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 2for_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFPQQLEAC VKQANQALSR FIAPLPFQNT PVVETMQYGA LLGGKRLRPF DATA SEQUENCE LVYATGHMFG VSTNTLDAPA AAVECIHAYS LIHDDLPAMD DDDLRRGLPT DATA SEQUENCE CHVKFGEANA ILAGDALQTL AFSILSDANM PEVSDRDRIS MISELASASG DATA SEQUENCE IAGMCGGQAL DLDAEGKHVP LDALERIHRH KTGALIRAAV RLGALSAGDK DATA SEQUENCE GRRALPVLDK YAESIGLAFQ VQDDILDVVX XXXXXXXXXX XXXXXXKSTY DATA SEQUENCE PALLGLEQAR KKARDLIDDA RQALKQLAEQ SLDTSALEAL ADYIIQRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 1.763 122.188 120.400 0.041 0.000 2.377 2 D HA 0.224 4.902 4.640 0.064 0.000 0.245 2 D C 0.395 176.752 176.300 0.095 0.000 1.196 2 D CA -0.356 53.692 54.000 0.080 0.000 0.962 2 D CB 0.617 41.460 40.800 0.071 0.000 1.127 2 D HN 0.624 nan 8.370 nan 0.000 0.471 3 F N 0.638 120.586 119.950 -0.003 0.000 2.134 3 F HA 0.017 4.583 4.527 0.064 0.000 0.299 3 F C -1.016 174.728 175.800 -0.093 0.000 1.097 3 F CA 0.592 58.563 58.000 -0.047 0.000 1.264 3 F CB -1.191 37.784 39.000 -0.042 0.000 1.001 3 F HN 0.301 nan 8.300 nan 0.000 0.479 4 P HA -0.238 nan 4.420 nan 0.000 0.216 4 P C 1.405 178.604 177.300 -0.168 0.000 1.150 4 P CA 1.779 64.818 63.100 -0.101 0.000 0.843 4 P CB -0.080 31.630 31.700 0.017 0.000 0.787 5 Q N -0.167 119.560 119.800 -0.121 0.000 2.123 5 Q HA -0.154 4.225 4.340 0.064 0.000 0.199 5 Q C 2.230 178.127 176.000 -0.171 0.000 0.966 5 Q CA 1.668 57.403 55.803 -0.112 0.000 0.845 5 Q CB -0.842 27.860 28.738 -0.060 0.000 0.907 5 Q HN 0.280 nan 8.270 nan 0.000 0.439 6 Q N -0.223 119.432 119.800 -0.242 0.000 2.061 6 Q HA -0.169 4.209 4.340 0.064 0.000 0.204 6 Q C 2.179 177.960 176.000 -0.365 0.000 0.984 6 Q CA 1.674 57.311 55.803 -0.276 0.000 0.846 6 Q CB -0.269 28.287 28.738 -0.304 0.000 0.902 6 Q HN 0.400 nan 8.270 nan 0.000 0.421 7 L N 0.640 121.488 121.223 -0.625 0.000 2.042 7 L HA -0.245 4.133 4.340 0.064 0.000 0.210 7 L C 2.579 179.297 176.870 -0.254 0.000 1.076 7 L CA 1.476 56.004 54.840 -0.520 0.000 0.749 7 L CB -0.542 41.153 42.059 -0.608 0.000 0.893 7 L HN 0.359 nan 8.230 nan 0.000 0.432 8 E N 0.431 120.508 120.200 -0.205 0.000 2.077 8 E HA -0.257 4.131 4.350 0.064 0.000 0.193 8 E C 2.207 178.747 176.600 -0.099 0.000 0.989 8 E CA 1.284 57.611 56.400 -0.122 0.000 0.800 8 E CB -0.007 29.635 29.700 -0.095 0.000 0.746 8 E HN 0.456 nan 8.360 nan 0.000 0.452 9 A N 0.466 123.221 122.820 -0.109 0.000 1.902 9 A HA -0.176 4.183 4.320 0.064 0.000 0.217 9 A C 2.455 179.988 177.584 -0.086 0.000 1.181 9 A CA 1.393 53.377 52.037 -0.089 0.000 0.623 9 A CB -0.874 18.074 19.000 -0.087 0.000 0.818 9 A HN 0.532 nan 8.150 nan 0.000 0.443 10 C N -1.304 117.953 119.300 -0.072 0.000 2.446 10 C HA 0.017 4.515 4.460 0.064 0.000 0.279 10 C C 2.728 177.723 174.990 0.010 0.000 1.366 10 C CA 0.804 59.806 59.018 -0.027 0.000 1.763 10 C CB -1.087 26.732 27.740 0.131 0.000 1.929 10 C HN 0.455 nan 8.230 nan 0.000 0.509 11 V N 0.991 120.894 119.914 -0.018 0.000 2.343 11 V HA -0.223 3.936 4.120 0.064 0.000 0.247 11 V C 2.430 178.524 176.094 -0.001 0.000 1.051 11 V CA 1.805 64.103 62.300 -0.003 0.000 1.036 11 V CB -0.504 31.300 31.823 -0.031 0.000 0.654 11 V HN 0.567 nan 8.190 nan 0.000 0.451 12 K N -0.497 119.887 120.400 -0.027 0.000 2.148 12 K HA -0.217 4.141 4.320 0.064 0.000 0.204 12 K C 2.245 178.830 176.600 -0.026 0.000 1.050 12 K CA 1.383 57.654 56.287 -0.027 0.000 0.942 12 K CB -0.099 32.377 32.500 -0.041 0.000 0.724 12 K HN 0.343 nan 8.250 nan 0.000 0.446 13 Q N 0.874 120.642 119.800 -0.053 0.000 2.049 13 Q HA -0.020 4.358 4.340 0.064 0.000 0.198 13 Q C 1.877 177.910 176.000 0.055 0.000 0.971 13 Q CA 1.747 57.502 55.803 -0.080 0.000 0.833 13 Q CB -0.262 28.294 28.738 -0.303 0.000 0.896 13 Q HN 0.250 nan 8.270 nan 0.000 0.434 14 A N 0.623 123.525 122.820 0.137 0.000 1.940 14 A HA -0.238 4.121 4.320 0.064 0.000 0.219 14 A C 1.897 179.561 177.584 0.133 0.000 1.176 14 A CA 1.892 54.067 52.037 0.230 0.000 0.631 14 A CB -0.819 18.309 19.000 0.212 0.000 0.814 14 A HN 0.473 nan 8.150 nan 0.000 0.446 15 N N -0.831 117.913 118.700 0.073 0.000 2.188 15 N HA -0.128 4.650 4.740 0.064 0.000 0.184 15 N C 1.858 177.387 175.510 0.031 0.000 1.018 15 N CA 1.566 54.643 53.050 0.045 0.000 0.858 15 N CB -0.371 38.129 38.487 0.021 0.000 0.989 15 N HN 0.654 nan 8.380 nan 0.000 0.426 16 Q N 0.758 120.570 