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 3nzz_1_B DATA FIRST_RESID 47 DATA SEQUENCE SLSQAATKIH QAQQTLQSTP PISEENNDER TLARQQLTSS LNALAKSGVS DATA SEQUENCE LSAEQNENLR SAFSAPTSAL FSXXXXXXXX XXXXXAEIWD MVSQNISAIG DATA SEQUENCE DSYLGVYENV VAVYTDFYQA FSDILSKMGG WLLPGKDGNT VKLDVTSLKN DATA SEQUENCE DLNSLVNKYN QINSNTVLFP AQSGSGVKVA TEAEARQWLS ELNLPNSCLK DATA SEQUENCE SYGSGYVVTV DLTPLQKMVQ DIDGLGAPGK DSKLEMDNAK YQAWQSGFKA DATA SEQUENCE QEENMKTTLQ TLTQKYSNAN SLYDNLVKVL SSTISSSLET 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 47 S HA 0.000 nan 4.470 nan 0.000 0.327 47 S C 0.000 174.542 174.600 -0.097 0.000 1.055 47 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 47 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 48 L N 2.793 123.967 121.223 -0.081 0.000 2.156 48 L HA 0.025 4.361 4.340 -0.006 0.000 0.208 48 L C 2.500 179.339 176.870 -0.053 0.000 1.095 48 L CA 1.769 56.558 54.840 -0.085 0.000 0.770 48 L CB -0.348 41.688 42.059 -0.038 0.000 0.914 48 L HN 0.557 nan 8.230 nan 0.000 0.439 49 S N -1.019 114.662 115.700 -0.032 0.000 2.371 49 S HA -0.199 4.267 4.470 -0.006 0.000 0.224 49 S C 1.867 176.462 174.600 -0.009 0.000 1.029 49 S CA 0.666 58.858 58.200 -0.014 0.000 0.978 49 S CB -0.409 62.785 63.200 -0.009 0.000 0.833 49 S HN 0.435 nan 8.310 nan 0.000 0.466 50 Q N 1.389 121.175 119.800 -0.023 0.000 2.084 50 Q HA -0.037 4.300 4.340 -0.006 0.000 0.202 50 Q C 2.647 178.632 176.000 -0.025 0.000 0.978 50 Q CA 1.446 57.237 55.803 -0.020 0.000 0.844 50 Q CB -0.584 28.135 28.738 -0.032 0.000 0.898 50 Q HN 0.733 nan 8.270 nan 0.000 0.426 51 A N 1.295 124.078 122.820 -0.061 0.000 1.883 51 A HA -0.173 4.144 4.320 -0.006 0.000 0.217 51 A C 2.337 179.909 177.584 -0.020 0.000 1.186 51 A CA 1.783 53.774 52.037 -0.076 0.000 0.624 51 A CB -0.884 18.014 19.000 -0.169 0.000 0.822 51 A HN 0.415 nan 8.150 nan 0.000 0.444 52 A N -1.055 121.764 122.820 -0.001 0.000 1.933 52 A HA -0.084 4.232 4.320 -0.006 0.000 0.218 52 A C 2.286 179.939 177.584 0.115 0.000 1.175 52 A CA 2.351 54.415 52.037 0.045 0.000 0.628 52 A CB -1.149 17.869 19.000 0.031 0.000 0.814 52 A HN 0.477 nan 8.150 nan 0.000 0.444 53 T N -0.153 114.475 114.554 0.123 0.000 2.851 53 T HA -0.057 4.289 4.350 -0.006 0.000 0.262 53 T C 1.903 176.708 174.700 0.174 0.000 1.043 53 T CA 1.286 63.546 62.100 0.267 0.000 1.140 53 T CB -0.101 68.866 68.868 0.165 0.000 0.872 53 T HN 0.295 nan 8.240 nan 0.000 0.446 54 K N 1.216 121.649 120.400 0.055 0.000 2.097 54 K HA 0.152 4.468 4.320 -0.006 0.000 0.205 54 K C 2.177 178.770 176.600 -0.012 0.000 1.050 54 K CA 0.796 57.079 56.287 -0.007 0.000 0.938 54 K CB -0.672 31.824 32.500 -0.007 0.000 0.718 54 K HN 0.397 nan 8.250 nan 0.000 0.442 55 I N 1.195 121.785 120.570 0.034 0.000 2.202 55 I HA -0.288 3.878 4.170 -0.006 0.000 0.242 55 I C 2.739 178.899 176.117 0.071 0.000 1.091 55 I CA 1.397 62.733 61.300 0.061 0.000 1.368 55 I CB -0.506 37.540 38.000 0.077 0.000 1.058 55 I HN 0.324 nan 8.210 nan 0.000 0.410 56 H N 1.470 120.566 119.070 0.044 0.000 2.352 56 H HA -0.205 4.348 4.556 -0.007 0.000 0.299 56 H C 1.940 177.296 175.328 0.047 0.000 1.097 56 H CA 1.720 57.795 56.048 0.045 0.000 1.311 56 H CB -0.267 29.515 29.762 0.033 0.000 1.377 56 H HN 0.439 nan 8.280 nan 0.000 0.504 57 Q N 0.709 120.073 119.800 -0.727 0.000 2.020 57 Q HA -0.065 4.271 4.340 -0.006 0.000 0.202 57 Q C 2.795 178.693 176.000 -0.170 0.000 0.982 57 Q CA 1.580 57.078 55.803 -0.507 0.000 0.838 57 Q CB -0.149 28.369 28.738 -0.367 0.000 0.899 57 Q HN 0.615 nan 8.270 nan 0.000 0.423 58 A N 0.848 123.621 122.820 -0.079 0.000 1.892 58 A HA -0.320 3.996 4.320 -0.006 0.000 0.218 58 A C 1.990 179.602 177.584 0.047 0.000 1.188 58 A CA 1.905 53.948 52.037 0.010 0.000 0.631 58 A CB -0.734 18.303 19.000 0.062 0.000 0.822 58 A HN 0.446 nan 8.150 nan 0.000 0.447 59 Q N -1.360 118.477 119.800 0.063 0.000 2.084 59 Q HA -0.245 4.091 4.340 -0.006 0.000 0.202 59 Q C 2.177 178.223 176.000 0.077 0.000 0.978 59 Q CA 1.617 57.482 55.803 0.104 0.000 0.844 59 Q CB -0.124 28.685 28.738 0.119 0.000 0.898 59 Q HN 0.629 nan 8.270 nan 0.000 0.426 60 Q N -0.353 119.473 119.800 0.042 0.000 2.084 60 Q HA -0.118 4.219 4.340 -0.006 0.000 0.202 60 Q C 2.060 178.082 176.000 0.037 0.000 0.978 60 Q CA 1.885 57.715 55.803 0.045 0.000 0.844 60 Q CB -0.807 27.951 28.738 0.032 0.000 0.898 60 Q HN 0.384 nan 8.270 nan 0.000 0.426 61 T N 1.683 116.249 114.554 0.021 0.000 2.708 61 T HA -0.060 4.286 4.350 -0.006 0.000 0.266 61 T C 1.994 176.718 174.700 0.041 0.000 1.037 61 T CA 0.934 63.048 62.100 0.023 0.000 1.146 61 T CB -0.254 68.620 68.868 0.010 0.000 0.865 61 T HN 0.176 nan 8.240 nan 0.000 0.435 62 L N 0.460 121.716 121.223 0.054 0.000 2.201 62 L HA -0.077 4.259 4.340 -0.006 0.000 0.212 62 L C 2.699 179.622 176.870 0.087 0.000 1.105 62 L CA 1.096 55.977 54.840 0.069 0.000 0.775 62 L CB -0.432 41.672 42.059 0.075 0.000 0.913 62 L HN 0.230 nan 8.230 nan 0.000 0.440 63 Q N -0.678 119.170 119.800 0.079 0.000 2.311 63 Q HA -0.090 4.246 4.340 -0.006 0.000 0.203 63 Q C 2.205 178.247 176.000 0.069 0.000 0.954 63 Q CA 1.430 57.278 55.803 0.075 0.000 0.885 63 Q CB 0.271 29.050 28.738 0.068 0.000 0.963 63 Q HN 0.525 nan 8.270 nan 0.000 0.471 64 S N -2.609 113.128 115.700 0.061 0.000 2.549 64 S HA 0.161 4.627 4.470 -0.006 0.000 0.225 64 S C 0.497 175.125 174.600 0.045 0.000 1.039 64 S CA -0.427 57.804 58.200 0.050 0.000 0.942 64 S CB 0.591 63.815 63.200 0.041 0.000 0.881 64 S HN -0.027 nan 8.310 nan 0.000 0.503 65 T N 5.878 120.460 114.554 0.047 0.000 2.781 65 T HA 0.489 4.835 4.350 -0.006 0.000 0.305 65 T C -2.848 171.870 174.700 0.030 0.000 1.001 65 T CA -1.322 60.797 62.100 0.031 0.000 0.950 65 T CB 1.341 70.222 68.868 0.022 0.000 0.955 65 T HN 0.275 nan 8.240 nan 0.000 0.471 66 P HA 0.258 nan 4.420 nan 0.000 0.275 66 P C -2.603 174.644 177.300 -0.088 0.000 1.227 66 P CA -1.997 61.088 63.100 -0.024 0.000 0.781 66 P CB 0.354 32.045 31.700 -0.014 0.000 0.906 67 P HA 0.146 nan 4.420 nan 0.000 0.220 67 P C 0.324 177.522 177.300 -0.170 0.000 1.778 67 P CA -0.149 62.805 63.100 -0.243 0.000 0.912 67 P CB -0.856 30.531 31.700 -0.521 0.000 1.861 68 I N -2.320 118.195 120.570 -0.092 0.000 4.018 68 I HA 0.278 4.445 4.170 -0.006 0.000 0.337 68 I C 0.367 176.474 176.117 -0.017 0.000 1.327 68 I CA -0.518 60.754 61.300 -0.046 0.000 1.100 68 I CB -0.191 37.794 38.000 -0.026 0.000 1.025 68 I HN -0.039 nan 8.210 nan 0.000 0.396 69 S N -1.166 114.520 115.700 -0.025 0.000 2.596 69 S HA 0.426 4.893 4.470 -0.006 0.000 0.270 69 S C 0.560 175.149 174.600 -0.019 0.000 1.155 69 S CA -0.380 57.813 58.200 -0.011 0.000 0.827 69 S CB 1.638 64.835 63.200 -0.006 0.000 1.130 69 S HN 0.242 nan 8.310 nan 0.000 0.467 70 E N 0.825 121.016 120.200 -0.015 0.000 2.070 70 E HA -0.240 4.107 4.350 -0.006 0.000 0.197 70 E C 1.285 177.874 176.600 -0.019 0.000 1.004 70 E CA 2.105 58.493 56.400 -0.020 0.000 0.805 70 E CB -0.245 29.444 29.700 -0.020 0.000 0.744 70 E HN 0.762 nan 8.360 nan 0.000 0.451 71 E N 0.350 120.542 120.200 -0.014 0.000 2.077 71 E HA -0.171 4.176 4.350 -0.006 0.000 0.193 71 E C 1.898 178.491 176.600 -0.013 0.000 0.989 71 E CA 1.435 57.828 56.400 -0.012 0.000 0.800 71 E CB -0.111 29.584 29.700 -0.008 0.000 0.746 71 E HN 0.255 nan 8.360 nan 0.000 0.452 72 N N 0.460 119.151 118.700 -0.015 0.000 2.142 72 N HA -0.093 4.644 4.740 -0.006 0.000 0.186 72 N C 1.308 176.806 175.510 -0.021 0.000 1.023 72 N CA 0.896 53.936 53.050 -0.017 0.000 0.852 72 N CB -0.251 38.222 38.487 -0.022 0.000 0.998 72 N HN 0.113 nan 8.380 nan 0.000 0.424 73 N N 0.818 119.500 118.700 -0.029 0.000 2.188 73 N HA -0.135 4.601 4.740 -0.006 0.000 0.184 73 N C 1.169 176.666 175.510 -0.022 0.000 1.018 73 N CA 0.783 53.815 53.050 -0.030 0.000 0.858 73 N CB -0.512 37.952 38.487 -0.040 0.000 0.989 73 N HN 0.292 nan 8.380 nan 0.000 0.426 74 D N 0.988 121.376 120.400 -0.019 0.000 2.123 74 D HA -0.175 4.461 4.640 -0.006 0.000 0.196 74 D C 1.795 178.089 176.300 -0.010 0.000 0.992 74 D CA 1.044 55.035 54.000 -0.015 0.000 0.833 74 D CB -0.032 40.760 40.800 -0.014 0.000 0.954 74 D HN 0.395 nan 8.370 nan 0.000 0.455 75 E N -0.362 119.832 120.200 -0.009 0.000 2.077 75 E HA -0.181 4.165 4.350 -0.006 0.000 0.193 75 E C 2.263 178.860 176.600 -0.004 0.000 0.989 75 E CA 0.762 57.158 56.400 -0.005 0.000 0.800 75 E CB 0.089 29.787 29.700 -0.004 0.000 0.746 75 E HN 0.202 nan 8.360 nan 0.000 0.452 76 R N -0.326 120.170 120.500 -0.007 0.000 2.073 76 R HA -0.087 4.250 4.340 -0.006 0.000 0.234 76 R C 2.505 178.793 176.300 -0.020 0.000 1.134 76 R CA 1.843 57.937 56.100 -0.010 0.000 0.952 76 R CB -0.489 29.807 30.300 -0.007 0.000 0.850 76 R HN 0.177 nan 8.270 nan 0.000 0.433 77 T N 1.698 116.243 114.554 -0.015 0.000 2.746 77 T HA -0.079 4.268 4.350 -0.006 0.000 0.267 77 T C 1.863 176.564 174.700 0.003 0.000 1.039 77 T CA 1.081 63.175 62.100 -0.009 0.000 1.142 77 T CB -0.124 68.740 68.868 -0.006 0.000 0.866 77 T HN 0.132 nan 8.240 nan 0.000 0.444 78 L N 0.694 121.919 121.223 0.002 0.000 2.141 78 L HA -0.032 4.304 4.340 -0.006 0.000 0.209 78 L C 3.058 179.935 176.870 0.013 0.000 1.094 78 L CA 0.966 55.810 54.840 0.008 0.000 0.763 78 L CB -0.741 41.319 42.059 0.003 0.000 0.908 78 L HN 0.233 nan 8.230 nan 0.000 0.437 79 A N 0.465 123.291 122.820 0.010 0.000 1.883 79 A HA -0.224 4.092 4.320 -0.006 0.000 0.217 79 A C 2.416 180.027 177.584 0.045 0.000 1.186 79 A CA 1.616 53.664 52.037 0.019 0.000 0.624 79 A CB -0.476 18.532 19.000 0.015 0.000 0.822 79 A HN 0.334 nan 8.150 nan 0.000 0.444 80 R N -0.878 119.646 120.500 0.040 0.000 2.115 80 R HA -0.111 4.225 4.340 -0.006 0.000 0.230 80 R C 2.419 178.779 176.300 0.100 0.000 1.111 80 R CA 1.447 57.602 56.100 0.092 0.000 0.976 80 R CB -0.285 30.035 30.300 0.035 0.000 0.870 80 R HN 0.690 