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 3kl2_1_G DATA FIRST_RESID 37 DATA SEQUENCE ELDPARTAIV LIEYQNEFTS DGGVLHGAVA DVMQHTGMLA NTVAVVDAAR DATA SEQUENCE QAGVPIMHAP ITFAEGYGEL TRHPYGILKG VVDGKAFVKG TWGAAIVDEL DATA SEQUENCE APVNGDIVIE GKRGLDTFAS TNLDFILRSK GVDTIVLGGF LTNCCVESTM DATA SEQUENCE RTGYERGFRV ITLTDCVAAT SQEEHNNAIS YDFPMFSVPM TSADVIAALE 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.609 176.600 0.015 0.000 1.382 37 E CA 0.000 56.408 56.400 0.013 0.000 0.976 37 E CB 0.000 29.706 29.700 0.011 0.000 0.812 38 L N 1.858 123.089 121.223 0.013 0.000 2.341 38 L HA 0.631 4.970 4.340 -0.001 0.000 0.278 38 L C -0.752 176.125 176.870 0.012 0.000 1.005 38 L CA -1.243 53.605 54.840 0.014 0.000 0.818 38 L CB 2.191 44.257 42.059 0.013 0.000 1.259 38 L HN 0.723 nan 8.230 nan 0.000 0.418 39 D N 4.753 125.161 120.400 0.013 0.000 2.373 39 D HA 0.268 4.907 4.640 -0.001 0.000 0.227 39 D C -1.799 174.507 176.300 0.011 0.000 1.091 39 D CA -2.142 51.865 54.000 0.011 0.000 0.840 39 D CB 2.056 42.863 40.800 0.011 0.000 1.060 39 D HN 0.119 nan 8.370 nan 0.000 0.502 40 P HA -0.202 nan 4.420 nan 0.000 0.218 40 P C 0.801 178.106 177.300 0.008 0.000 1.152 40 P CA 1.761 64.865 63.100 0.006 0.000 0.857 40 P CB 0.244 31.946 31.700 0.004 0.000 0.787 41 A N -1.497 121.328 122.820 0.009 0.000 2.169 41 A HA -0.003 4.317 4.320 -0.001 0.000 0.212 41 A C 1.826 179.419 177.584 0.016 0.000 1.153 41 A CA 0.858 52.901 52.037 0.010 0.000 0.756 41 A CB -0.473 18.531 19.000 0.007 0.000 0.813 41 A HN 0.131 nan 8.150 nan 0.000 0.471 42 R N -0.973 119.540 120.500 0.021 0.000 2.572 42 R HA 0.169 4.508 4.340 -0.001 0.000 0.370 42 R C -0.785 175.544 176.300 0.047 0.000 1.005 42 R CA 0.128 56.249 56.100 0.035 0.000 1.146 42 R CB 0.934 31.252 30.300 0.030 0.000 1.390 42 R HN 0.275 nan 8.270 nan 0.000 0.553 43 T N 0.363 114.936 114.554 0.032 0.000 2.885 43 T HA 0.759 5.109 4.350 -0.001 0.000 0.285 43 T C -0.754 173.952 174.700 0.010 0.000 1.019 43 T CA -0.649 61.468 62.100 0.027 0.000 1.010 43 T CB 2.150 71.028 68.868 0.017 0.000 1.022 43 T HN 0.151 nan 8.240 nan 0.000 0.466 44 A N 2.242 125.060 122.820 -0.004 0.000 2.475 44 A HA 0.786 5.105 4.320 -0.001 0.000 0.301 44 A C -1.117 176.437 177.584 -0.051 0.000 1.059 44 A CA -0.795 51.222 52.037 -0.034 0.000 0.710 44 A CB 1.046 20.017 19.000 -0.048 0.000 1.288 44 A HN 0.692 nan 8.150 nan 0.000 0.408 45 I N 2.049 122.576 120.570 -0.072 0.000 2.331 45 I HA 0.366 4.536 4.170 -0.001 0.000 0.292 45 I C -0.446 175.597 176.117 -0.123 0.000 0.998 45 I CA -0.476 60.770 61.300 -0.091 0.000 1.267 45 I CB 0.912 38.847 38.000 -0.108 0.000 1.386 45 I HN 0.250 nan 8.210 nan 0.000 0.476 46 V N 7.640 127.490 119.914 -0.106 0.000 2.350 46 V HA 0.400 4.519 4.120 -0.001 0.000 0.285 46 V C 0.107 176.166 176.094 -0.058 0.000 1.014 46 V CA -0.560 61.671 62.300 -0.115 0.000 0.831 46 V CB 1.839 33.579 31.823 -0.138 0.000 1.000 46 V HN 0.433 nan 8.190 nan 0.000 0.433 47 L N 6.352 127.540 121.223 -0.059 0.000 2.276 47 L HA 0.579 4.918 4.340 -0.001 0.000 0.286 47 L C -0.458 176.563 176.870 0.252 0.000 1.024 47 L CA -0.345 54.562 54.840 0.112 0.000 0.826 47 L CB 1.524 43.494 42.059 -0.147 0.000 1.211 47 L HN 0.498 nan 8.230 nan 0.000 0.422 48 I N 3.794 124.536 120.570 0.287 0.000 2.297 48 I HA 0.127 4.297 4.170 -0.001 0.000 0.291 48 I C 0.383 176.637 176.117 0.229 0.000 1.033 48 I CA -0.164 61.235 61.300 0.165 0.000 1.253 48 I CB 0.616 38.650 38.000 0.056 0.000 1.396 48 I HN 0.733 nan 8.210 nan 0.000 0.476 49 E N 3.431 123.784 120.200 0.254 0.000 2.637 49 E HA -0.263 4.087 4.350 -0.001 0.000 0.265 49 E C -0.780 176.073 176.600 0.423 0.000 1.073 49 E CA 0.423 56.997 56.400 0.289 0.000 0.778 49 E CB -1.298 28.583 29.700 0.303 0.000 1.362 49 E HN 0.565 nan 8.360 nan 0.000 0.413 50 Y N 1.061 121.578 120.300 0.362 0.000 2.758 50 Y HA 0.076 4.626 4.550 -0.001 0.000 0.351 50 Y C 1.012 177.029 175.900 0.195 0.000 1.214 50 Y CA 0.290 58.614 58.100 0.374 0.000 1.983 50 Y CB 0.062 38.703 38.460 0.301 0.000 2.062 50 Y HN 0.116 nan 8.280 nan 0.000 0.416 51 Q N -0.060 119.884 119.800 0.241 0.000 2.348 51 Q HA 0.249 4.589 4.340 -0.001 0.000 0.271 51 Q C 0.659 176.592 176.000 -0.113 0.000 1.067 51 Q CA -0.997 54.845 55.803 0.064 0.000 0.839 51 Q CB 1.223 30.040 28.738 0.131 0.000 1.354 51 Q HN 0.366 nan 8.270 nan 0.000 0.447 52 N N 1.074 119.554 118.700 -0.367 0.000 2.184 52 N HA -0.230 4.510 4.740 -0.001 0.000 0.190 52 N C 1.176 176.369 175.510 -0.529 0.000 1.011 52 N CA 1.247 53.899 53.050 -0.662 0.000 0.867 52 N CB 0.167 37.640 38.487 -1.689 0.000 0.993 52 N HN 0.587 nan 8.380 nan 0.000 0.433 53 E N -0.252 119.645 120.200 -0.504 0.000 2.118 53 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 53 E C 1.342 177.680 176.600 -0.436 0.000 0.992 53 E CA 1.108 57.160 56.400 -0.579 0.000 0.804 53 E CB -0.107 28.882 29.700 -1.185 0.000 0.741 53 E HN 0.284 nan 8.360 nan 0.000 0.458 54 F N -0.722 119.044 119.950 -0.306 0.000 2.220 54 F HA 0.032 4.558 4.527 -0.002 0.000 0.290 54 F C 2.579 178.278 175.800 -0.168 0.000 1.080 54 F CA 1.555 59.297 58.000 -0.429 0.000 1.318 54 F CB -0.938 37.344 39.000 -1.196 0.000 1.063 54 F HN 0.105 nan 8.300 nan 0.000 0.498 55 T N -3.370 111.193 114.554 0.014 0.000 3.067 55 T HA 0.164 4.514 4.350 -0.001 0.000 0.257 55 T C 0.571 175.254 174.700 -0.029 0.000 1.105 55 T CA 0.310 62.493 62.100 0.139 0.000 1.104 55 T CB -0.290 68.679 68.868 0.168 0.000 0.925 55 T HN 0.002 nan 8.240 nan 0.000 0.498 56 S N 1.472 117.008 115.700 -0.272 0.000 2.548 56 S HA 0.462 4.931 4.470 -0.001 0.000 0.286 56 S C -1.306 173.016 174.600 -0.463 0.000 1.098 56 S CA -0.987 57.014 58.200 -0.332 0.000 0.930 56 S CB 1.566 64.802 63.200 0.060 0.000 1.070 56 S HN 0.251 nan 8.310 nan 0.000 0.480 57 D N 1.471 121.640 120.400 -0.385 0.000 2.658 57 D HA 0.318 4.957 4.640 -0.001 0.000 0.230 57 D C 1.372 177.717 176.300 0.074 0.000 1.118 57 D CA 2.225 56.176 54.000 -0.082 0.000 0.848 57 D CB 0.164 40.960 40.800 -0.006 0.000 1.160 57 D HN 0.967 nan 8.370 nan 0.000 0.497 58 G N 1.604 110.469 108.800 0.108 0.000 2.234 58 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.235 58 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.235 58 G C 0.767 175.803 174.900 0.227 0.000 0.997 58 G CA 0.114 45.269 45.100 0.093 0.000 0.623 58 G HN 0.855 nan 8.290 nan 0.000 0.514 59 G N -0.090 108.894 108.800 0.307 0.000 2.432 59 G HA2 0.480 4.439 3.960 -0.001 0.000 0.239 59 G HA3 0.480 4.439 3.960 -0.001 0.000 0.239 59 G C 1.256 176.188 174.900 0.054 0.000 1.291 59 G CA 0.393 45.593 45.100 0.165 0.000 0.863 59 G HN 0.812 nan 8.290 nan 0.000 0.560 60 V N 2.403 122.274 119.914 -0.072 0.000 2.392 60 V HA -0.143 3.977 4.120 -0.001 0.000 0.249 60 V C 2.254 178.296 176.094 -0.086 0.000 1.059 60 V CA 1.545 63.787 62.300 -0.095 0.000 1.051 60 V CB -0.363 31.356 31.823 -0.172 0.000 0.658 60 V HN 0.615 nan 8.190 nan 0.000 0.455 61 L N -1.328 119.811 121.223 -0.139 0.000 2.769 61 L HA 0.211 4.551 4.340 -0.001 0.000 0.240 61 L C 1.929 178.866 176.870 0.113 0.000 1.163 61 L CA 0.024 54.845 54.840 -0.031 0.000 0.962 61 L CB -0.332 41.645 42.059 -0.136 0.000 1.258 