119.800 0.020 0.000 2.049 16 Q HA 0.134 4.512 4.340 0.064 0.000 0.198 16 Q C 1.864 177.847 176.000 -0.028 0.000 0.971 16 Q CA 1.615 57.411 55.803 -0.011 0.000 0.833 16 Q CB -0.450 28.275 28.738 -0.022 0.000 0.896 16 Q HN 0.308 nan 8.270 nan 0.000 0.434 17 A N 0.282 123.123 122.820 0.035 0.000 1.908 17 A HA -0.169 4.189 4.320 0.064 0.000 0.218 17 A C 2.120 179.740 177.584 0.061 0.000 1.181 17 A CA 1.518 53.581 52.037 0.043 0.000 0.627 17 A CB -0.855 18.277 19.000 0.219 0.000 0.818 17 A HN 0.461 nan 8.150 nan 0.000 0.445 18 L N -0.598 120.697 121.223 0.120 0.000 2.017 18 L HA -0.158 4.221 4.340 0.064 0.000 0.208 18 L C 2.789 179.721 176.870 0.103 0.000 1.073 18 L CA 1.626 56.560 54.840 0.156 0.000 0.745 18 L CB -0.407 41.719 42.059 0.112 0.000 0.894 18 L HN 0.323 nan 8.230 nan 0.000 0.432 19 S N -0.922 114.794 115.700 0.027 0.000 2.447 19 S HA -0.145 4.364 4.470 0.064 0.000 0.233 19 S C 1.966 176.532 174.600 -0.056 0.000 1.006 19 S CA 0.774 58.974 58.200 0.001 0.000 0.957 19 S CB -0.240 62.954 63.200 -0.009 0.000 0.773 19 S HN 0.299 nan 8.310 nan 0.000 0.507 20 R N -0.092 120.302 120.500 -0.177 0.000 2.189 20 R HA 0.049 4.428 4.340 0.064 0.000 0.218 20 R C 1.104 177.197 176.300 -0.346 0.000 1.074 20 R CA 1.091 56.992 56.100 -0.331 0.000 0.991 20 R CB -0.083 29.886 30.300 -0.550 0.000 0.883 20 R HN 0.442 nan 8.270 nan 0.000 0.457 21 F N -1.088 118.867 119.950 0.008 0.000 2.656 21 F HA 0.164 4.729 4.527 0.064 0.000 0.291 21 F C 1.786 177.587 175.800 0.001 0.000 1.122 21 F CA -0.012 57.990 58.000 0.003 0.000 1.427 21 F CB 0.268 39.269 39.000 0.001 0.000 1.125 21 F HN -0.078 nan 8.300 nan 0.000 0.583 22 I N -0.206 120.455 120.570 0.153 0.000 2.585 22 I HA -0.090 4.119 4.170 0.064 0.000 0.254 22 I C 2.589 178.737 176.117 0.052 0.000 1.129 22 I CA 0.804 62.161 61.300 0.095 0.000 1.455 22 I CB -0.416 37.632 38.000 0.080 0.000 1.111 22 I HN 0.056 nan 8.210 nan 0.000 0.433 23 A N 1.793 124.630 122.820 0.027 0.000 1.972 23 A HA -0.085 4.273 4.320 0.064 0.000 0.219 23 A C -0.268 177.316 177.584 0.001 0.000 1.169 23 A CA 1.423 53.465 52.037 0.008 0.000 0.635 23 A CB -1.803 17.192 19.000 -0.009 0.000 0.810 23 A HN 0.317 nan 8.150 nan 0.000 0.446 24 P HA 0.153 nan 4.420 nan 0.000 0.245 24 P C 0.052 177.344 177.300 -0.014 0.000 1.212 24 P CA 0.170 63.268 63.100 -0.003 0.000 0.774 24 P CB -0.140 31.567 31.700 0.012 0.000 0.999 25 L N 2.114 123.336 121.223 -0.003 0.000 2.426 25 L HA 0.227 4.605 4.340 0.064 0.000 0.271 25 L C -1.600 175.216 176.870 -0.090 0.000 1.169 25 L CA -1.874 52.953 54.840 -0.021 0.000 0.836 25 L CB -0.167 41.907 42.059 0.024 0.000 1.112 25 L HN -0.064 nan 8.230 nan 0.000 0.465 26 P HA 0.197 nan 4.420 nan 0.000 0.277 26 P C -0.447 176.635 177.300 -0.363 0.000 1.271 26 P CA -0.342 62.469 63.100 -0.482 0.000 0.795 26 P CB 0.515 31.642 31.700 -0.954 0.000 1.101 27 F N -3.080 116.873 119.950 0.004 0.000 3.043 27 F HA -0.176 4.389 4.527 0.064 0.000 0.290 27 F C 1.625 177.424 175.800 -0.002 0.000 0.844 27 F CA 0.395 58.395 58.000 0.000 0.000 1.184 27 F CB -2.868 36.130 39.000 -0.003 0.000 1.246 27 F HN 0.242 nan 8.300 nan 0.000 0.536 28 Q N 1.117 120.970 119.800 0.088 0.000 2.197 28 Q HA -0.187 4.192 4.340 0.064 0.000 0.207 28 Q C 1.901 177.939 176.000 0.065 0.000 0.984 28 Q CA 1.936 57.774 55.803 0.060 0.000 0.869 28 Q CB -0.410 28.344 28.738 0.027 0.000 0.906 28 Q HN 0.827 nan 8.270 nan 0.000 0.426 29 N N 0.515 119.261 118.700 0.076 0.000 2.434 29 N HA -0.059 4.719 4.740 0.064 0.000 0.196 29 N C -0.073 175.477 175.510 0.066 0.000 1.183 29 N CA 0.327 53.417 53.050 0.066 0.000 0.849 29 N CB -0.313 38.211 38.487 0.061 0.000 0.992 29 N HN 0.068 nan 8.380 nan 0.000 0.460 30 T N -3.320 111.277 114.554 0.071 0.000 2.875 30 T HA 0.394 4.782 4.350 0.064 0.000 0.284 30 T C -1.879 172.822 174.700 0.002 0.000 0.995 30 T CA -1.831 60.294 62.100 0.042 0.000 1.060 30 T CB 2.249 71.139 68.868 0.036 0.000 0.967 30 T HN -0.306 nan 8.240 nan 0.000 0.476 31 P HA -0.156 nan 4.420 nan 0.000 0.218 31 P C 1.681 178.866 177.300 -0.191 0.000 1.152 31 P CA 0.705 63.785 63.100 -0.033 0.000 0.857 31 P CB -0.087 31.639 31.700 0.044 0.000 0.787 32 V N -0.892 118.953 119.914 -0.115 0.000 2.307 32 V HA -0.178 3.981 4.120 0.064 0.000 0.245 32 V C 2.443 178.461 176.094 -0.127 0.000 1.045 32 V CA 1.702 63.929 62.300 -0.122 0.000 1.024 32 V CB -1.141 