nan 8.270 nan 0.000 0.445 81 Q N 0.158 119.995 119.800 0.061 0.000 2.119 81 Q HA -0.216 4.120 4.340 -0.006 0.000 0.201 81 Q C 2.067 178.094 176.000 0.045 0.000 0.972 81 Q CA 1.324 57.158 55.803 0.053 0.000 0.847 81 Q CB 0.034 28.793 28.738 0.035 0.000 0.903 81 Q HN 0.152 nan 8.270 nan 0.000 0.433 82 Q N 0.739 120.562 119.800 0.037 0.000 2.119 82 Q HA -0.122 4.215 4.340 -0.006 0.000 0.201 82 Q C 1.785 177.806 176.000 0.035 0.000 0.972 82 Q CA 1.043 56.861 55.803 0.025 0.000 0.847 82 Q CB -0.161 28.584 28.738 0.012 0.000 0.903 82 Q HN 0.414 nan 8.270 nan 0.000 0.433 83 L N -0.262 121.001 121.223 0.066 0.000 2.017 83 L HA -0.181 4.155 4.340 -0.006 0.000 0.208 83 L C 2.199 179.111 176.870 0.070 0.000 1.073 83 L CA 2.041 56.932 54.840 0.085 0.000 0.745 83 L CB -0.652 41.503 42.059 0.161 0.000 0.894 83 L HN 0.487 nan 8.230 nan 0.000 0.432 84 T N -4.277 110.329 114.554 0.085 0.000 2.867 84 T HA -0.115 4.231 4.350 -0.006 0.000 0.268 84 T C 1.899 176.620 174.700 0.034 0.000 1.057 84 T CA 1.359 63.501 62.100 0.070 0.000 1.136 84 T CB -0.481 68.440 68.868 0.089 0.000 0.874 84 T HN 0.325 nan 8.240 nan 0.000 0.466 85 S N 1.598 117.313 115.700 0.025 0.000 2.368 85 S HA -0.054 4.412 4.470 -0.006 0.000 0.224 85 S C 2.492 177.080 174.600 -0.021 0.000 1.029 85 S CA 1.156 59.359 58.200 0.005 0.000 0.988 85 S CB -0.540 62.663 63.200 0.005 0.000 0.838 85 S HN 0.604 nan 8.310 nan 0.000 0.462 86 S N 1.869 117.552 115.700 -0.028 0.000 2.356 86 S HA -0.000 4.466 4.470 -0.006 0.000 0.223 86 S C 1.825 176.354 174.600 -0.119 0.000 1.032 86 S CA 1.007 59.166 58.200 -0.068 0.000 1.005 86 S CB -0.483 62.684 63.200 -0.055 0.000 0.867 86 S HN 0.361 nan 8.310 nan 0.000 0.449 87 L N 1.731 122.906 121.223 -0.080 0.000 2.046 87 L HA -0.153 4.183 4.340 -0.006 0.000 0.208 87 L C 2.097 178.928 176.870 -0.065 0.000 1.077 87 L CA 0.975 55.764 54.840 -0.084 0.000 0.747 87 L CB -0.740 41.329 42.059 0.017 0.000 0.896 87 L HN 0.267 nan 8.230 nan 0.000 0.432 88 N N 0.252 118.937 118.700 -0.025 0.000 2.289 88 N HA -0.141 4.595 4.740 -0.006 0.000 0.184 88 N C 1.789 177.271 175.510 -0.047 0.000 1.016 88 N CA 1.415 54.458 53.050 -0.011 0.000 0.872 88 N CB -0.238 38.252 38.487 0.005 0.000 0.973 88 N HN 0.345 nan 8.380 nan 0.000 0.433 89 A N 0.891 123.660 122.820 -0.085 0.000 1.898 89 A HA 0.056 4.372 4.320 -0.006 0.000 0.214 89 A C 2.307 179.792 177.584 -0.164 0.000 1.183 89 A CA 0.550 52.526 52.037 -0.101 0.000 0.622 89 A CB -0.580 18.363 19.000 -0.094 0.000 0.824 89 A HN 0.176 nan 8.150 nan 0.000 0.444 90 L N -0.652 120.392 121.223 -0.299 0.000 2.131 90 L HA -0.195 4.141 4.340 -0.006 0.000 0.210 90 L C 2.993 179.646 176.870 -0.362 0.000 1.092 90 L CA 0.962 55.490 54.840 -0.519 0.000 0.759 90 L CB -0.418 40.951 42.059 -1.149 0.000 0.903 90 L HN 0.455 nan 8.230 nan 0.000 0.435 91 A N 0.798 123.527 122.820 -0.153 0.000 1.897 91 A HA -0.184 4.132 4.320 -0.006 0.000 0.215 91 A C 2.380 179.988 177.584 0.041 0.000 1.181 91 A CA 1.559 53.638 52.037 0.070 0.000 0.620 91 A CB -0.339 18.735 19.000 0.123 0.000 0.821 91 A HN 0.467 nan 8.150 nan 0.000 0.443 92 K N -0.369 120.028 120.400 -0.005 0.000 2.057 92 K HA -0.023 4.294 4.320 -0.006 0.000 0.206 92 K C 1.228 177.825 176.600 -0.005 0.000 1.050 92 K CA 1.328 57.614 56.287 -0.001 0.000 0.935 92 K CB -0.477 32.015 32.500 -0.013 0.000 0.715 92 K HN 0.253 nan 8.250 nan 0.000 0.439 93 S N -0.346 115.333 115.700 -0.034 0.000 2.589 93 S HA 0.216 4.682 4.470 -0.006 0.000 0.265 93 S C 1.086 175.690 174.600 0.006 0.000 1.342 93 S CA -0.083 58.098 58.200 -0.032 0.000 1.005 93 S CB 1.077 64.231 63.200 -0.077 0.000 0.909 93 S HN 0.471 nan 8.310 nan 0.000 0.555 94 G N 0.897 109.709 108.800 0.020 0.000 2.813 94 G HA2 0.075 4.031 3.960 -0.006 0.000 0.209 94 G HA3 0.075 4.031 3.960 -0.006 0.000 0.209 94 G C 0.189 175.147 174.900 0.095 0.000 1.150 94 G CA -0.102 45.030 45.100 0.054 0.000 0.785 94 G HN 0.632 nan 8.290 nan 0.000 0.535 95 V N 2.364 122.332 119.914 0.090 0.000 2.546 95 V HA 0.030 4.146 4.120 -0.006 0.000 0.279 95 V C 0.563 176.860 176.094 0.338 0.000 0.968 95 V CA 0.309 62.705 62.300 0.159 0.000 1.157 95 V CB -0.490 31.378 31.823 0.076 0.000 0.938 95 V HN 0.185 nan 8.190 nan 0.000 0.464 96 S N 5.635 121.458 115.700 0.205 0.000 2.687 96 S HA 0.812 5.278 4.470 -0.006 0.000 0.283 96 S C -0.179 174.494 174.600 0.121 0.000 1.170 96 S CA -0.615 57.675 58.200 0.150 0.000 1.008 96 S CB 1.487 64.730 63.200 0.073 0.000 1.026 96 S HN 0.500 nan 8.310 nan 0.000 0.541 97 L N 0.978 122.217 121.223 0.028 0.000 2.279 97 L HA 0.568 4.905 4.340 -0.006 0.000 0.262 97 L C 0.460 177.318 176.870 -0.021 0.000 1.019 97 L CA -0.940 53.900 54.840 0.001 0.000 0.823 97 L CB 1.623 43.627 42.059 -0.093 0.000 1.358 97 L HN 0.733 nan 8.230 nan 0.000 0.432 98 S N 0.108 115.800 115.700 -0.014 0.000 2.584 98 S HA 0.233 4.699 4.470 -0.006 0.000 0.270 98 S C 1.078 175.654 174.600 -0.039 0.000 1.346 98 S CA 0.002 58.191 58.200 -0.019 0.000 1.018 98 S CB 1.288 64.482 63.200 -0.009 0.000 0.899 98 S HN 0.734 nan 8.310 nan 0.000 0.542 99 A N 0.894 123.694 122.820 -0.034 0.000 1.972 99 A HA -0.101 4.215 4.320 -0.006 0.000 0.219 99 A C 2.160 179.718 177.584 -0.043 0.000 1.169 99 A CA 1.572 53.584 52.037 -0.041 0.000 0.635 99 A CB -1.005 17.977 19.000 -0.030 0.000 0.810 99 A HN 1.019 nan 8.150 nan 0.000 0.446 100 E N -0.179 120.002 120.200 -0.033 0.000 2.072 100 E HA -0.245 4.101 4.350 -0.006 0.000 0.191 100 E C 2.048 178.627 176.600 -0.035 0.000 0.985 100 E CA 1.321 57.703 56.400 -0.029 0.000 0.801 100 E CB -0.199 29.489 29.700 -0.019 0.000 0.750 100 E HN 0.777 nan 8.360 nan 0.000 0.452 101 Q N 0.084 119.860 119.800 -0.041 0.000 2.046 101 Q HA -0.133 4.203 4.340 -0.006 0.000 0.200 101 Q C 2.119 178.059 176.000 -0.100 0.000 0.975 101 Q CA 1.373 57.144 55.803 -0.055 0.000 0.836 101 Q CB -0.091 28.617 28.738 -0.050 0.000 0.896 101 Q HN 0.240 nan 8.270 nan 0.000 0.428 102 N N 0.948 119.573 118.700 -0.125 0.000 2.061 102 N HA -0.233 4.503 4.740 -0.006 0.000 0.193 102 N C 1.576 177.025 175.510 -0.102 0.000 1.030 102 N CA 1.525 54.481 53.050 -0.156 0.000 0.856 102 N CB -0.309 38.097 38.487 -0.136 0.000 1.023 102 N HN 0.399 nan 8.380 nan 0.000 0.424 103 E N 0.545 120.704 120.200 -0.068 0.000 2.051 103 E HA -0.227 4.119 4.350 -0.006 0.000 0.192 103 E C 1.672 178.253 176.600 -0.032 0.000 0.991 103 E CA 1.220 57.593 56.400 -0.046 0.000 0.799 103 E CB -0.237 29.441 29.700 -0.037 0.000 0.748 103 E HN 0.238 nan 8.360 nan 0.000 0.449 104 N N 0.486 119.168 118.700 -0.029 0.000 2.104 104 N HA -0.169 4.568 4.740 -0.006 0.000 0.190 104 N C 2.025 177.548 175.510 0.022 0.000 1.024 104 N CA 1.599 54.643 53.050 -0.010 0.000 0.853 104 N CB -0.236 38.247 38.487 -0.006 0.000 1.008 104 N HN 0.246 nan 8.380 nan 0.000 0.424 105 L N -0.302 120.931 121.223 0.018 0.000 2.109 105 L HA -0.009 4.327 4.340 -0.006 0.000 0.207 105 L C 2.532 179.483 176.870 0.135 0.000 1.086 105 L CA 0.780 55.686 54.840 0.110 0.000 0.760 105 L CB -0.320 41.694 42.059 -0.075 0.000 0.910 105 L HN 0.168 nan 8.230 nan 0.000 0.437 106 R N -0.648 119.864 120.500 0.020 0.000 2.105 106 R HA -0.166 4.170 4.340 -0.006 0.000 0.239 106 R C 2.639 178.957 176.300 0.031 0.000 1.135 106 R CA 1.615 57.726 56.100 0.019 0.000 0.967 106 R CB -0.393 29.893 30.300 -0.023 0.000 0.861 106 R HN 0.238 nan 8.270 nan 0.000 0.442 107 S N 0.229 115.934 115.700 0.009 0.000 2.345 107 S HA -0.107 4.360 4.470 -0.006 0.000 0.220 107 S C 2.064 176.638 174.600 -0.044 0.000 1.031 107 S CA 1.182 59.370 58.200 -0.021 0.000 0.996 107 S CB -0.143 63.038 63.200 -0.032 0.000 0.882 107 S HN 0.431 nan 8.310 nan 0.000 0.445 108 A N 0.127 122.923 122.820 -0.039 0.000 1.902 108 A HA 0.069 4.386 4.320 -0.006 0.000 0.217 108 A C 1.664 179.032 177.584 -0.360 0.000 1.181 108 A CA 1.315 53.238 52.037 -0.190 0.000 0.623 108 A CB -0.848 18.040 19.000 -0.187 0.000 0.818 108 A HN 0.624 nan 8.150 nan 0.000 0.443 109 F N 1.233 121.143 119.950 -0.067 0.000 2.732 109 F HA 0.104 4.627 4.527 -0.006 0.000 0.303 109 F C 1.401 177.164 175.800 -0.061 0.000 1.110 109 F CA 0.308 58.272 58.000 -0.060 0.000 1.355 109 F CB -0.045 38.928 39.000 -0.045 0.000 1.081 109 F HN 0.131 nan 8.300 nan 0.000 0.565 110 S N 0.818 116.520 115.700 0.004 0.000 2.572 110 S HA 0.664 5.130 4.470 -0.006 0.000 0.279 110 S C -0.050 174.491 174.600 -0.099 0.000 1.341 110 S CA -0.394 57.787 58.200 -0.032 0.000 1.043 110 S CB 1.517 64.686 63.200 -0.052 0.000 0.887 110 S HN 0.227 nan 8.310 nan 0.000 0.516 111 A N 2.135 124.897 122.820 -0.097 0.000 2.572 111 A HA 0.814 5.130 4.320 -0.006 0.000 0.295 111 A C -2.914 174.577 177.584 -0.155 0.000 1.072 111 A CA -1.579 50.341 52.037 -0.195 0.000 0.691 111 A CB 0.018 18.928 19.000 -0.150 0.000 1.291 111 A HN 0.701 nan 8.150 nan 0.000 0.404 112 P HA 0.456 nan 4.420 nan 0.000 0.274 112 P C -0.491 176.830 177.300 0.035 0.000 1.246 112 P CA -0.072 62.971 63.100 -0.096 0.000 0.795 112 P CB 0.405 32.035 31.700 -0.116 0.000 1.006 113 T N 1.045 115.626 114.554 0.045 0.000 2.794 113 T HA 0.498 4.844 4.350 -0.006 0.000 0.304 113 T C -0.037 174.712 174.700 0.082 0.000 0.973 113 T CA -0.274 61.869 62.100 0.072 0.000 0.972 113 T CB -0.479 68.415 68.868 0.043 0.000 0.952 113 T HN 0.596 nan 8.240 nan 0.000 0.509 114 S N 1.503 117.272 115.700 0.116 0.000 2.615 114 S HA 0.688 5.155 4.470 -0.006 0.000 0.269 114 S C 1.225 175.844 174.600 0.032 0.000 1.161 114 S CA -0.405 57.828 58.200 0.055 0.000 0.817 114 S CB 0.887 64.108 63.200 0.035 0.000 1.131 114 S HN 0.450 nan 8.310 nan 0.000 0.467 115 A N 0.573 123.381 122.820 -0.019 0.000 1.978 115 A HA 0.062 4.378 4.320 -0.006 0.000 0.220 115 A C 1.916 179.504 177.584 0.007 0.000 1.170 115 A CA 1.672 53.730 52.037 0.034 0.000 0.636 115 A CB -1.205 17.815 19.000 0.033 0.000 0.810 