 0.013 0.000 1.154 29 P CA 0.385 63.495 63.100 0.017 0.000 0.805 29 P CB 0.492 32.205 31.700 0.023 0.000 0.759 30 A N 4.574 127.398 122.820 0.008 0.000 1.882 30 A HA -0.364 3.936 4.320 -0.033 0.000 0.220 30 A C 2.065 179.657 177.584 0.012 0.000 1.253 30 A CA 2.666 54.708 52.037 0.007 0.000 0.664 30 A CB -1.984 17.018 19.000 0.004 0.000 0.838 30 A HN 0.562 nan 8.150 nan 0.000 0.460 31 N N -0.613 118.094 118.700 0.011 0.000 2.485 31 N HA 0.217 4.937 4.740 -0.033 0.000 0.199 31 N C 1.038 176.554 175.510 0.010 0.000 1.236 31 N CA 1.658 54.715 53.050 0.011 0.000 0.852 31 N CB -0.902 nan 38.487 nan 0.000 1.018 31 N HN 0.909 nan 8.380 nan 0.000 0.457 32 T N -4.535 110.026 114.554 0.011 0.000 3.087 32 T HA 0.451 4.781 4.350 -0.033 0.000 0.283 32 T C 0.091 174.796 174.700 0.009 0.000 0.956 32 T CA -0.192 61.913 62.100 0.009 0.000 0.894 32 T CB -0.267 68.609 68.868 0.013 0.000 1.160 32 T HN 0.327 nan 8.240 nan 0.000 0.532 33 I N 0.737 121.316 120.570 0.014 0.000 2.656 33 I HA 0.599 4.749 4.170 -0.033 0.000 0.292 33 I C -1.780 174.357 176.117 0.034 0.000 1.144 33 I CA -0.930 60.382 61.300 0.019 0.000 1.038 33 I CB 2.298 40.312 38.000 0.024 0.000 1.244 33 I HN -0.037 nan 8.210 nan 0.000 0.420 34 K N 5.209 125.634 120.400 0.041 0.000 2.340 34 K HA 0.418 4.718 4.320 -0.033 0.000 0.244 34 K C -1.740 174.932 176.600 0.119 0.000 0.973 34 K CA -0.670 55.666 56.287 0.080 0.000 0.828 34 K CB 2.405 34.953 32.500 0.080 0.000 1.226 34 K HN 0.411 nan 8.250 nan 0.000 0.437 35 Y N 1.955 122.250 120.300 -0.008 0.000 2.387 35 Y HA 0.581 5.110 4.550 -0.035 0.000 0.336 35 Y C -1.357 174.514 175.900 -0.049 0.000 1.067 35 Y CA -0.919 57.155 58.100 -0.043 0.000 1.114 35 Y CB 0.901 39.320 38.460 -0.068 0.000 1.208 35 Y HN 0.396 nan 8.280 nan 0.000 0.458 36 L N 7.064 127.830 121.223 -0.763 0.000 2.505 36 L HA 0.421 4.741 4.340 -0.033 0.000 0.266 36 L C -1.790 174.466 176.870 -1.023 0.000 0.954 36 L CA -0.513 53.893 54.840 -0.723 0.000 0.852 36 L CB 1.777 43.610 42.059 -0.376 0.000 1.282 36 L HN 0.798 nan 8.230 nan 0.000 0.403 37 N N 3.759 121.865 118.700 -0.989 0.000 2.269 37 N HA 0.533 5.253 4.740 -0.033 0.000 0.304 37 N C -1.922 173.147 175.510 -0.734 0.000 1.072 37 N CA -0.263 52.359 53.050 -0.713 0.000 0.802 37 N CB 2.026 40.255 38.487 -0.430 0.000 1.348 37 N HN 0.375 nan 8.380 nan 0.000 0.484 38 F N 2.215 122.103 119.950 -0.105 0.000 2.520 38 F HA 0.472 4.974 4.527 -0.041 0.000 0.322 38 F C -1.656 174.185 175.800 0.069 0.000 1.103 38 F CA -1.660 56.325 58.000 -0.025 0.000 0.926 38 F CB 2.274 41.286 39.000 0.020 0.000 1.154 38 F HN 0.282 nan 8.300 nan 0.000 0.453 39 P HA -0.029 nan 4.420 nan 0.000 0.271 39 P C -1.253 176.101 177.300 0.090 0.000 1.216 39 P CA -0.353 62.960 63.100 0.356 0.000 0.776 39 P CB 1.252 33.147 31.700 0.325 0.000 0.881 40 Q N 3.255 123.057 119.800 0.003 0.000 2.441 40 Q HA 0.140 4.460 4.340 -0.033 0.000 0.234 40 Q C 0.504 176.457 176.000 -0.080 0.000 1.078 40 Q CA 0.119 55.757 55.803 -0.276 0.000 0.907 40 Q CB 0.213 28.478 28.738 -0.788 0.000 1.269 40 Q HN 0.234 nan 8.270 nan 0.000 0.502 41 R N 1.956 122.422 120.500 -0.057 0.000 2.369 41 R HA 0.057 4.377 4.340 -0.033 0.000 0.200 41 R C 0.491 176.795 176.300 0.005 0.000 1.046 41 R CA 0.704 56.799 56.100 -0.008 0.000 1.057 41 R CB 0.230 30.528 30.300 -0.003 0.000 0.888 41 R HN 0.454 nan 8.270 nan 0.000 0.474 42 S N -0.300 115.407 115.700 0.012 0.000 2.577 42 S HA 0.011 4.461 4.470 -0.033 0.000 0.219 42 S C 0.672 175.313 174.600 0.069 0.000 0.962 42 S CA 0.186 58.407 58.200 0.036 0.000 0.921 42 S CB 0.372 63.591 63.200 0.032 0.000 0.789 42 S HN 0.487 nan 8.310 nan 0.000 0.497 43 T N -2.477 112.131 114.554 0.091 0.000 2.927 43 T HA 0.539 4.869 4.350 -0.033 0.000 0.286 43 T C 1.292 176.024 174.700 0.053 0.000 1.040 43 T CA -0.714 61.439 62.100 0.089 0.000 1.010 43 T CB 1.019 69.978 68.868 0.153 0.000 1.177 43 T HN -0.192 nan 8.240 nan 0.000 0.546 44 V N 1.401 121.338 119.914 0.039 0.000 2.295 44 V HA -0.155 3.945 4.120 -0.033 0.000 0.246 44 V C 3.215 179.313 176.094 0.007 0.000 1.049 44 V CA 2.594 64.907 62.300 0.022 0.000 1.024 44 V CB -1.581 30.251 31.823 0.015 0.000 0.648 44 V HN 1.147 nan 8.190 nan 0.000 0.447 45 T N -1.098 113.460 114.554 0.007 0.000 2.788 45 T HA -0.099 4.231 4.350 -0.033 0.000 0.268 45 T C 1.996 176.668 174.700 -0.047 0.000 1.044 45 T CA 1.465 63.542 62.100 -0.038 0.000 1.139 45 T CB -0.886 67.970 68.868 -0.020 0.000 0.867 45 T HN 0.480 nan 8.240 nan 0.000 0.454 46 G N 1.859 110.668 108.800 0.015 0.000 2.440 46 G HA2 -0.181 3.759 3.960 -0.033 0.000 0.218 46 G HA3 -0.181 3.759 3.960 -0.033 0.000 0.218 46 G C 1.684 176.579 174.900 -0.007 0.000 1.154 46 G CA 0.743 45.852 45.100 0.015 0.000 0.767 46 G HN 0.564 nan 8.290 nan 0.000 0.552 47 K N -0.456 119.947 120.400 0.005 0.000 2.155 47 K HA 0.200 4.500 4.320 -0.033 0.000 0.203 47 K C 2.578 179.190 176.600 0.019 0.000 1.052 47 K CA 0.614 56.909 56.287 0.013 0.000 0.948 47 K CB -0.139 32.373 32.500 0.021 0.000 0.728 47 K HN 0.271 nan 8.250 nan 0.000 0.448 48 M N 0.417 120.016 119.600 -0.001 0.000 2.132 48 M HA -0.112 4.348 4.480 -0.033 0.000 0.263 48 M C 2.068 178.365 176.300 -0.006 0.000 1.065 48 M CA 1.546 56.859 55.300 0.022 0.000 1.122 48 M CB -0.206 32.340 32.600 -0.091 0.000 1.365 48 M HN 0.108 nan 8.290 nan 0.000 0.411 49 I N 0.001 120.496 120.570 -0.126 0.000 2.315 49 I HA -0.276 3.874 4.170 -0.033 0.000 0.248 49 I C 1.979 178.088 176.117 -0.014 0.000 1.117 49 I CA 1.216 62.398 61.300 -0.197 0.000 1.404 49 I CB -0.453 37.275 38.000 -0.452 0.000 1.071 49 I HN 0.278 nan 8.210 nan 0.000 0.419 50 D N 1.019 121.421 120.400 0.003 0.000 2.144 50 D HA -0.206 4.414 4.640 -0.033 0.000 0.199 50 D C 1.714 178.037 176.300 0.039 0.000 0.984 50 D CA 1.278 55.296 54.000 0.029 0.000 0.834 50 D CB 0.011 40.824 40.800 0.023 0.000 0.955 50 D HN 0.220 nan 8.370 nan 0.000 0.465 51 D N -0.982 119.459 120.400 0.069 0.000 2.178 51 D HA -0.167 4.453 4.640 -0.033 0.000 0.202 51 D C 1.664 178.021 176.300 0.094 0.000 0.974 51 D CA 0.642 54.689 54.000 0.078 0.000 0.841 51 D CB -0.371 40.496 40.800 0.112 0.000 0.953 51 D HN 0.403 nan 8.370 nan 0.000 0.478 52 