61 L HN 0.349 nan 8.230 nan 0.000 0.513 62 H N 0.875 119.956 119.070 0.019 0.000 2.363 62 H HA -0.031 4.524 4.556 -0.001 0.000 0.301 62 H C 2.074 177.449 175.328 0.077 0.000 1.074 62 H CA 1.698 57.786 56.048 0.065 0.000 1.354 62 H CB 0.151 29.948 29.762 0.059 0.000 1.397 62 H HN 0.189 nan 8.280 nan 0.000 0.516 63 G N 0.037 108.797 108.800 -0.067 0.000 2.442 63 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.219 63 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.219 63 G C 1.869 176.708 174.900 -0.102 0.000 1.141 63 G CA 0.884 45.923 45.100 -0.101 0.000 0.763 63 G HN 0.605 nan 8.290 nan 0.000 0.554 64 A N 0.222 123.019 122.820 -0.040 0.000 2.015 64 A HA 0.134 4.453 4.320 -0.001 0.000 0.219 64 A C 2.430 180.004 177.584 -0.016 0.000 1.163 64 A CA 2.224 54.258 52.037 -0.005 0.000 0.646 64 A CB -0.361 18.667 19.000 0.046 0.000 0.806 64 A HN 0.980 nan 8.150 nan 0.000 0.448 65 V N -4.443 115.450 119.914 -0.036 0.000 3.578 65 V HA 0.523 4.642 4.120 -0.001 0.000 0.290 65 V C 2.018 178.073 176.094 -0.065 0.000 1.376 65 V CA 0.647 62.945 62.300 -0.004 0.000 1.083 65 V CB -0.634 31.261 31.823 0.119 0.000 0.911 65 V HN 0.404 nan 8.190 nan 0.000 0.433 66 A N 1.411 124.102 122.820 -0.216 0.000 1.865 66 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 66 A C 1.930 179.477 177.584 -0.061 0.000 1.191 66 A CA 2.404 54.311 52.037 -0.216 0.000 0.623 66 A CB -0.801 18.029 19.000 -0.283 0.000 0.826 66 A HN 0.551 nan 8.150 nan 0.000 0.444 67 D N -0.322 120.044 120.400 -0.058 0.000 2.123 67 D HA -0.111 4.529 4.640 -0.001 0.000 0.196 67 D C 2.092 178.373 176.300 -0.032 0.000 0.992 67 D CA 1.621 55.603 54.000 -0.029 0.000 0.833 67 D CB -0.439 40.337 40.800 -0.040 0.000 0.954 67 D HN 0.263 nan 8.370 nan 0.000 0.455 68 V N 1.062 120.926 119.914 -0.083 0.000 2.379 68 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 68 V C 2.595 178.627 176.094 -0.104 0.000 1.044 68 V CA 1.082 63.286 62.300 -0.159 0.000 1.036 68 V CB -0.412 31.235 31.823 -0.293 0.000 0.664 68 V HN 0.155 nan 8.190 nan 0.000 0.453 69 M N -0.444 119.135 119.600 -0.034 0.000 2.088 69 M HA -0.336 4.143 4.480 -0.001 0.000 0.256 69 M C 2.432 178.757 176.300 0.041 0.000 1.071 69 M CA 2.306 57.626 55.300 0.035 0.000 1.097 69 M CB -0.571 32.119 32.600 0.151 0.000 1.315 69 M HN 0.368 nan 8.290 nan 0.000 0.406 70 Q N -0.659 119.170 119.800 0.049 0.000 2.084 70 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 70 Q C 2.145 178.164 176.000 0.031 0.000 0.978 70 Q CA 1.494 57.326 55.803 0.048 0.000 0.844 70 Q CB -0.224 28.544 28.738 0.051 0.000 0.898 70 Q HN 0.598 nan 8.270 nan 0.000 0.426 71 H N -0.327 118.713 119.070 -0.051 0.000 2.389 71 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 71 H C 1.919 177.213 175.328 -0.057 0.000 1.081 71 H CA 1.962 57.975 56.048 -0.058 0.000 1.345 71 H CB 0.231 29.941 29.762 -0.087 0.000 1.393 71 H HN 0.469 nan 8.280 nan 0.000 0.520 72 T N -2.906 111.660 114.554 0.020 0.000 3.014 72 T HA 0.102 4.452 4.350 -0.001 0.000 0.263 72 T C 1.639 176.327 174.700 -0.019 0.000 1.078 72 T CA 0.943 63.039 62.100 -0.006 0.000 1.135 72 T CB -0.373 68.475 68.868 -0.034 0.000 0.895 72 T HN 0.495 nan 8.240 nan 0.000 0.480 73 G N 2.123 110.917 108.800 -0.011 0.000 2.221 73 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.265 73 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.265 73 G C 0.652 175.571 174.900 0.032 0.000 1.041 73 G CA 0.719 45.825 45.100 0.010 0.000 0.807 73 G HN 0.798 nan 8.290 nan 0.000 0.502 74 M N -1.898 117.720 119.600 0.030 0.000 2.175 74 M HA 0.254 4.734 4.480 -0.001 0.000 0.264 74 M C 2.081 178.449 176.300 0.113 0.000 1.063 74 M CA 2.103 57.426 55.300 0.038 0.000 1.119 74 M CB -0.521 32.048 32.600 -0.051 0.000 1.377 74 M HN 0.232 nan 8.290 nan 0.000 0.415 75 L N 1.175 122.484 121.223 0.144 0.000 1.976 75 L HA 0.009 4.348 4.340 -0.001 0.000 0.209 75 L C 2.753 179.694 176.870 0.117 0.000 1.071 75 L CA 2.366 57.322 54.840 0.192 0.000 0.746 75 L CB -1.431 40.747 42.059 0.198 0.000 0.890 75 L HN 0.474 nan 8.230 nan 0.000 0.432 76 A N -0.916 121.953 122.820 0.082 0.000 1.969 76 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 76 A C 2.045 179.651 177.584 0.037 0.000 1.169 76 A CA 1.666 53.734 52.037 0.051 0.000 0.635 76 A CB -0.672 18.352 19.000 0.041 0.000 0.810 76 A HN 0.579 nan 8.150 nan 0.000 0.445 77 N N -0.012 118.713 118.700 0.041 0.000 2.084 77 N HA -0.102 4.637 4.740 -0.001 0.000 0.190 77 N C 1.733 177.258 175.510 0.024 0.000 1.030 77 N CA 2.001 55.070 53.050 0.031 0.000 0.849 77 N CB -0.910 37.598 38.487 0.035 0.000 1.012 77 N HN 0.488 nan 8.380 nan 0.000 0.423 78 T N 0.887 115.464 114.554 0.039 0.000 2.746 78 T HA -0.045 4.304 4.350 -0.001 0.000 0.267 78 T C 2.169 176.830 174.700 -0.065 0.000 1.039 78 T CA 0.791 62.880 62.100 -0.017 0.000 1.142 78 T CB -0.413 68.421 68.868 -0.056 0.000 0.866 78 T HN -0.035 nan 8.240 nan 0.000 0.444 79 V N 1.747 121.639 119.914 -0.036 0.000 2.332 79 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 79 V C 2.897 178.978 176.094 -0.022 0.000 1.055 79 V CA 1.773 64.054 62.300 -0.031 0.000 1.038 79 V CB -1.171 30.652 31.823 -0.001 0.000 0.651 79 V HN 0.551 nan 8.190 nan 0.000 0.450 80 A N -0.556 122.259 122.820 -0.009 0.000 1.972 80 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 80 A C 2.364 179.939 177.584 -0.014 0.000 1.169 80 A CA 1.901 53.934 52.037 -0.007 0.000 0.635 80 A CB -0.555 18.446 19.000 0.001 0.000 0.810 80 A HN 0.353 nan 8.150 nan 0.000 0.446 81 V N -0.423 119.479 119.914 -0.021 0.000 2.358 81 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 81 V C 2.564 178.633 176.094 -0.041 0.000 1.047 81 V CA 1.909 64.193 62.300 -0.027 0.000 1.035 81 V CB -0.614 31.193 31.823 -0.027 0.000 0.658 81 V HN 0.383 nan 8.190 nan 0.000 0.452 82 V N 0.198 120.076 119.914 -0.060 0.000 2.343 82 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 82 V C 2.274 178.345 176.094 -0.039 0.000 1.051 82 V CA 2.103 64.363 62.300 -0.067 0.000 1.036 82 V CB -0.738 31.031 31.823 -0.089 0.000 0.654 82 V HN 0.535 nan 8.190 nan 0.000 0.451 83 D N 0.839 121.223 120.400 -0.027 0.000 2.092 83 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 83 D C 2.264 178.556 176.300 -0.013 0.000 0.994 83 D CA 1.867 55.858 54.000 -0.015 0.000 0.828 83 D CB -0.580 40.215 40.800 -0.009 0.000 0.963 83 D HN 0.417 nan 8.370 nan 0.000 0.450 84 A N 0.904 123.716 122.820 -0.013 0.000 1.917 84 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 84 A C 2.294 179.870 177.584 -0.013 0.000 1.182 84 A CA 2.620 54.651 52.037 -0.010 0.000 0.633 84 A CB -0.800 18.195 19.000 -0.008 0.000 0.819 84 A HN 0.262 nan 8.150 nan 0.000 0.448 85 A N -0.642 122.166 122.820 -0.021 0.000 1.898 85 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 85 A C 2.251 179.824 177.584 -0.019 0.000 1.181 85 A CA 1.253 53.276 52.037 -0.023 0.000 0.620 85 A CB -0.434 18.543 19.000 -0.038 0.000 0.819 85 A HN 0.472 nan 8.150 nan 0.000 0.442 86 R N -0.534 119.955 120.500 -0.018 0.000 2.081 86 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 86 R C 2.353 178.650 176.300 -0.006 0.000 1.131 86 R CA 1.753 57.847 56.100 -0.011 0.000 0.960 86 R CB -0.491 29.805 30.300 -0.007 0.000 0.856 86 R HN 0.702 nan 8.270 nan 0.000 0.436 87 Q N -0.172 119.625 119.800 -0.006 0.000 2.079 87 Q HA -0.038 4.301 4.340 -0.001 0.000 0.200 87 Q C 1.832 177.831 176.000 -0.003 0.000 0.974 87 Q CA 1.488 57.289 55.803 -0.003 0.000 0.840 87 Q CB -0.007 28.729 28.738 -0.003 0.000 0.898 87 Q HN 0.333 nan 8.270 nan 0.000 0.430 88 A N -0.274 122.544 122.820 -0.004 0.000 2.235 88 A HA 0.197 4.517 4.320 -0.001 0.000 0.208 88 A C 1.332 178.914 177.584 -0.003 0.000 1.172 88 A CA 0.826 52.861 52.037 -0.003 0.000 0.786 88 A CB -0.497 18.501 19.000 -0.003 0.000 0.804 88 A HN 0.491 nan 8.150 nan 0.000 0.479 89 G N -1.350 107.447 108.800 -0.004 0.000 2.176 89 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.252 89 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.252 89 G C 0.045 174.942 174.900 -0.004 0.000 1.024 89 G CA 0.201 45.300 45.100 -0.003 0.000 0.755 89 G HN 0.754 nan 8.290 nan 0.000 0.507 90 V N 2.363 122.272 119.914 -0.008 0.000 2.432 90 V HA 0.431 4.550 4.120 -0.001 0.000 0.275 90 V C -1.257 174.826 176.094 -0.019 0.000 1.043 90 V CA -1.531 60.762 62.300 -0.012 0.000 0.925 90 V CB 1.551 33.365 31.823 -0.015 0.000 0.985 90 V HN 0.223 nan 8.190 nan 0.000 0.466 91 P HA 0.162 nan 4.420 nan 0.000 0.268 91 P C -0.789 176.482 177.300 -0.048 0.000 1.204 91 P CA -0.107 62.979 63.100 -0.023 0.000 0.768 91 P CB 0.527 32.218 31.700 -0.014 0.000 0.842 92 I N 4.291 124.826 120.570 -0.058 0.000 2.304 92 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 92 I C 0.779 176.816 176.117 -0.134 0.000 1.018 92 I CA -0.422 60.802 61.300 -0.128 0.000 1.260 92 I CB -0.012 37.902 38.000 -0.144 0.000 1.390 92 I HN 0.259 nan 8.210 nan 0.000 0.475 93 M N 5.995 125.489 119.600 -0.177 0.000 2.167 93 M HA 0.371 4.850 4.480 -0.001 0.000 0.333 93 M C -0.406 175.783 176.300 -0.185 0.000 1.030 93 M CA -0.387 54.839 55.300 -0.122 0.000 0.963 93 M CB 1.394 33.936 32.600 -0.097 0.000 1.589 93 M HN 0.380 nan 8.290 nan 0.000 0.431 94 H N 1.888 120.935 119.070 -0.039 0.000 2.467 94 H HA 0.534 5.089 4.556 -0.001 0.000 0.326 94 H C -0.617 174.694 175.328 -0.028 0.000 1.094 94 H CA -0.424 55.613 56.048 -0.019 0.000 1.253 94 H CB 1.595 31.349 29.762 -0.013 0.000 1.439 94 H HN 0.787 nan 8.280 nan 0.000 0.479 95 A N 6.009 128.887 122.820 0.096 0.000 2.802 95 A HA 0.310 4.629 4.320 -0.001 0.000 0.344 95 A C -2.579 175.019 177.584 0.024 0.000 1.215 95 A CA -1.464 50.582 52.037 0.015 0.000 0.821 95 A CB 0.185 19.151 19.000 -0.057 0.000 1.099 95 A HN 0.353 nan 8.150 nan 0.000 0.479 96 P HA 0.436 nan 4.420 nan 0.000 0.282 96 P C -0.385 176.834 177.300 -0.136 0.000 1.249 96 P CA -0.320 62.763 63.100 -0.029 0.000 0.806 96 P CB 1.609 33.300 31.700 -0.016 0.000 0.984 97 I N 1.969 122.392 120.570 -0.245 0.000 2.460 97 I HA 0.567 4.737 4.170 -0.001 0.000 0.298 97 I C -0.526 175.385 176.117 -0.342 0.000 0.989 97 I CA -0.075 60.993 61.300 -0.387 0.000 1.173 97 I CB 1.645 39.339 38.000 -0.510 0.000 1.338 97 I HN 0.534 nan 8.210 nan 0.000 0.456 98 T N 2.550 116.816 114.554 -0.480 0.000 2.840 98 T HA 0.567 4.917 4.350 -0.001 0.000 0.317 98 T C -1.127 173.182 174.700 -0.653 0.000 1.401 98 T CA -0.678 61.256 62.100 -0.277 0.000 1.028 98 T CB 1.210 69.992 68.868 -0.143 0.000 1.317 98 T HN 0.328 nan 8.240 nan 0.000 0.495 99 F N 0.660 120.603 119.950 -0.012 0.000 2.574 99 F HA 0.716 5.242 4.527 -0.001 0.000 0.313 99 F C 0.621 176.300 175.800 -0.202 0.000 1.130 99 F CA -1.192 56.758 58.000 -0.083 0.000 0.936 99 F CB 1.880 40.848 39.000 -0.054 0.000 1.219 99 F HN 1.043 nan 8.300 nan 0.000 0.445 100 A N 2.411 125.221 122.820 -0.017 0.000 2.565 100 A HA 0.075 4.395 4.320 -0.001 0.000 0.237 100 A C 0.499 177.981 177.584 -0.169 0.000 1.053 100 A CA -0.148 51.847 52.037 -0.070 0.000 0.755 100 A CB 0.037 19.014 19.000 -0.038 0.000 0.980 100 A HN 0.703 nan 8.150 nan 0.000 0.506 101 E N 0.600 120.707 120.200 -0.154 0.000 2.502 101 E HA 0.219 4.569 4.350 -0.001 0.000 0.261 101 E C 1.362 177.863 176.600 -0.166 0.000 0.974 101 E CA 1.701 57.984 56.400 -0.194 0.000 0.936 101 E CB 0.484 30.127 29.700 -0.095 0.000 0.926 101 E HN 1.422 nan 8.360 nan 0.000 0.459 102 G N 3.897 112.584 108.800 -0.188 0.000 2.194 102 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.236 102 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.236 102 G C 0.271 175.213 174.900 0.069 0.000 0.987 102 G CA 0.107 45.194 45.100 -0.021 0.000 0.635 102 G HN 0.599 nan 8.290 nan 0.000 0.520 103 Y N -1.396 118.919 120.300 0.026 0.000 3.721 103 Y HA -0.253 4.297 4.550 -0.000 0.000 0.218 103 Y C 2.106 178.019 175.900 0.022 0.000 1.188 103 Y CA 1.204 59.318 58.100 0.024 0.000 1.607 103 Y CB -1.793 36.624 38.460 -0.071 0.000 1.496 103 Y HN 0.828 nan 8.280 nan 0.000 0.626 104 G N -0.165 108.691 108.800 0.092 0.000 2.509 104 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.218 104 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.218 104 G C 1.241 176.181 174.900 0.067 0.000 1.124 104 G CA 0.816 45.953 45.100 0.061 0.000 0.776 104 G HN 0.632 nan 8.290 nan 0.000 0.547 105 E N -0.651 119.608 120.200 0.099 0.000 2.427 105 E HA 0.158 4.508 4.350 -0.001 0.000 0.196 105 E C 0.585 177.258 176.600 0.122 0.000 1.028 105 E CA -0.033 56.429 56.400 0.103 0.000 0.864 105 E CB 0.172 29.945 29.700 0.122 0.000 0.813 105 E HN 0.349 nan 8.360 nan 0.000 0.514 106 L N 0.155 121.460 121.223 0.138 0.000 2.313 106 L HA 0.250 4.589 4.340 -0.001 0.000 0.268 106 L C 0.606 177.503 176.870 0.045 0.000 1.010 106 L CA -0.901 54.000 54.840 0.101 0.000 0.814 106 L CB 1.577 43.698 42.059 0.104 0.000 1.304 106 L HN -0.131 nan 8.230 nan 0.000 0.441 107 T N 0.322 114.891 114.554 0.025 0.000 2.923 107 T HA -0.077 4.272 4.350 -0.001 0.000 0.309 107 T C 1.252 175.915 174.700 -0.061 0.000 1.059 107 T CA 0.417 62.516 62.100 -0.002 0.000 1.133 107 T CB 0.301 69.188 68.868 0.032 0.000 1.053 107 T HN 0.579 nan 8.240 nan 0.000 0.530 108 R N 2.169 122.572 120.500 -0.162 0.000 2.316 108 R HA 0.012 4.351 4.340 -0.001 0.000 0.202 108 R C 0.262 176.282 176.300 -0.466 0.000 1.029 108 R CA 0.670 56.575 56.100 -0.324 0.000 1.018 108 R CB 0.016 30.046 30.300 -0.450 0.000 0.888 108 R HN 0.627 nan 8.270 nan 0.000 0.471 109 H N 0.447 119.532 119.070 0.025 0.000 2.379 109 H HA 0.258 4.814 4.556 -0.001 0.000 0.229 109 H C -2.193 173.169 175.328 0.057 0.000 1.423 109 H CA -2.316 53.752 56.048 0.034 0.000 1.375 109 H CB 0.487 30.276 29.762 0.045 0.000 1.592 109 H HN 0.115 nan 8.280 nan 0.000 0.507 110 P HA 0.133 nan 4.420 nan 0.000 0.274 110 P C -0.386 176.985 177.300 0.117 0.000 1.256 110 P CA -0.173 62.951 63.100 0.041 0.000 0.795 110 P CB 1.347 33.000 31.700 -0.079 0.000 1.038 111 Y N -3.150 117.158 120.300 0.012 0.000 2.615 111 Y HA 0.639 5.190 4.550 0.002 0.000 0.341 111 Y C 0.265 176.170 175.900 0.008 0.000 1.089 111 Y CA -0.346 57.760 58.100 0.010 0.000 1.049 111 Y CB 0.862 39.332 38.460 0.017 0.000 1.296 111 Y HN 0.945 nan 8.280 nan 0.000 0.470 112 G N 1.448 110.319 108.800 0.118 0.000 2.632 112 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.224 112 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.224 