115 A HN 0.814 nan 8.150 nan 0.000 0.448 116 L N -2.895 118.133 121.223 -0.324 0.000 2.156 116 L HA -0.043 4.294 4.340 -0.006 0.000 0.208 116 L C 1.952 178.537 176.870 -0.475 0.000 1.095 116 L CA 1.078 55.556 54.840 -0.603 0.000 0.770 116 L CB -0.359 40.858 42.059 -1.402 0.000 0.914 116 L HN 0.414 nan 8.230 nan 0.000 0.439 117 F N -1.629 118.365 119.950 0.073 0.000 2.711 117 F HA 0.209 4.732 4.527 -0.005 0.000 0.296 117 F C 1.625 177.492 175.800 0.111 0.000 1.096 117 F CA -0.365 57.678 58.000 0.072 0.000 1.280 117 F CB -0.270 38.698 39.000 -0.054 0.000 1.060 117 F HN -0.218 nan 8.300 nan 0.000 0.608 133 E N -0.371 119.857 120.200 0.047 0.000 5.080 133 E HA -0.330 4.016 4.350 -0.006 0.000 0.168 133 E C 0.885 177.460 176.600 -0.042 0.000 1.286 133 E CA 2.177 58.579 56.400 0.003 0.000 2.223 133 E CB -1.880 27.810 29.700 -0.017 0.000 1.857 133 E HN 0.771 nan 8.360 nan 0.000 0.388 134 I N -0.060 120.422 120.570 -0.148 0.000 2.546 134 I HA -0.082 4.084 4.170 -0.006 0.000 0.255 134 I C 2.067 177.999 176.117 -0.308 0.000 1.163 134 I CA 1.434 62.563 61.300 -0.286 0.000 1.457 134 I CB -0.688 37.045 38.000 -0.444 0.000 1.092 134 I HN 0.343 nan 8.210 nan 0.000 0.434 135 W N 0.822 122.080 121.300 -0.071 0.000 2.476 135 W HA -0.138 4.519 4.660 -0.005 0.000 0.281 135 W C 2.115 178.582 176.519 -0.087 0.000 1.230 135 W CA 0.151 57.441 57.345 -0.092 0.000 1.287 135 W CB -0.343 29.079 29.460 -0.064 0.000 1.108 135 W HN 0.081 nan 8.180 nan 0.000 0.567 136 D N -0.011 120.479 120.400 0.150 0.000 2.117 136 D HA -0.221 4.415 4.640 -0.006 0.000 0.197 136 D C 2.173 178.490 176.300 0.029 0.000 0.987 136 D CA 1.332 55.379 54.000 0.077 0.000 0.829 136 D CB -0.471 40.365 40.800 0.059 0.000 0.961 136 D HN -0.096 nan 8.370 nan 0.000 0.460 137 M N 0.448 120.041 119.600 -0.012 0.000 2.067 137 M HA -0.149 4.327 4.480 -0.006 0.000 0.260 137 M C 1.979 178.239 176.300 -0.067 0.000 1.069 137 M CA 1.279 56.559 55.300 -0.033 0.000 1.117 137 M CB -0.539 32.025 32.600 -0.060 0.000 1.334 137 M HN -0.073 nan 8.290 nan 0.000 0.407 138 V N -0.079 119.728 119.914 -0.178 0.000 2.287 138 V HA -0.262 3.855 4.120 -0.006 0.000 0.248 138 V C 2.658 178.622 176.094 -0.217 0.000 1.053 138 V CA 2.128 64.170 62.300 -0.429 0.000 1.027 138 V CB -1.225 30.227 31.823 -0.619 0.000 0.646 138 V HN 0.620 nan 8.190 nan 0.000 0.447 139 S N -0.921 114.744 115.700 -0.059 0.000 2.359 139 S HA -0.340 4.126 4.470 -0.006 0.000 0.224 139 S C 2.141 176.774 174.600 0.055 0.000 1.035 139 S CA 2.362 60.574 58.200 0.019 0.000 1.018 139 S CB -0.304 62.926 63.200 0.051 0.000 0.876 139 S HN 0.706 nan 8.310 nan 0.000 0.448 140 Q N 0.187 120.018 119.800 0.053 0.000 2.084 140 Q HA -0.148 4.188 4.340 -0.006 0.000 0.202 140 Q C 1.701 177.768 176.000 0.113 0.000 0.978 140 Q CA 1.844 57.694 55.803 0.079 0.000 0.844 140 Q CB -0.171 28.606 28.738 0.065 0.000 0.898 140 Q HN 0.511 nan 8.270 nan 0.000 0.426 141 N N 0.459 119.228 118.700 0.115 0.000 2.171 141 N HA -0.084 4.652 4.740 -0.006 0.000 0.184 141 N C 1.638 177.300 175.510 0.253 0.000 1.021 141 N CA 1.001 54.160 53.050 0.181 0.000 0.854 141 N CB -0.196 38.416 38.487 0.209 0.000 0.994 141 N HN 0.289 nan 8.380 nan 0.000 0.426 142 I N 0.356 121.083 120.570 0.261 0.000 2.394 142 I HA -0.183 3.983 4.170 -0.006 0.000 0.251 142 I C 1.373 177.690 176.117 0.333 0.000 1.136 142 I CA 0.804 62.288 61.300 0.307 0.000 1.425 142 I CB 0.072 38.223 38.000 0.251 0.000 1.079 142 I HN 0.025 nan 8.210 nan 0.000 0.425 143 S N 0.889 116.738 115.700 0.247 0.000 2.383 143 S HA -0.117 4.349 4.470 -0.006 0.000 0.227 143 S C 2.124 176.870 174.600 0.243 0.000 1.026 143 S CA 1.173 59.513 58.200 0.233 0.000 0.981 143 S CB -0.290 63.006 63.200 0.160 0.000 0.818 143 S HN 0.626 nan 8.310 nan 0.000 0.472 144 A N 1.503 124.465 122.820 0.237 0.000 1.898 144 A HA 0.020 4.336 4.320 -0.006 0.000 0.216 144 A C 2.059 179.838 177.584 0.324 0.000 1.181 144 A CA 1.028 53.213 52.037 0.247 0.000 0.620 144 A CB -0.627 18.505 19.000 0.220 0.000 0.819 144 A HN 0.473 nan 8.150 nan 0.000 0.442 145 I N -0.364 120.430 120.570 0.374 0.000 2.252 145 I HA -0.169 3.997 4.170 -0.006 0.000 0.245 145 I C 2.727 179.145 176.117 0.501 0.000 1.102 145 I CA 1.057 62.646 61.300 0.480 0.000 1.385 145 I CB -0.713 37.548 38.000 0.435 0.000 1.064 145 I HN 0.394 nan 8.210 nan 0.000 0.414 146 G N 0.682 109.770 108.800 0.481 0.000 2.446 146 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.217 146 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.217 146 G C 1.259 176.267 174.900 0.180 0.000 1.168 146 G CA 1.139 46.404 45.100 0.275 0.000 0.771 146 G HN 0.286 nan 8.290 nan 0.000 0.551 147 D N 0.254 120.776 120.400 0.204 0.000 2.106 147 D HA 0.016 4.652 4.640 -0.006 0.000 0.203 147 D C 2.888 179.298 176.300 0.183 0.000 0.977 147 D CA 1.140 55.231 54.000 0.152 0.000 0.844 147 D CB -0.375 40.510 40.800 0.141 0.000 1.002 147 D HN 0.234 nan 8.370 nan 0.000 0.461 148 S N -0.702 115.151 115.700 0.256 0.000 2.436 148 S HA -0.060 4.407 4.470 -0.006 0.000 0.228 148 S C 1.415 176.277 174.600 0.437 0.000 1.014 148 S CA 0.431 58.815 58.200 0.307 0.000 0.950 148 S CB 0.303 63.685 63.200 0.303 0.000 0.784 148 S HN 0.267 nan 8.310 nan 0.000 0.504 149 Y N 0.675 121.152 120.300 0.296 0.000 2.624 149 Y HA 0.338 4.884 4.550 -0.006 0.000 0.260 149 Y C 1.781 177.930 175.900 0.415 0.000 1.090 149 Y CA 0.020 58.351 58.100 0.386 0.000 1.347 149 Y CB -0.870 37.792 38.460 0.337 0.000 1.349 149 Y HN 0.096 nan 8.280 nan 0.000 0.502 150 L N 0.812 122.228 121.223 0.323 0.000 2.012 150 L HA 0.001 4.337 4.340 -0.006 0.000 0.210 150 L C 2.293 179.249 176.870 0.142 0.000 1.073 150 L CA 2.537 57.486 54.840 0.182 0.000 0.748 150 L CB -1.385 40.743 42.059 0.115 0.000 0.891 150 L HN 0.413 nan 8.230 nan 0.000 0.431 151 G N -1.132 107.728 108.800 0.101 0.000 2.469 151 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.220 151 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.220 151 G C 1.543 176.429 174.900 -0.023 0.000 1.136 151 G CA 1.221 46.345 45.100 0.039 0.000 0.759 151 G HN 0.367 nan 8.290 nan 0.000 0.562 152 V N -0.514 119.345 119.914 -0.092 0.000 2.307 152 V HA -0.138 3.978 4.120 -0.006 0.000 0.245 152 V C 2.356 178.266 176.094 -0.308 0.000 1.045 152 V CA 1.386 63.480 62.300 -0.344 0.000 1.024 152 V CB -0.672 30.646 31.823 -0.842 0.000 0.651 152 V HN 0.385 nan 8.190 nan 0.000 0.449 153 Y N 1.031 121.251 120.300 -0.133 0.000 2.207 153 Y HA -0.216 4.330 4.550 -0.006 0.000 0.287 153 Y C 2.536 178.451 175.900 0.025 0.000 1.156 153 Y CA 1.728 59.823 58.100 -0.009 0.000 1.182 153 Y CB -0.354 38.132 38.460 0.044 0.000 0.979 153 Y HN 0.386 nan 8.280 nan 0.000 0.521 154 E N -0.528 119.770 120.200 0.163 0.000 2.077 154 E HA -0.259 4.087 4.350 -0.006 0.000 0.193 154 E C 1.946 178.512 176.600 -0.056 0.000 0.989 154 E CA 1.346 57.735 56.400 -0.018 0.000 0.800 154 E CB -0.302 29.398 29.700 -0.001 0.000 0.746 154 E HN 0.407 nan 8.360 nan 0.000 0.452 155 N N 0.341 119.009 118.700 -0.052 0.000 2.120 155 N HA -0.151 4.586 4.740 -0.006 0.000 0.188 155 N C 1.683 177.173 175.510 -0.034 0.000 1.024 155 N CA 0.993 54.004 53.050 -0.064 0.000 0.852 155 N CB 0.002 38.427 38.487 -0.102 0.000 1.003 155 N HN -0.061 nan 8.380 nan 0.000 0.424 156 V N -0.222 119.672 119.914 -0.034 0.000 2.287 156 V HA -0.221 3.895 4.120 -0.006 0.000 0.248 156 V C 2.270 178.438 176.094 0.124 0.000 1.053 156 V CA 1.576 63.904 62.300 0.048 0.000 1.027 156 V CB -0.569 31.270 31.823 0.027 0.000 0.646 156 V HN 0.211 nan 8.190 nan 0.000 0.447 157 V N 0.150 120.105 119.914 0.069 0.000 2.343 157 V HA -0.241 3.875 4.120 -0.006 0.000 0.247 157 V C 2.695 178.817 176.094 0.047 0.000 1.051 157 V CA 1.947 64.269 62.300 0.037 0.000 1.036 157 V CB -1.179 30.564 31.823 -0.133 0.000 0.654 157 V HN 0.560 nan 8.190 nan 0.000 0.451 158 A N -0.107 122.713 122.820 0.001 0.000 1.883 158 A HA -0.180 4.137 4.320 -0.006 0.000 0.217 158 A C 2.404 180.032 177.584 0.073 0.000 1.186 158 A CA 2.284 54.332 52.037 0.017 0.000 0.624 158 A CB -0.766 18.226 19.000 -0.014 0.000 0.822 158 A HN 0.332 nan 8.150 nan 0.000 0.444 159 V N -1.927 118.034 119.914 0.079 0.000 2.295 159 V HA -0.257 3.860 4.120 -0.006 0.000 0.246 159 V C 2.358 178.529 176.094 0.128 0.000 1.049 159 V CA 2.014 64.373 62.300 0.098 0.000 1.024 159 V CB -0.960 30.893 31.823 0.050 0.000 0.648 159 V HN 0.642 nan 8.190 nan 0.000 0.447 160 Y N 0.987 121.345 120.300 0.098 0.000 2.293 160 Y HA -0.202 4.344 4.550 -0.006 0.000 0.291 160 Y C 2.738 178.757 175.900 0.199 0.000 1.137 160 Y CA 1.950 60.141 58.100 0.152 0.000 1.202 160 Y CB -0.519 38.002 38.460 0.101 0.000 0.990 160 Y HN 0.223 nan 8.280 nan 0.000 0.537 161 T N -0.306 114.416 114.554 0.281 0.000 2.652 161 T HA -0.189 4.158 4.350 -0.006 0.000 0.267 161 T C 1.327 176.148 174.700 0.201 0.000 1.039 161 T CA 1.778 64.006 62.100 0.213 0.000 1.153 161 T CB -0.328 68.612 68.868 0.121 0.000 0.863 161 T HN 0.290 nan 8.240 nan 0.000 0.428 162 D N 0.348 120.853 120.400 0.175 0.000 2.178 162 D HA -0.013 4.623 4.640 -0.006 0.000 0.202 162 D C 1.680 178.089 176.300 0.181 0.000 0.974 162 D CA 0.477 54.579 54.000 0.170 0.000 0.841 162 D CB -0.419 40.485 40.800 0.174 0.000 0.953 162 D HN 0.327 nan 8.370 nan 0.000 0.478 163 F N 0.606 120.530 119.950 -0.043 0.000 2.075 163 F HA -0.251 4.272 4.527 -0.006 0.000 0.297 163 F C 2.219 177.946 175.800 -0.123 0.000 1.113 163 F CA 1.175 58.939 58.000 -0.393 0.000 1.218 163 F CB -0.690 37.813 39.000 -0.829 0.000 0.984 163 F HN -0.079 nan 8.300 nan 0.000 0.472 164 Y N 0.905 121.102 120.300 -0.171 0.000 2.224 164 Y HA -0.223 4.323 4.550 -0.006 0.000 0.289 164 Y C 2.675 178.545 175.900 -0.050 0.000 1.146 164 Y CA 2.039 60.057 58.100 -0.136 0.000 1.182 164 Y CB -0.723 37.787 38.460 0.083 0.000 0.983 164 Y HN 