30.646 31.823 -0.059 0.000 0.651 32 V HN -0.028 nan 8.190 nan 0.000 0.449 33 V N -0.113 119.764 119.914 -0.061 0.000 2.427 33 V HA -0.223 3.935 4.120 0.064 0.000 0.248 33 V C 2.392 178.434 176.094 -0.086 0.000 1.051 33 V CA 1.821 64.105 62.300 -0.026 0.000 1.048 33 V CB -0.659 31.195 31.823 0.052 0.000 0.666 33 V HN 0.610 nan 8.190 nan 0.000 0.456 34 E N 0.002 120.114 120.200 -0.146 0.000 2.118 34 E HA -0.200 4.189 4.350 0.064 0.000 0.195 34 E C 2.262 178.584 176.600 -0.462 0.000 0.992 34 E CA 1.836 58.117 56.400 -0.199 0.000 0.804 34 E CB -0.268 29.347 29.700 -0.143 0.000 0.741 34 E HN 0.576 nan 8.360 nan 0.000 0.458 35 T N 0.893 114.969 114.554 -0.796 0.000 2.821 35 T HA -0.106 4.282 4.350 0.064 0.000 0.267 35 T C 1.870 176.449 174.700 -0.203 0.000 1.046 35 T CA 0.958 62.544 62.100 -0.857 0.000 1.139 35 T CB -0.083 68.395 68.868 -0.651 0.000 0.871 35 T HN 0.121 nan 8.240 nan 0.000 0.454 36 M N 0.953 120.477 119.600 -0.128 0.000 2.086 36 M HA -0.132 4.386 4.480 0.064 0.000 0.261 36 M C 2.630 178.948 176.300 0.030 0.000 1.067 36 M CA 1.612 56.902 55.300 -0.016 0.000 1.116 36 M CB -0.430 32.167 32.600 -0.006 0.000 1.348 36 M HN 0.231 nan 8.290 nan 0.000 0.407 37 Q N -0.959 118.858 119.800 0.028 0.000 2.119 37 Q HA -0.208 4.171 4.340 0.064 0.000 0.201 37 Q C 1.980 178.052 176.000 0.120 0.000 0.972 37 Q CA 1.685 57.528 55.803 0.068 0.000 0.847 37 Q CB -0.415 28.363 28.738 0.065 0.000 0.903 37 Q HN 0.577 nan 8.270 nan 0.000 0.433 38 Y N 1.047 121.365 120.300 0.031 0.000 2.114 38 Y HA -0.146 4.443 4.550 0.065 0.000 0.284 38 Y C 2.323 178.275 175.900 0.087 0.000 1.143 38 Y CA 1.861 60.028 58.100 0.112 0.000 1.135 38 Y CB -0.570 38.053 38.460 0.272 0.000 0.980 38 Y HN 0.073 nan 8.280 nan 0.000 0.499 39 G N -0.723 108.235 108.800 0.262 0.000 2.422 39 G HA2 -0.156 3.843 3.960 0.064 0.000 0.218 39 G HA3 -0.156 3.843 3.960 0.064 0.000 0.218 39 G C 1.593 176.519 174.900 0.043 0.000 1.140 39 G CA 0.798 45.988 45.100 0.151 0.000 0.775 39 G HN 0.584 nan 8.290 nan 0.000 0.545 40 A N -0.250 122.596 122.820 0.042 0.000 1.956 40 A HA 0.457 4.816 4.320 0.064 0.000 0.212 40 A C 2.187 179.783 177.584 0.019 0.000 1.188 40 A CA 0.427 52.481 52.037 0.029 0.000 0.675 40 A CB -0.003 19.024 19.000 0.044 0.000 0.845 40 A HN 0.282 nan 8.150 nan 0.000 0.455 41 L N -0.508 120.721 121.223 0.009 0.000 2.515 41 L HA 0.271 4.650 4.340 0.064 0.000 0.223 41 L C -0.073 176.776 176.870 -0.033 0.000 1.079 41 L CA 0.041 54.883 54.840 0.002 0.000 0.857 41 L CB 0.069 42.138 42.059 0.017 0.000 1.050 41 L HN 0.172 nan 8.230 nan 0.000 0.476 42 L N 1.552 122.720 121.223 -0.093 0.000 2.334 42 L HA 0.463 4.842 4.340 0.064 0.000 0.286 42 L C 0.619 177.413 176.870 -0.126 0.000 1.108 42 L CA -0.207 54.550 54.840 -0.139 0.000 0.875 42 L CB -0.272 41.623 42.059 -0.274 0.000 1.246 42 L HN 0.224 nan 8.230 nan 0.000 0.439 43 G N 1.932 110.691 108.800 -0.068 0.000 2.795 43 G HA2 0.288 4.287 3.960 0.064 0.000 0.664 43 G HA3 0.288 4.287 3.960 0.064 0.000 0.664 43 G C -0.189 174.698 174.900 -0.021 0.000 1.381 43 G CA -0.480 44.593 45.100 -0.045 0.000 0.853 43 G HN 1.195 nan 8.290 nan 0.000 0.545 44 G N -1.113 107.685 108.800 -0.004 0.000 2.465 44 G HA2 0.404 4.403 3.960 0.064 0.000 0.681 44 G HA3 0.404 4.403 3.960 0.064 0.000 0.681 44 G C 0.110 175.017 174.900 0.011 0.000 1.340 44 G CA 0.427 45.540 45.100 0.022 0.000 0.884 44 G HN 1.150 nan 8.290 nan 0.000 0.650 45 K N 0.248 120.653 120.400 0.008 0.000 2.379 45 K HA 0.143 4.501 4.320 0.064 0.000 0.194 45 K C 1.186 177.769 176.600 -0.027 0.000 1.031 45 K CA 0.086 56.360 56.287 -0.023 0.000 1.037 45 K CB 0.068 32.552 32.500 -0.026 0.000 0.824 45 K HN 0.459 nan 8.250 nan 0.000 0.516 46 R N 0.597 121.100 120.500 0.005 0.000 3.422 46 R HA -0.190 4.188 4.340 0.064 0.000 0.267 46 R C 0.610 176.946 176.300 0.059 0.000 1.074 46 R CA 0.401 56.526 56.100 0.041 0.000 0.718 46 R CB -2.794 27.553 30.300 0.077 0.000 1.157 46 R HN 0.319 nan 8.270 nan 0.000 0.440 47 L N -0.699 120.514 121.223 -0.016 0.000 2.217 47 L HA -0.095 4.284 4.340 0.064 0.000 0.211 47 L C 2.491 179.428 176.870 0.112 0.000 1.107 47 L CA 1.490 56.356 54.840 0.043 0.000 0.783 47 L CB -0.223 41.775 42.059 -0.102 0.000 0.919 47 L HN 0.250 nan 8.230 nan 0.000 0.442 48 R N 0.061 120.550 120.500 -0.017 0.000 2.057 48 R HA -0.091 4.287 4.340 0.064 0.000 0.229 48 R C -0.222 