112 G C 0.107 174.990 174.900 -0.027 0.000 1.341 112 G CA 0.194 45.304 45.100 0.017 0.000 0.880 112 G HN 1.351 nan 8.290 nan 0.000 0.566 113 I N 0.666 121.219 120.570 -0.028 0.000 2.264 113 I HA -0.040 4.130 4.170 -0.001 0.000 0.248 113 I C 2.651 178.744 176.117 -0.039 0.000 1.111 113 I CA 2.013 63.310 61.300 -0.006 0.000 1.382 113 I CB -0.401 37.615 38.000 0.028 0.000 1.060 113 I HN 0.472 nan 8.210 nan 0.000 0.418 114 L N -0.035 121.135 121.223 -0.088 0.000 2.275 114 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 114 L C 2.462 179.221 176.870 -0.186 0.000 1.119 114 L CA 1.047 55.809 54.840 -0.129 0.000 0.790 114 L CB -0.731 41.249 42.059 -0.131 0.000 0.919 114 L HN 0.254 nan 8.230 nan 0.000 0.443 115 K N 0.595 120.912 120.400 -0.138 0.000 2.103 115 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 115 K C 2.011 178.528 176.600 -0.138 0.000 1.048 115 K CA 1.534 57.747 56.287 -0.124 0.000 0.930 115 K CB -0.244 32.228 32.500 -0.046 0.000 0.716 115 K HN 0.359 nan 8.250 nan 0.000 0.444 116 G N 0.190 108.933 108.800 -0.096 0.000 2.421 116 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.217 116 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.217 116 G C 1.451 176.275 174.900 -0.126 0.000 1.143 116 G CA 0.579 45.631 45.100 -0.080 0.000 0.784 116 G HN 0.178 nan 8.290 nan 0.000 0.541 117 V N 0.624 120.443 119.914 -0.159 0.000 2.261 117 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 117 V C 2.985 178.811 176.094 -0.448 0.000 1.047 117 V CA 1.611 63.781 62.300 -0.216 0.000 1.015 117 V CB -0.557 31.124 31.823 -0.236 0.000 0.642 117 V HN 0.241 nan 8.190 nan 0.000 0.446 118 V N 0.356 119.863 119.914 -0.679 0.000 2.220 118 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 118 V C 2.310 178.098 176.094 -0.510 0.000 1.049 118 V CA 2.449 64.137 62.300 -1.021 0.000 1.003 118 V CB -0.836 30.520 31.823 -0.780 0.000 0.634 118 V HN 0.544 nan 8.190 nan 0.000 0.444 119 D N 0.597 120.823 120.400 -0.292 0.000 2.190 119 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 119 D C 2.051 178.281 176.300 -0.117 0.000 0.992 119 D CA 1.619 55.526 54.000 -0.155 0.000 0.854 119 D CB -0.553 40.187 40.800 -0.100 0.000 0.936 119 D HN 0.516 nan 8.370 nan 0.000 0.462 120 G N -0.193 108.529 108.800 -0.132 0.000 2.712 120 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.212 120 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.212 120 G C 0.368 175.229 174.900 -0.065 0.000 1.142 120 G CA -0.041 45.005 45.100 -0.090 0.000 0.789 120 G HN 0.206 nan 8.290 nan 0.000 0.535 121 K N -0.754 119.619 120.400 -0.045 0.000 3.150 121 K HA -0.156 4.163 4.320 -0.001 0.000 0.267 121 K C 0.380 177.025 176.600 0.074 0.000 1.028 121 K CA 0.091 56.441 56.287 0.104 0.000 0.753 121 K CB -1.823 30.730 32.500 0.088 0.000 1.288 121 K HN 0.519 nan 8.250 nan 0.000 0.473 122 A N -0.027 122.808 122.820 0.025 0.000 2.282 122 A HA 0.728 5.048 4.320 -0.001 0.000 0.319 122 A C 0.603 178.253 177.584 0.110 0.000 1.121 122 A CA -0.232 51.715 52.037 -0.150 0.000 0.836 122 A CB 0.017 18.803 19.000 -0.357 0.000 1.146 122 A HN 0.438 nan 8.150 nan 0.000 0.494 123 F N -0.604 119.383 119.950 0.062 0.000 3.093 123 F HA -0.186 4.341 4.527 -0.001 0.000 0.287 123 F C 0.482 176.394 175.800 0.187 0.000 0.882 123 F CA 0.230 58.303 58.000 0.123 0.000 1.063 123 F CB -2.049 37.101 39.000 0.249 0.000 1.097 123 F HN 0.266 nan 8.300 nan 0.000 0.604 124 V N 1.023 121.051 119.914 0.190 0.000 2.585 124 V HA -0.011 4.108 4.120 -0.001 0.000 0.296 124 V C 1.067 177.190 176.094 0.049 0.000 1.035 124 V CA -0.463 61.877 62.300 0.066 0.000 1.084 124 V CB 1.093 32.906 31.823 -0.017 0.000 0.953 124 V HN 0.136 nan 8.190 nan 0.000 0.483 125 K N 3.234 123.644 120.400 0.017 0.000 2.485 125 K HA 0.247 4.566 4.320 -0.001 0.000 0.277 125 K C 1.238 177.834 176.600 -0.006 0.000 0.990 125 K CA 1.064 57.348 56.287 -0.005 0.000 0.994 125 K CB 0.189 32.669 32.500 -0.032 0.000 0.906 125 K HN 1.140 nan 8.250 nan 0.000 0.488 126 G N 1.926 110.725 108.800 -0.002 0.000 2.179 126 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 126 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 126 G C 0.089 175.005 174.900 0.026 0.000 1.010 126 G CA 0.771 45.875 45.100 0.006 0.000 0.736 126 G HN 0.733 nan 8.290 nan 0.000 0.513 127 T N -4.721 109.855 114.554 0.037 0.000 2.950 127 T HA 0.489 4.838 4.350 -0.001 0.000 0.288 127 T C 0.855 175.621 174.700 0.110 0.000 1.035 127 T CA 0.097 62.244 62.100 0.078 0.000 1.028 127 T CB 1.875 70.788 68.868 0.075 0.000 1.109 127 T HN 0.741 nan 8.240 nan 0.000 0.514 128 W N 2.056 123.339 121.300 -0.027 0.000 2.338 128 W HA 0.024 4.684 4.660 -0.001 0.000 0.304 128 W C 2.155 178.652 176.519 -0.036 0.000 1.212 128 W CA 2.134 59.462 57.345 -0.029 0.000 1.264 128 W CB -0.907 28.532 29.460 -0.035 0.000 1.142 128 W HN 0.924 nan 8.180 nan 0.000 0.512 129 G N 0.260 109.069 108.800 0.015 0.000 2.440 129 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 129 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 129 G C 1.584 176.316 174.900 -0.280 0.000 1.154 129 G CA 1.481 46.421 45.100 -0.268 0.000 0.767 129 G HN 0.505 nan 8.290 nan 0.000 0.552 130 A N 0.307 123.066 122.820 -0.102 0.000 2.119 130 A HA 0.605 4.925 4.320 -0.001 0.000 0.217 130 A C 1.676 179.226 177.584 -0.058 0.000 1.153 130 A CA 1.154 53.195 52.037 0.006 0.000 0.692 130 A CB -0.348 18.677 19.000 0.042 0.000 0.799 130 A HN 0.819 nan 8.150 nan 0.000 0.458 131 A N -0.248 122.471 122.820 -0.169 0.000 2.371 131 A HA 0.539 4.858 4.320 -0.001 0.000 0.257 131 A C 0.110 177.598 177.584 -0.160 0.000 1.089 131 A CA -0.469 51.473 52.037 -0.158 0.000 0.794 131 A CB -0.099 18.802 19.000 -0.166 0.000 1.029 131 A HN 0.358 nan 8.150 nan 0.000 0.488 132 I N 1.825 122.340 120.570 -0.093 0.000 2.618 132 I HA 0.017 4.186 4.170 -0.001 0.000 0.284 132 I C 0.739 176.823 176.117 -0.054 0.000 1.146 132 I CA 0.267 61.540 61.300 -0.045 0.000 1.425 132 I CB 0.900 38.850 38.000 -0.082 0.000 1.383 132 I HN 0.472 nan 8.210 nan 0.000 0.562 133 V N 7.469 127.384 119.914 0.002 0.000 2.788 133 V HA -0.112 4.008 4.120 -0.001 0.000 0.307 133 V C 1.158 177.265 176.094 0.022 0.000 1.069 133 V CA 0.270 62.571 62.300 0.003 0.000 1.173 133 V CB 0.762 32.636 31.823 0.085 0.000 0.925 133 V HN 0.795 nan 8.190 nan 0.000 0.492 134 D N 3.503 123.920 120.400 0.029 0.000 2.133 134 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 134 D C 1.833 178.152 176.300 0.032 0.000 0.997 134 D CA 1.912 55.931 54.000 0.032 0.000 0.840 134 D CB -0.014 40.818 40.800 0.052 0.000 0.947 134 D HN 0.924 nan 8.370 nan 0.000 0.452 135 E N 0.342 120.570 120.200 0.046 0.000 2.478 135 E HA -0.100 4.250 4.350 -0.001 0.000 0.198 135 E C 1.368 177.987 176.600 0.032 0.000 1.046 135 E CA 0.336 56.761 56.400 0.041 0.000 0.870 135 E CB -0.147 29.584 29.700 0.050 0.000 0.818 135 E HN 0.346 nan 8.360 nan 0.000 0.527 136 L N 1.043 122.289 121.223 0.038 0.000 3.289 136 L HA 0.363 4.703 4.340 -0.001 0.000 0.291 136 L C 0.324 177.220 176.870 0.042 0.000 1.279 136 L CA -0.617 54.252 54.840 0.047 0.000 1.025 136 L CB 0.794 42.866 42.059 0.022 0.000 