0.279 nan 8.280 nan 0.000 0.524 165 Q N 0.355 120.173 119.800 0.031 0.000 2.096 165 Q HA -0.172 4.165 4.340 -0.006 0.000 0.204 165 Q C 2.281 178.226 176.000 -0.092 0.000 0.982 165 Q CA 2.059 57.854 55.803 -0.013 0.000 0.850 165 Q CB -0.645 28.121 28.738 0.047 0.000 0.901 165 Q HN 0.474 nan 8.270 nan 0.000 0.422 166 A N -0.499 122.272 122.820 -0.081 0.000 1.933 166 A HA -0.134 4.182 4.320 -0.006 0.000 0.218 166 A C 1.965 179.477 177.584 -0.120 0.000 1.175 166 A CA 1.374 53.381 52.037 -0.050 0.000 0.628 166 A CB -0.938 18.109 19.000 0.077 0.000 0.814 166 A HN 0.575 nan 8.150 nan 0.000 0.444 167 F N 1.245 120.922 119.950 -0.456 0.000 2.146 167 F HA -0.085 4.438 4.527 -0.006 0.000 0.298 167 F C 2.451 178.033 175.800 -0.364 0.000 1.096 167 F CA 1.616 59.331 58.000 -0.475 0.000 1.275 167 F CB -0.526 38.007 39.000 -0.778 0.000 1.008 167 F HN 0.178 nan 8.300 nan 0.000 0.480 168 S N 0.362 115.708 115.700 -0.590 0.000 2.383 168 S HA -0.206 4.260 4.470 -0.006 0.000 0.229 168 S C 1.573 175.971 174.600 -0.338 0.000 1.030 168 S CA 1.483 59.388 58.200 -0.492 0.000 1.002 168 S CB -0.487 62.556 63.200 -0.261 0.000 0.829 168 S HN 0.461 nan 8.310 nan 0.000 0.467 169 D N 1.361 121.619 120.400 -0.236 0.000 2.144 169 D HA -0.023 4.614 4.640 -0.006 0.000 0.199 169 D C 1.803 177.998 176.300 -0.174 0.000 0.984 169 D CA 0.766 54.670 54.000 -0.159 0.000 0.834 169 D CB -0.323 40.425 40.800 -0.086 0.000 0.955 169 D HN 0.387 nan 8.370 nan 0.000 0.465 170 I N 0.618 121.079 120.570 -0.181 0.000 2.179 170 I HA -0.234 3.932 4.170 -0.006 0.000 0.242 170 I C 2.403 178.412 176.117 -0.180 0.000 1.088 170 I CA 0.707 61.950 61.300 -0.096 0.000 1.357 170 I CB -0.246 37.773 38.000 0.033 0.000 1.051 170 I HN -0.030 nan 8.210 nan 0.000 0.409 171 L N 0.662 121.675 121.223 -0.350 0.000 2.127 171 L HA -0.204 4.132 4.340 -0.006 0.000 0.211 171 L C 2.753 179.495 176.870 -0.214 0.000 1.089 171 L CA 1.656 56.334 54.840 -0.269 0.000 0.757 171 L CB -0.770 41.071 42.059 -0.363 0.000 0.899 171 L HN 0.398 nan 8.230 nan 0.000 0.434 172 S N -0.474 115.087 115.700 -0.232 0.000 2.469 172 S HA -0.160 4.306 4.470 -0.006 0.000 0.238 172 S C 1.684 176.111 174.600 -0.288 0.000 0.998 172 S CA 0.813 58.888 58.200 -0.209 0.000 0.957 172 S CB -0.226 62.870 63.200 -0.174 0.000 0.764 172 S HN 0.457 nan 8.310 nan 0.000 0.514 173 K N 0.039 120.183 120.400 -0.427 0.000 2.367 173 K HA 0.349 4.665 4.320 -0.006 0.000 0.194 173 K C 1.700 177.779 176.600 -0.867 0.000 1.027 173 K CA 0.109 55.930 56.287 -0.777 0.000 1.075 173 K CB -0.086 31.676 32.500 -1.230 0.000 0.845 173 K HN 0.399 nan 8.250 nan 0.000 0.529 174 M N 0.058 119.419 119.600 -0.398 0.000 2.254 174 M HA -0.049 4.427 4.480 -0.006 0.000 0.265 174 M C 2.199 178.469 176.300 -0.050 0.000 1.066 174 M CA 1.438 56.686 55.300 -0.087 0.000 1.123 174 M CB -0.343 32.275 32.600 0.031 0.000 1.388 174 M HN 0.323 nan 8.290 nan 0.000 0.425 175 G N 0.248 108.979 108.800 -0.114 0.000 2.469 175 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.219 175 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.219 175 G C 1.490 176.339 174.900 -0.084 0.000 1.150 175 G CA 1.082 46.139 45.100 -0.072 0.000 0.763 175 G HN 0.567 nan 8.290 nan 0.000 0.561 176 G N -0.911 107.774 108.800 -0.193 0.000 2.484 176 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.218 176 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.218 176 G C 1.243 176.122 174.900 -0.034 0.000 1.130 176 G CA 0.359 45.352 45.100 -0.178 0.000 0.784 176 G HN 0.406 nan 8.290 nan 0.000 0.543 177 W N -0.379 120.899 121.300 -0.035 0.000 3.290 177 W HA 0.516 5.172 4.660 -0.007 0.000 0.287 177 W C -0.113 176.371 176.519 -0.059 0.000 1.288 177 W CA -0.967 56.352 57.345 -0.043 0.000 1.725 177 W CB -0.213 29.224 29.460 -0.037 0.000 1.103 177 W HN -0.010 nan 8.180 nan 0.000 0.670 178 L N 1.249 122.549 121.223 0.129 0.000 2.298 178 L HA 0.521 4.858 4.340 -0.006 0.000 0.284 178 L C -0.652 176.200 176.870 -0.029 0.000 1.013 178 L CA -0.506 54.341 54.840 0.012 0.000 0.824 178 L CB 0.592 42.638 42.059 -0.023 0.000 1.221 178 L HN -0.268 nan 8.230 nan 0.000 0.418 179 L N 5.834 127.026 121.223 -0.052 0.000 2.333 179 L HA 0.662 4.998 4.340 -0.006 0.000 0.269 179 L C -2.098 174.729 176.870 -0.072 0.000 1.010 179 L CA -2.104 52.708 54.840 -0.046 0.000 0.818 179 L CB 1.700 43.743 42.059 -0.026 0.000 1.306 179 L HN 0.448 nan 8.230 nan 0.000 0.430 180 P HA 0.078 nan 4.420 nan 0.000 0.268 180 P C -0.122 177.146 177.300 -0.053 0.000 1.205 180 P CA -0.047 63.020 63.100 -0.056 0.000 0.771 180 P CB 0.647 32.324 31.700 -0.038 0.000 0.858 181 G N 1.946 110.713 108.800 -0.055 0.000 2.543 181 G HA2 0.182 4.139 3.960 -0.006 0.000 0.267 181 G HA3 0.182 4.139 3.960 -0.006 0.000 0.267 181 G C 0.763 175.646 174.900 -0.030 0.000 1.406 181 G CA -0.535 44.539 45.100 -0.044 0.000 1.048 181 G HN 0.531 nan 8.290 nan 0.000 0.548 182 K N -0.959 119.427 120.400 -0.024 0.000 2.211 182 K HA 0.014 4.331 4.320 -0.006 0.000 0.203 182 K C 0.032 176.624 176.600 -0.014 0.000 1.050 182 K CA 1.579 57.856 56.287 -0.017 0.000 0.945 182 K CB -0.182 32.310 32.500 -0.014 0.000 0.732 182 K HN 0.538 nan 8.250 nan 0.000 0.451 183 D N -2.329 118.063 120.400 -0.014 0.000 2.752 183 D HA 0.165 4.801 4.640 -0.006 0.000 0.313 183 D C 0.721 177.014 176.300 -0.012 0.000 1.225 183 D CA -0.403 53.590 54.000 -0.010 0.000 0.976 183 D CB 0.205 41.001 40.800 -0.005 0.000 1.443 183 D HN -0.109 nan 8.370 nan 0.000 0.515 184 G N -1.043 107.753 108.800 -0.007 0.000 2.586 184 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.215 184 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.215 184 G C 0.955 175.854 174.900 -0.001 0.000 1.128 184 G CA 0.798 45.895 45.100 -0.006 0.000 0.774 184 G HN 0.548 nan 8.290 nan 0.000 0.543 185 N N -0.604 118.097 118.700 0.001 0.000 2.205 185 N HA 0.101 4.837 4.740 -0.006 0.000 0.201 185 N C -0.215 175.300 175.510 0.008 0.000 1.128 185 N CA 0.088 53.145 53.050 0.011 0.000 0.867 185 N CB 0.637 39.133 38.487 0.014 0.000 0.996 185 N HN 0.010 nan 8.380 nan 0.000 0.503 186 T N -0.048 114.500 114.554 -0.009 0.000 2.893 186 T HA 0.558 4.904 4.350 -0.006 0.000 0.293 186 T C -0.769 173.899 174.700 -0.053 0.000 1.027 186 T CA -0.686 61.403 62.100 -0.019 0.000 0.988 186 T CB 1.975 70.833 68.868 -0.017 0.000 1.043 186 T HN 0.006 nan 8.240 nan 0.000 0.461 187 V N -0.192 119.676 119.914 -0.077 0.000 3.102 187 V HA 0.863 4.979 4.120 -0.006 0.000 0.312 187 V C -1.071 174.957 176.094 -0.110 0.000 1.135 187 V CA -1.257 60.960 62.300 -0.139 0.000 1.022 187 V CB 2.165 33.807 31.823 -0.301 0.000 1.056 187 V HN 0.866 nan 8.190 nan 0.000 0.436 188 K N 2.015 122.347 120.400 -0.113 0.000 2.413 188 K HA 0.709 5.025 4.320 -0.006 0.000 0.257 188 K C -1.749 174.792 176.600 -0.099 0.000 0.946 188 K CA -0.740 55.493 56.287 -0.090 0.000 0.823 188 K CB 1.825 34.288 32.500 -0.062 0.000 1.109 188 K HN 0.832 nan 8.250 nan 0.000 0.427 189 L N 3.752 124.908 121.223 -0.112 0.000 2.307 189 L HA 0.339 4.675 4.340 -0.006 0.000 0.284 189 L C -0.609 176.179 176.870 -0.138 0.000 1.023 189 L CA -0.150 54.618 54.840 -0.120 0.000 0.810 189 L CB 1.497 43.441 42.059 -0.191 0.000 1.231 189 L HN 0.662 nan 8.230 nan 0.000 0.423 190 D N 3.662 123.996 120.400 -0.110 0.000 2.545 190 D HA 0.025 4.661 4.640 -0.006 0.000 0.227 190 D C 1.314 177.405 176.300 -0.348 0.000 1.150 190 D CA 0.176 54.048 54.000 -0.212 0.000 1.046 190 D CB 0.463 41.120 40.800 -0.238 0.000 1.098 190 D HN 0.469 nan 8.370 nan 0.000 0.502 191 V N 1.250 120.997 119.914 -0.279 0.000 2.490 191 V HA -0.178 3.938 4.120 -0.006 0.000 0.250 191 V C 1.984 177.913 176.094 -0.275 0.000 1.061 191 V CA 1.603 63.732 62.300 -0.284 0.000 1.064 191 V CB -1.082 30.596 31.823 -0.241 0.000 0.670 191 V HN 0.295 nan 8.190 nan 0.000 0.461 192 T N 0.724 115.123 114.554 -0.258 0.000 2.737 192 T HA -0.125 4.221 4.350 -0.006 0.000 0.265 192 T C 2.171 176.683 174.700 -0.314 0.000 1.038 192 T CA 2.006 63.974 62.100 -0.220 0.000 1.144 192 T CB -0.415 68.360 68.868 -0.154 0.000 0.866 192 T HN 0.597 nan 8.240 nan 0.000 0.434 193 S N 1.392 116.796 115.700 -0.493 0.000 2.368 193 S HA -0.048 4.419 4.470 -0.006 0.000 0.225 193 S C 1.963 175.993 174.600 -0.950 0.000 1.030 193 S CA 0.789 58.574 58.200 -0.691 0.000 0.999 193 S CB -0.508 62.108 63.200 -0.974 0.000 0.844 193 S HN 0.283 nan 8.310 nan 0.000 0.459 194 L N 2.257 122.792 121.223 -1.147 0.000 1.994 194 L HA -0.041 4.295 4.340 -0.006 0.000 0.208 194 L C 2.182 178.917 176.870 -0.224 0.000 1.071 194 L CA 1.970 56.367 54.840 -0.739 0.000 0.745 194 L CB -0.649 41.184 42.059 -0.376 0.000 0.892 194 L HN 0.163 nan 8.230 nan 0.000 0.431 195 K N -0.782 119.516 120.400 -0.171 0.000 2.063 195 K HA -0.213 4.103 4.320 -0.006 0.000 0.208 195 K C 1.896 178.480 176.600 -0.026 0.000 1.048 195 K CA 1.720 57.983 56.287 -0.039 0.000 0.928 195 K CB -0.146 32.326 32.500 -0.047 0.000 0.713 195 K HN 0.407 nan 8.250 nan 0.000 0.442 196 N N 1.359 120.009 118.700 -0.084 0.000 2.166 196 N HA -0.152 4.584 4.740 -0.006 0.000 0.186 196 N C 1.372 176.894 175.510 0.020 0.000 1.019 196 N CA 1.342 54.373 53.050 -0.033 0.000 0.856 196 N CB -0.474 37.980 38.487 -0.055 0.000 0.993 196 N HN 0.282 nan 8.380 nan 0.000 0.426 197 D N 0.561 120.975 120.400 0.024 0.000 2.117 197 D HA -0.000 4.636 4.640 -0.006 0.000 0.198 197 D C 2.126 178.520 176.300 0.156 0.000 0.982 197 D CA 0.460 54.538 54.000 0.130 0.000 0.828 197 D CB -0.087 40.868 40.800 0.258 0.000 0.967 197 D HN 0.152 nan 8.370 nan 0.000 0.464 198 L N 0.364 121.685 121.223 0.163 0.000 2.017 198 L HA -0.169 4.168 4.340 -0.006 0.000 0.208 198 L C 2.172 179.134 176.870 0.152 0.000 1.073 198 L CA 0.922 55.880 54.840 0.197 0.000 0.745 198 L CB -0.501 41.695 42.059 0.229 0.000 0.894 198 L HN 0.027 nan 8.230 nan 