176.093 176.300 0.026 0.000 1.136 48 R CA 1.135 57.225 56.100 -0.017 0.000 0.952 48 R CB -1.454 28.779 30.300 -0.111 0.000 0.848 48 R HN 0.250 nan 8.270 nan 0.000 0.430 49 P HA -0.208 nan 4.420 nan 0.000 0.216 49 P C 1.015 178.398 177.300 0.138 0.000 1.153 49 P CA 1.179 64.285 63.100 0.010 0.000 0.858 49 P CB -0.096 31.689 31.700 0.141 0.000 0.789 50 F N 0.260 120.299 119.950 0.149 0.000 2.091 50 F HA -0.244 4.319 4.527 0.061 0.000 0.299 50 F C 1.934 177.837 175.800 0.173 0.000 1.103 50 F CA 1.593 59.716 58.000 0.205 0.000 1.228 50 F CB -0.938 38.151 39.000 0.148 0.000 0.984 50 F HN -0.235 nan 8.300 nan 0.000 0.477 51 L N -0.550 120.762 121.223 0.150 0.000 2.042 51 L HA -0.240 4.139 4.340 0.064 0.000 0.210 51 L C 2.386 179.206 176.870 -0.084 0.000 1.076 51 L CA 1.140 56.013 54.840 0.054 0.000 0.749 51 L CB -0.891 41.280 42.059 0.186 0.000 0.893 51 L HN 0.083 nan 8.230 nan 0.000 0.432 52 V N -1.120 118.718 119.914 -0.126 0.000 2.295 52 V HA -0.310 3.848 4.120 0.064 0.000 0.246 52 V C 2.261 178.181 176.094 -0.289 0.000 1.049 52 V CA 1.821 63.987 62.300 -0.223 0.000 1.024 52 V CB -0.679 30.943 31.823 -0.334 0.000 0.648 52 V HN 0.263 nan 8.190 nan 0.000 0.447 53 Y N 0.747 120.901 120.300 -0.244 0.000 2.114 53 Y HA -0.155 4.434 4.550 0.065 0.000 0.284 53 Y C 2.578 178.194 175.900 -0.474 0.000 1.143 53 Y CA 1.391 59.246 58.100 -0.408 0.000 1.135 53 Y CB -1.234 37.080 38.460 -0.243 0.000 0.980 53 Y HN 0.172 nan 8.280 nan 0.000 0.499 54 A N -0.429 122.217 122.820 -0.290 0.000 1.883 54 A HA -0.216 4.143 4.320 0.064 0.000 0.217 54 A C 2.303 179.787 177.584 -0.167 0.000 1.186 54 A CA 2.493 54.355 52.037 -0.293 0.000 0.624 54 A CB -1.315 17.311 19.000 -0.624 0.000 0.822 54 A HN 0.451 nan 8.150 nan 0.000 0.444 55 T N -0.365 114.103 114.554 -0.143 0.000 2.737 55 T HA -0.013 4.375 4.350 0.064 0.000 0.265 55 T C 1.987 176.728 174.700 0.069 0.000 1.038 55 T CA 1.420 63.500 62.100 -0.034 0.000 1.144 55 T CB -0.680 68.209 68.868 0.035 0.000 0.866 55 T HN 0.586 nan 8.240 nan 0.000 0.434 56 G N 0.618 109.414 108.800 -0.007 0.000 2.418 56 G HA2 -0.229 3.769 3.960 0.064 0.000 0.217 56 G HA3 -0.229 3.769 3.960 0.064 0.000 0.217 56 G C 1.206 176.149 174.900 0.072 0.000 1.158 56 G CA 0.735 45.857 45.100 0.037 0.000 0.771 56 G HN 0.608 nan 8.290 nan 0.000 0.545 57 H N -0.410 118.682 119.070 0.036 0.000 2.421 57 H HA 0.074 4.669 4.556 0.065 0.000 0.298 57 H C 2.708 177.992 175.328 -0.073 0.000 1.087 57 H CA 0.947 56.992 56.048 -0.004 0.000 1.330 57 H CB -0.038 29.711 29.762 -0.022 0.000 1.388 57 H HN 0.250 nan 8.280 nan 0.000 0.526 58 M N -0.192 119.363 119.600 -0.075 0.000 2.279 58 M HA -0.159 4.360 4.480 0.064 0.000 0.264 58 M C 0.740 176.774 176.300 -0.442 0.000 1.062 58 M CA 1.536 56.630 55.300 -0.344 0.000 1.099 58 M CB 0.008 32.215 32.600 -0.656 0.000 1.394 58 M HN 0.266 nan 8.290 nan 0.000 0.426 59 F N -0.422 119.536 119.950 0.013 0.000 2.664 59 F HA 0.319 4.873 4.527 0.045 0.000 0.303 59 F C 1.359 177.173 175.800 0.022 0.000 1.092 59 F CA 0.066 58.071 58.000 0.008 0.000 1.305 59 F CB 0.118 39.114 39.000 -0.006 0.000 1.054 59 F HN 0.275 nan 8.300 nan 0.000 0.565 60 G N 1.605 110.497 108.800 0.154 0.000 2.326 60 G HA2 -0.191 3.807 3.960 0.064 0.000 0.286 60 G HA3 -0.191 3.807 3.960 0.064 0.000 0.286 60 G C -0.546 174.436 174.900 0.137 0.000 1.096 60 G CA -0.137 45.038 45.100 0.124 0.000 1.003 60 G HN 0.151 nan 8.290 nan 0.000 0.503 61 V N 0.812 120.827 119.914 0.169 0.000 2.513 61 V HA 0.741 4.900 4.120 0.064 0.000 0.299 61 V C 1.090 177.297 176.094 0.188 0.000 1.035 61 V CA -0.209 62.172 62.300 0.135 0.000 0.889 61 V CB 1.821 33.699 31.823 0.091 0.000 0.988 61 V HN 1.088 nan 8.190 nan 0.000 0.440 62 S N 2.488 118.273 115.700 0.143 0.000 2.579 62 S HA 0.061 4.570 4.470 0.064 0.000 0.275 62 S C 1.155 175.881 174.600 0.209 0.000 1.345 62 S CA 0.155 58.452 58.200 0.162 0.000 1.031 62 S CB 0.927 64.188 63.200 0.101 0.000 0.892 62 S HN 0.754 nan 8.310 nan 0.000 0.529 63 T N 1.898 116.614 114.554 0.270 0.000 2.867 63 T HA -0.129 4.260 4.350 0.064 0.000 0.268 63 T C 1.830 176.665 174.700 0.226 0.000 1.057 63 T CA 1.736 64.024 62.100 0.313 0.000 1.136 63 T CB -0.714 68.289 68.868 0.225 0.000 0.874 63 T HN 0.813 nan 8.240 nan 0.000 0.466 64 N N 1.031 119.817 118.700 0.143 0.000 2.069 64 N HA -0.124 4.655 4.740 0.064 0.000 0.191 64 N C 1.783 