1.413 136 L HN -0.048 nan 8.230 nan 0.000 0.593 137 A N 1.027 123.838 122.820 -0.014 0.000 2.546 137 A HA 0.346 4.666 4.320 -0.001 0.000 0.243 137 A C -2.154 175.356 177.584 -0.122 0.000 1.063 137 A CA -0.690 51.293 52.037 -0.090 0.000 0.757 137 A CB -0.529 18.441 19.000 -0.050 0.000 0.991 137 A HN 0.022 nan 8.150 nan 0.000 0.503 138 P HA 0.240 nan 4.420 nan 0.000 0.264 138 P C -0.201 177.067 177.300 -0.054 0.000 1.193 138 P CA 0.190 63.170 63.100 -0.200 0.000 0.763 138 P CB 0.549 32.072 31.700 -0.295 0.000 0.810 139 V N -1.104 118.817 119.914 0.012 0.000 3.103 139 V HA 0.704 4.823 4.120 -0.001 0.000 0.318 139 V C 0.567 176.670 176.094 0.014 0.000 1.114 139 V CA -0.969 61.335 62.300 0.007 0.000 1.020 139 V CB 0.302 32.133 31.823 0.012 0.000 1.085 139 V HN 0.628 nan 8.190 nan 0.000 0.446 140 N N 0.133 118.837 118.700 0.007 0.000 2.524 140 N HA 0.275 5.014 4.740 -0.001 0.000 0.329 140 N C 1.554 177.072 175.510 0.014 0.000 1.153 140 N CA 1.610 54.665 53.050 0.009 0.000 0.804 140 N CB -1.222 37.269 38.487 0.007 0.000 1.031 140 N HN 2.712 nan 8.380 nan 0.000 0.574 141 G N 0.406 109.215 108.800 0.015 0.000 2.284 141 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.230 141 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.230 141 G C 0.017 174.933 174.900 0.026 0.000 1.021 141 G CA 0.311 45.421 45.100 0.017 0.000 0.619 141 G HN 0.951 nan 8.290 nan 0.000 0.510 142 D N 0.772 121.198 120.400 0.042 0.000 2.423 142 D HA 0.464 5.104 4.640 -0.001 0.000 0.238 142 D C 0.806 177.150 176.300 0.073 0.000 1.142 142 D CA 0.288 54.334 54.000 0.077 0.000 0.884 142 D CB 0.918 41.816 40.800 0.164 0.000 1.199 142 D HN 0.395 nan 8.370 nan 0.000 0.438 143 I N 1.054 121.671 120.570 0.077 0.000 2.392 143 I HA 0.164 4.333 4.170 -0.001 0.000 0.295 143 I C -0.265 175.907 176.117 0.091 0.000 0.985 143 I CA -0.780 60.554 61.300 0.056 0.000 1.221 143 I CB 1.642 39.659 38.000 0.029 0.000 1.366 143 I HN -0.061 nan 8.210 nan 0.000 0.467 144 V N 7.371 127.316 119.914 0.051 0.000 2.284 144 V HA 0.264 4.384 4.120 -0.001 0.000 0.274 144 V C 0.301 176.401 176.094 0.009 0.000 1.023 144 V CA -0.732 61.595 62.300 0.046 0.000 0.808 144 V CB 0.835 32.654 31.823 -0.006 0.000 1.035 144 V HN 0.408 nan 8.190 nan 0.000 0.445 145 I N 4.031 124.602 120.570 0.003 0.000 2.845 145 I HA 0.058 4.227 4.170 -0.001 0.000 0.296 145 I C 0.768 176.855 176.117 -0.051 0.000 1.216 145 I CA 0.635 61.913 61.300 -0.035 0.000 1.438 145 I CB -0.080 37.879 38.000 -0.068 0.000 1.342 145 I HN 0.659 nan 8.210 nan 0.000 0.577 146 E N 2.569 122.732 120.200 -0.061 0.000 2.227 146 E HA 0.616 4.965 4.350 -0.001 0.000 0.268 146 E C 0.628 177.175 176.600 -0.089 0.000 0.907 146 E CA -0.113 56.243 56.400 -0.075 0.000 0.786 146 E CB 1.818 31.477 29.700 -0.067 0.000 1.191 146 E HN 0.782 nan 8.360 nan 0.000 0.411 147 G N 2.165 110.900 108.800 -0.108 0.000 2.253 147 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.209 147 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.209 147 G C 0.219 175.029 174.900 -0.151 0.000 0.997 147 G CA -0.234 44.797 45.100 -0.114 0.000 0.640 147 G HN 0.387 nan 8.290 nan 0.000 0.496 148 K N 1.001 121.297 120.400 -0.173 0.000 2.436 148 K HA 0.347 4.667 4.320 -0.001 0.000 0.282 148 K C 1.190 177.608 176.600 -0.303 0.000 1.044 148 K CA 0.114 56.286 56.287 -0.192 0.000 1.028 148 K CB 0.223 32.615 32.500 -0.180 0.000 0.919 148 K HN 0.177 nan 8.250 nan 0.000 0.474 149 R N 2.301 122.668 120.500 -0.222 0.000 2.513 149 R HA 0.148 4.487 4.340 -0.001 0.000 0.245 149 R C 0.638 176.977 176.300 0.065 0.000 0.908 149 R CA 0.138 56.094 56.100 -0.240 0.000 1.023 149 R CB 1.221 31.459 30.300 -0.103 0.000 1.338 149 R HN 0.742 nan 8.270 nan 0.000 0.575 150 G N -0.010 108.806 108.800 0.026 0.000 2.990 150 G HA2 0.380 4.339 3.960 -0.001 0.000 0.208 150 G HA3 0.380 4.339 3.960 -0.001 0.000 0.208 150 G C 0.429 175.349 174.900 0.034 0.000 1.334 150 G CA -0.458 44.678 45.100 0.061 0.000 1.024 150 G HN -0.116 nan 8.290 nan 0.000 0.574 151 L N -0.315 120.928 121.223 0.033 0.000 2.221 151 L HA 0.211 4.550 4.340 -0.001 0.000 0.202 151 L C 0.796 177.678 176.870 0.019 0.000 1.074 151 L CA 0.613 55.472 54.840 0.032 0.000 0.795 151 L CB -0.964 41.118 42.059 0.038 0.000 0.960 151 L HN 0.361 nan 8.230 nan 0.000 0.458 152 D N 0.454 120.871 120.400 0.027 0.000 2.346 152 D HA 0.010 4.650 4.640 -0.001 0.000 0.260 152 D C 1.119 177.435 176.300 0.026 0.000 1.252 152 D CA 0.270 54.299 54.000 0.048 0.000 0.895 152 D CB 1.298 42.144 40.800 0.077 0.000 1.097 152 D HN 0.059 nan 8.370 nan 0.000 0.489 153 T N 3.428 117.965 114.554 -0.027 0.000 2.759 153 T HA -0.186 4.164 4.350 -0.001 0.000 0.269 153 T C 1.597 176.197 174.700 -0.168 0.000 1.042 153 T CA 1.082 63.093 62.100 -0.149 0.000 1.140 153 T CB -0.267 68.429 68.868 -0.287 0.000 0.864 153 T HN 0.442 nan 8.240 nan 0.000 0.455 154 F N 1.118 121.053 119.950 -0.025 0.000 2.502 154 F HA 0.242 4.768 4.527 -0.001 0.000 0.298 154 F C 2.439 178.243 175.800 0.008 0.000 1.111 154 F CA 0.331 58.329 58.000 -0.004 0.000 1.445 154 F CB -0.351 38.656 39.000 0.013 0.000 1.081 154 F HN 0.133 nan 8.300 nan 0.000 0.558 155 A N -0.730 122.183 122.820 0.155 0.000 2.072 155 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 155 A C 1.660 179.277 177.584 0.055 0.000 1.156 155 A CA 1.286 53.383 52.037 0.099 0.000 0.701 155 A CB -0.529 18.516 19.000 0.075 0.000 0.816 155 A HN 0.257 nan 8.150 nan 0.000 0.458 156 S N -1.257 114.456 115.700 0.022 0.000 3.021 156 S HA 0.345 4.814 4.470 -0.001 0.000 0.252 156 S C 0.158 174.737 174.600 -0.035 0.000 0.996 156 S CA 0.344 58.539 58.200 -0.008 0.000 1.084 156 S CB -0.661 62.524 63.200 -0.025 0.000 1.021 156 S HN 0.746 nan 8.310 nan 0.000 0.566 157 T N -0.472 114.064 114.554 -0.029 0.000 2.804 157 T HA 0.519 4.869 4.350 -0.001 0.000 0.290 157 T C -0.095 174.590 174.700 -0.025 0.000 1.099 157 T CA -0.468 61.599 62.100 -0.056 0.000 1.011 157 T CB 1.125 69.931 68.868 -0.103 0.000 1.291 157 T HN 0.059 nan 8.240 nan 0.000 0.523 158 N N 0.367 119.047 118.700 -0.033 0.000 2.313 158 N HA 0.101 4.840 4.740 -0.001 0.000 0.207 158 N C 1.324 176.868 175.510 0.056 0.000 1.141 158 N CA -0.305 52.755 53.050 0.015 0.000 0.830 158 N CB -0.372 38.097 38.487 -0.029 0.000 1.008 158 N HN 0.451 nan 8.380 nan 0.000 0.481 159 L N 0.975 122.172 121.223 -0.043 0.000 1.970 159 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 159 L C 1.779 178.653 176.870 0.007 0.000 1.071 159 L CA 1.983 56.744 54.840 -0.133 0.000 0.751 159 L CB -1.011 40.774 42.059 -0.457 0.000 0.889 159 L HN 0.177 nan 8.230 nan 0.000 0.432 160 D N -1.539 118.960 120.400 0.164 0.000 2.104 160 D HA -0.300 4.339 4.640 -0.001 0.000 0.194 160 D C 2.101 178.577 176.300 0.292 0.000 0.994 160 D CA 1.552 55.785 54.000 0.389 0.000 0.830 160 D CB -0.325 40.769 40.800 0.490 0.000 0.959 160 D HN 0.387 nan 8.370 nan 0.000 0.452 161 F N 0.595 120.618 119.950 0.122 0.000 2.095 161 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 161 F C 2.042 177.885 175.800 0.071 0.000 1.104 161 F CA 1.481 59.531 58.000 0.084 0.000 1.232 161 F CB -0.175 38.855 39.000 0.050 0.000 0.987 161 F HN 0.022 