Y N 1.354 121.679 120.300 0.041 0.000 2.220 52 Y HA -0.020 4.510 4.550 -0.034 0.000 0.291 52 Y C 2.094 177.962 175.900 -0.053 0.000 1.129 52 Y CA 0.995 59.115 58.100 0.032 0.000 1.161 52 Y CB -0.331 38.173 38.460 0.073 0.000 0.997 52 Y HN -0.148 nan 8.280 nan 0.000 0.522 53 L N -0.130 120.982 121.223 -0.185 0.000 2.156 53 L HA -0.119 4.201 4.340 -0.033 0.000 0.208 53 L C 1.906 178.647 176.870 -0.215 0.000 1.095 53 L CA 1.700 56.381 54.840 -0.264 0.000 0.770 53 L CB -0.710 41.341 42.059 -0.013 0.000 0.914 53 L HN 0.363 nan 8.230 nan 0.000 0.439 54 T N -3.593 110.885 114.554 -0.126 0.000 3.278 54 T HA 0.159 4.489 4.350 -0.033 0.000 0.251 54 T C 1.011 175.646 174.700 -0.109 0.000 1.039 54 T CA -0.471 61.574 62.100 -0.091 0.000 0.935 54 T CB 0.142 68.985 68.868 -0.041 0.000 1.034 54 T HN 0.212 nan 8.240 nan 0.000 0.575 55 R N 0.715 121.108 120.500 -0.179 0.000 4.002 55 R HA -0.207 4.113 4.340 -0.033 0.000 0.443 55 R C 1.107 177.346 176.300 -0.100 0.000 0.770 55 R CA 2.186 58.190 56.100 -0.160 0.000 1.648 55 R CB -1.981 28.248 30.300 -0.118 0.000 2.287 55 R HN 0.762 nan 8.270 nan 0.000 0.454 56 K N 1.725 122.085 120.400 -0.067 0.000 2.773 56 K HA 0.153 4.453 4.320 -0.033 0.000 0.222 56 K C 0.007 176.585 176.600 -0.036 0.000 0.985 56 K CA 0.475 56.737 56.287 -0.043 0.000 1.126 56 K CB 0.195 32.679 32.500 -0.026 0.000 0.919 56 K HN 0.080 nan 8.250 nan 0.000 0.487 57 K N 0.298 120.672 120.400 -0.045 0.000 2.841 57 K HA 0.045 4.345 4.320 -0.033 0.000 0.298 57 K C -1.663 174.911 176.600 -0.044 0.000 1.137 57 K CA -0.109 56.133 56.287 -0.075 0.000 0.937 57 K CB 0.834 33.300 32.500 -0.057 0.000 1.377 57 K HN 0.260 nan 8.250 nan 0.000 0.390 58 T N -0.070 114.387 114.554 -0.161 0.000 2.912 58 T HA 0.856 5.186 4.350 -0.033 0.000 0.288 58 T C -0.912 173.612 174.700 -0.294 0.000 1.030 58 T CA -0.449 61.628 62.100 -0.038 0.000 1.020 58 T CB 0.952 69.811 68.868 -0.016 0.000 1.056 58 T HN 0.359 nan 8.240 nan 0.000 0.480 59 Y N -0.427 119.927 120.300 0.092 0.000 2.609 59 Y HA 0.430 4.961 4.550 -0.032 0.000 0.336 59 Y C 0.253 176.137 175.900 -0.027 0.000 1.129 59 Y CA -1.433 56.659 58.100 -0.012 0.000 1.040 59 Y CB 1.666 40.068 38.460 -0.097 0.000 1.310 59 Y HN 0.618 nan 8.280 nan 0.000 0.460 60 N N 1.333 120.120 118.700 0.144 0.000 2.415 60 N HA -0.041 4.679 4.740 -0.033 0.000 0.248 60 N C 0.277 175.818 175.510 0.052 0.000 1.271 60 N CA 0.290 53.378 53.050 0.062 0.000 0.913 60 N CB 0.706 39.202 38.487 0.014 0.000 1.129 60 N HN 0.780 nan 8.380 nan 0.000 0.444 61 D N 0.577 121.008 120.400 0.052 0.000 2.116 61 D HA -0.168 4.452 4.640 -0.033 0.000 0.193 61 D C 1.506 177.905 176.300 0.165 0.000 0.998 61 D CA 1.537 55.605 54.000 0.113 0.000 0.836 61 D CB -0.210 40.675 40.800 0.142 0.000 0.951 61 D HN 0.600 nan 8.370 nan 0.000 0.449 62 H N -0.693 118.384 119.070 0.011 0.000 2.319 62 H HA -0.109 4.427 4.556 -0.033 0.000 0.299 62 H C 2.134 177.423 175.328 -0.064 0.000 1.092 62 H CA 0.573 56.606 56.048 -0.024 0.000 1.302 62 H CB 0.091 29.842 29.762 -0.019 0.000 1.373 62 H HN 0.101 nan 8.280 nan 0.000 0.497 63 I N 0.579 121.192 120.570 0.073 0.000 2.226 63 I HA -0.231 3.919 4.170 -0.033 0.000 0.245 63 I C 2.751 178.767 176.117 -0.168 0.000 1.100 63 I CA 0.897 62.166 61.300 -0.053 0.000 1.374 63 I CB -0.499 37.480 38.000 -0.034 0.000 1.057 63 I HN 0.208 nan 8.210 nan 0.000 0.413 64 V N -0.678 119.123 119.914 -0.188 0.000 2.343 64 V HA -0.220 3.880 4.120 -0.033 0.000 0.247 64 V C 2.287 178.376 176.094 -0.008 0.000 1.051 64 V CA 1.975 64.105 62.300 -0.284 0.000 1.036 64 V CB -1.046 30.497 31.823 -0.466 0.000 0.654 64 V HN 0.359 nan 8.190 nan 0.000 0.451 65 N N 1.819 120.567 118.700 0.081 0.000 2.061 65 N HA -0.163 4.557 4.740 -0.033 0.000 0.193 65 N C 1.798 177.327 175.510 0.032 0.000 1.030 65 N CA 2.414 55.535 53.050 0.118 0.000 0.856 65 N CB -0.704 37.800 38.487 0.030 0.000 1.023 65 N HN 0.767 nan 8.380 nan 0.000 0.424 66 L N -0.824 120.350 121.223 -0.082 0.000 2.217 66 L HA 0.122 4.442 4.340 -0.033 0.000 0.211 66 L C 1.947 178.781 176.870 -0.059 0.000 1.107 66 L CA 1.188 55.957 54.840 -0.118 0.000 0.783 66 L CB -1.053 40.899 42.059 -0.177 0.000 0.919 66 L HN 0.033 nan 8.230 nan 0.000 0.442 67 L N -1.375 119.780 121.223 -0.113 0.000 2.017 67 L HA -0.157 4.163 4.340 -0.033 0.000 0.208 67 L C 2.563 179.389 176.870 -0.074 0.000 1.073 67 L CA 1.361 56.102 54.840 -0.165 0.000 0.745 67 L CB -0.571 41.272 42.059 -0.359 0.000 0.894 67 L HN 0.210 nan 8.230 nan 0.000 0.432 68 F N -0.664 119.257 119.950 -0.049 0.000 2.126 68 F HA -0.296 4.211 4.527 -0.034 0.000 0.299 68 F C 2.819 178.594 175.800 -0.043 0.000 1.096 68 F CA 1.688 59.677 58.000 -0.019 0.000 1.255 68 F CB -0.973 38.023 39.000 -0.006 0.000 0.997 68 F HN 0.219 nan 8.300 nan 0.000 0.479 69 C N -0.130 119.270 119.300 0.167 0.000 2.446 69 C HA -0.009 4.431 4.460 -0.033 0.000 0.277 69 C C 3.041 178.155 174.990 0.206 0.000 1.275 69 C CA 1.127 60.214 59.018 0.115 0.000 1.727 69 C CB -1.518 26.300 27.740 0.130 0.000 2.010 69 C HN 0.446 nan 8.230 nan 0.000 0.486 70 A N 0.443 123.371 122.820 0.180 0.000 1.930 70 A HA -0.180 4.120 4.320 -0.033 0.000 0.217 70 A C 2.206 179.920 177.584 0.217 0.000 1.175 70 A CA 1.798 53.962 52.037 0.211 0.000 0.627 70 A CB -1.105 17.949 19.000 0.091 0.000 0.815 70 A HN 0.821 nan 8.150 nan 0.000 0.443 71 N N -0.307 118.491 118.700 0.163 0.000 2.061 71 N HA -0.233 4.487 4.740 -0.033 0.000 0.193 71 N C 2.027 177.715 175.510 0.298 0.000 1.030 71 N CA 1.710 54.899 53.050 0.233 0.000 0.856 71 N CB -0.182 38.430 38.487 0.209 0.000 1.023 71 N HN 0.519 nan 8.380 nan 0.000 0.424 72 R N -0.482 120.008 120.500 -0.017 0.000 2.073 72 R HA -0.130 4.190 4.340 -0.033 0.000 0.234 72 R C 2.188 178.456 176.300 -0.054 0.000 1.134 72 R CA 1.745 57.606 56.100 -0.399 0.000 0.952 72 R CB -0.430 29.350 30.300 -0.867 0.000 0.850 72 R HN 0.403 nan 8.270 nan 0.000 0.433 73 W N 1.581 122.885 121.300 0.008 0.000 2.331 73 W HA -0.179 4.467 4.660 -0.024 0.000 0.291 73 W C 1.918 178.495 176.519 0.097 0.000 1.214 73 W CA 0.998 58.370 57.345 0.046 0.000 1.228 73 W CB -0.044 29.426 29.460 0.016 0.000 1.135 73 W HN 0.236 nan 8.180 nan 0.000 