177.363 175.510 0.117 0.000 1.031 64 N CA 2.017 55.132 53.050 0.108 0.000 0.852 64 N CB -0.607 37.922 38.487 0.070 0.000 1.018 64 N HN 0.204 nan 8.380 nan 0.000 0.423 65 T N 0.396 115.010 114.554 0.101 0.000 2.821 65 T HA 0.019 4.408 4.350 0.064 0.000 0.267 65 T C 1.739 176.474 174.700 0.059 0.000 1.046 65 T CA 0.938 63.083 62.100 0.076 0.000 1.139 65 T CB -0.182 68.719 68.868 0.055 0.000 0.871 65 T HN 0.183 nan 8.240 nan 0.000 0.454 66 L N 0.726 121.984 121.223 0.059 0.000 2.313 66 L HA -0.017 4.362 4.340 0.064 0.000 0.214 66 L C 2.270 179.102 176.870 -0.064 0.000 1.119 66 L CA 0.609 55.423 54.840 -0.043 0.000 0.809 66 L CB -0.472 41.534 42.059 -0.088 0.000 0.933 66 L HN 0.099 nan 8.230 nan 0.000 0.449 67 D N 0.686 121.173 120.400 0.145 0.000 2.203 67 D HA -0.214 4.464 4.640 0.064 0.000 0.199 67 D C 2.150 178.575 176.300 0.209 0.000 0.997 67 D CA 1.520 55.649 54.000 0.215 0.000 0.863 67 D CB 0.104 41.046 40.800 0.237 0.000 0.928 67 D HN 0.370 nan 8.370 nan 0.000 0.458 68 A N 1.423 124.339 122.820 0.161 0.000 1.832 68 A HA -0.100 4.259 4.320 0.064 0.000 0.214 68 A C -0.224 177.299 177.584 -0.103 0.000 1.200 68 A CA 1.585 53.647 52.037 0.041 0.000 0.610 68 A CB -1.521 17.484 19.000 0.008 0.000 0.842 68 A HN 0.215 nan 8.150 nan 0.000 0.444 69 P HA -0.060 nan 4.420 nan 0.000 0.221 69 P C 1.472 178.665 177.300 -0.179 0.000 1.150 69 P CA 1.730 64.740 63.100 -0.151 0.000 0.800 69 P CB -0.108 31.509 31.700 -0.139 0.000 0.787 70 A N 0.815 123.489 122.820 -0.243 0.000 1.902 70 A HA -0.026 4.333 4.320 0.064 0.000 0.217 70 A C 2.486 180.010 177.584 -0.099 0.000 1.181 70 A CA 2.083 53.944 52.037 -0.293 0.000 0.623 70 A CB -1.467 17.122 19.000 -0.685 0.000 0.818 70 A HN 0.232 nan 8.150 nan 0.000 0.443 71 A N -0.296 122.517 122.820 -0.011 0.000 1.929 71 A HA 0.267 4.626 4.320 0.064 0.000 0.216 71 A C 2.482 180.037 177.584 -0.048 0.000 1.176 71 A CA 1.776 53.848 52.037 0.059 0.000 0.628 71 A CB -0.934 18.219 19.000 0.255 0.000 0.816 71 A HN 0.984 nan 8.150 nan 0.000 0.444 72 A N 0.121 122.856 122.820 -0.142 0.000 1.902 72 A HA -0.032 4.327 4.320 0.064 0.000 0.217 72 A C 2.314 179.803 177.584 -0.159 0.000 1.181 72 A CA 2.274 54.188 52.037 -0.204 0.000 0.623 72 A CB -1.239 17.601 19.000 -0.266 0.000 0.818 72 A HN 1.109 nan 8.150 nan 0.000 0.443 73 V N -2.064 117.780 119.914 -0.117 0.000 2.453 73 V HA -0.144 4.014 4.120 0.064 0.000 0.247 73 V C 2.175 178.261 176.094 -0.013 0.000 1.048 73 V CA 2.473 64.728 62.300 -0.075 0.000 1.049 73 V CB -0.899 30.883 31.823 -0.069 0.000 0.672 73 V HN 0.483 nan 8.190 nan 0.000 0.457 74 E N 0.246 120.447 120.200 0.002 0.000 2.150 74 E HA -0.124 4.265 4.350 0.064 0.000 0.193 74 E C 1.981 178.623 176.600 0.070 0.000 0.985 74 E CA 1.886 58.327 56.400 0.068 0.000 0.814 74 E CB -0.786 28.956 29.700 0.070 0.000 0.752 74 E HN 0.701 nan 8.360 nan 0.000 0.466 75 C N 0.416 119.728 119.300 0.021 0.000 2.429 75 C HA -0.099 4.400 4.460 0.064 0.000 0.277 75 C C 2.417 177.449 174.990 0.071 0.000 1.262 75 C CA 0.426 59.456 59.018 0.021 0.000 1.733 75 C CB -0.875 26.844 27.740 -0.035 0.000 2.010 75 C HN 0.466 nan 8.230 nan 0.000 0.483 76 I N 0.565 121.168 120.570 0.056 0.000 2.179 76 I HA -0.168 4.041 4.170 0.064 0.000 0.242 76 I C 2.368 178.506 176.117 0.036 0.000 1.088 76 I CA 1.967 63.360 61.300 0.155 0.000 1.357 76 I CB -1.784 36.260 38.000 0.073 0.000 1.051 76 I HN 0.458 nan 8.210 nan 0.000 0.409 77 H N 1.617 120.651 119.070 -0.061 0.000 2.290 77 H HA -0.117 4.479 4.556 0.067 0.000 0.298 77 H C 2.180 177.446 175.328 -0.103 0.000 1.087 77 H CA 2.224 58.214 56.048 -0.096 0.000 1.291 77 H CB -0.082 29.642 29.762 -0.063 0.000 1.369 77 H HN 0.252 nan 8.280 nan 0.000 0.492 78 A N 0.190 122.926 122.820 -0.141 0.000 1.908 78 A HA -0.216 4.143 4.320 0.064 0.000 0.218 78 A C 2.413 179.922 177.584 -0.126 0.000 1.181 78 A CA 1.794 53.735 52.037 -0.160 0.000 0.627 78 A CB -1.462 17.523 19.000 -0.025 0.000 0.818 78 A HN 0.785 nan 8.150 nan 0.000 0.445 79 Y N 1.889 122.107 120.300 -0.136 0.000 2.181 79 Y HA -0.198 4.390 4.550 0.064 0.000 0.288 79 Y C 2.528 178.301 175.900 -0.212 0.000 1.146 79 Y CA 1.724 59.707 58.100 -0.195 0.000 1.164 79 Y CB -1.067 37.265 38.460 -0.214 0.000 0.982 79 Y HN 0.354 nan 8.280 nan 0.000 0.515 80 S N 0.881 116.001 115.700 -0.966 0.000 2.382 80 S HA -0.193 4.316 4.470 0.064 0.000 0.228 80 S C 1.970 