nan 8.300 nan 0.000 0.475 162 I N -0.357 120.387 120.570 0.289 0.000 2.286 162 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 162 I C 2.307 178.461 176.117 0.062 0.000 1.104 162 I CA 0.947 62.349 61.300 0.169 0.000 1.397 162 I CB -0.465 37.625 38.000 0.149 0.000 1.072 162 I HN 0.178 nan 8.210 nan 0.000 0.417 163 L N 0.135 121.409 121.223 0.084 0.000 2.012 163 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 163 L C 2.821 179.776 176.870 0.141 0.000 1.073 163 L CA 1.283 56.190 54.840 0.113 0.000 0.748 163 L CB -0.557 41.576 42.059 0.122 0.000 0.891 163 L HN 0.198 nan 8.230 nan 0.000 0.431 164 R N -0.769 119.807 120.500 0.126 0.000 2.073 164 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 164 R C 2.489 178.735 176.300 -0.091 0.000 1.120 164 R CA 1.336 57.453 56.100 0.029 0.000 0.967 164 R CB -1.088 29.210 30.300 -0.004 0.000 0.862 164 R HN 0.257 nan 8.270 nan 0.000 0.436 165 S N 1.079 116.649 115.700 -0.216 0.000 2.365 165 S HA -0.133 4.336 4.470 -0.001 0.000 0.225 165 S C 1.621 176.169 174.600 -0.086 0.000 1.039 165 S CA 1.408 59.474 58.200 -0.223 0.000 1.033 165 S CB 0.038 63.052 63.200 -0.310 0.000 0.887 165 S HN 0.278 nan 8.310 nan 0.000 0.447 166 K N -0.095 120.283 120.400 -0.038 0.000 2.486 166 K HA 0.111 4.431 4.320 -0.001 0.000 0.194 166 K C 1.141 177.745 176.600 0.006 0.000 1.033 166 K CA 0.536 56.821 56.287 -0.004 0.000 1.004 166 K CB -0.208 32.301 32.500 0.015 0.000 0.798 166 K HN 0.548 nan 8.250 nan 0.000 0.495 167 G N 1.447 110.252 108.800 0.008 0.000 2.160 167 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 167 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 167 G C -0.023 174.907 174.900 0.049 0.000 1.022 167 G CA -0.132 44.977 45.100 0.015 0.000 0.741 167 G HN 0.115 nan 8.290 nan 0.000 0.508 168 V N 1.216 121.189 119.914 0.097 0.000 2.461 168 V HA 0.440 4.560 4.120 -0.001 0.000 0.275 168 V C 1.059 177.303 176.094 0.250 0.000 1.047 168 V CA 0.637 63.020 62.300 0.138 0.000 0.955 168 V CB 1.575 33.471 31.823 0.123 0.000 0.988 168 V HN 0.547 nan 8.190 nan 0.000 0.471 169 D N 1.522 122.036 120.400 0.190 0.000 2.469 169 D HA 0.071 4.710 4.640 -0.001 0.000 0.213 169 D C 0.388 176.858 176.300 0.283 0.000 1.135 169 D CA 0.010 54.136 54.000 0.210 0.000 0.834 169 D CB 0.495 41.313 40.800 0.031 0.000 1.009 169 D HN 0.452 nan 8.370 nan 0.000 0.507 170 T N 1.775 116.457 114.554 0.213 0.000 2.815 170 T HA 0.522 4.872 4.350 -0.001 0.000 0.289 170 T C -0.017 174.743 174.700 0.100 0.000 1.000 170 T CA -0.784 61.408 62.100 0.153 0.000 0.958 170 T CB 1.333 70.252 68.868 0.086 0.000 0.944 170 T HN 0.205 nan 8.240 nan 0.000 0.442 171 I N 0.407 121.021 120.570 0.074 0.000 2.404 171 I HA 0.821 4.991 4.170 -0.001 0.000 0.293 171 I C -0.881 175.236 176.117 -0.000 0.000 0.992 171 I CA -1.216 60.077 61.300 -0.013 0.000 1.149 171 I CB 1.536 39.474 38.000 -0.104 0.000 1.315 171 I HN 0.188 nan 8.210 nan 0.000 0.446 172 V N 7.127 127.030 119.914 -0.019 0.000 2.357 172 V HA 0.426 4.545 4.120 -0.001 0.000 0.284 172 V C 0.186 176.266 176.094 -0.024 0.000 1.018 172 V CA -0.442 61.851 62.300 -0.012 0.000 0.841 172 V CB 1.303 33.121 31.823 -0.009 0.000 0.991 172 V HN 0.595 nan 8.190 nan 0.000 0.437 173 L N 4.416 125.629 121.223 -0.017 0.000 2.322 173 L HA 0.928 5.267 4.340 -0.001 0.000 0.279 173 L C 0.641 177.526 176.870 0.025 0.000 1.036 173 L CA -0.163 54.667 54.840 -0.016 0.000 0.807 173 L CB 1.791 43.820 42.059 -0.050 0.000 1.226 173 L HN 0.765 nan 8.230 nan 0.000 0.433 174 G N 0.404 109.246 108.800 0.071 0.000 2.690 174 G HA2 0.754 4.713 3.960 -0.001 0.000 0.293 174 G HA3 0.754 4.713 3.960 -0.001 0.000 0.293 174 G C -0.728 174.255 174.900 0.138 0.000 1.399 174 G CA -0.045 45.135 45.100 0.134 0.000 0.890 174 G HN 0.962 nan 8.290 nan 0.000 0.485 175 G N -1.212 107.491 108.800 -0.161 0.000 2.270 175 G HA2 0.401 4.360 3.960 -0.001 0.000 0.268 175 G HA3 0.401 4.360 3.960 -0.001 0.000 0.268 175 G C -1.404 173.087 174.900 -0.682 0.000 1.312 175 G CA -0.802 43.938 45.100 -0.599 0.000 1.050 175 G HN 0.884 nan 8.290 nan 0.000 0.474 176 F N 0.050 119.759 119.950 -0.402 0.000 2.522 176 F HA 0.786 5.313 4.527 -0.002 0.000 0.324 176 F C 0.609 176.248 175.800 -0.268 0.000 1.077 176 F CA -0.875 56.831 58.000 -0.489 0.000 0.944 176 F CB 2.009 40.351 39.000 -1.097 0.000 1.175 176 F HN 0.336 nan 8.300 nan 0.000 0.468 177 L N 1.592 122.805 121.223 -0.017 0.000 2.322 177 L HA 0.364 4.704 4.340 -0.001 0.000 0.279 177 L C 1.104 177.977 176.870 0.005 0.000 1.036 177 L CA -0.494 54.315 54.840 -0.051 0.000 0.807 177 L CB 1.690 43.750 42.059 0.001 0.000 1.226 177 L HN 0.752 nan 8.230 nan 0.000 0.433 178 T N 0.402 114.965 114.554 0.015 0.000 2.592 178 T HA -0.220 4.130 4.350 -0.001 0.000 0.267 178 T C 1.363 176.138 174.700 0.126 0.000 1.060 178 T CA 2.281 64.428 62.100 0.079 0.000 1.167 178 T CB -0.334 68.529 68.868 -0.009 0.000 0.863 178 T HN 0.786 nan 8.240 nan 0.000 0.431 179 N N 0.026 118.764 118.700 0.063 0.000 2.398 179 N HA 0.088 4.828 4.740 -0.001 0.000 0.188 179 N C 1.382 176.935 175.510 0.072 0.000 1.122 179 N CA 0.113 53.206 53.050 0.071 0.000 0.866 179 N CB -0.578 37.929 38.487 0.033 0.000 0.970 179 N HN 0.459 nan 8.380 nan 0.000 0.462 180 C N -0.378 118.963 119.300 0.068 0.000 3.106 180 C HA 0.267 4.727 4.460 -0.001 0.000 0.108 180 C C 2.534 177.554 174.990 0.050 0.000 2.515 180 C CA 0.246 59.301 59.018 0.062 0.000 1.060 180 C CB -0.170 27.618 27.740 0.079 0.000 1.835 180 C HN 0.524 nan 8.230 nan 0.000 0.578 181 C N 1.335 120.669 119.300 0.056 0.000 2.425 181 C HA -0.004 4.456 4.460 -0.001 0.000 0.277 181 C C 2.509 177.509 174.990 0.016 0.000 1.280 181 C CA 1.099 60.141 59.018 0.039 0.000 1.744 181 C CB -1.471 26.302 27.740 0.054 0.000 1.989 181 C HN 0.636 nan 8.230 nan 0.000 0.491 182 V N 0.851 120.778 119.914 0.021 0.000 2.244 182 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 182 V C 2.544 178.602 176.094 -0.059 0.000 1.042 182 V CA 1.916 64.212 62.300 -0.006 0.000 1.006 182 V CB -0.808 31.043 31.823 0.046 0.000 0.641 182 V HN 0.537 nan 8.190 nan 0.000 0.446 183 E N 0.204 120.408 120.200 0.006 0.000 2.086 183 E HA -0.259 4.090 4.350 -0.001 0.000 0.200 183 E C 2.447 178.969 176.600 -0.130 0.000 1.012 183 E CA 1.975 58.339 56.400 -0.060 0.000 0.812 183 E CB -0.230 29.504 29.700 0.056 0.000 0.743 183 E HN 0.528 nan 8.360 nan 0.000 0.453 184 S N -0.170 115.493 115.700 -0.063 0.000 2.368 184 S HA -0.129 4.340 4.470 -0.001 0.000 0.225 184 S C 2.080 176.670 174.600 -0.018 0.000 1.030 184 S CA 1.542 59.710 58.200 -0.055 0.000 0.999 184 S CB -0.261 62.935 63.200 -0.005 0.000 0.844 184 S HN 0.307 nan 8.310 nan 0.000 0.459 185 T N 2.441 117.006 114.554 0.019 0.000 2.821 185 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 185 T C 1.799 176.575 174.700 0.126 0.000 1.046 185 T CA 1.348 63.527 62.100 0.131 0.000 1.139 185 T CB -0.282 68.610 68.868 0.040 0.000 0.871 185 T HN 0.464 nan 8.240 nan 0.000 0.454 186 M N 0.843 120.418 119.600 -0.042 0.000 2.132 186 M HA -0.076 4.403 4.480 -0.001 0.000 0.263 186 M C 2.311 178.566 176.300 -0.075 0.000 1.065 186 M CA 1.594 56.843 55.300 -0.085 0.000 1.122 186 M