0.000 0.432 199 N N -0.397 118.370 118.700 0.111 0.000 2.223 199 N HA -0.134 4.602 4.740 -0.006 0.000 0.185 199 N C 2.038 177.607 175.510 0.099 0.000 1.016 199 N CA 1.355 54.461 53.050 0.093 0.000 0.863 199 N CB -0.154 38.370 38.487 0.062 0.000 0.983 199 N HN 0.177 nan 8.380 nan 0.000 0.429 200 S N 0.837 116.597 115.700 0.099 0.000 2.382 200 S HA -0.077 4.390 4.470 -0.006 0.000 0.228 200 S C 1.848 176.532 174.600 0.139 0.000 1.027 200 S CA 0.460 58.721 58.200 0.101 0.000 0.991 200 S CB -0.186 63.069 63.200 0.092 0.000 0.823 200 S HN 0.219 nan 8.310 nan 0.000 0.469 201 L N 1.840 123.170 121.223 0.178 0.000 2.056 201 L HA 0.018 4.354 4.340 -0.006 0.000 0.207 201 L C 2.158 179.214 176.870 0.310 0.000 1.078 201 L CA 1.424 56.419 54.840 0.258 0.000 0.749 201 L CB -0.759 41.443 42.059 0.237 0.000 0.901 201 L HN 0.103 nan 8.230 nan 0.000 0.433 202 V N 0.483 120.532 119.914 0.225 0.000 2.255 202 V HA -0.367 3.749 4.120 -0.006 0.000 0.247 202 V C 2.448 178.636 176.094 0.156 0.000 1.051 202 V CA 2.108 64.522 62.300 0.190 0.000 1.018 202 V CB -1.097 30.804 31.823 0.130 0.000 0.641 202 V HN 0.689 nan 8.190 nan 0.000 0.445 203 N N 0.485 119.257 118.700 0.119 0.000 2.061 203 N HA -0.276 4.460 4.740 -0.006 0.000 0.193 203 N C 1.853 177.399 175.510 0.060 0.000 1.030 203 N CA 2.281 55.377 53.050 0.076 0.000 0.856 203 N CB -0.316 38.208 38.487 0.062 0.000 1.023 203 N HN 0.500 nan 8.380 nan 0.000 0.424 204 K N -1.169 119.282 120.400 0.086 0.000 2.026 204 K HA -0.168 4.148 4.320 -0.006 0.000 0.208 204 K C 1.186 177.699 176.600 -0.145 0.000 1.048 204 K CA 1.411 57.688 56.287 -0.016 0.000 0.929 204 K CB -0.271 32.254 32.500 0.040 0.000 0.713 204 K HN 0.344 nan 8.250 nan 0.000 0.439 205 Y N 0.195 120.519 120.300 0.041 0.000 2.529 205 Y HA 0.044 4.590 4.550 -0.006 0.000 0.290 205 Y C 1.386 177.252 175.900 -0.058 0.000 1.177 205 Y CA 0.189 58.273 58.100 -0.027 0.000 1.305 205 Y CB 0.158 38.579 38.460 -0.065 0.000 1.047 205 Y HN 0.196 nan 8.280 nan 0.000 0.522 206 N N -0.479 118.252 118.700 0.052 0.000 2.412 206 N HA -0.032 4.704 4.740 -0.006 0.000 0.184 206 N C 0.155 175.661 175.510 -0.008 0.000 1.101 206 N CA 0.224 53.288 53.050 0.024 0.000 0.881 206 N CB 0.159 38.669 38.487 0.037 0.000 0.969 206 N HN 0.087 nan 8.380 nan 0.000 0.459 207 Q N 0.129 119.899 119.800 -0.050 0.000 2.368 207 Q HA 0.226 4.562 4.340 -0.006 0.000 0.237 207 Q C -0.155 175.793 176.000 -0.086 0.000 0.987 207 Q CA 0.130 55.894 55.803 -0.065 0.000 0.896 207 Q CB 1.218 29.898 28.738 -0.096 0.000 1.241 207 Q HN 0.221 nan 8.270 nan 0.000 0.485 208 I N 2.676 123.201 120.570 -0.076 0.000 2.359 208 I HA 0.266 4.433 4.170 -0.006 0.000 0.284 208 I C -0.320 175.674 176.117 -0.206 0.000 1.018 208 I CA -0.460 60.753 61.300 -0.146 0.000 1.173 208 I CB 0.700 38.615 38.000 -0.140 0.000 1.326 208 I HN 0.682 nan 8.210 nan 0.000 0.462 209 N N 1.998 120.572 118.700 -0.210 0.000 3.308 209 N HA 0.144 4.880 4.740 -0.006 0.000 0.276 209 N C 0.318 175.723 175.510 -0.175 0.000 1.533 209 N CA -0.475 52.458 53.050 -0.194 0.000 0.878 209 N CB 0.560 38.959 38.487 -0.147 0.000 1.566 209 N HN 0.196 nan 8.380 nan 0.000 0.546 210 S N -1.296 114.317 115.700 -0.145 0.000 2.474 210 S HA -0.065 4.401 4.470 -0.006 0.000 0.235 210 S C 0.573 175.117 174.600 -0.094 0.000 0.997 210 S CA 0.659 58.786 58.200 -0.121 0.000 0.949 210 S CB -0.655 62.486 63.200 -0.099 0.000 0.766 210 S HN 0.563 nan 8.310 nan 0.000 0.517 211 N N 1.374 120.014 118.700 -0.101 0.000 2.373 211 N HA 0.047 4.783 4.740 -0.006 0.000 0.181 211 N C 1.408 176.879 175.510 -0.065 0.000 1.082 211 N CA 1.408 54.414 53.050 -0.074 0.000 0.885 211 N CB 0.280 38.708 38.487 -0.100 0.000 0.977 211 N HN 0.832 nan 8.380 nan 0.000 0.462 212 T N -3.602 110.883 114.554 -0.114 0.000 2.958 212 T HA 0.227 4.573 4.350 -0.006 0.000 0.256 212 T C 0.540 175.205 174.700 -0.059 0.000 0.983 212 T CA -0.130 61.921 62.100 -0.083 0.000 0.924 212 T CB 0.105 68.857 68.868 -0.193 0.000 1.136 212 T HN -0.265 nan 8.240 nan 0.000 0.506 213 V N 3.135 122.992 119.914 -0.095 0.000 2.432 213 V HA 0.392 4.508 4.120 -0.006 0.000 0.275 213 V C 1.237 177.279 176.094 -0.086 0.000 1.043 213 V CA -0.479 61.760 62.300 -0.103 0.000 0.925 213 V CB 1.235 32.961 31.823 -0.162 0.000 0.985 213 V HN 0.393 nan 8.190 nan 0.000 0.466 214 L N 4.321 125.513 121.223 -0.053 0.000 2.127 214 L HA 0.241 4.577 4.340 -0.006 0.000 0.203 214 L C 0.431 177.250 176.870 -0.085 0.000 1.080 214 L CA 1.258 56.072 54.840 -0.043 0.000 0.768 214 L CB 0.031 42.101 42.059 0.018 0.000 0.924 214 L HN 0.567 nan 8.230 nan 0.000 0.444 215 F N 0.348 120.152 119.950 -0.243 0.000 2.581 215 F HA 0.548 5.071 4.527 -0.006 0.000 0.311 215 F C -2.772 172.908 175.800 -0.201 0.000 1.113 215 F CA -2.852 54.939 58.000 -0.349 0.000 0.935 215 F CB 1.579 40.279 39.000 -0.500 0.000 1.232 215 F HN -0.318 nan 8.300 nan 0.000 0.445 216 P HA 0.269 nan 4.420 nan 0.000 0.272 216 P C -1.057 175.958 177.300 -0.476 0.000 1.240 216 P CA -0.253 62.169 63.100 -1.129 0.000 0.791 216 P CB 0.506 31.675 31.700 -0.886 0.000 0.978 217 A N 1.794 124.420 122.820 -0.324 0.000 2.531 217 A HA 0.106 4.422 4.320 -0.006 0.000 0.236 217 A C 0.083 177.552 177.584 -0.191 0.000 1.062 217 A CA 0.240 52.154 52.037 -0.205 0.000 0.760 217 A CB -0.437 18.479 19.000 -0.141 0.000 0.995 217 A HN 0.414 nan 8.150 nan 0.000 0.501 218 Q N 1.275 120.984 119.800 -0.152 0.000 2.325 218 Q HA 0.396 4.732 4.340 -0.006 0.000 0.262 218 Q C 0.483 176.422 176.000 -0.101 0.000 0.968 218 Q CA -0.008 55.710 55.803 -0.141 0.000 0.877 218 Q CB 1.694 30.344 28.738 -0.146 0.000 1.253 218 Q HN 0.949 nan 8.270 nan 0.000 0.448 219 S N 1.076 116.722 115.700 -0.091 0.000 3.997 219 S HA 0.447 4.913 4.470 -0.006 0.000 0.204 219 S C 1.220 175.787 174.600 -0.055 0.000 1.001 219 S CA 0.210 58.371 58.200 -0.065 0.000 1.662 219 S CB -0.412 62.755 63.200 -0.056 0.000 0.765 219 S HN 0.572 nan 8.310 nan 0.000 0.681 220 G N 0.134 108.908 108.800 -0.044 0.000 2.439 220 G HA2 0.306 4.262 3.960 -0.006 0.000 0.212 220 G HA3 0.306 4.262 3.960 -0.006 0.000 0.212 220 G C 0.373 175.250 174.900 -0.037 0.000 1.199 220 G CA 0.603 45.681 45.100 -0.036 0.000 0.807 220 G HN 0.694 nan 8.290 nan 0.000 0.537 221 S N -0.768 114.910 115.700 -0.037 0.000 2.614 221 S HA 0.584 5.051 4.470 -0.006 0.000 0.288 221 S C -0.038 174.542 174.600 -0.034 0.000 1.137 221 S CA 0.482 58.663 58.200 -0.032 0.000 0.992 221 S CB 0.815 64.002 63.200 -0.022 0.000 1.026 221 S HN 1.634 nan 8.310 nan 0.000 0.486 222 G N 1.868 110.648 108.800 -0.034 0.000 2.758 222 G HA2 -0.129 3.827 3.960 -0.006 0.000 0.686 222 G HA3 -0.129 3.827 3.960 -0.006 0.000 0.686 222 G C -1.001 173.857 174.900 -0.071 0.000 1.389 222 G CA -0.515 44.568 45.100 -0.028 0.000 0.845 222 G HN 1.075 nan 8.290 nan 0.000 0.572 223 V N 2.098 121.958 119.914 -0.090 0.000 2.432 223 V HA 0.341 4.457 4.120 -0.006 0.000 0.271 223 V C 0.936 176.935 176.094 -0.159 0.000 1.046 223 V CA -0.116 62.050 62.300 -0.224 0.000 0.945 223 V CB 1.354 32.832 31.823 -0.575 0.000 0.992 223 V HN 0.631 nan 8.190 nan 0.000 0.471 224 K N 4.104 124.397 120.400 -0.178 0.000 2.258 224 K HA 0.522 4.838 4.320 -0.006 0.000 0.284 224 K C -0.292 176.191 176.600 -0.195 0.000 1.051 224 K CA -0.245 55.949 56.287 -0.156 0.000 0.923 224 K CB 1.600 34.001 32.500 -0.166 0.000 1.046 224 K HN 0.634 nan 8.250 nan 0.000 0.474 225 V N -0.778 119.062 119.914 -0.124 0.000 3.103 225 V HA 0.919 5.035 4.120 -0.006 0.000 0.318 225 V C -0.497 175.540 176.094 -0.096 0.000 1.114 225 V CA -0.920 61.321 62.300 -0.098 0.000 1.020 225 V CB 1.687 33.521 31.823 0.018 0.000 1.085 225 V HN 0.799 nan 8.190 nan 0.000 0.446 226 A N 0.831 123.640 122.820 -0.019 0.000 2.435 226 A HA 0.890 5.207 4.320 -0.006 0.000 0.296 226 A C 0.204 177.918 177.584 0.217 0.000 1.147 226 A CA -0.123 51.963 52.037 0.082 0.000 0.775 226 A CB 1.337 20.425 19.000 0.146 0.000 1.340 226 A HN 1.805 nan 8.150 nan 0.000 0.427 227 T N -1.684 112.999 114.554 0.216 0.000 2.856 227 T HA 0.158 4.504 4.350 -0.006 0.000 0.306 227 T C 0.883 175.711 174.700 0.213 0.000 1.062 227 T CA 0.737 62.969 62.100 0.219 0.000 1.083 227 T CB 0.648 69.605 68.868 0.147 0.000 0.984 227 T HN 0.729 nan 8.240 nan 0.000 0.542 228 E N 1.066 121.319 120.200 0.087 0.000 2.058 228 E HA -0.192 4.154 4.350 -0.006 0.000 0.194 228 E C 2.414 178.950 176.600 -0.106 0.000 0.997 228 E CA 1.300 57.538 56.400 -0.271 0.000 0.801 228 E CB -0.575 28.850 29.700 -0.459 0.000 0.746 228 E HN 0.851 nan 8.360 nan 0.000 0.450 229 A N 0.981 123.785 122.820 -0.026 0.000 1.908 229 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 229 A C 1.911 179.516 177.584 0.035 0.000 1.181 229 A CA 1.888 53.923 52.037 -0.004 0.000 0.627 229 A CB -0.548 18.459 19.000 0.011 0.000 0.818 229 A HN 0.315 nan 8.150 nan 0.000 0.445 230 E N -0.369 119.902 120.200 0.118 0.000 2.047 230 E HA -0.075 4.271 4.350 -0.006 0.000 0.191 230 E C 2.374 179.108 176.600 0.223 0.000 0.987 230 E CA 0.964 57.484 56.400 0.200 0.000 0.799 230 E CB -0.321 29.601 29.700 0.370 0.000 0.752 230 E HN 0.608 nan 8.360 nan 0.000 0.449 231 A N 1.541 124.565 122.820 0.340 0.000 1.908 231 A HA -0.216 4.100 4.320 -0.006 0.000 0.218 231 A C 2.064 179.720 177.584 0.121 0.000 1.181 231 A CA 1.386 53.630 52.037 0.345 0.000 0.627 231 A CB -0.446 18.767 19.000 0.356 0.000 0.818 231 A HN 0.078 nan 8.150 nan 0.000 0.445 232 R N -0.719 119.799 120.500 0.030 0.000 2.096 232 R HA -0.167 4.169 4.340 -0.006 0.000 0.235 232 R C 2.436 178.699 176.300 -0.061 0.000 1.127 232 R CA 1.644 57.731 56.100 -0.022 0.000 0.968 232 R CB -0.340 29.929 30.300 -0.051 0.000 0.861 232 R HN 0.706 nan 8.270 nan 0.000 0.440 233 Q N -0.877 118.861 119.800 -0.104 0.000 2.084 233 Q HA -0.197 4.140 4.340 -0.006 0.000 0.202 233 Q C 1.710 177.487 176.000 -0.372 0.000 0.978 233 Q CA 1.577 57.240 55.803 -0.235 0.000 0.844 233 Q CB -0.101 28.466 28.738 -0.285 0.000 0.898 233 Q HN 0.442 nan 8.270 nan 0.000 0.426 234 W N -0.029 121.063 121.300 -0.347 0.000 2.436 234 W HA -0.092 4.565 4.660 -0.005 0.000 0.284 234 W C 1.833 178.228 176.519 -0.205 0.000 1.225 234 W CA -0.006 57.100 57.345 -0.400 0.000 1.271 234 W CB -0.125 28.861 29.460 -0.790 0.000 1.114 234 W HN 0.154 nan 8.180 nan 0.000 0.559 235 L N -0.005 121.253 121.223 0.059 0.000 2.042 235 L HA -0.231 4.105 4.340 -0.006 0.000 0.210 235 L C 2.659 179.534 176.870 0.008 0.000 1.076 235 L CA 2.255 57.125 54.840 0.050 0.000 0.749 235 L CB -1.386 40.694 42.059 0.036 0.000 0.893 235 L HN -0.047 nan 8.230 nan 0.000 0.432 236 S N -1.184 114.490 115.700 -0.044 0.000 2.368 236 S HA -0.216 4.250 4.470 -0.006 0.000 0.224 236 S C 2.021 176.584 174.600 -0.062 0.000 1.029 236 S CA 1.351 59.516 58.200 -0.057 0.000 0.988 236 S CB -0.241 62.909 63.200 -0.083 0.000 0.838 236 S HN 0.536 nan 8.310 nan 0.000 0.462 237 E N 1.181 121.302 120.200 -0.132 0.000 2.077 237 E HA -0.041 4.306 4.350 -0.006 0.000 0.193 237 E C 1.745 178.373 176.600 0.046 0.000 0.989 237 E CA 1.442 57.767 56.400 -0.125 0.000 0.800 237 E CB -0.490 28.935 29.700 -0.457 0.000 0.746 237 E HN 0.631 nan 8.360 nan 0.000 0.452 238 L N 0.154 121.426 121.223 0.081 0.000 2.554 238 L HA 0.096 4.432 4.340 -0.006 0.000 0.226 238 L C 0.618 177.532 176.870 0.073 0.000 1.137 238 L CA 0.303 55.217 54.840 0.125 0.000 0.863 238 L CB -0.513 41.624 42.059 0.130 0.000 0.985 238 L HN 0.212 nan 8.230 nan 0.000 0.451 239 N N 1.131 119.857 118.700 0.043 0.000 2.714 239 N HA -0.206 4.531 4.740 -0.006 0.000 0.253 239 N C -0.827 174.697 175.510 0.024 0.000 1.024 239 N CA 0.568 53.632 53.050 0.023 0.000 0.726 239 N CB -1.211 37.286 38.487 0.017 0.000 0.908 239 N HN 0.275 nan 8.380 nan 0.000 0.542 240 L N 0.336 121.580 121.223 0.035 0.000 2.331 240 L HA 0.670 5.006 4.340 -0.006 0.000 0.275 240 L C -1.488 175.401 176.870 0.032 0.000 1.022 240 L CA -1.871 52.993 54.840 0.041 0.000 0.812 240 L CB 1.407 43.504 42.059 0.065 0.000 1.257 240 L HN 0.065 nan 8.230 nan 0.000 0.435 241 P HA 0.095 nan 4.420 nan 0.000 0.273 241 P C -0.397 176.920 177.300 0.028 0.000 1.250 241 P CA -0.380 62.734 63.100 0.023 0.000 0.793 241 P CB 0.667 32.379 31.700 0.021 0.000 1.011 242 N N -0.048 118.666 118.700 0.024 0.000 2.453 242 N HA -0.105 4.631 4.740 -0.006 0.000 0.183 242 N C 1.669 177.202 175.510 0.038 0.000 1.041 242 N CA 1.185 54.252 53.050 0.028 0.000 0.900 242 N CB -0.609 37.889 38.487 0.019 0.000 0.961 242 N HN 0.502 nan 8.380 nan 0.000 0.443 243 S N -0.126 115.595 115.700 0.034 0.000 2.440 243 S HA -0.112 4.354 4.470 -0.006 0.000 0.238 243 S C 2.090 176.714 174.600 0.040 0.000 1.010 243 S CA 0.700 58.922 58.200 0.036 0.000 0.972 243 S CB -0.694 62.522 63.200 0.028 0.000 0.774 243 S HN 0.350 nan 8.310 nan 0.000 0.501 244 C N 0.697 120.023 119.300 0.043 0.000 2.539 244 C HA 0.451 4.907 4.460 -0.006 0.000 0.268 244 C C 0.852 175.887 174.990 0.075 0.000 1.395 244 C CA -0.760 58.286 59.018 0.047 0.000 1.757 244 C CB -1.645 26.126 27.740 0.051 0.000 1.851 244 C HN 0.613 nan 8.230 nan 0.000 0.545 245 L N 2.178 123.453 121.223 0.087 0.000 2.290 245 L HA 0.367 4.704 4.340 -0.006 0.000 0.284 245 L C -0.324 176.646 176.870 0.165 0.000 1.078 245 L CA 0.689 55.608 54.840 0.130 0.000 0.815 245 L CB 0.003 42.122 42.059 0.100 0.000 1.162 245 L HN 0.094 nan 8.230 nan 0.000 0.435 246 K N 3.165 123.692 120.400 0.212 0.000 2.427 246 K HA 0.406 4.722 4.320 -0.006 0.000 0.252 246 K C -0.888 175.830 176.600 0.197 0.000 0.931 246 K CA -0.663 55.733 56.287 0.181 0.000 0.793 246 K CB 2.009 34.571 32.500 0.105 0.000 1.211 246 K HN 0.591 nan 8.250 nan 0.000 0.426 247 S N 1.995 117.728 115.700 0.055 0.000 2.565 247 S HA 0.240 4.707 4.470 -0.006 0.000 0.276 247 S C -1.371 173.160 174.600 -0.115 0.000 1.326 247 S CA -0.191 57.818 58.200 -0.319 0.000 1.045 247 S CB 0.221 63.246 63.200 -0.291 0.000 0.918 247 S HN 0.514 nan 8.310 nan 0.000 0.505 248 Y N 4.147 124.265 120.300 -0.303 0.000 2.362 248 Y HA 0.490 5.037 4.550 -0.006 0.000 0.326 248 Y C 0.575 176.367 175.900 -0.181 0.000 1.083 248 Y CA 0.262 58.253 58.100 -0.182 0.000 1.073 248 Y CB 0.732 39.116 38.460 -0.127 0.000 1.211 248 Y HN 0.999 nan 8.280 nan 0.000 0.433 249 G N 3.027 111.402 108.800 -0.708 0.000 2.685 249 G HA2 -0.450 3.506 3.960 -0.006 0.000 0.329 249 G HA3 -0.450 3.506 3.960 -0.006 0.000 0.329 249 G C 1.258 176.014 174.900 -0.241 0.000 1.271 249 G CA 1.439 46.271 45.100 -0.446 0.000 1.003 249 G HN 1.354 nan 8.290 nan 0.000 0.549 250 S N 0.231 115.848 115.700 -0.138 0.000 2.436 250 S HA 0.408 4.874 4.470 -0.006 0.000 0.228 250 S C 1.504 176.049 174.600 -0.092 0.000 1.014 250 S CA 1.512 59.659 58.200 -0.088 0.000 0.950 250 S CB -0.061 63.118 63.200 -0.034 0.000 0.784 250 S HN 1.764 nan 8.310 nan 0.000 0.504 251 G N -0.511 108.232 108.800 -0.095 0.000 3.135 251 G HA2 0.674 4.630 3.960 -0.006 0.000 0.159 251 G HA3 0.674 4.630 3.960 -0.006 0.000 0.159 251 G C -1.407 173.307 174.900 -0.310 0.000 1.244 251 G CA -0.910 44.156 45.100 -0.057 0.000 0.965 251 G HN 0.284 nan 8.290 nan 0.000 0.599 252 Y N -1.669 118.675 120.300 0.073 0.000 2.553 252 Y HA 0.558 5.105 4.550 -0.006 0.000 0.347 252 Y C 0.061 175.988 175.900 0.044 0.000 1.019 252 Y CA -0.778 57.371 58.100 0.082 0.000 1.032 252 Y CB 2.596 41.115 38.460 0.098 0.000 1.284 252 Y HN 0.502 nan 8.280 nan 0.000 0.466 253 V N -0.949 119.083 119.914 0.197 0.000 3.130 253 V HA 0.878 4.994 4.120 -0.006 0.000 0.310 253 V C -1.525 174.661 176.094 0.153 0.000 1.158 253 V CA -1.045 61.303 62.300 0.079 0.000 1.029 253 V CB 1.686 33.480 31.823 -0.048 0.000 1.057 253 V HN 0.463 nan 8.190 nan 0.000 0.436 254 V N 2.395 122.396 119.914 0.145 0.000 2.459 254 V HA 0.751 4.867 4.120 -0.006 0.000 0.295 254 V C 0.564 176.694 176.094 0.060 0.000 1.029 254 V CA 0.480 62.865 62.300 0.142 0.000 0.874 254 V CB 1.573 33.521 31.823 0.208 0.000 0.985 254 V HN 1.318 nan 8.190 nan 0.000 0.438 255 T N 1.468 116.044 114.554 0.036 0.000 2.841 255 T HA 0.712 5.059 4.350 -0.006 0.000 0.276 255 T C -0.126 174.542 174.700 -0.053 0.000 1.003 255 T CA -0.765 61.324 62.100 -0.019 0.000 0.995 255 T CB 1.570 70.422 68.868 -0.026 0.000 1.260 255 T HN 0.243 nan 8.240 nan 0.000 0.581 256 V N 1.767 121.568 119.914 -0.190 0.000 2.811 256 V HA 0.195 4.311 4.120 -0.006 0.000 0.302 256 V C 0.524 176.464 176.094 -0.257 0.000 1.063 256 V CA -0.209 61.850 62.300 -0.402 0.000 1.088 256 V CB 0.760 31.937 31.823 -1.077 0.000 0.982 256 V HN 0.987 nan 8.190 nan 0.000 0.485 257 D N 3.305 123.637 120.400 -0.113 0.000 2.344 257 D HA 0.147 4.783 4.640 -0.006 0.000 0.253 257 D C 0.611 176.872 176.300 -0.065 0.000 1.255 257 D CA 0.214 54.200 54.000 -0.024 0.000 0.894 257 D CB 0.602 41.451 40.800 0.080 0.000 1.067 257 D HN 0.444 nan 8.370 nan 0.000 0.492 258 L N 2.912 124.104 121.223 -0.052 0.000 2.592 258 L HA 0.031 4.368 4.340 -0.006 0.000 0.227 258 L C 2.059 178.945 176.870 0.026 0.000 1.127 258 L CA 0.012 54.852 54.840 -0.000 0.000 0.884 258 L CB -0.083 41.984 42.059 0.014 0.000 1.065 258 L HN 0.337 nan 8.230 nan 0.000 0.457 259 T N 0.586 115.149 114.554 0.016 0.000 2.665 259 T HA -0.125 4.221 4.350 -0.006 0.000 0.268 259 T C -0.487 174.212 174.700 -0.001 0.000 1.035 259 T CA 1.466 63.574 62.100 0.012 0.000 1.151 259 T CB -1.006 67.869 68.868 0.011 0.000 0.862 259 T HN 0.244 nan 8.240 nan 0.000 0.438 260 P HA 0.027 nan 4.420 nan 0.000 0.216 260 P C 1.584 178.829 177.300 -0.091 0.000 1.153 260 P CA 0.809 63.864 63.100 -0.074 0.000 0.848 260 P CB -0.247 31.386 31.700 -0.112 0.000 0.787 261 L N -0.886 120.299 121.223 -0.063 0.000 2.042 261 L HA -0.238 4.098 4.340 -0.006 0.000 0.210 261 L C 2.614 179.507 176.870 0.039 0.000 1.076 261 L CA 1.684 56.513 54.840 -0.017 0.000 0.749 261 L CB -1.052 41.036 42.059 0.049 0.000 0.893 261 L HN 0.016 nan 8.230 nan 0.000 0.432 262 Q N -0.315 119.509 119.800 0.040 0.000 2.124 262 Q HA -0.245 4.092 4.340 -0.006 0.000 0.202 262 Q C 2.167 178.198 176.000 0.051 0.000 0.977 262 Q CA 1.371 57.204 55.803 0.051 0.000 0.850 262 Q CB -0.058 28.706 28.738 0.043 0.000 0.901 262 Q HN 0.200 nan 8.270 nan 0.000 0.429 263 K N 1.007 121.425 120.400 0.031 0.000 2.057 263 K HA -0.088 4.228 4.320 -0.006 0.000 0.206 263 K C 1.835 178.475 176.600 0.065 0.000 1.050 263 K CA 1.403 57.710 56.287 0.033 0.000 0.935 263 K CB -0.102 32.399 32.500 0.001 0.000 0.715 263 K HN 0.115 nan 8.250 nan 0.000 0.439 264 M N -0.367 119.266 119.600 0.054 0.000 2.082 264 M HA -0.210 4.266 4.480 -0.006 0.000 0.258 264 M C 2.006 178.452 176.300 0.244 0.000 1.069 264 M CA 1.631 57.025 55.300 0.157 0.000 1.102 264 M CB -0.327 32.349 32.600 0.126 0.000 1.336 264 M HN -0.032 nan 8.290 nan 0.000 0.404 265 V N 0.113 120.131 119.914 0.173 0.000 2.295 265 V HA -0.291 3.825 4.120 -0.006 0.000 0.246 265 V C 2.209 178.379 176.094 0.127 0.000 1.049 265 V CA 1.884 64.274 62.300 0.150 0.000 1.024 265 V CB -0.826 31.062 31.823 0.108 0.000 0.648 265 V HN 0.515 nan 8.190 nan 0.000 0.447 266 Q N -0.397 119.467 119.800 0.106 0.000 2.096 266 Q HA -0.251 4.086 4.340 -0.006 0.000 0.204 266 Q C 2.054 178.123 176.000 0.115 0.000 0.982 266 Q CA 1.911 57.768 55.803 0.089 0.000 0.850 266 Q CB -0.247 28.532 28.738 0.069 0.000 0.901 266 Q HN 0.623 nan 8.270 nan 0.000 0.422 267 D N 0.273 120.772 120.400 0.166 0.000 2.144 267 D HA -0.094 4.542 4.640 -0.006 0.000 0.200 267 D C 1.785 178.247 176.300 0.270 0.000 0.978 267 D CA 0.844 54.982 54.000 0.229 0.000 0.833 267 D CB -0.055 40.910 40.800 0.274 0.000 0.961 267 D HN 0.261 nan 8.370 nan 0.000 0.470 268 I N 1.062 121.793 120.570 0.269 0.000 2.252 268 I HA -0.230 3.936 4.170 -0.006 0.000 0.245 268 I C 1.829 