176.380 174.600 -0.316 0.000 1.027 80 S CA 1.549 59.268 58.200 -0.801 0.000 0.991 80 S CB -1.169 61.667 63.200 -0.607 0.000 0.823 80 S HN 0.581 nan 8.310 nan 0.000 0.469 81 L N 0.640 121.693 121.223 -0.283 0.000 2.056 81 L HA 0.007 4.385 4.340 0.064 0.000 0.207 81 L C 2.644 179.504 176.870 -0.017 0.000 1.078 81 L CA 1.241 55.989 54.840 -0.153 0.000 0.749 81 L CB -0.647 41.280 42.059 -0.221 0.000 0.901 81 L HN 0.310 nan 8.230 nan 0.000 0.433 82 I N -0.858 119.719 120.570 0.012 0.000 2.226 82 I HA -0.337 3.872 4.170 0.064 0.000 0.245 82 I C 2.469 178.739 176.117 0.255 0.000 1.100 82 I CA 1.498 62.888 61.300 0.151 0.000 1.374 82 I CB -0.442 37.658 38.000 0.166 0.000 1.057 82 I HN 0.313 nan 8.210 nan 0.000 0.413 83 H N -0.001 119.104 119.070 0.059 0.000 2.395 83 H HA -0.123 4.472 4.556 0.065 0.000 0.299 83 H C 1.574 176.905 175.328 0.005 0.000 1.070 83 H CA 0.848 56.931 56.048 0.057 0.000 1.356 83 H CB 0.159 29.998 29.762 0.128 0.000 1.401 83 H HN 0.291 nan 8.280 nan 0.000 0.524 84 D N 0.477 120.938 120.400 0.102 0.000 2.219 84 D HA -0.112 4.567 4.640 0.064 0.000 0.205 84 D C 1.424 177.743 176.300 0.031 0.000 0.970 84 D CA 0.815 54.839 54.000 0.040 0.000 0.851 84 D CB -0.242 40.562 40.800 0.008 0.000 0.943 84 D HN 0.376 nan 8.370 nan 0.000 0.488 85 D N 0.098 120.534 120.400 0.060 0.000 2.269 85 D HA -0.009 4.670 4.640 0.064 0.000 0.208 85 D C 0.835 177.088 176.300 -0.079 0.000 0.963 85 D CA 0.047 54.099 54.000 0.087 0.000 0.864 85 D CB 0.094 41.025 40.800 0.217 0.000 0.936 85 D HN 0.238 nan 8.370 nan 0.000 0.505 86 L N 1.444 122.547 121.223 -0.200 0.000 2.543 86 L HA -0.057 4.321 4.340 0.064 0.000 0.285 86 L C -1.083 175.586 176.870 -0.334 0.000 1.236 86 L CA -0.885 53.687 54.840 -0.448 0.000 0.871 86 L CB 0.143 42.061 42.059 -0.235 0.000 1.121 86 L HN -0.152 nan 8.230 nan 0.000 0.501 87 P HA -0.246 nan 4.420 nan 0.000 0.217 87 P C 1.045 178.291 177.300 -0.091 0.000 1.148 87 P CA 1.699 64.708 63.100 -0.153 0.000 0.834 87 P CB 0.188 31.828 31.700 -0.100 0.000 0.783 88 A N -2.846 119.915 122.820 -0.098 0.000 2.119 88 A HA -0.030 4.329 4.320 0.064 0.000 0.216 88 A C 1.670 179.225 177.584 -0.049 0.000 1.152 88 A CA 1.109 53.109 52.037 -0.062 0.000 0.708 88 A CB -0.672 18.291 19.000 -0.061 0.000 0.805 88 A HN 0.040 nan 8.150 nan 0.000 0.460 89 M N -0.877 118.688 119.600 -0.058 0.000 2.291 89 M HA 0.186 4.704 4.480 0.064 0.000 0.209 89 M C 0.681 176.968 176.300 -0.021 0.000 1.513 89 M CA 0.293 55.574 55.300 -0.032 0.000 1.855 89 M CB -1.307 31.277 32.600 -0.025 0.000 1.094 89 M HN 0.097 nan 8.290 nan 0.000 0.893 90 D N 0.378 120.772 120.400 -0.009 0.000 2.317 90 D HA -0.040 4.638 4.640 0.064 0.000 0.211 90 D C -0.236 176.072 176.300 0.014 0.000 0.966 90 D CA 0.717 54.721 54.000 0.007 0.000 0.876 90 D CB -0.229 40.584 40.800 0.022 0.000 0.927 90 D HN 0.477 nan 8.370 nan 0.000 0.519 91 D N 1.628 122.026 120.400 -0.004 0.000 2.927 91 D HA -0.142 4.536 4.640 0.064 0.000 0.236 91 D C -1.409 174.946 176.300 0.092 0.000 1.163 91 D CA 0.400 54.410 54.000 0.016 0.000 0.801 91 D CB -0.796 40.010 40.800 0.010 0.000 0.975 91 D HN 0.047 nan 8.370 nan 0.000 0.413 92 D N 1.366 121.862 120.400 0.159 0.000 2.256 92 D HA 0.245 4.923 4.640 0.064 0.000 0.240 92 D C 0.887 177.309 176.300 0.203 0.000 1.062 92 D CA -0.523 53.572 54.000 0.157 0.000 0.832 92 D CB 1.412 42.286 40.800 0.125 0.000 1.135 92 D HN 0.080 nan 8.370 nan 0.000 0.484 93 D N 0.712 121.172 120.400 0.099 0.000 2.271 93 D HA 0.081 4.759 4.640 0.064 0.000 0.206 93 D C 0.336 176.640 176.300 0.006 0.000 0.967 93 D CA 0.417 54.428 54.000 0.020 0.000 0.867 93 D CB 0.768 41.575 40.800 0.013 0.000 0.960 93 D HN 0.259 nan 8.370 nan 0.000 0.509 94 L N 0.072 121.318 121.223 0.038 0.000 2.408 94 L HA 0.537 4.915 4.340 0.064 0.000 0.268 94 L C -1.163 175.735 176.870 0.047 0.000 0.986 94 L CA -0.761 54.101 54.840 0.037 0.000 0.820 94 L CB 2.115 44.190 42.059 0.027 0.000 1.303 94 L HN -0.271 nan 8.230 nan 0.000 0.411 95 R N 4.072 124.600 120.500 0.047 0.000 2.566 95 R HA 0.485 4.863 4.340 0.064 0.000 0.271 95 R C -0.609 175.700 176.300 0.016 0.000 1.071 95 R CA -0.541 55.582 56.100 0.038 0.000 0.915 95 R CB 1.456 31.785 30.300 0.049 0.000 1.228 95 R HN 0.777 nan 8.270 nan 0.000 0.449 96 R N 2.445 122.949 120.500 0.007 0.000 3.525 96 R HA -0.201 4.177 4.340 0.064 0.000 0.276 96 R C 0.609 