0.537 74 E N -1.129 119.276 120.200 0.341 0.000 2.267 74 E HA -0.189 4.141 4.350 -0.033 0.000 0.197 74 E C 1.103 177.663 176.600 -0.067 0.000 0.998 74 E CA 0.853 57.335 56.400 0.136 0.000 0.830 74 E CB -0.419 29.349 29.700 0.115 0.000 0.751 74 E HN 0.331 nan 8.360 nan 0.000 0.491 75 F N -0.527 119.565 119.950 0.236 0.000 2.653 75 F HA 0.320 4.825 4.527 -0.038 0.000 0.304 75 F C 1.850 177.820 175.800 0.283 0.000 1.092 75 F CA -0.108 58.068 58.000 0.294 0.000 1.279 75 F CB 0.195 39.444 39.000 0.414 0.000 1.044 75 F HN -0.070 nan 8.300 nan 0.000 0.564 76 A N -0.455 122.534 122.820 0.282 0.000 1.940 76 A HA -0.176 4.124 4.320 -0.033 0.000 0.219 76 A C 2.378 180.072 177.584 0.184 0.000 1.176 76 A CA 2.361 54.499 52.037 0.168 0.000 0.631 76 A CB -0.747 18.337 19.000 0.139 0.000 0.814 76 A HN 0.289 nan 8.150 nan 0.000 0.446 77 S N -1.542 114.273 115.700 0.191 0.000 2.377 77 S HA -0.006 4.444 4.470 -0.033 0.000 0.223 77 S C 1.612 176.312 174.600 0.167 0.000 1.030 77 S CA 0.959 59.247 58.200 0.147 0.000 0.970 77 S CB -0.470 62.799 63.200 0.114 0.000 0.830 77 S HN 0.630 nan 8.310 nan 0.000 0.473 78 F N 2.866 122.854 119.950 0.062 0.000 2.043 78 F HA -0.170 4.346 4.527 -0.018 0.000 0.297 78 F C 1.848 177.714 175.800 0.109 0.000 1.121 78 F CA 1.355 59.408 58.000 0.088 0.000 1.199 78 F CB -0.610 38.483 39.000 0.155 0.000 0.968 78 F HN 0.110 nan 8.300 nan 0.000 0.478 79 I N 0.068 120.742 120.570 0.173 0.000 2.091 79 I HA -0.378 3.772 4.170 -0.033 0.000 0.239 79 I C 2.533 178.606 176.117 -0.073 0.000 1.061 79 I CA 1.979 63.283 61.300 0.007 0.000 1.317 79 I CB -0.766 37.322 38.000 0.145 0.000 1.031 79 I HN 0.268 nan 8.210 nan 0.000 0.401 80 Q N 1.299 121.097 119.800 -0.004 0.000 2.096 80 Q HA -0.253 4.067 4.340 -0.033 0.000 0.204 80 Q C 1.923 177.895 176.000 -0.048 0.000 0.982 80 Q CA 1.953 57.747 55.803 -0.015 0.000 0.850 80 Q CB -0.164 28.589 28.738 0.026 0.000 0.901 80 Q HN 0.486 nan 8.270 nan 0.000 0.422 81 E N -0.578 119.587 120.200 -0.058 0.000 2.051 81 E HA -0.218 4.112 4.350 -0.033 0.000 0.192 81 E C 2.161 178.683 176.600 -0.130 0.000 0.991 81 E CA 1.252 57.608 56.400 -0.073 0.000 0.799 81 E CB -0.075 29.595 29.700 -0.051 0.000 0.748 81 E HN 0.413 nan 8.360 nan 0.000 0.449 82 Q N 0.544 120.195 119.800 -0.248 0.000 2.061 82 Q HA -0.163 4.157 4.340 -0.033 0.000 0.204 82 Q C 2.482 178.392 176.000 -0.151 0.000 0.984 82 Q CA 1.161 56.808 55.803 -0.259 0.000 0.846 82 Q CB -0.457 28.022 28.738 -0.433 0.000 0.902 82 Q HN 0.376 nan 8.270 nan 0.000 0.421 83 L N 0.590 121.733 121.223 -0.132 0.000 2.042 83 L HA -0.207 4.113 4.340 -0.033 0.000 0.210 83 L C 2.219 179.053 176.870 -0.060 0.000 1.076 83 L CA 1.336 56.125 54.840 -0.086 0.000 0.749 83 L CB -0.443 41.571 42.059 -0.074 0.000 0.893 83 L HN 0.251 nan 8.230 nan 0.000 0.432 84 E N -0.526 119.642 120.200 -0.054 0.000 2.338 84 E HA -0.174 4.156 4.350 -0.033 0.000 0.197 84 E C 1.790 178.370 176.600 -0.033 0.000 1.007 84 E CA 0.493 56.872 56.400 -0.035 0.000 0.849 84 E CB 0.141 29.825 29.700 -0.026 0.000 0.774 84 E HN 0.449 nan 8.360 nan 0.000 0.506 85 Q N -0.954 118.819 119.800 -0.046 0.000 2.360 85 Q HA 0.096 4.416 4.340 -0.033 0.000 0.202 85 Q C 1.111 177.092 176.000 -0.032 0.000 0.915 85 Q CA 0.680 56.461 55.803 -0.037 0.000 0.943 85 Q CB 1.493 30.203 28.738 -0.045 0.000 1.064 85 Q HN 0.400 nan 8.270 nan 0.000 0.511 86 G N 1.132 109.912 108.800 -0.033 0.000 2.175 86 G HA2 -0.251 3.689 3.960 -0.033 0.000 0.244 86 G HA3 -0.251 3.689 3.960 -0.033 0.000 0.244 86 G C 0.070 174.954 174.900 -0.027 0.000 0.982 86 G CA -0.200 44.886 45.100 -0.024 0.000 0.641 86 G HN 0.277 nan 8.290 nan 0.000 0.527 87 I N 2.312 122.855 120.570 -0.045 0.000 2.441 87 I HA 0.421 4.571 4.170 -0.033 0.000 0.287 87 I C 0.902 176.987 176.117 -0.054 0.000 1.049 87 I CA 0.142 61.413 61.300 -0.048 0.000 1.381 87 I CB 1.440 39.396 38.000 -0.072 0.000 1.409 87 I HN 0.004 nan 8.210 nan 0.000 0.523 88 T N 7.337 121.871 114.554 -0.033 0.000 2.845 88 T HA 0.553 4.883 4.350 -0.033 0.000 0.288 88 T C -0.080 174.600 174.700 -0.033 0.000 0.980 88 T CA -0.400 61.680 62.100 -0.033 0.000 1.071 88 T CB 0.354 69.215 68.868 -0.013 0.000 0.941 88 T HN 0.254 nan 8.240 nan 0.000 0.487 89 L N 4.296 125.489 121.223 -0.051 0.000 2.296 89 L HA 0.506 4.826 4.340 -0.033 0.000 0.286 89 L C -0.307 176.553 176.870 -0.018 0.000 1.023 89 L CA -0.936 53.877 54.840 -0.044 0.000 0.812 89 L CB 1.245 43.255 42.059 -0.081 0.000 1.223 89 L HN 0.409 nan 8.230 nan 0.000 0.421 90 I N 4.798 125.388 120.570 0.032 0.000 2.306 90 I HA 0.236 4.386 4.170 -0.033 0.000 0.288 90 I C -0.127 176.014 176.117 0.041 0.000 1.036 90 I CA -0.334 61.039 61.300 0.122 0.000 1.221 90 I CB 1.412 39.514 38.000 0.169 0.000 1.385 90 I HN 0.182 nan 8.210 nan 0.000 0.472 91 V N 5.494 125.435 119.914 0.046 0.000 2.370 91 V HA 0.228 4.328 4.120 -0.033 0.000 0.279 91 V C 0.327 176.472 176.094 0.084 0.000 1.029 91 V CA -0.739 61.535 62.300 -0.043 0.000 0.870 91 V CB 1.940 33.710 31.823 -0.088 0.000 0.984 91 V HN 0.554 nan 8.190 nan 0.000 0.451 92 D N 6.347 126.720 120.400 -0.046 0.000 2.422 92 D HA 0.289 4.909 4.640 -0.033 0.000 0.227 92 D C 0.322 176.721 176.300 0.165 0.000 1.190 92 D CA 0.037 54.081 54.000 0.074 0.000 0.905 92 D CB -0.036 40.767 40.800 0.006 0.000 1.034 92 D HN 0.585 nan 8.370 nan 0.000 0.507 93 R N 1.119 121.781 120.500 0.270 0.000 1.008 93 R HA -0.246 4.074 4.340 -0.033 0.000 0.429 93 R C -1.383 175.174 176.300 0.429 0.000 1.364 93 R CA 0.245 56.542 56.100 0.329 0.000 1.225 93 R CB -0.810 29.637 30.300 0.244 0.000 3.501 93 R HN 0.552 nan 8.270 nan 0.000 0.510 94 Y N -0.160 120.229 120.300 0.147 0.000 3.129 94 Y HA 0.539 5.080 4.550 -0.016 0.000 0.266 94 Y C 0.719 176.460 175.900 -0.266 0.000 2.052 94 Y CA 0.321 58.368 58.100 -0.089 0.000 1.035 94 Y CB 0.041 38.450 38.460 -0.086 0.000 2.140 94 Y HN 0.576 nan 8.280 nan 0.000 0.420 95 A N 0.389 122.659 122.820 -0.917 0.000 2.024 95 A HA -0.125 4.175 4.320 -0.033 0.000 0.220 95 A C 1.689 179.033 177.584 -0.401 0.000 1.164 95 A CA 2.069 53.622 52.037 -0.807 0.000 0.643 95 A CB -1.217 17.119 19.000 -1.107 0.000 0.806 95 A HN 0.531 nan 8.150 nan 