CB -0.089 32.340 32.600 -0.285 0.000 1.365 186 M HN 0.029 nan 8.290 nan 0.000 0.411 187 R N -0.298 120.048 120.500 -0.257 0.000 2.062 187 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 187 R C 2.130 178.365 176.300 -0.108 0.000 1.136 187 R CA 2.268 58.089 56.100 -0.466 0.000 0.948 187 R CB -0.698 29.181 30.300 -0.703 0.000 0.845 187 R HN 0.446 nan 8.270 nan 0.000 0.430 188 T N -0.288 114.212 114.554 -0.091 0.000 2.777 188 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 188 T C 1.877 176.401 174.700 -0.293 0.000 1.040 188 T CA 1.322 63.345 62.100 -0.129 0.000 1.141 188 T CB -0.547 68.269 68.868 -0.087 0.000 0.868 188 T HN 0.527 nan 8.240 nan 0.000 0.444 189 G N 0.160 108.813 108.800 -0.246 0.000 2.469 189 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 189 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 189 G C 1.357 176.338 174.900 0.136 0.000 1.150 189 G CA 0.985 46.008 45.100 -0.128 0.000 0.763 189 G HN 0.546 nan 8.290 nan 0.000 0.561 190 Y N 1.312 121.638 120.300 0.045 0.000 2.145 190 Y HA -0.070 4.480 4.550 -0.001 0.000 0.286 190 Y C 2.855 178.787 175.900 0.053 0.000 1.145 190 Y CA 1.998 60.161 58.100 0.105 0.000 1.148 190 Y CB 0.064 38.672 38.460 0.248 0.000 0.981 190 Y HN 0.165 nan 8.280 nan 0.000 0.507 191 E N 0.339 120.633 120.200 0.157 0.000 2.204 191 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 191 E C 1.756 178.305 176.600 -0.085 0.000 0.990 191 E CA 1.126 57.552 56.400 0.043 0.000 0.821 191 E CB -0.206 29.527 29.700 0.055 0.000 0.750 191 E HN 0.554 nan 8.360 nan 0.000 0.477 192 R N -0.492 119.938 120.500 -0.116 0.000 2.356 192 R HA 0.131 4.470 4.340 -0.001 0.000 0.234 192 R C 0.984 177.103 176.300 -0.302 0.000 0.929 192 R CA 0.474 56.469 56.100 -0.175 0.000 1.084 192 R CB 0.400 30.608 30.300 -0.153 0.000 1.105 192 R HN 0.169 nan 8.270 nan 0.000 0.515 193 G N 0.859 109.497 108.800 -0.270 0.000 2.148 193 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.254 193 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.254 193 G C 0.061 174.752 174.900 -0.348 0.000 0.981 193 G CA -0.175 44.727 45.100 -0.330 0.000 0.670 193 G HN 0.212 nan 8.290 nan 0.000 0.528 194 F N 0.114 120.006 119.950 -0.097 0.000 2.444 194 F HA 0.484 5.010 4.527 -0.002 0.000 0.331 194 F C 1.309 177.098 175.800 -0.018 0.000 1.167 194 F CA -0.214 57.767 58.000 -0.031 0.000 1.262 194 F CB 0.588 39.603 39.000 0.025 0.000 1.196 194 F HN 0.092 nan 8.300 nan 0.000 0.583 195 R N 1.682 122.305 120.500 0.206 0.000 2.210 195 R HA 0.490 4.829 4.340 -0.001 0.000 0.338 195 R C -1.776 174.625 176.300 0.169 0.000 1.062 195 R CA -0.283 55.902 56.100 0.143 0.000 0.902 195 R CB 0.338 30.693 30.300 0.091 0.000 1.050 195 R HN 0.511 nan 8.270 nan 0.000 0.461 196 V N 7.265 127.279 119.914 0.168 0.000 2.370 196 V HA 0.364 4.483 4.120 -0.001 0.000 0.279 196 V C 0.229 176.370 176.094 0.078 0.000 1.029 196 V CA -0.585 61.791 62.300 0.126 0.000 0.870 196 V CB 1.461 33.367 31.823 0.139 0.000 0.984 196 V HN 0.721 nan 8.190 nan 0.000 0.451 197 I N 4.605 125.203 120.570 0.046 0.000 2.378 197 I HA 0.467 4.636 4.170 -0.001 0.000 0.291 197 I C 0.230 176.352 176.117 0.009 0.000 0.992 197 I CA -0.219 61.102 61.300 0.035 0.000 1.154 197 I CB 2.289 40.311 38.000 0.038 0.000 1.315 197 I HN 0.719 nan 8.210 nan 0.000 0.448 198 T N 4.662 119.222 114.554 0.011 0.000 2.797 198 T HA 0.564 4.913 4.350 -0.001 0.000 0.279 198 T C -0.361 174.398 174.700 0.097 0.000 0.991 198 T CA -0.792 61.315 62.100 0.011 0.000 0.979 198 T CB 1.275 70.085 68.868 -0.096 0.000 0.943 198 T HN 0.313 nan 8.240 nan 0.000 0.444 199 L N 4.409 125.687 121.223 0.093 0.000 2.334 199 L HA 0.222 4.562 4.340 -0.001 0.000 0.286 199 L C 2.055 178.993 176.870 0.114 0.000 1.108 199 L CA -0.629 54.263 54.840 0.087 0.000 0.875 199 L CB 0.285 42.382 42.059 0.065 0.000 1.246 199 L HN 1.046 nan 8.230 nan 0.000 0.439 200 T N -2.619 112.001 114.554 0.109 0.000 2.929 200 T HA -0.150 4.199 4.350 -0.001 0.000 0.271 200 T C 1.004 175.742 174.700 0.063 0.000 1.085 200 T CA 1.138 63.280 62.100 0.070 0.000 1.125 200 T CB -0.183 68.701 68.868 0.026 0.000 0.874 200 T HN 0.650 nan 8.240 nan 0.000 0.494 201 D N -0.713 119.727 120.400 0.067 0.000 2.424 201 D HA 0.143 4.782 4.640 -0.001 0.000 0.220 201 D C 0.520 176.851 176.300 0.052 0.000 1.150 201 D CA -0.680 53.359 54.000 0.065 0.000 0.831 201 D CB -0.959 39.868 40.800 0.045 0.000 0.981 201 D HN 0.460 nan 8.370 nan 0.000 0.500 202 C N 0.930 120.264 119.300 0.055 0.000 2.849 202 C HA 0.455 4.915 4.460 -0.001 0.000 0.271 202 C C 0.270 175.242 174.990 -0.031 0.000 1.519 202 C CA -0.621 58.426 59.018 0.048 0.000 1.783 202 C CB -0.850 26.945 27.740 0.092 0.000 2.869 202 C HN 0.343 nan 8.230 nan 0.000 0.527 203 V N -1.356 118.530 119.914 -0.047 0.000 2.914 203 V HA 1.036 5.155 4.120 -0.001 0.000 0.314 203 V C -0.448 175.550 176.094 -0.159 0.000 1.084 203 V CA -0.596 61.613 62.300 -0.151 0.000 0.963 203 V CB 1.639 33.473 31.823 0.019 0.000 1.025 203 V HN 0.228 nan 8.190 nan 0.000 0.432 204 A N 2.100 124.684 122.820 -0.393 0.000 2.498 204 A HA 1.099 5.419 4.320 -0.001 0.000 0.298 204 A C -0.281 177.230 177.584 -0.121 0.000 1.075 204 A CA -0.221 51.636 52.037 -0.301 0.000 0.714 204 A CB 1.823 20.587 19.000 -0.394 0.000 1.299 204 A HN 2.515 nan 8.150 nan 0.000 0.407 205 A N -0.459 122.334 122.820 -0.046 0.000 2.552 205 A HA 0.757 5.076 4.320 -0.001 0.000 0.288 205 A C 0.768 178.350 177.584 -0.003 0.000 1.193 205 A CA 0.364 52.407 52.037 0.010 0.000 0.713 205 A CB 0.220 19.260 19.000 0.067 0.000 1.305 205 A HN 1.781 nan 8.150 nan 0.000 0.424 206 T N -2.031 112.537 114.554 0.022 0.000 3.148 206 T HA 0.288 4.638 4.350 -0.001 0.000 0.253 206 T C 0.589 175.285 174.700 -0.006 0.000 1.134 206 T CA 0.994 63.106 62.100 0.020 0.000 1.051 206 T CB -0.293 68.604 68.868 0.048 0.000 0.959 206 T HN 1.515 nan 8.240 nan 0.000 0.525 207 S N -0.105 115.587 115.700 -0.014 0.000 2.614 207 S HA 0.372 4.841 4.470 -0.001 0.000 0.275 207 S C 0.348 174.924 174.600 -0.040 0.000 1.161 207 S CA -0.662 57.522 58.200 -0.026 0.000 0.969 207 S CB 2.029 65.224 63.200 -0.008 0.000 1.059 207 S HN 0.095 nan 8.310 nan 0.000 0.482 208 Q N 3.029 122.779 119.800 -0.084 0.000 2.170 208 Q HA -0.057 4.282 4.340 -0.001 0.000 0.203 208 Q C 1.638 177.601 176.000 -0.061 0.000 0.976 208 Q CA 2.472 58.201 55.803 -0.122 0.000 0.858 208 Q CB -0.151 28.464 28.738 -0.205 0.000 0.907 208 Q HN 0.893 nan 8.270 nan 0.000 0.433 209 E N -0.259 119.906 120.200 -0.058 0.000 2.047 209 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 209 E C 1.655 178.219 176.600 -0.060 0.000 0.987 209 E CA 1.286 57.653 56.400 -0.056 0.000 0.799 209 E CB 0.020 29.696 29.700 -0.039 0.000 0.752 209 E HN 0.528 nan 8.360 nan 0.000 0.449 210 E N -0.729 119.452 120.200 -0.032 0.000 2.051 210 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 210 E C 2.026 178.583 176.600 -0.071 0.000 0.991 210 E CA 1.360 57.739 56.400 -0.034 0.000 0.799 210 E CB -0.276 29.424 29.700 -0.000 0.000 0.748 210 E HN 0.400 nan 8.360 nan 0.000 0.449 211 H N 1.313 120.294 119.070 -0.148 0.000 2.267 211 H HA -0.139 4.416 4.556 -0.001 0.000 0.297 211 