176.902 176.300 -0.012 0.000 1.116 96 R CA 0.959 57.053 56.100 -0.010 0.000 0.745 96 R CB -1.802 28.475 30.300 -0.038 0.000 1.185 96 R HN 1.165 nan 8.270 nan 0.000 0.454 97 G N -0.648 108.154 108.800 0.003 0.000 2.168 97 G HA2 -0.324 3.674 3.960 0.064 0.000 0.257 97 G HA3 -0.324 3.674 3.960 0.064 0.000 0.257 97 G C 0.070 174.976 174.900 0.009 0.000 0.997 97 G CA 0.719 45.823 45.100 0.006 0.000 0.708 97 G HN 0.304 nan 8.290 nan 0.000 0.520 98 L N 0.231 121.464 121.223 0.016 0.000 2.371 98 L HA 0.541 4.920 4.340 0.064 0.000 0.262 98 L C -2.119 174.800 176.870 0.082 0.000 1.006 98 L CA -2.775 52.093 54.840 0.047 0.000 0.818 98 L CB 2.628 44.694 42.059 0.013 0.000 1.354 98 L HN -0.191 nan 8.230 nan 0.000 0.415 99 P HA 0.032 nan 4.420 nan 0.000 0.265 99 P C -0.345 177.031 177.300 0.127 0.000 1.193 99 P CA -0.186 62.944 63.100 0.050 0.000 0.765 99 P CB 0.283 31.970 31.700 -0.022 0.000 0.823 100 T N 0.089 114.670 114.554 0.047 0.000 2.734 100 T HA -0.004 4.385 4.350 0.064 0.000 0.314 100 T C 1.466 176.228 174.700 0.104 0.000 1.057 100 T CA -0.356 61.813 62.100 0.115 0.000 1.047 100 T CB -0.451 68.474 68.868 0.094 0.000 0.991 100 T HN 0.432 nan 8.240 nan 0.000 0.540 101 C N 1.548 121.003 119.300 0.259 0.000 2.413 101 C HA -0.125 4.374 4.460 0.064 0.000 0.276 101 C C 2.727 177.831 174.990 0.190 0.000 1.248 101 C CA 1.169 60.360 59.018 0.288 0.000 1.742 101 C CB -1.804 26.143 27.740 0.345 0.000 2.017 101 C HN 1.093 nan 8.230 nan 0.000 0.481 102 H N -0.143 119.006 119.070 0.133 0.000 2.423 102 H HA -0.034 4.560 4.556 0.064 0.000 0.297 102 H C 1.992 177.342 175.328 0.037 0.000 1.075 102 H CA 1.846 57.947 56.048 0.089 0.000 1.342 102 H CB -0.838 28.966 29.762 0.070 0.000 1.395 102 H HN 0.357 nan 8.280 nan 0.000 0.530 103 V N 1.389 120.958 119.914 -0.574 0.000 2.323 103 V HA -0.193 3.966 4.120 0.064 0.000 0.244 103 V C 2.895 178.834 176.094 -0.258 0.000 1.041 103 V CA 2.160 64.234 62.300 -0.377 0.000 1.025 103 V CB -0.530 31.071 31.823 -0.371 0.000 0.656 103 V HN 0.327 nan 8.190 nan 0.000 0.451 104 K N -0.679 119.522 120.400 -0.331 0.000 2.031 104 K HA -0.068 4.290 4.320 0.064 0.000 0.205 104 K C 1.774 177.993 176.600 -0.635 0.000 1.049 104 K CA 1.675 57.619 56.287 -0.572 0.000 0.939 104 K CB -0.072 31.861 32.500 -0.945 0.000 0.717 104 K HN 0.420 nan 8.250 nan 0.000 0.438 105 F N -0.027 119.824 119.950 -0.166 0.000 2.720 105 F HA 0.333 4.898 4.527 0.064 0.000 0.301 105 F C 0.671 176.446 175.800 -0.042 0.000 1.103 105 F CA 0.341 58.279 58.000 -0.104 0.000 1.291 105 F CB 1.185 40.121 39.000 -0.105 0.000 1.086 105 F HN 0.197 nan 8.300 nan 0.000 0.592 106 G N 0.775 109.644 108.800 0.115 0.000 2.675 106 G HA2 -0.176 3.823 3.960 0.064 0.000 0.686 106 G HA3 -0.176 3.823 3.960 0.064 0.000 0.686 106 G C 0.344 175.332 174.900 0.146 0.000 1.215 106 G CA -0.471 44.692 45.100 0.105 0.000 0.777 106 G HN 0.223 nan 8.290 nan 0.000 0.638 107 E N 0.506 120.784 120.200 0.129 0.000 2.058 107 E HA -0.161 4.227 4.350 0.064 0.000 0.194 107 E C 2.970 179.612 176.600 0.070 0.000 0.997 107 E CA 1.773 58.237 56.400 0.106 0.000 0.801 107 E CB -0.099 29.631 29.700 0.049 0.000 0.746 107 E HN 0.896 nan 8.360 nan 0.000 0.450 108 A N 1.678 124.529 122.820 0.051 0.000 1.883 108 A HA -0.268 4.091 4.320 0.064 0.000 0.217 108 A C 1.827 179.439 177.584 0.046 0.000 1.186 108 A CA 2.001 54.058 52.037 0.033 0.000 0.624 108 A CB -0.848 18.164 19.000 0.021 0.000 0.822 108 A HN 0.231 nan 8.150 nan 0.000 0.444 109 N N -0.074 118.664 118.700 0.064 0.000 2.166 109 N HA -0.058 4.721 4.740 0.064 0.000 0.186 109 N C 1.882 177.435 175.510 0.072 0.000 1.019 109 N CA 1.097 54.177 53.050 0.050 0.000 0.856 109 N CB -0.239 38.287 38.487 0.065 0.000 0.993 109 N HN 0.522 nan 8.380 nan 0.000 0.426 110 A N 0.987 123.884 122.820 0.129 0.000 1.898 110 A HA -0.064 4.294 4.320 0.064 0.000 0.216 110 A C 2.107 179.822 177.584 0.218 0.000 1.181 110 A CA 0.895 53.041 52.037 0.182 0.000 0.620 110 A CB -0.553 18.588 19.000 0.235 0.000 0.819 110 A HN 0.171 nan 8.150 nan 0.000 0.442 111 I N -0.328 120.321 120.570 0.132 0.000 2.127 111 I HA -0.282 3.927 4.170 0.064 0.000 0.241 111 I C 2.442 178.714 176.117 0.257 0.000 1.075 111 I CA 1.297 62.661 61.300 0.106 0.000 1.334 111 I CB -0.383 37.593 38.000 -0.040 0.000 1.040 111 I HN 0.282 nan 8.210 nan 0.000 0.405 112 L N 0.386 121.682 121.223 0.122 0.000 