0.000 0.451 96 F N 0.462 120.508 119.950 0.161 0.000 2.146 96 F HA -0.103 4.397 4.527 -0.044 0.000 0.298 96 F C 2.751 178.660 175.800 0.181 0.000 1.096 96 F CA 1.267 59.465 58.000 0.330 0.000 1.275 96 F CB -1.034 38.288 39.000 0.536 0.000 1.008 96 F HN 0.099 nan 8.300 nan 0.000 0.480 97 S N 0.403 116.308 115.700 0.342 0.000 2.359 97 S HA -0.154 4.296 4.470 -0.033 0.000 0.224 97 S C 2.550 177.181 174.600 0.050 0.000 1.035 97 S CA 1.337 59.679 58.200 0.237 0.000 1.018 97 S CB -1.266 62.000 63.200 0.110 0.000 0.876 97 S HN 0.510 nan 8.310 nan 0.000 0.448 98 G N 1.317 110.073 108.800 -0.073 0.000 2.476 98 G HA2 -0.207 3.733 3.960 -0.033 0.000 0.218 98 G HA3 -0.207 3.733 3.960 -0.033 0.000 0.218 98 G C 1.456 176.346 174.900 -0.016 0.000 1.164 98 G CA 1.286 46.317 45.100 -0.114 0.000 0.768 98 G HN 0.439 nan 8.290 nan 0.000 0.560 99 V N 1.302 121.234 119.914 0.030 0.000 2.379 99 V HA -0.031 4.069 4.120 -0.033 0.000 0.245 99 V C 3.289 179.351 176.094 -0.053 0.000 1.044 99 V CA 1.870 64.181 62.300 0.019 0.000 1.036 99 V CB -0.747 31.116 31.823 0.066 0.000 0.664 99 V HN 0.498 nan 8.190 nan 0.000 0.453 100 A N -0.698 122.051 122.820 -0.118 0.000 1.858 100 A HA -0.234 4.066 4.320 -0.033 0.000 0.216 100 A C 2.077 179.495 177.584 -0.278 0.000 1.190 100 A CA 2.037 53.882 52.037 -0.320 0.000 0.617 100 A CB -0.831 17.702 19.000 -0.779 0.000 0.827 100 A HN 0.548 nan 8.150 nan 0.000 0.443 101 Y N -0.171 119.977 120.300 -0.255 0.000 2.293 101 Y HA 0.012 4.541 4.550 -0.034 0.000 0.291 101 Y C 2.889 178.711 175.900 -0.130 0.000 1.137 101 Y CA 0.638 58.599 58.100 -0.232 0.000 1.202 101 Y CB -0.582 37.714 38.460 -0.273 0.000 0.990 101 Y HN 0.333 nan 8.280 nan 0.000 0.537 102 A N 0.042 122.893 122.820 0.053 0.000 1.873 102 A HA -0.104 4.196 4.320 -0.033 0.000 0.215 102 A C 2.449 180.052 177.584 0.032 0.000 1.186 102 A CA 1.807 53.883 52.037 0.065 0.000 0.616 102 A CB -1.227 17.799 19.000 0.044 0.000 0.823 102 A HN 0.371 nan 8.150 nan 0.000 0.442 103 A N -0.231 122.569 122.820 -0.033 0.000 1.930 103 A HA 0.199 4.499 4.320 -0.033 0.000 0.217 103 A C 2.446 179.981 177.584 -0.081 0.000 1.175 103 A CA 1.904 53.908 52.037 -0.055 0.000 0.627 103 A CB -0.902 18.042 19.000 -0.093 0.000 0.815 103 A HN 1.051 nan 8.150 nan 0.000 0.443 104 A N -0.099 122.619 122.820 -0.170 0.000 1.972 104 A HA -0.134 4.166 4.320 -0.033 0.000 0.219 104 A C 1.976 179.541 177.584 -0.032 0.000 1.169 104 A CA 1.774 53.645 52.037 -0.278 0.000 0.635 104 A CB -0.342 18.230 19.000 -0.714 0.000 0.810 104 A HN 0.526 nan 8.150 nan 0.000 0.446 105 K N -1.649 118.830 120.400 0.133 0.000 2.487 105 K HA 0.241 4.541 4.320 -0.033 0.000 0.192 105 K C 1.077 177.776 176.600 0.165 0.000 1.027 105 K CA 0.555 57.007 56.287 0.275 0.000 1.054 105 K CB 0.100 32.782 32.500 0.302 0.000 0.824 105 K HN 0.618 nan 8.250 nan 0.000 0.510 106 G N 0.046 108.904 108.800 0.096 0.000 2.296 106 G HA2 -0.178 3.762 3.960 -0.033 0.000 0.188 106 G HA3 -0.178 3.762 3.960 -0.033 0.000 0.188 106 G C 0.236 175.178 174.900 0.070 0.000 1.000 106 G CA -0.248 44.899 45.100 0.078 0.000 0.672 106 G HN 0.394 nan 8.290 nan 0.000 0.483 107 A N 0.376 123.240 122.820 0.073 0.000 2.327 107 A HA 0.722 5.022 4.320 -0.033 0.000 0.255 107 A C 0.975 178.569 177.584 0.017 0.000 1.099 107 A CA 1.057 53.128 52.037 0.056 0.000 0.801 107 A CB 0.544 19.572 19.000 0.048 0.000 1.062 107 A HN 1.559 nan 8.150 nan 0.000 0.496 108 S N 0.182 115.888 115.700 0.011 0.000 2.505 108 S HA 0.238 4.688 4.470 -0.033 0.000 0.276 108 S C 1.181 175.760 174.600 -0.035 0.000 1.274 108 S CA 0.180 58.372 58.200 -0.013 0.000 1.053 108 S CB -0.074 63.120 63.200 -0.011 0.000 0.919 108 S HN 0.828 nan 8.310 nan 0.000 0.490 109 M N 5.688 125.249 119.600 -0.065 0.000 2.080 109 M HA -0.117 4.343 4.480 -0.033 0.000 0.260 109 M C 2.027 178.243 176.300 -0.141 0.000 1.068 109 M CA 2.822 58.060 55.300 -0.102 0.000 1.109 109 M CB -1.223 31.309 32.600 -0.115 0.000 1.342 109 M HN 0.783 nan 8.290 nan 0.000 0.405 110 T N -1.006 113.470 114.554 -0.131 0.000 2.812 110 T HA -0.104 4.226 4.350 -0.033 0.000 0.264 110 T C 1.739 176.358 174.700 -0.134 0.000 1.042 110 T CA 1.343 63.346 62.100 -0.161 0.000 1.140 110 T CB -0.852 67.938 68.868 -0.129 0.000 0.870 110 T HN 0.460 nan 8.240 nan 0.000 0.445 111 L N 1.646 122.826 121.223 -0.071 0.000 2.083 111 L HA 0.071 4.391 4.340 -0.033 0.000 0.209 111 L C 2.601 179.501 176.870 0.050 0.000 1.083 111 L CA 1.656 56.474 54.840 -0.036 0.000 0.752 111 L CB -0.992 41.089 42.059 0.036 0.000 0.899 111 L HN 0.257 nan 8.230 nan 0.000 0.433 112 S N -0.316 115.431 115.700 0.078 0.000 2.370 112 S HA -0.215 4.235 4.470 -0.033 0.000 0.226 112 S C 1.897 176.560 174.600 0.105 0.000 1.033 112 S CA 1.596 59.892 58.200 0.161 0.000 1.011 112 S CB -0.283 62.946 63.200 0.048 0.000 0.852 112 S HN 0.468 nan 8.310 nan 0.000 0.457 113 K N 1.421 121.747 120.400 -0.123 0.000 2.103 113 K HA -0.091 4.209 4.320 -0.033 0.000 0.207 113 K C 2.461 179.060 176.600 -0.003 0.000 1.048 113 K CA 1.550 57.668 56.287 -0.282 0.000 0.930 113 K CB -0.297 31.698 32.500 -0.842 0.000 0.716 113 K HN 0.497 nan 8.250 nan 0.000 0.444 114 S N -0.083 115.561 115.700 -0.093 0.000 2.474 114 S HA -0.139 4.311 4.470 -0.033 0.000 0.235 114 S C 1.710 176.250 174.600 -0.100 0.000 0.997 114 S CA 0.704 58.834 58.200 -0.116 0.000 0.949 114 S CB -0.442 62.601 63.200 -0.262 0.000 0.766 114 S HN 0.316 nan 8.310 nan 0.000 0.517 115 Y N 1.597 121.961 120.300 0.108 0.000 2.519 115 Y HA 0.198 4.727 4.550 -0.035 0.000 0.287 115 Y C 2.329 178.421 175.900 0.320 0.000 1.128 115 Y CA 0.623 58.817 58.100 0.157 0.000 1.282 115 Y CB 0.136 38.654 38.460 0.095 0.000 1.027 115 Y HN 0.297 nan 8.280 nan 0.000 0.551 116 E N -0.578 119.853 120.200 0.385 0.000 2.476 116 E HA 0.041 4.371 4.350 -0.033 0.000 0.199 116 E C 0.452 177.192 176.600 0.233 0.000 1.021 116 E CA 0.063 56.596 56.400 0.222 0.000 0.907 116 E CB 0.241 30.027 29.700 0.145 0.000 0.974 116 E HN -0.006 nan 8.360 nan 0.000 0.489 117 S N 0.121 116.040 115.700 0.365 0.000 2.546 117 S HA 0.253 4.703 4.470 -0.033 0.000 0.290 117 S C 1.174 175.993 174.600 0.364 0.000 1.262 117 S CA 1.056 59.449 