H C 1.880 177.044 175.328 -0.273 0.000 1.080 211 H CA 2.288 58.218 56.048 -0.197 0.000 1.278 211 H CB -0.001 29.663 29.762 -0.164 0.000 1.365 211 H HN 0.003 nan 8.280 nan 0.000 0.489 212 N N 0.537 119.148 118.700 -0.148 0.000 2.061 212 N HA -0.172 4.567 4.740 -0.001 0.000 0.193 212 N C 1.588 176.840 175.510 -0.430 0.000 1.030 212 N CA 1.465 54.360 53.050 -0.258 0.000 0.856 212 N CB -0.554 37.843 38.487 -0.149 0.000 1.023 212 N HN 0.469 nan 8.380 nan 0.000 0.424 213 N N 0.708 119.150 118.700 -0.430 0.000 2.149 213 N HA -0.084 4.656 4.740 -0.001 0.000 0.188 213 N C 1.544 176.688 175.510 -0.610 0.000 1.019 213 N CA 1.191 53.812 53.050 -0.714 0.000 0.857 213 N CB -0.436 37.812 38.487 -0.399 0.000 0.997 213 N HN 0.301 nan 8.380 nan 0.000 0.426 214 A N 0.983 123.548 122.820 -0.424 0.000 1.873 214 A HA 0.002 4.322 4.320 -0.001 0.000 0.215 214 A C 2.308 179.549 177.584 -0.570 0.000 1.186 214 A CA 0.788 52.616 52.037 -0.349 0.000 0.616 214 A CB -0.586 18.200 19.000 -0.357 0.000 0.823 214 A HN 0.198 nan 8.150 nan 0.000 0.442 215 I N -0.212 119.832 120.570 -0.877 0.000 2.394 215 I HA -0.187 3.982 4.170 -0.001 0.000 0.251 215 I C 2.424 178.322 176.117 -0.364 0.000 1.136 215 I CA 1.375 62.141 61.300 -0.889 0.000 1.425 215 I CB -0.067 37.462 38.000 -0.784 0.000 1.079 215 I HN 0.230 nan 8.210 nan 0.000 0.425 216 S N -0.718 114.772 115.700 -0.349 0.000 2.421 216 S HA -0.007 4.463 4.470 -0.001 0.000 0.224 216 S C 1.661 176.282 174.600 0.035 0.000 1.035 216 S CA 0.702 58.787 58.200 -0.191 0.000 0.953 216 S CB -0.030 62.981 63.200 -0.315 0.000 0.810 216 S HN 0.298 nan 8.310 nan 0.000 0.497 217 Y N 1.468 121.748 120.300 -0.033 0.000 2.353 217 Y HA 0.267 4.817 4.550 0.000 0.000 0.294 217 Y C 2.019 177.952 175.900 0.055 0.000 1.135 217 Y CA -0.299 57.803 58.100 0.004 0.000 1.176 217 Y CB -0.830 37.632 38.460 0.004 0.000 1.124 217 Y HN 0.121 nan 8.280 nan 0.000 0.537 218 D N -0.601 119.970 120.400 0.285 0.000 2.197 218 D HA -0.034 4.606 4.640 -0.001 0.000 0.212 218 D C 2.215 178.772 176.300 0.428 0.000 0.963 218 D CA 0.858 55.065 54.000 0.344 0.000 0.864 218 D CB -0.640 40.364 40.800 0.341 0.000 1.009 218 D HN 0.193 nan 8.370 nan 0.000 0.479 219 F N 0.904 120.903 119.950 0.081 0.000 2.126 219 F HA -0.119 4.406 4.527 -0.002 0.000 0.299 219 F C -0.502 175.329 175.800 0.050 0.000 1.096 219 F CA 0.616 58.654 58.000 0.064 0.000 1.255 219 F CB -1.007 37.992 39.000 -0.001 0.000 0.997 219 F HN 0.075 nan 8.300 nan 0.000 0.479 220 P HA -0.152 nan 4.420 nan 0.000 0.222 220 P C 1.434 178.708 177.300 -0.043 0.000 1.147 220 P CA 1.420 64.566 63.100 0.076 0.000 0.790 220 P CB -0.131 31.606 31.700 0.062 0.000 0.780 221 M N -3.026 116.504 119.600 -0.117 0.000 2.319 221 M HA -0.032 4.448 4.480 -0.001 0.000 0.265 221 M C 0.607 176.376 176.300 -0.885 0.000 1.068 221 M CA 1.653 56.664 55.300 -0.483 0.000 1.118 221 M CB -0.179 32.038 32.600 -0.638 0.000 1.395 221 M HN -0.093 nan 8.290 nan 0.000 0.435 222 F N -1.094 118.637 119.950 -0.365 0.000 2.781 222 F HA 0.232 4.758 4.527 -0.003 0.000 0.322 222 F C 0.667 176.348 175.800 -0.198 0.000 1.108 222 F CA -0.445 57.202 58.000 -0.589 0.000 1.179 222 F CB 0.555 39.328 39.000 -0.378 0.000 1.072 222 F HN -0.031 nan 8.300 nan 0.000 0.545 223 S N -1.380 114.353 115.700 0.056 0.000 2.636 223 S HA 0.605 5.074 4.470 -0.001 0.000 0.266 223 S C -1.437 173.213 174.600 0.083 0.000 1.147 223 S CA -0.845 57.408 58.200 0.089 0.000 0.815 223 S CB 1.556 64.746 63.200 -0.017 0.000 1.119 223 S HN -0.256 nan 8.310 nan 0.000 0.470 224 V N 2.555 122.517 119.914 0.080 0.000 2.259 224 V HA 0.438 4.557 4.120 -0.001 0.000 0.267 224 V C -2.544 173.595 176.094 0.075 0.000 1.051 224 V CA -1.659 60.685 62.300 0.073 0.000 0.830 224 V CB 0.407 32.269 31.823 0.066 0.000 1.080 224 V HN 0.704 nan 8.190 nan 0.000 0.467 225 P HA 0.306 nan 4.420 nan 0.000 0.271 225 P C -0.379 176.969 177.300 0.080 0.000 1.220 225 P CA 0.246 63.418 63.100 0.119 0.000 0.768 225 P CB 0.528 32.321 31.700 0.154 0.000 0.848 226 M N 1.146 120.791 119.600 0.075 0.000 2.658 226 M HA 0.380 4.859 4.480 -0.001 0.000 0.295 226 M C 0.341 176.672 176.300 0.051 0.000 1.248 226 M CA -0.698 54.634 55.300 0.053 0.000 0.843 226 M CB 2.387 35.013 32.600 0.043 0.000 1.749 226 M HN 0.223 nan 8.290 nan 0.000 0.464 227 T N -1.811 112.765 114.554 0.038 0.000 2.874 227 T HA 0.309 4.659 4.350 -0.001 0.000 0.281 227 T C 1.183 175.900 174.700 0.029 0.000 0.994 227 T CA -0.222 61.898 62.100 0.033 0.000 1.015 227 T CB 0.930 69.813 68.868 0.025 0.000 1.028 227 T HN 0.766 nan 8.240 nan 0.000 0.523 228 S N 1.190 116.906 115.700 0.027 0.000 2.370 228 S HA -0.160 4.309 4.470 -0.001 0.000 0.226 228 S C 2.412 177.021 174.600 0.014 0.000 1.033 228 S CA 0.827 59.039 58.200 0.019 0.000 1.011 228 S CB -1.308 61.903 63.200 0.018 0.000 0.852 228 S HN 1.039 nan 8.310 nan 0.000 0.457 229 A N 2.480 125.308 122.820 0.014 0.000 1.940 229 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 229 A C 1.985 179.576 177.584 0.012 0.000 1.176 229 A CA 1.748 53.791 52.037 0.011 0.000 0.631 229 A CB -0.825 18.180 19.000 0.010 0.000 0.814 229 A HN 0.492 nan 8.150 nan 0.000 0.446 230 D N -0.378 120.031 120.400 0.015 0.000 2.117 230 D HA -0.083 4.557 4.640 -0.001 0.000 0.198 230 D C 2.111 178.420 176.300 0.015 0.000 0.982 230 D CA 1.448 55.458 54.000 0.016 0.000 0.828 230 D CB -0.357 40.455 40.800 0.021 0.000 0.967 230 D HN 0.239 nan 8.370 nan 0.000 0.464 231 V N 1.277 121.200 119.914 0.015 0.000 2.323 231 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 231 V C 2.573 178.671 176.094 0.007 0.000 1.041 231 V CA 0.891 63.199 62.300 0.012 0.000 1.025 231 V CB -0.314 31.516 31.823 0.012 0.000 0.656 231 V HN 0.141 nan 8.190 nan 0.000 0.451 232 I N 0.718 121.291 120.570 0.005 0.000 2.151 232 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 232 I C 2.658 178.777 176.117 0.004 0.000 1.080 232 I CA 1.845 63.147 61.300 0.003 0.000 1.339 232 I CB -0.566 37.436 38.000 0.003 0.000 1.039 232 I HN 0.308 nan 8.210 nan 0.000 0.409 233 A N 0.369 123.193 122.820 0.006 0.000 1.972 233 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 233 A C 2.490 180.078 177.584 0.006 0.000 1.169 233 A CA 1.818 53.859 52.037 0.006 0.000 0.635 233 A CB -0.752 18.253 19.000 0.007 0.000 0.810 233 A HN 0.467 nan 8.150 nan 0.000 0.446 234 A N -0.145 122.679 122.820 0.008 0.000 1.897 234 A HA 0.036 4.355 4.320 -0.001 0.000 0.215 234 A C 2.131 179.719 177.584 0.006 0.000 1.181 234 A CA 1.317 53.359 52.037 0.008 0.000 0.620 234 A CB -0.555 18.452 19.000 0.011 0.000 0.821 234 A HN 0.459 nan 8.150 nan 0.000 0.443 235 L N -0.439 120.786 121.223 0.004 0.000 2.046 235 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 235 L C 1.450 178.321 176.870 0.001 0.000 1.077 235 L CA 0.826 55.667 54.840 0.001 0.000 0.747 235 L CB -0.635 41.422 42.059 -0.002 0.000 0.896 235 L HN 0.450 nan 8.230 nan 0.000 0.432 236 E N 0.000 120.201 120.200 0.002 0.000 2.725 236 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 236 E CA 0.000 56.401 56.400 0.002 0.000 0.976 236 E CB 0.000 29.701 29.700 0.002 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440