177.955 176.117 0.014 0.000 1.102 268 I CA 1.005 62.371 61.300 0.110 0.000 1.385 268 I CB -0.052 38.014 38.000 0.110 0.000 1.064 268 I HN -0.152 nan 8.210 nan 0.000 0.414 269 D N 0.885 121.312 120.400 0.043 0.000 2.144 269 D HA -0.129 4.507 4.640 -0.006 0.000 0.199 269 D C 2.187 178.499 176.300 0.019 0.000 0.984 269 D CA 1.452 55.462 54.000 0.017 0.000 0.834 269 D CB -0.469 40.348 40.800 0.027 0.000 0.955 269 D HN 0.389 nan 8.370 nan 0.000 0.465 270 G N 0.466 109.295 108.800 0.049 0.000 2.498 270 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.219 270 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.219 270 G C 1.645 176.568 174.900 0.037 0.000 1.119 270 G CA 0.112 45.242 45.100 0.051 0.000 0.766 270 G HN 0.284 nan 8.290 nan 0.000 0.552 271 L N 0.062 121.292 121.223 0.011 0.000 2.362 271 L HA 0.227 4.563 4.340 -0.006 0.000 0.219 271 L C 1.525 178.378 176.870 -0.029 0.000 1.134 271 L CA 0.537 55.361 54.840 -0.026 0.000 0.807 271 L CB -0.743 41.241 42.059 -0.125 0.000 0.927 271 L HN 0.427 nan 8.230 nan 0.000 0.447 272 G N -0.906 107.879 108.800 -0.025 0.000 2.555 272 G HA2 0.078 4.034 3.960 -0.006 0.000 0.686 272 G HA3 0.078 4.034 3.960 -0.006 0.000 0.686 272 G C -0.514 174.364 174.900 -0.037 0.000 1.275 272 G CA -0.698 44.388 45.100 -0.023 0.000 0.871 272 G HN 0.295 nan 8.290 nan 0.000 0.603 273 A N 1.725 124.527 122.820 -0.029 0.000 2.520 273 A HA 0.642 4.958 4.320 -0.006 0.000 0.245 273 A C -0.654 176.903 177.584 -0.045 0.000 1.072 273 A CA 0.187 52.203 52.037 -0.034 0.000 0.761 273 A CB -0.360 18.625 19.000 -0.024 0.000 1.004 273 A HN 0.889 nan 8.150 nan 0.000 0.499 274 P HA 0.287 nan 4.420 nan 0.000 0.272 274 P C 0.646 177.918 177.300 -0.047 0.000 1.240 274 P CA 0.049 63.112 63.100 -0.062 0.000 0.791 274 P CB 0.462 32.117 31.700 -0.075 0.000 0.978 275 G N 0.297 109.069 108.800 -0.047 0.000 2.570 275 G HA2 0.034 3.990 3.960 -0.006 0.000 0.276 275 G HA3 0.034 3.990 3.960 -0.006 0.000 0.276 275 G C 0.905 175.784 174.900 -0.035 0.000 1.346 275 G CA -0.308 44.770 45.100 -0.036 0.000 1.034 275 G HN 0.598 nan 8.290 nan 0.000 0.512 276 K N -0.451 119.932 120.400 -0.028 0.000 2.103 276 K HA -0.158 4.158 4.320 -0.006 0.000 0.207 276 K C 1.734 178.317 176.600 -0.028 0.000 1.048 276 K CA 1.936 58.208 56.287 -0.025 0.000 0.930 276 K CB -0.085 32.403 32.500 -0.019 0.000 0.716 276 K HN 0.554 nan 8.250 nan 0.000 0.444 277 D N -0.522 119.860 120.400 -0.030 0.000 2.352 277 D HA -0.035 4.601 4.640 -0.006 0.000 0.232 277 D C 0.033 176.307 176.300 -0.042 0.000 1.055 277 D CA 0.658 54.639 54.000 -0.031 0.000 0.891 277 D CB 0.086 40.869 40.800 -0.028 0.000 0.897 277 D HN 0.140 nan 8.370 nan 0.000 0.529 278 S N -1.458 114.212 115.700 -0.050 0.000 3.127 278 S HA -0.206 4.260 4.470 -0.006 0.000 0.281 278 S C 0.287 174.833 174.600 -0.090 0.000 1.293 278 S CA 1.074 59.234 58.200 -0.067 0.000 1.156 278 S CB -1.304 61.855 63.200 -0.069 0.000 1.389 278 S HN 0.599 nan 8.310 nan 0.000 0.672 279 K N -0.265 120.087 120.400 -0.080 0.000 2.280 279 K HA 0.778 5.094 4.320 -0.006 0.000 0.234 279 K C -0.698 175.849 176.600 -0.089 0.000 1.028 279 K CA -0.915 55.315 56.287 -0.095 0.000 0.882 279 K CB 1.254 33.709 32.500 -0.075 0.000 1.194 279 K HN 0.066 nan 8.250 nan 0.000 0.458 280 L N 1.249 122.410 121.223 -0.103 0.000 2.404 280 L HA 0.280 4.616 4.340 -0.006 0.000 0.272 280 L C -0.863 175.958 176.870 -0.081 0.000 0.980 280 L CA -0.258 54.525 54.840 -0.094 0.000 0.836 280 L CB 1.719 43.705 42.059 -0.121 0.000 1.238 280 L HN 0.631 nan 8.230 nan 0.000 0.408 281 E N 5.927 126.093 120.200 -0.058 0.000 2.313 281 E HA 0.610 4.956 4.350 -0.006 0.000 0.276 281 E C -0.853 175.727 176.600 -0.032 0.000 1.031 281 E CA -0.321 56.052 56.400 -0.046 0.000 0.857 281 E CB 0.784 30.463 29.700 -0.034 0.000 1.040 281 E HN 0.678 nan 8.360 nan 0.000 0.408 282 M N 2.110 121.699 119.600 -0.019 0.000 2.578 282 M HA 0.395 4.871 4.480 -0.006 0.000 0.276 282 M C -1.477 174.843 176.300 0.033 0.000 1.245 282 M CA -1.198 54.111 55.300 0.014 0.000 0.871 282 M CB 1.688 34.308 32.600 0.034 0.000 1.722 282 M HN 0.386 nan 8.290 nan 0.000 0.473 283 D N 1.202 121.632 120.400 0.050 0.000 2.377 283 D HA 0.224 4.860 4.640 -0.006 0.000 0.245 283 D C 0.086 176.449 176.300 0.106 0.000 1.196 283 D CA -0.153 53.881 54.000 0.057 0.000 0.962 283 D CB 0.390 41.217 40.800 0.046 0.000 1.127 283 D HN 0.702 nan 8.370 nan 0.000 0.471 284 N N 0.021 118.779 118.700 0.097 0.000 2.166 284 N HA -0.116 4.620 4.740 -0.006 0.000 0.186 284 N C 1.671 177.285 175.510 0.173 0.000 1.019 284 N CA 1.740 54.879 53.050 0.149 0.000 0.856 284 N CB -0.736 37.813 38.487 0.103 0.000 0.993 284 N HN 0.643 nan 8.380 nan 0.000 0.426 285 A N 1.272 124.162 122.820 0.116 0.000 1.883 285 A HA -0.205 4.112 4.320 -0.006 0.000 0.217 285 A C 2.208 179.861 177.584 0.115 0.000 1.186 285 A CA 1.799 53.895 52.037 0.099 0.000 0.624 285 A CB -0.549 18.492 19.000 0.070 0.000 0.822 285 A HN 0.326 nan 8.150 nan 0.000 0.444 286 K N -1.977 118.498 120.400 0.126 0.000 2.057 286 K HA -0.195 4.121 4.320 -0.006 0.000 0.206 286 K C 1.969 178.685 176.600 0.195 0.000 1.050 286 K CA 1.684 58.051 56.287 0.135 0.000 0.935 286 K CB -0.393 32.173 32.500 0.110 0.000 0.715 286 K HN 0.527 nan 8.250 nan 0.000 0.439 287 Y N 1.598 121.975 120.300 0.128 0.000 2.145 287 Y HA -0.235 4.311 4.550 -0.006 0.000 0.286 287 Y C 2.258 178.311 175.900 0.255 0.000 1.145 287 Y CA 1.614 59.833 58.100 0.198 0.000 1.148 287 Y CB -0.145 38.391 38.460 0.127 0.000 0.981 287 Y HN 0.142 nan 8.280 nan 0.000 0.507 288 Q N 0.318 120.164 119.800 0.077 0.000 2.096 288 Q HA -0.194 4.142 4.340 -0.006 0.000 0.204 288 Q C 2.571 178.540 176.000 -0.051 0.000 0.982 288 Q CA 1.609 57.400 55.803 -0.020 0.000 0.850 288 Q CB -0.977 27.807 28.738 0.078 0.000 0.901 288 Q HN 0.634 nan 8.270 nan 0.000 0.422 289 A N 0.015 122.849 122.820 0.023 0.000 1.902 289 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 289 A C 1.889 179.482 177.584 0.015 0.000 1.181 289 A CA 1.437 53.490 52.037 0.026 0.000 0.623 289 A CB -1.096 17.943 19.000 0.064 0.000 0.818 289 A HN 0.563 nan 8.150 nan 0.000 0.443 290 W N 0.502 121.742 121.300 -0.100 0.000 2.355 290 W HA -0.226 4.430 4.660 -0.006 0.000 0.309 290 W C 2.369 178.824 176.519 -0.106 0.000 1.206 290 W CA 2.100 59.394 57.345 -0.086 0.000 1.284 290 W CB -0.503 28.900 29.460 -0.095 0.000 1.145 290 W HN 0.486 nan 8.180 nan 0.000 0.502 291 Q N 0.124 119.604 119.800 -0.533 0.000 2.096 291 Q HA -0.228 4.109 4.340 -0.006 0.000 0.204 291 Q C 2.266 178.010 176.000 -0.426 0.000 0.982 291 Q CA 2.550 57.906 55.803 -0.745 0.000 0.850 291 Q CB -0.529 27.870 28.738 -0.565 0.000 0.901 291 Q HN 0.249 nan 8.270 nan 0.000 0.422 292 S N -0.134 115.412 115.700 -0.255 0.000 2.365 292 S HA -0.181 4.285 4.470 -0.006 0.000 0.225 292 S C 1.750 176.257 174.600 -0.155 0.000 1.039 292 S CA 1.250 59.362 58.200 -0.147 0.000 1.033 292 S CB -0.696 62.453 63.200 -0.085 0.000 0.887 292 S HN 0.710 nan 8.310 nan 0.000 0.447 293 G N 0.037 108.717 108.800 -0.200 0.000 2.408 293 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.217 293 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.217 293 G C 1.239 176.021 174.900 -0.196 0.000 1.150 293 G CA 0.481 45.485 45.100 -0.160 0.000 0.776 293 G HN 0.502 nan 8.290 nan 0.000 0.542 294 F N 1.464 121.089 119.950 -0.542 0.000 2.102 294 F HA 0.031 4.554 4.527 -0.006 0.000 0.298 294 F C 2.714 178.379 175.800 -0.226 0.000 1.105 294 F CA 1.780 59.503 58.000 -0.462 0.000 1.239 294 F CB 0.010 38.483 39.000 -0.879 0.000 0.991 294 F HN 0.015 nan 8.300 nan 0.000 0.474 295 K N 0.178 120.573 120.400 -0.009 0.000 2.097 295 K HA -0.157 4.160 4.320 -0.006 0.000 0.206 295 K C 2.260 178.820 176.600 -0.066 0.000 1.049 295 K CA 1.084 57.377 56.287 0.010 0.000 0.933 295 K CB -0.507 32.005 32.500 0.021 0.000 0.717 295 K HN 0.371 nan 8.250 nan 0.000 0.442 296 A N 1.257 124.020 122.820 -0.095 0.000 1.908 296 A HA -0.207 4.109 4.320 -0.006 0.000 0.218 296 A C 2.058 179.576 177.584 -0.110 0.000 1.181 296 A CA 1.367 53.354 52.037 -0.083 0.000 0.627 296 A CB -0.265 18.690 19.000 -0.075 0.000 0.818 296 A HN 0.187 nan 8.150 nan 0.000 0.445 297 Q N -0.678 119.011 119.800 -0.186 0.000 2.137 297 Q HA -0.121 4.215 4.340 -0.006 0.000 0.198 297 Q C 1.956 177.804 176.000 -0.254 0.000 0.960 297 Q CA 1.411 57.081 55.803 -0.222 0.000 0.847 297 Q CB -0.454 28.113 28.738 -0.284 0.000 0.915 297 Q HN 0.905 nan 8.270 nan 0.000 0.448 298 E N 0.876 120.908 120.200 -0.280 0.000 2.070 298 E HA -0.227 4.119 4.350 -0.006 0.000 0.197 298 E C 1.498 178.122 176.600 0.039 0.000 1.004 298 E CA 1.178 57.537 56.400 -0.068 0.000 0.805 298 E CB 0.243 30.016 29.700 0.120 0.000 0.744 298 E HN 0.178 nan 8.360 nan 0.000 0.451 299 E N 0.447 120.650 120.200 0.004 0.000 2.153 299 E HA -0.150 4.196 4.350 -0.006 0.000 0.194 299 E C 1.842 178.431 176.600 -0.019 0.000 0.988 299 E CA 0.596 57.001 56.400 0.009 0.000 0.811 299 E CB -0.318 29.379 29.700 -0.005 0.000 0.746 299 E HN 0.314 nan 8.360 nan 0.000 0.466 300 N N 0.419 119.093 118.700 -0.043 0.000 2.120 300 N HA -0.080 4.656 4.740 -0.006 0.000 0.188 300 N C 1.878 177.374 175.510 -0.024 0.000 1.024 300 N CA 1.000 54.025 53.050 -0.041 0.000 0.852 300 N CB -0.223 38.233 38.487 -0.053 0.000 1.003 300 N HN 0.230 nan 8.380 nan 0.000 0.424 301 M N 0.495 120.090 119.600 -0.009 0.000 2.132 301 M HA -0.092 4.384 4.480 -0.006 0.000 0.263 301 M C 2.118 178.422 176.300 0.006 0.000 1.065 301 M CA 1.161 56.511 55.300 0.084 0.000 1.122 301 M CB -0.131 32.514 32.600 0.075 0.000 1.365 301 M HN 0.030 nan 8.290 nan 0.000 0.411 302 K N -0.210 120.160 120.400 -0.050 0.000 2.097 302 K HA -0.123 4.193 4.320 -0.006 0.000 0.206 302 K C 1.727 178.200 176.600 -0.211 0.000 1.049 302 K CA 1.583 57.695 56.287 -0.291 