58.200 0.320 0.000 1.083 117 S CB -0.038 63.303 63.200 0.235 0.000 0.859 117 S HN 0.488 nan 8.310 nan 0.000 0.495 118 G N 3.850 112.790 108.800 0.234 0.000 2.253 118 G HA2 -0.180 3.760 3.960 -0.033 0.000 0.209 118 G HA3 -0.180 3.760 3.960 -0.033 0.000 0.209 118 G C 0.085 175.052 174.900 0.111 0.000 0.997 118 G CA -0.160 45.117 45.100 0.295 0.000 0.640 118 G HN 0.673 nan 8.290 nan 0.000 0.496 119 L N 1.990 123.058 121.223 -0.258 0.000 2.467 119 L HA 0.311 4.632 4.340 -0.033 0.000 0.270 119 L C -1.671 175.089 176.870 -0.183 0.000 1.205 119 L CA -1.599 52.925 54.840 -0.527 0.000 0.828 119 L CB 0.313 41.889 42.059 -0.805 0.000 1.101 119 L HN -0.059 nan 8.230 nan 0.000 0.479 120 P HA -0.040 nan 4.420 nan 0.000 0.262 120 P C -0.925 176.375 177.300 -0.000 0.000 1.182 120 P CA 0.166 63.259 63.100 -0.012 0.000 0.761 120 P CB 0.350 32.053 31.700 0.006 0.000 0.795 121 K N 5.857 126.235 120.400 -0.036 0.000 2.297 121 K HA 0.272 4.572 4.320 -0.033 0.000 0.286 121 K C -2.336 174.225 176.600 -0.065 0.000 1.053 121 K CA -1.949 54.306 56.287 -0.052 0.000 0.940 121 K CB 0.051 32.518 32.500 -0.055 0.000 1.019 121 K HN 0.256 nan 8.250 nan 0.000 0.475 122 P HA 0.014 nan 4.420 nan 0.000 0.270 122 P C -0.421 176.802 177.300 -0.128 0.000 1.223 122 P CA -0.156 62.858 63.100 -0.143 0.000 0.785 122 P CB 0.613 32.230 31.700 -0.139 0.000 0.923 123 D N -0.128 120.181 120.400 -0.152 0.000 2.338 123 D HA 0.116 4.736 4.640 -0.033 0.000 0.208 123 D C 0.188 176.359 176.300 -0.215 0.000 0.997 123 D CA 0.857 54.788 54.000 -0.116 0.000 0.880 123 D CB 0.429 41.173 40.800 -0.093 0.000 0.980 123 D HN 0.096 nan 8.370 nan 0.000 0.509 124 L N 0.499 121.522 121.223 -0.334 0.000 2.482 124 L HA 0.352 4.672 4.340 -0.033 0.000 0.263 124 L C -1.774 174.771 176.870 -0.543 0.000 0.957 124 L CA -0.678 53.838 54.840 -0.540 0.000 0.836 124 L CB 2.540 44.304 42.059 -0.491 0.000 1.324 124 L HN -0.340 nan 8.230 nan 0.000 0.406 125 V N 6.273 125.780 119.914 -0.677 0.000 2.385 125 V HA 0.429 4.529 4.120 -0.033 0.000 0.277 125 V C -0.020 175.726 176.094 -0.580 0.000 1.012 125 V CA -0.348 61.473 62.300 -0.798 0.000 0.832 125 V CB 1.233 32.128 31.823 -1.547 0.000 1.028 125 V HN 0.606 nan 8.190 nan 0.000 0.436 126 I N 5.174 125.436 120.570 -0.513 0.000 2.379 126 I HA 0.270 4.420 4.170 -0.033 0.000 0.290 126 I C -0.379 175.687 176.117 -0.084 0.000 1.063 126 I CA 0.014 61.095 61.300 -0.364 0.000 1.351 126 I CB 0.509 38.052 38.000 -0.761 0.000 1.410 126 I HN 0.495 nan 8.210 nan 0.000 0.505 127 F N 8.157 128.114 119.950 0.012 0.000 2.404 127 F HA 0.451 4.956 4.527 -0.037 0.000 0.354 127 F C -0.705 175.109 175.800 0.023 0.000 1.122 127 F CA -0.793 57.261 58.000 0.090 0.000 1.080 127 F CB 0.849 39.968 39.000 0.199 0.000 1.131 127 F HN 0.186 nan 8.300 nan 0.000 0.471 128 L N 6.531 127.384 121.223 -0.617 0.000 2.282 128 L HA 0.264 4.584 4.340 -0.033 0.000 0.287 128 L C 0.264 176.772 176.870 -0.604 0.000 1.075 128 L CA -0.090 54.501 54.840 -0.415 0.000 0.839 128 L CB 0.371 42.302 42.059 -0.214 0.000 1.219 128 L HN 0.548 nan 8.230 nan 0.000 0.434 129 E N 1.339 121.381 120.200 -0.263 0.000 2.418 129 E HA 0.236 4.566 4.350 -0.033 0.000 0.261 129 E C -0.067 176.493 176.600 -0.068 0.000 1.070 129 E CA 0.026 56.382 56.400 -0.075 0.000 0.931 129 E CB 0.798 30.572 29.700 0.123 0.000 0.954 129 E HN 0.555 nan 8.360 nan 0.000 0.439 130 S N 0.535 116.225 115.700 -0.018 0.000 2.605 130 S HA 0.545 4.995 4.470 -0.033 0.000 0.308 130 S C 0.175 174.795 174.600 0.033 0.000 1.113 130 S CA -0.838 57.362 58.200 0.001 0.000 1.049 130 S CB 1.695 64.892 63.200 -0.004 0.000 1.001 130 S HN 0.565 nan 8.310 nan 0.000 0.480 131 G N 1.072 109.892 108.800 0.033 0.000 2.653 131 G HA2 0.321 4.261 3.960 -0.033 0.000 0.265 131 G HA3 0.321 4.261 3.960 -0.033 0.000 0.265 131 G C 0.800 175.719 174.900 0.032 0.000 1.237 131 G CA -0.400 44.720 45.100 0.034 0.000 0.946 131 G HN 0.785 nan 8.290 nan 0.000 0.522 132 S N -0.884 114.833 115.700 0.029 0.000 2.547 132 S HA -0.013 4.437 4.470 -0.033 0.000 0.235 132 S C 2.502 177.119 174.600 0.029 0.000 0.980 132 S CA 1.732 59.949 58.200 0.029 0.000 0.941 132 S CB -0.375 62.840 63.200 0.024 0.000 0.763 132 S HN 0.811 nan 8.310 nan 0.000 0.532 133 K N 0.614 121.030 120.400 0.026 0.000 2.314 133 K HA 0.216 4.516 4.320 -0.033 0.000 0.198 133 K C 1.581 178.199 176.600 0.029 0.000 1.045 133 K CA 0.988 57.290 56.287 0.025 0.000 0.988 133 K CB -0.420 nan 32.500 nan 0.000 0.783 133 K HN 0.652 nan 8.250 nan 0.000 0.484 134 E N -0.314 119.905 120.200 0.031 0.000 2.216 134 E HA 0.215 4.545 4.350 -0.033 0.000 0.192 134 E C 1.880 178.507 176.600 0.045 0.000 0.973 134 E CA 0.412 56.832 56.400 0.034 0.000 0.851 134 E CB 0.086 29.802 29.700 0.026 0.000 0.804 134 E HN 0.451 nan 8.360 nan 0.000 0.477 135 I N 1.531 122.129 120.570 0.047 0.000 2.315 135 I HA -0.227 3.923 4.170 -0.033 0.000 0.248 135 I C 1.079 177.233 176.117 0.062 0.000 1.117 135 I CA 1.166 62.501 61.300 0.058 0.000 1.404 135 I CB -0.127 37.904 38.000 0.052 0.000 1.071 135 I HN 0.064 nan 8.210 nan 0.000 0.419 136 N N 0.206 118.936 118.700 0.051 0.000 2.313 136 N HA 0.008 4.728 4.740 -0.033 0.000 0.207 136 N C 1.541 177.079 175.510 0.048 0.000 1.141 136 N CA -0.204 52.875 53.050 0.049 0.000 0.830 136 N CB 0.269 38.779 38.487 0.039 0.000 1.008 136 N HN 0.075 nan 8.380 nan 0.000 0.481 137 R N 0.915 121.446 120.500 0.052 0.000 2.246 137 R HA 0.138 4.458 4.340 -0.033 0.000 0.199 137 R C -0.285 176.051 176.300 0.060 0.000 0.984 137 R CA 0.256 56.386 56.100 0.049 0.000 1.015 137 R CB -0.062 30.266 30.300 0.047 0.000 0.930 137 R HN 0.274 nan 8.270 nan 0.000 0.475 138 N N 2.203 120.949 118.700 0.075 0.000 2.549 138 N HA -0.032 4.688 4.740 -0.033 0.000 0.267 138 N C 1.355 176.910 175.510 0.075 0.000 1.182 138 N CA 0.121 53.225 53.050 0.091 0.000 1.019 138 N CB 1.212 39.773 38.487 0.124 0.000 1.380 138 N HN 0.014 nan 8.380 nan 0.000 0.505 139 V N -0.193 119.756 119.914 0.059 0.000 2.515 139 V HA 0.109 4.209 4.120 -0.033 0.000 0.250 139 V C 1.365 177.486 176.094 0.044 0.000 1.058 139 V CA 1.395 63.722 62.300 0.045 0.000 1.064 139 V CB -0.666 31.177 31.823 0.034 0.000 0.675 139 V HN 0.621 nan 8.190 nan 0.000 0.461 140 G N 0.558 109.389 108.800 0.051 0.000 2.145 140 G HA2 -0.177 3.763 3.960 -0.033 0.000 0.145 140 G HA3 -0.177 3.763 3.960 -0.033 0.000 0.145 140 G C 0.498 175.410 174.900 0.020 0.000 1.017 140 G CA 0.338 45.463 45.100 0.042 0.000 0.682 140 G HN 0.681 nan 8.290 nan 0.000 0.504 141 E N -0.092 120.121 120.200 0.023 0.000 2.072 141 E HA -0.015 4.315 4.350 -0.033 0.000 0.191 141 E C 0.717 177.309 176.600 -0.013 0.000 0.985 141 E CA 0.719 57.122 56.400 0.005 0.000 0.801 141 E CB 0.122 29.829 29.700 0.012 0.000 0.750 141 E HN 0.650 nan 8.360 nan 0.000 0.452 142 E N 0.343 120.544 120.200 0.001 0.000 2.250 142 E HA 0.208 4.538 4.350 -0.033 0.000 0.269 142 E C 0.808 177.364 176.600 -0.073 0.000 1.018 142 E CA -0.375 56.004 56.400 -0.035 0.000 0.873 142 E CB 1.759 31.469 29.700 0.016 0.000 1.134 142 E HN 0.044 nan 8.360 nan 0.000 0.403 143 I N 1.287 121.727 120.570 -0.216 0.000 2.657 143 I HA -0.266 3.884 4.170 -0.033 0.000 0.261 143 I C 0.608 176.611 176.117 -0.189 0.000 1.212 143 I CA 1.259 62.368 61.300 -0.317 0.000 1.453 143 I CB 0.162 37.759 38.000 -0.672 0.000 1.092 143 I HN 0.465 nan 8.210 nan 0.000 0.452 144 Y N 0.156 120.463 120.300 0.012 0.000 2.555 144 Y HA 0.275 4.805 4.550 -0.034 0.000 0.259 144 Y C 0.436 176.445 175.900 0.181 0.000 1.179 144 Y CA -0.628 57.513 58.100 0.068 0.000 1.230 144 Y CB -0.180 38.491 38.460 0.351 0.000 1.146 144 Y HN 0.127 nan 8.280 nan 0.000 0.526 145 E N 1.104 121.453 120.200 0.248 0.000 2.201 145 E HA 0.115 4.445 4.350 -0.033 0.000 0.272 145 E C -0.532 176.170 176.600 0.170 0.000 1.228 145 E CA -0.227 56.306 56.400 0.223 0.000 1.305 145 E CB 0.143 29.940 29.700 0.161 0.000 1.381 145 E HN 0.222 nan 8.360 nan 0.000 0.475 146 D N -0.458 120.071 120.400 0.215 0.000 2.569 146 D HA 0.225 4.845 4.640 -0.033 0.000 0.266 146 D C 0.686 177.101 176.300 0.193 0.000 1.164 146 D CA -0.674 53.431 54.000 0.175 0.000 1.071 146 D CB 1.532 42.435 40.800 0.173 0.000 1.183 146 D HN -0.023 nan 8.370 nan 0.000 0.613 147 V N -0.551 119.454 119.914 0.151 0.000 2.690 147 V HA -0.011 4.089 4.120 -0.033 0.000 0.240 147 V C 2.167 178.329 176.094 0.114 0.000 1.078 147 V CA 1.700 64.073 62.300 0.121 0.000 1.102 147 V CB -0.204 31.669 31.823 0.084 0.000 0.800 147 V HN 0.851 nan 8.190 nan 0.000 0.479 148 T N -2.080 112.546 114.554 0.119 0.000 3.023 148 T HA -0.105 4.225 4.350 -0.033 0.000 0.266 148 T C 1.749 176.510 174.700 0.103 0.000 1.093 148 T CA 1.026 63.180 62.100 0.091 0.000 1.129 148 T CB -0.405 68.513 68.868 0.082 0.000 0.899 148 T HN 0.321 nan 8.240 nan 0.000 0.491 149 F N 2.000 121.966 119.950 0.027 0.000 2.206 149 F HA 0.102 4.609 4.527 -0.033 0.000 0.298 149 F C 2.489 178.274 175.800 -0.026 0.000 1.090 149 F CA 0.883 58.888 58.000 0.009 0.000 1.323 149 F CB -0.261 38.770 39.000 0.051 0.000 1.028 149 F HN -0.003 nan 8.300 nan 0.000 0.492 150 Q N 0.000 119.838 119.800 0.063 0.000 2.224 150 Q HA -0.205 4.115 4.340 -0.033 0.000 0.203 150 Q C 2.052 178.000 176.000 -0.086 0.000 0.970 150 Q CA 1.195 56.987 55.803 -0.018 0.000 0.865 150 Q CB -0.382 28.428 28.738 0.120 0.000 0.922 150 Q HN 0.456 nan 8.270 nan 0.000 0.445 151 Q N 0.866 120.631 119.800 -0.059 0.000 2.187 151 Q HA -0.016 4.304 4.340 -0.033 0.000 0.199 151 Q C 1.562 177.491 176.000 -0.119 0.000 0.957 151 Q CA 1.240 57.012 55.803 -0.053 0.000 0.857 151 Q CB 0.186 28.915 28.738 -0.015 0.000 0.929 151 Q HN 0.160 nan 8.270 nan 0.000 0.453 152 K N -1.038 119.239 120.400 -0.204 0.000 2.217 152 K HA -0.011 4.289 4.320 -0.033 0.000 0.202 152 K C 1.759 178.143 176.600 -0.360 0.000 1.051 152 K CA 0.982 57.115 56.287 -0.257 0.000 0.952 152 K CB 0.198 32.526 32.500 -0.286 0.000 0.736 152 K HN 0.063 nan 8.250 nan 0.000 0.453 153 V N 1.240 120.853 119.914 -0.502 0.000 2.548 153 V HA -0.187 3.914 4.120 -0.033 0.000 0.249 153 V C 2.009 177.998 176.094 -0.174 0.000 1.055 153 V CA 1.035 63.009 62.300 -0.545 0.000 1.065 153 V CB -0.178 31.147 31.823 -0.829 0.000 0.681 153 V HN 0.240 nan 8.190 nan 0.000 0.462 154 L N -0.046 121.140 121.223 -0.061 0.000 2.093 154 L HA -0.139 4.181 4.340 -0.033 0.000 0.208 154 L C 2.515 179.378 176.870 -0.012 0.000 1.085 154 L CA 1.847 56.731 54.840 0.074 0.000 0.755 154 L CB -0.715 41.373 42.059 0.050 0.000 0.904 154 L HN 0.267 nan 8.230 nan 0.000 0.435 155 Q N -0.289 119.461 119.800 -0.083 0.000 2.084 155 Q HA -0.189 4.131 4.340 -0.033 0.000 0.202 155 Q C 2.081 178.006 176.000 -0.124 0.000 0.978 155 Q CA 1.437 57.179 55.803 -0.102 0.000 0.844 155 Q CB -0.292 28.382 28.738 -0.106 0.000 0.898 155 Q HN 0.562 nan 8.270 nan 0.000 0.426 156 E N -0.130 119.975 120.200 -0.158 0.000 2.072 156 E HA -0.134 4.196 4.350 -0.033 0.000 0.191 156 E C 2.007 178.499 176.600 -0.180 0.000 0.985 156 E CA 0.783 57.071 56.400 -0.186 0.000 0.801 156 E CB -0.469 29.079 29.700 -0.253 0.000 0.750 156 E HN 0.495 nan 8.360 nan 0.000 0.452 157 Y N 1.492 121.681 120.300 -0.185 0.000 2.165 157 Y HA -0.226 4.303 4.550 -0.036 0.000 0.286 157 Y C 2.349 177.959 175.900 -0.483 0.000 1.155 157 Y CA 1.168 59.095 58.100 -0.288 0.000 1.164 157 Y CB 0.135 38.392 38.460 -0.338 0.000 0.978 157 Y HN -0.056 nan 8.280 nan 0.000 0.513 158 K N 0.674 120.936 120.400 -0.230 0.000 2.026 158 K HA -0.165 4.135 4.320 -0.033 0.000 0.208 158 K C 1.798 178.245 176.600 -0.255 0.000 1.048 158 K CA 1.409 57.521 56.287 -0.292 0.000 0.929 158 K CB -0.504 31.877 32.500 -0.199 0.000 0.713 158 K HN 0.348 nan 8.250 nan 0.000 0.439 159 K N 0.416 120.706 120.400 -0.184 0.000 2.044 159 K HA -0.089 4.211 4.320 -0.033 0.000 0.210 159 K C 2.356 178.865 176.600 -0.150 0.000 1.049 159 K CA 1.723 57.922 56.287 -0.147 0.000 0.927 159 K CB -0.187 32.241 32.500 -0.120 0.000 0.713 159 K HN 0.096 nan 8.250 nan 0.000 0.443 160 M N 0.339 119.847 119.600 -0.153 0.000 2.117 160 M HA -0.150 4.310 4.480 -0.033 0.000 0.262 160 M C 2.180 178.324 176.300 -0.260 0.000 1.065 160 M CA 1.543 56.802 55.300 -0.069 0.000 1.114 160 M CB -0.289 32.395 32.600 0.141 0.000 1.361 160 M HN 0.121 nan 8.290 nan 0.000 0.408 161 I N 0.009 120.174 120.570 -0.676 0.000 2.361 161 I HA -0.251 3.899 4.170 -0.033 0.000 0.251 161 I C 1.482 