0.000 0.933 302 K CB 0.047 32.486 32.500 -0.102 0.000 0.717 302 K HN 0.223 nan 8.250 nan 0.000 0.442 303 T N 0.130 114.615 114.554 -0.115 0.000 2.812 303 T HA -0.082 4.264 4.350 -0.006 0.000 0.264 303 T C 1.689 176.317 174.700 -0.120 0.000 1.042 303 T CA 1.652 63.694 62.100 -0.097 0.000 1.140 303 T CB -0.264 68.567 68.868 -0.061 0.000 0.870 303 T HN 0.325 nan 8.240 nan 0.000 0.445 304 T N 2.673 117.149 114.554 -0.129 0.000 2.684 304 T HA -0.086 4.261 4.350 -0.006 0.000 0.267 304 T C 1.883 176.384 174.700 -0.331 0.000 1.036 304 T CA 1.021 62.999 62.100 -0.202 0.000 1.148 304 T CB -0.513 68.248 68.868 -0.178 0.000 0.863 304 T HN 0.120 nan 8.240 nan 0.000 0.436 305 L N 1.249 122.279 121.223 -0.322 0.000 2.012 305 L HA -0.106 4.230 4.340 -0.006 0.000 0.210 305 L C 2.573 179.326 176.870 -0.195 0.000 1.073 305 L CA 1.926 56.588 54.840 -0.296 0.000 0.748 305 L CB -0.920 40.987 42.059 -0.253 0.000 0.891 305 L HN 0.291 nan 8.230 nan 0.000 0.431 306 Q N -1.345 118.352 119.800 -0.171 0.000 2.061 306 Q HA -0.221 4.116 4.340 -0.006 0.000 0.204 306 Q C 1.923 177.875 176.000 -0.080 0.000 0.984 306 Q CA 2.625 58.362 55.803 -0.109 0.000 0.846 306 Q CB -0.181 28.498 28.738 -0.098 0.000 0.902 306 Q HN 0.579 nan 8.270 nan 0.000 0.421 307 T N 1.540 116.039 114.554 -0.091 0.000 2.746 307 T HA -0.098 4.248 4.350 -0.006 0.000 0.267 307 T C 1.848 176.523 174.700 -0.041 0.000 1.039 307 T CA 1.257 63.320 62.100 -0.062 0.000 1.142 307 T CB -0.183 68.648 68.868 -0.061 0.000 0.866 307 T HN 0.243 nan 8.240 nan 0.000 0.444 308 L N 0.715 121.897 121.223 -0.068 0.000 2.083 308 L HA -0.105 4.231 4.340 -0.006 0.000 0.209 308 L C 2.895 179.804 176.870 0.065 0.000 1.083 308 L CA 1.146 55.996 54.840 0.016 0.000 0.752 308 L CB -1.038 40.971 42.059 -0.083 0.000 0.899 308 L HN 0.281 nan 8.230 nan 0.000 0.433 309 T N -1.028 113.539 114.554 0.022 0.000 2.788 309 T HA -0.216 4.131 4.350 -0.006 0.000 0.268 309 T C 1.903 176.652 174.700 0.082 0.000 1.044 309 T CA 1.201 63.349 62.100 0.079 0.000 1.139 309 T CB -0.141 68.747 68.868 0.033 0.000 0.867 309 T HN 0.374 nan 8.240 nan 0.000 0.454 310 Q N 0.674 120.477 119.800 0.004 0.000 2.084 310 Q HA -0.077 4.259 4.340 -0.006 0.000 0.202 310 Q C 2.413 178.349 176.000 -0.106 0.000 0.978 310 Q CA 1.243 57.024 55.803 -0.036 0.000 0.844 310 Q CB -0.122 28.592 28.738 -0.039 0.000 0.898 310 Q HN 0.470 nan 8.270 nan 0.000 0.426 311 K N -0.143 120.175 120.400 -0.137 0.000 2.097 311 K HA -0.203 4.113 4.320 -0.006 0.000 0.206 311 K C 2.009 178.201 176.600 -0.680 0.000 1.049 311 K CA 1.387 57.472 56.287 -0.337 0.000 0.933 311 K CB -0.272 32.078 32.500 -0.251 0.000 0.717 311 K HN 0.248 nan 8.250 nan 0.000 0.442 312 Y N 1.682 121.659 120.300 -0.538 0.000 2.128 312 Y HA -0.237 4.310 4.550 -0.006 0.000 0.284 312 Y C 2.213 177.975 175.900 -0.230 0.000 1.154 312 Y CA 1.631 59.492 58.100 -0.398 0.000 1.149 312 Y CB -0.443 37.971 38.460 -0.076 0.000 0.976 312 Y HN -0.105 nan 8.280 nan 0.000 0.505 313 S N 0.898 116.271 115.700 -0.546 0.000 2.382 313 S HA -0.195 4.271 4.470 -0.006 0.000 0.228 313 S C 1.683 176.053 174.600 -0.383 0.000 1.027 313 S CA 1.357 59.252 58.200 -0.508 0.000 0.991 313 S CB -0.412 62.697 63.200 -0.151 0.000 0.823 313 S HN 0.587 nan 8.310 nan 0.000 0.469 314 N N 1.858 120.383 118.700 -0.292 0.000 2.188 314 N HA 0.025 4.761 4.740 -0.006 0.000 0.184 314 N C 1.791 177.218 175.510 -0.138 0.000 1.018 314 N CA 1.191 54.135 53.050 -0.177 0.000 0.858 314 N CB -0.599 37.814 38.487 -0.124 0.000 0.989 314 N HN 0.413 nan 8.380 nan 0.000 0.426 315 A N 1.083 123.756 122.820 -0.245 0.000 1.902 315 A HA -0.152 4.164 4.320 -0.006 0.000 0.217 315 A C 2.169 179.724 177.584 -0.048 0.000 1.181 315 A CA 1.671 53.674 52.037 -0.056 0.000 0.623 315 A CB -0.747 18.085 19.000 -0.280 0.000 0.818 315 A HN 0.329 nan 8.150 nan 0.000 0.443 316 N N -0.080 118.435 118.700 -0.310 0.000 2.188 316 N HA -0.096 4.640 4.740 -0.006 0.000 0.184 316 N C 1.805 177.295 175.510 -0.033 0.000 1.018 316 N CA 1.752 54.673 53.050 -0.215 0.000 0.858 316 N CB -0.198 37.983 38.487 -0.511 0.000 0.989 316 N HN 0.325 nan 8.380 nan 0.000 0.426 317 S N 0.001 115.655 115.700 -0.076 0.000 2.368 317 S HA -0.066 4.400 4.470 -0.006 0.000 0.224 317 S C 1.725 176.340 174.600 0.024 0.000 1.029 317 S CA 0.669 58.857 58.200 -0.020 0.000 0.988 317 S CB -0.389 62.782 63.200 -0.049 0.000 0.838 317 S HN 0.373 nan 8.310 nan 0.000 0.462 318 L N 0.599 121.851 121.223 0.048 0.000 2.012 318 L HA -0.138 4.198 4.340 -0.006 0.000 0.210 318 L C 2.038 178.959 176.870 0.086 0.000 1.073 318 L CA 1.857 56.735 54.840 0.063 0.000 0.748 318 L CB -0.732 41.408 42.059 0.134 0.000 0.891 318 L HN 0.365 nan 8.230 nan 0.000 0.431 319 Y N 0.035 120.367 120.300 0.053 0.000 2.200 319 Y HA -0.272 4.274 4.550 -0.006 0.000 0.290 319 Y C 2.383 178.314 175.900 0.053 0.000 1.137 319 Y CA 2.064 60.211 58.100 0.077 0.000 1.163 319 Y CB -0.314 38.213 38.460 0.112 0.000 0.988 319 Y HN 0.451 nan 8.280 nan 0.000 0.518 320 D N -0.396 120.133 120.400 0.213 0.000 2.123 320 D HA -0.209 4.428 4.640 -0.006 0.000 0.196 320 D C 1.705 178.017 176.300 0.019 0.000 0.992 320 D CA 1.682 55.759 54.000 0.127 0.000 0.833 320 D CB -0.249 40.616 40.800 0.107 0.000 0.954 320 D HN 0.287 nan 8.370 nan 0.000 0.455 321 N N -0.201 118.490 118.700 -0.016 0.000 2.166 321 N HA -0.102 4.634 4.740 -0.006 0.000 0.186 321 N C 1.931 177.370 175.510 -0.117 0.000 1.019 321 N CA 0.533 53.549 53.050 -0.058 0.000 0.856 321 N CB -0.291 38.155 38.487 -0.069 0.000 0.993 321 N HN 0.332 nan 8.380 nan 0.000 0.426 322 L N 0.163 121.267 121.223 -0.198 0.000 2.056 322 L HA -0.099 4.238 4.340 -0.006 0.000 0.207 322 L C 2.178 179.013 176.870 -0.058 0.000 1.078 322 L CA 0.661 55.313 54.840 -0.313 0.000 0.749 322 L CB -0.452 41.325 42.059 -0.470 0.000 0.901 322 L HN -0.034 nan 8.230 nan 0.000 0.433 323 V N 0.049 119.914 119.914 -0.081 0.000 2.332 323 V HA -0.304 3.812 4.120 -0.006 0.000 0.248 323 V C 2.455 178.591 176.094 0.070 0.000 1.055 323 V CA 1.797 64.112 62.300 0.024 0.000 1.038 323 V CB -0.551 31.300 31.823 0.045 0.000 0.651 323 V HN 0.428 nan 8.190 nan 0.000 0.450 324 K N -0.355 120.068 120.400 0.038 0.000 2.147 324 K HA -0.122 4.194 4.320 -0.006 0.000 0.205 324 K C 2.025 178.657 176.600 0.054 0.000 1.049 324 K CA 1.263 57.575 56.287 0.043 0.000 0.936 324 K CB -0.340 32.172 32.500 0.019 0.000 0.722 324 K HN 0.347 nan 8.250 nan 0.000 0.446 325 V N 1.793 121.737 119.914 0.050 0.000 2.358 325 V HA -0.229 3.887 4.120 -0.006 0.000 0.246 325 V C 2.180 178.377 176.094 0.172 0.000 1.047 325 V CA 1.526 63.880 62.300 0.089 0.000 1.035 325 V CB -0.407 31.449 31.823 0.054 0.000 0.658 325 V HN 0.278 nan 8.190 nan 0.000 0.452 326 L N -0.261 121.102 121.223 0.233 0.000 2.017 326 L HA -0.172 4.164 4.340 -0.006 0.000 0.208 326 L C 2.643 179.613 176.870 0.166 0.000 1.073 326 L CA 1.797 56.772 54.840 0.225 0.000 0.745 326 L CB -0.648 41.536 42.059 0.208 0.000 0.894 326 L HN 0.309 nan 8.230 nan 0.000 0.432 327 S N -1.011 114.765 115.700 0.126 0.000 2.368 327 S HA -0.188 4.278 4.470 -0.006 0.000 0.224 327 S C 2.204 176.856 174.600 0.087 0.000 1.029 327 S CA 1.532 59.791 58.200 0.099 0.000 0.988 327 S CB -0.125 63.127 63.200 0.087 0.000 0.838 327 S HN 0.352 nan 8.310 nan 0.000 0.462 328 S N 0.806 116.555 115.700 0.082 0.000 2.356 328 S HA -0.120 4.346 4.470 -0.006 0.000 0.223 328 S C 2.030 176.675 174.600 0.076 0.000 1.032 328 S CA 1.785 60.025 58.200 0.065 0.000 1.005 328 S CB -0.713 62.518 63.200 0.052 0.000 0.867 328 S HN 0.599 nan 8.310 nan 0.000 0.449 329 T N 2.547 117.162 114.554 0.102 0.000 2.652 329 T HA -0.046 4.300 4.350 -0.006 0.000 0.267 329 T C 1.717 176.504 174.700 0.145 0.000 1.039 329 T CA 1.699 63.870 62.100 0.117 0.000 1.153 329 T CB -0.453 68.500 68.868 0.141 0.000 0.863 329 T HN 0.394 nan 8.240 nan 0.000 0.428 330 I N 1.096 121.767 120.570 0.168 0.000 2.454 330 I HA -0.149 4.017 4.170 -0.006 0.000 0.254 330 I C 2.563 178.730 176.117 0.083 0.000 1.156 330 I CA 0.809 62.192 61.300 0.139 0.000 1.433 330 I CB -0.277 37.781 38.000 0.096 0.000 1.082 330 I HN 0.194 nan 8.210 nan 0.000 0.432 331 S N -0.042 115.700 115.700 0.070 0.000 2.387 331 S HA -0.112 4.354 4.470 -0.006 0.000 0.226 331 S C 2.150 176.776 174.600 0.044 0.000 1.026 331 S CA 1.238 59.466 58.200 0.047 0.000 0.972 331 S CB -0.055 63.168 63.200 0.039 0.000 0.814 331 S HN 0.348 nan 8.310 nan 0.000 0.477 332 S N 1.336 117.067 115.700 0.052 0.000 2.447 332 S HA 0.025 4.491 4.470 -0.006 0.000 0.233 332 S C 1.983 176.613 174.600 0.050 0.000 1.006 332 S CA 0.696 58.923 58.200 0.044 0.000 0.957 332 S CB -0.117 63.108 63.200 0.042 0.000 0.773 332 S HN 0.441 nan 8.310 nan 0.000 0.507 333 S N 1.106 116.847 115.700 0.068 0.000 2.441 333 S HA 0.161 4.627 4.470 -0.006 0.000 0.224 333 S C 1.682 176.314 174.600 0.054 0.000 1.043 333 S CA 0.101 58.346 58.200 0.075 0.000 0.948 333 S CB -0.215 63.059 63.200 0.125 0.000 0.810 333 S HN 0.345 nan 8.310 nan 0.000 0.504 334 L N 2.493 123.742 121.223 0.044 0.000 1.994 334 L HA 0.065 4.401 4.340 -0.006 0.000 0.208 334 L C 1.015 177.898 176.870 0.021 0.000 1.071 334 L CA 1.581 56.436 54.840 0.026 0.000 0.745 334 L CB -0.487 41.584 42.059 0.019 0.000 0.892 334 L HN 0.165 nan 8.230 nan 0.000 0.431 335 E N 1.489 121.702 120.200 0.022 0.000 2.406 335 E HA 0.143 4.489 4.350 -0.006 0.000 0.258 335 E C 0.062 176.675 176.600 0.021 0.000 1.043 335 E CA 0.927 57.338 56.400 0.018 0.000 0.929 335 E CB -0.315 29.395 29.700 0.017 0.000 0.969 335 E HN 0.586 nan 8.360 nan 0.000 0.462 336 T N 0.000 114.564 114.554 0.017 0.000 3.816 336 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 336 T CA 0.000 62.111 62.100 0.018 0.000 1.349 336 T CB 0.000 68.880 68.868 0.020 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658