177.372 176.117 -0.378 0.000 1.133 161 I CA 1.291 62.041 61.300 -0.917 0.000 1.413 161 I CB -0.361 37.032 38.000 -1.012 0.000 1.073 161 I HN 0.336 nan 8.210 nan 0.000 0.424 162 E N 0.363 120.411 120.200 -0.254 0.000 2.476 162 E HA -0.066 4.264 4.350 -0.033 0.000 0.191 162 E C 1.465 178.024 176.600 -0.067 0.000 1.064 162 E CA 0.099 56.417 56.400 -0.136 0.000 0.866 162 E CB 0.155 29.780 29.700 -0.125 0.000 0.952 162 E HN 0.542 nan 8.360 nan 0.000 0.492 163 E N -0.147 120.033 120.200 -0.033 0.000 2.075 163 E HA 0.006 4.336 4.350 -0.033 0.000 0.190 163 E C 1.401 178.040 176.600 0.066 0.000 0.969 163 E CA 0.612 57.029 56.400 0.028 0.000 0.815 163 E CB 0.233 29.978 29.700 0.075 0.000 0.776 163 E HN 0.324 nan 8.360 nan 0.000 0.457 164 G N 2.136 111.000 108.800 0.106 0.000 2.175 164 G HA2 -0.255 3.685 3.960 -0.033 0.000 0.244 164 G HA3 -0.255 3.685 3.960 -0.033 0.000 0.244 164 G C 0.621 175.618 174.900 0.161 0.000 0.982 164 G CA 0.673 45.846 45.100 0.122 0.000 0.641 164 G HN 0.397 nan 8.290 nan 0.000 0.527 165 D N -0.210 120.318 120.400 0.213 0.000 2.323 165 D HA 0.135 4.755 4.640 -0.033 0.000 0.209 165 D C 1.002 177.435 176.300 0.222 0.000 0.973 165 D CA 0.306 54.433 54.000 0.211 0.000 0.874 165 D CB 0.381 41.334 40.800 0.255 0.000 0.930 165 D HN 0.330 nan 8.370 nan 0.000 0.521 166 I N 1.087 121.831 120.570 0.290 0.000 2.441 166 I HA 0.125 4.275 4.170 -0.033 0.000 0.295 166 I C 0.043 176.299 176.117 0.232 0.000 0.994 166 I CA -1.162 60.259 61.300 0.202 0.000 1.144 166 I CB 1.155 39.249 38.000 0.157 0.000 1.314 166 I HN 0.091 nan 8.210 nan 0.000 0.445 167 H N 6.062 125.117 119.070 -0.026 0.000 3.291 167 H HA 0.081 4.613 4.556 -0.039 0.000 0.256 167 H C -1.098 174.175 175.328 -0.092 0.000 1.315 167 H CA -0.412 55.624 56.048 -0.021 0.000 1.521 167 H CB 0.216 29.945 29.762 -0.056 0.000 1.621 167 H HN 0.434 nan 8.280 nan 0.000 0.498 168 W N 3.262 124.618 121.300 0.093 0.000 2.359 168 W HA 0.301 4.953 4.660 -0.013 0.000 0.344 168 W C -0.181 176.347 176.519 0.015 0.000 1.170 168 W CA -0.514 56.798 57.345 -0.054 0.000 1.296 168 W CB 1.176 30.588 29.460 -0.080 0.000 1.197 168 W HN 0.475 nan 8.180 nan 0.000 0.618 169 Q N 2.362 122.284 119.800 0.204 0.000 2.295 169 Q HA 0.350 4.670 4.340 -0.033 0.000 0.259 169 Q C -1.189 174.900 176.000 0.148 0.000 0.966 169 Q CA -0.503 55.370 55.803 0.116 0.000 0.763 169 Q CB 1.936 30.654 28.738 -0.032 0.000 1.283 169 Q HN 0.495 nan 8.270 nan 0.000 0.445 170 I N 4.483 125.149 120.570 0.161 0.000 2.353 170 I HA 0.312 4.462 4.170 -0.033 0.000 0.293 170 I C 0.297 176.484 176.117 0.115 0.000 0.992 170 I CA -0.685 60.734 61.300 0.198 0.000 1.268 170 I CB 0.968 39.077 38.000 0.182 0.000 1.387 170 I HN 0.372 nan 8.210 nan 0.000 0.478 171 I N 3.979 124.598 120.570 0.081 0.000 2.330 171 I HA 0.254 4.404 4.170 -0.033 0.000 0.286 171 I C 0.484 176.663 176.117 0.104 0.000 1.025 171 I CA -0.396 60.898 61.300 -0.010 0.000 1.197 171 I CB 0.579 38.503 38.000 -0.127 0.000 1.358 171 I HN 0.490 nan 8.210 nan 0.000 0.467 172 S N 4.147 120.009 115.700 0.270 0.000 2.571 172 S HA -0.053 4.397 4.470 -0.033 0.000 0.298 172 S C 1.556 176.348 174.600 0.321 0.000 1.280 172 S CA 0.508 58.909 58.200 0.335 0.000 1.052 172 S CB 0.568 64.019 63.200 0.419 0.000 0.799 172 S HN 0.829 nan 8.310 nan 0.000 0.501 173 S N 2.872 118.679 115.700 0.178 0.000 2.481 173 S HA -0.017 4.433 4.470 -0.033 0.000 0.231 173 S C 1.140 175.818 174.600 0.130 0.000 0.996 173 S CA 0.870 59.146 58.200 0.127 0.000 0.942 173 S CB -0.370 62.872 63.200 0.071 0.000 0.768 173 S HN 0.841 nan 8.310 nan 0.000 0.520 174 E N 0.241 120.503 120.200 0.104 0.000 2.511 174 E HA 0.239 4.569 4.350 -0.033 0.000 0.196 174 E C -0.538 176.026 176.600 -0.060 0.000 1.066 174 E CA -0.077 56.317 56.400 -0.009 0.000 0.871 174 E CB -0.067 29.575 29.700 -0.096 0.000 0.863 174 E HN 0.557 nan 8.360 nan 0.000 0.520 175 F N 1.011 120.966 119.950 0.009 0.000 2.406 175 F HA 0.179 4.689 4.527 -0.028 0.000 0.327 175 F C 1.060 176.864 175.800 0.006 0.000 1.153 175 F CA -0.638 57.368 58.000 0.009 0.000 1.218 175 F CB 0.600 39.606 39.000 0.011 0.000 1.215 175 F HN -0.216 nan 8.300 nan 0.000 0.570 176 E N 1.213 121.529 120.200 0.194 0.000 2.354 176 E HA 0.057 4.387 4.350 -0.033 0.000 0.269 176 E C 0.930 177.598 176.600 0.114 0.000 1.036 176 E CA 0.032 56.498 56.400 0.111 0.000 0.876 176 E CB 0.607 30.352 29.700 0.074 0.000 1.009 176 E HN 0.393 nan 8.360 nan 0.000 0.416 177 E N 2.594 122.837 120.200 0.072 0.000 2.169 177 E HA -0.262 4.068 4.350 -0.033 0.000 0.202 177 E C 1.184 177.808 176.600 0.040 0.000 1.016 177 E CA 1.723 58.152 56.400 0.049 0.000 0.817 177 E CB -0.056 29.661 29.700 0.028 0.000 0.736 177 E HN 0.716 nan 8.360 nan 0.000 0.462 178 D N -0.153 120.272 120.400 0.042 0.000 2.183 178 D HA -0.096 4.524 4.640 -0.033 0.000 0.203 178 D C 2.003 178.328 176.300 0.042 0.000 0.969 178 D CA 0.828 54.847 54.000 0.033 0.000 0.842 178 D CB -0.411 40.407 40.800 0.030 0.000 0.957 178 D HN 0.112 nan 8.370 nan 0.000 0.484 179 V N 1.106 121.067 119.914 0.079 0.000 2.323 179 V HA -0.186 3.914 4.120 -0.033 0.000 0.244 179 V C 2.697 178.804 176.094 0.021 0.000 1.041 179 V CA 1.405 63.766 62.300 0.102 0.000 1.025 179 V CB -0.580 31.394 31.823 0.251 0.000 0.656 179 V HN 0.107 nan 8.190 nan 0.000 0.451 180 K N 0.491 120.900 120.400 0.016 0.000 2.034 180 K HA -0.325 3.975 4.320 -0.033 0.000 0.214 180 K C 2.266 178.822 176.600 -0.073 0.000 1.051 180 K CA 2.195 58.423 56.287 -0.098 0.000 0.931 180 K CB -0.346 32.141 32.500 -0.021 0.000 0.715 180 K HN 0.263 nan 8.250 nan 0.000 0.446 181 K N 1.522 121.908 120.400 -0.023 0.000 2.089 181 K HA -0.202 4.098 4.320 -0.033 0.000 0.210 181 K C 1.830 178.418 176.600 -0.020 0.000 1.048 181 K CA 1.765 58.043 56.287 -0.016 0.000 0.926 181 K CB -0.114 32.381 32.500 -0.008 0.000 0.714 181 K HN 0.078 nan 8.250 nan 0.000 0.448 182 E N 0.199 120.387 120.200 -0.020 0.000 2.158 182 E HA -0.072 4.258 4.350 -0.033 0.000 0.191 182 E C 2.038 178.613 176.600 -0.040 0.000 0.982 182 E CA 0.560 56.948 56.400 -0.019 0.000 0.823 182 E CB -0.172 29.527 29.700 -0.002 0.000 0.766 182 E HN 0.363 nan 8.360 nan 0.000 0.468 183 L N 0.543 121.719 121.223 -0.080 0.000 1.976 183 L HA -0.174 4.146 4.340 -0.033 0.000 0.209 183 L C 2.385 179.195 176.870 -0.101 0.000 1.071 183 L CA 1.155 55.920 54.840 -0.125 0.000 0.746 183 L CB -0.242 41.652 42.059 -0.275 0.000 0.890 183 L HN 0.107 nan 8.230 nan 0.000 0.432 184 I N -0.500 120.018 120.570 -0.087 0.000 2.226 184 I HA -0.318 3.832 4.170 -0.033 0.000 0.245 184 I C 2.643 178.748 176.117 -0.020 0.000 1.100 184 I CA 0.998 62.273 61.300 -0.042 0.000 1.374 184 I CB -0.537 37.487 38.000 0.041 0.000 1.057 184 I HN 0.293 nan 8.210 nan 0.000 0.413 185 K N 1.365 121.757 120.400 -0.014 0.000 2.074 185 K HA -0.219 4.081 4.320 -0.033 0.000 0.209 185 K C 1.709 178.287 176.600 -0.037 0.000 1.048 185 K CA 1.798 58.077 56.287 -0.014 0.000 0.926 185 K CB -0.326 32.167 32.500 -0.012 0.000 0.713 185 K HN 0.365 nan 8.250 nan 0.000 0.444 186 N N 1.140 119.814 118.700 -0.044 0.000 2.207 186 N HA -0.096 4.624 4.740 -0.033 0.000 0.182 186 N C 1.994 177.459 175.510 -0.076 0.000 1.020 186 N CA 1.386 54.404 53.050 -0.053 0.000 0.858 186 N CB -0.280 38.186 38.487 -0.035 0.000 0.991 186 N HN 0.464 nan 8.380 nan 0.000 0.427 187 I N -1.563 118.961 120.570 -0.077 0.000 2.394 187 I HA -0.110 4.040 4.170 -0.033 0.000 0.251 187 I C 1.893 177.941 176.117 -0.114 0.000 1.136 187 I CA 0.906 62.153 61.300 -0.088 0.000 1.425 187 I CB -0.547 37.395 38.000 -0.096 0.000 1.079 187 I HN -0.210 nan 8.210 nan 0.000 0.425 188 V N 3.075 122.925 119.914 -0.107 0.000 2.270 188 V HA -0.248 3.852 4.120 -0.033 0.000 0.245 188 V C 2.699 178.703 176.094 -0.149 0.000 1.043 188 V CA 2.378 64.615 62.300 -0.104 0.000 1.014 188 V CB -0.555 31.249 31.823 -0.031 0.000 0.645 188 V HN 0.641 nan 8.190 nan 0.000 0.447 189 I N -0.709 119.751 120.570 -0.184 0.000 2.454 189 I HA -0.222 3.928 4.170 -0.033 0.000 0.254 189 I C 2.316 178.051 176.117 -0.636 0.000 1.156 189 I CA 2.225 63.304 61.300 -0.370 0.000 1.433 189 I CB -0.534 37.287 38.000 -0.297 0.000 1.082 189 I HN 0.448 nan 8.210 nan 0.000 0.432 190 E N 1.916 121.908 120.200 -0.346 0.000 2.077 190 E HA -0.225 4.105 4.350 -0.033 0.000 0.193 190 E C 2.277 178.781 176.600 -0.161 0.000 0.989 190 E CA 1.408 57.668 56.400 -0.233 0.000 0.800 190 E CB -0.149 29.489 29.700 -0.105 0.000 0.746 190 E HN 0.650 nan 8.360 nan 0.000 0.452 191 A N 0.954 123.690 122.820 -0.140 0.000 1.930 191 A HA -0.107 4.193 4.320 -0.033 0.000 0.217 191 A C 2.142 179.684 177.584 -0.070 0.000 1.175 191 A CA 1.098 53.082 52.037 -0.088 0.000 0.627 191 A CB -0.499 18.438 19.000 -0.106 0.000 0.815 191 A HN 0.348 nan 8.150 nan 0.000 0.443 192 I N -1.120 119.386 120.570 -0.106 0.000 2.315 192 I HA -0.243 3.907 4.170 -0.033 0.000 0.248 192 I C 2.227 178.405 176.117 0.101 0.000 1.117 192 I CA 1.374 62.662 61.300 -0.019 0.000 1.404 192 I CB -0.586 37.409 38.000 -0.008 0.000 1.071 192 I HN 0.478 nan 8.210 nan 0.000 0.419 193 H N -0.326 118.737 119.070 -0.011 0.000 2.462 193 H HA -0.064 4.467 4.556 -0.041 0.000 0.292 193 H C 2.056 177.380 175.328 -0.007 0.000 1.049 193 H CA 1.465 57.508 56.048 -0.008 0.000 1.334 193 H CB 0.168 29.927 29.762 -0.005 0.000 1.404 193 H HN 0.414 nan 8.280 nan 0.000 0.544 194 T N -2.111 112.505 114.554 0.104 0.000 3.010 194 T HA 0.146 4.476 4.350 -0.033 0.000 0.257 194 T C 0.665 175.384 174.700 0.031 0.000 1.020 194 T CA -0.278 61.857 62.100 0.057 0.000 0.938 194 T CB -0.210 68.683 68.868 0.043 0.000 1.049 194 T HN -0.097 nan 8.240 nan 0.000 0.522 195 V N 4.096 124.023 119.914 0.022 0.000 2.540 195 V HA 0.398 4.498 4.120 -0.033 0.000 0.297 195 V C 0.796 176.895 176.094 0.008 0.000 1.024 195 V CA 0.820 63.124 62.300 0.008 0.000 1.105 195 V CB 0.140 31.959 31.823 -0.007 0.000 0.938 195 V HN 0.874 nan 8.190 nan 0.000 0.482 196 T N 2.317 116.875 114.554 0.005 0.000 2.804 196 T HA 0.870 5.200 4.350 -0.033 0.000 0.290 196 T C 0.087 174.788 174.700 0.001 0.000 1.099 196 T CA -0.072 62.031 62.100 0.004 0.000 1.011 196 T CB 1.567 70.439 68.868 0.007 0.000 1.291 196 T HN 1.816 nan 8.240 nan 0.000 0.523 197 G N 1.142 109.943 108.800 0.001 0.000 2.782 197 G HA2 0.081 4.021 3.960 -0.033 0.000 0.228 197 G HA3 0.081 4.021 3.960 -0.033 0.000 0.228 197 G C -2.890 172.009 174.900 -0.001 0.000 1.372 197 G CA -0.414 44.687 45.100 0.002 0.000 0.862 197 G HN 0.875 nan 8.290 nan 0.000 0.547 198 P HA 0.511 nan 4.420 nan 0.000 0.276 198 P C -0.022 177.276 177.300 -0.003 0.000 1.261 198 P CA -0.411 62.689 63.100 0.000 0.000 0.800 198 P CB 1.011 32.714 31.700 0.005 0.000 1.066 199 V N 0.953 120.864 119.914 -0.005 0.000 2.455 199 V HA 0.354 4.454 4.120 -0.033 0.000 0.273 199 V C 1.375 177.469 176.094 -0.001 0.000 1.045 199 V CA 0.092 62.386 62.300 -0.010 0.000 0.976 199 V CB 0.159 31.973 31.823 -0.014 0.000 0.993 199 V HN 0.800 nan 8.190 nan 0.000 0.475 200 G N 4.160 112.958 108.800 -0.004 0.000 2.588 200 G HA2 0.463 4.403 3.960 -0.033 0.000 0.281 200 G HA3 0.463 4.403 3.960 -0.033 0.000 0.281 200 G C -0.542 174.359 174.900 0.001 0.000 1.236 200 G CA -0.508 44.595 45.100 0.004 0.000 0.969 200 G HN 0.675 nan 8.290 nan 0.000 0.504 201 Q N -1.128 118.679 119.800 0.012 0.000 2.274 201 Q HA 0.454 4.774 4.340 -0.033 0.000 0.260 201 Q C -0.830 175.160 176.000 -0.017 0.000 0.974 201 Q CA -0.821 54.989 55.803 0.011 0.000 0.876 201 Q CB 2.562 31.330 28.738 0.050 0.000 1.297 201 Q HN 0.373 nan 8.270 nan 0.000 0.446 202 L N 2.473 123.648 121.223 -0.080 0.000 2.349 202 L HA 0.198 4.518 4.340 -0.033 0.000 0.275 202 L C -0.802 176.050 176.870 -0.030 0.000 1.115 202 L CA 0.431 55.142 54.840 -0.215 0.000 0.820 202 L CB 0.253 42.037 42.059 -0.458 0.000 1.135 202 L HN 0.699 nan 8.230 nan 0.000 0.445 203 W N 5.149 126.485 121.300 0.061 0.000 6.905 203 W HA -0.277 4.374 4.660 -0.016 0.000 0.419 203 W C -0.422 176.123 176.519 0.043 0.000 1.653 203 W CA 0.257 57.635 57.345 0.055 0.000 1.131 203 W CB -1.700 27.786 29.460 0.044 0.000 2.876 203 W HN 0.526 nan 8.180 nan 0.000 1.563 204 M N 0.000 119.729 119.600 0.215 0.000 2.572 204 M HA 0.000 4.460 4.480 -0.033 0.000 0.227 204 M CA 0.000 55.385 55.300 0.142 0.000 0.988 204 M CB 0.000 32.669 32.600 0.115 0.000 1.302 204 M HN 0.000 nan 8.290 nan 0.000 0.411