2.046 112 L HA -0.204 4.174 4.340 0.064 0.000 0.208 112 L C 2.874 179.788 176.870 0.074 0.000 1.077 112 L CA 1.345 56.232 54.840 0.078 0.000 0.747 112 L CB -0.732 41.340 42.059 0.023 0.000 0.896 112 L HN 0.259 nan 8.230 nan 0.000 0.432 113 A N 0.328 123.189 122.820 0.069 0.000 1.908 113 A HA -0.177 4.182 4.320 0.064 0.000 0.218 113 A C 2.391 179.999 177.584 0.040 0.000 1.181 113 A CA 1.932 53.990 52.037 0.036 0.000 0.627 113 A CB -1.341 17.668 19.000 0.014 0.000 0.818 113 A HN 0.461 nan 8.150 nan 0.000 0.445 114 G N -0.386 108.464 108.800 0.083 0.000 2.418 114 G HA2 -0.242 3.757 3.960 0.064 0.000 0.217 114 G HA3 -0.242 3.757 3.960 0.064 0.000 0.217 114 G C 1.178 175.926 174.900 -0.253 0.000 1.158 114 G CA 1.215 46.239 45.100 -0.127 0.000 0.771 114 G HN 0.453 nan 8.290 nan 0.000 0.545 115 D N 1.011 121.371 120.400 -0.066 0.000 2.104 115 D HA -0.058 4.621 4.640 0.064 0.000 0.194 115 D C 2.816 179.042 176.300 -0.123 0.000 0.994 115 D CA 1.353 55.292 54.000 -0.103 0.000 0.830 115 D CB -0.445 40.375 40.800 0.032 0.000 0.959 115 D HN 0.307 nan 8.370 nan 0.000 0.452 116 A N 0.357 123.146 122.820 -0.052 0.000 1.969 116 A HA -0.061 4.297 4.320 0.064 0.000 0.218 116 A C 2.389 179.950 177.584 -0.039 0.000 1.169 116 A CA 0.657 52.678 52.037 -0.027 0.000 0.635 116 A CB -0.633 18.371 19.000 0.006 0.000 0.810 116 A HN 0.192 nan 8.150 nan 0.000 0.445 117 L N -0.860 120.333 121.223 -0.050 0.000 2.093 117 L HA -0.238 4.141 4.340 0.064 0.000 0.208 117 L C 2.864 179.693 176.870 -0.070 0.000 1.085 117 L CA 1.747 56.571 54.840 -0.027 0.000 0.755 117 L CB -0.449 41.629 42.059 0.032 0.000 0.904 117 L HN 0.600 nan 8.230 nan 0.000 0.435 118 Q N -0.276 119.396 119.800 -0.214 0.000 2.061 118 Q HA -0.225 4.154 4.340 0.064 0.000 0.204 118 Q C 2.026 178.002 176.000 -0.040 0.000 0.984 118 Q CA 2.514 58.167 55.803 -0.249 0.000 0.846 118 Q CB -0.041 28.337 28.738 -0.600 0.000 0.902 118 Q HN 0.432 nan 8.270 nan 0.000 0.421 119 T N 1.576 116.126 114.554 -0.007 0.000 2.746 119 T HA -0.168 4.221 4.350 0.064 0.000 0.267 119 T C 1.713 176.450 174.700 0.061 0.000 1.039 119 T CA 1.213 63.368 62.100 0.093 0.000 1.142 119 T CB -0.323 68.567 68.868 0.036 0.000 0.866 119 T HN 0.259 nan 8.240 nan 0.000 0.444 120 L N 1.438 122.654 121.223 -0.012 0.000 2.127 120 L HA 0.039 4.418 4.340 0.064 0.000 0.211 120 L C 2.570 179.362 176.870 -0.129 0.000 1.089 120 L CA 1.633 56.447 54.840 -0.044 0.000 0.757 120 L CB -0.928 41.115 42.059 -0.027 0.000 0.899 120 L HN 0.233 nan 8.230 nan 0.000 0.434 121 A N -0.758 121.943 122.820 -0.199 0.000 1.908 121 A HA -0.221 4.137 4.320 0.064 0.000 0.218 121 A C 2.099 179.424 177.584 -0.431 0.000 1.181 121 A CA 2.122 53.933 52.037 -0.376 0.000 0.627 121 A CB -1.105 17.582 19.000 -0.520 0.000 0.818 121 A HN 0.498 nan 8.150 nan 0.000 0.445 122 F N 0.154 120.055 119.950 -0.082 0.000 2.259 122 F HA -0.081 4.483 4.527 0.062 0.000 0.298 122 F C 2.797 178.543 175.800 -0.089 0.000 1.088 122 F CA 1.175 59.129 58.000 -0.077 0.000 1.358 122 F CB -0.262 38.704 39.000 -0.057 0.000 1.040 122 F HN 0.110 nan 8.300 nan 0.000 0.505 123 S N 0.701 116.430 115.700 0.048 0.000 2.368 123 S HA -0.151 4.358 4.470 0.064 0.000 0.225 123 S C 2.086 176.621 174.600 -0.109 0.000 1.030 123 S CA 1.197 59.389 58.200 -0.014 0.000 0.999 123 S CB -0.453 62.736 63.200 -0.018 0.000 0.844 123 S HN 0.250 nan 8.310 nan 0.000 0.459 124 I N 1.421 121.848 120.570 -0.238 0.000 2.127 124 I HA -0.219 3.989 4.170 0.064 0.000 0.241 124 I C 2.158 178.095 176.117 -0.300 0.000 1.075 124 I CA 1.256 62.274 61.300 -0.471 0.000 1.334 124 I CB -0.429 37.119 38.000 -0.753 0.000 1.040 124 I HN 0.234 nan 8.210 nan 0.000 0.405 125 L N 0.399 121.500 121.223 -0.203 0.000 2.079 125 L HA -0.211 4.168 4.340 0.064 0.000 0.210 125 L C 2.712 179.555 176.870 -0.045 0.000 1.081 125 L CA 1.866 56.641 54.840 -0.108 0.000 0.752 125 L CB -0.559 41.462 42.059 -0.063 0.000 0.896 125 L HN 0.419 nan 8.230 nan 0.000 0.433 126 S N -2.265 113.424 115.700 -0.017 0.000 2.470 126 S HA -0.052 4.457 4.470 0.064 0.000 0.225 126 S C 1.252 175.848 174.600 -0.008 0.000 1.006 126 S CA 0.582 58.784 58.200 0.003 0.000 0.934 126 S CB 0.037 63.253 63.200 0.026 0.000 0.778 126 S HN 0.361 nan 8.310 nan 0.000 0.517 127 D N 1.689 122.073 120.400 -0.026 0.000 2.431 127 D HA 0.391 5.070 4.640 0.064 0.000 0.227 127 D C 0.877 177.186 176.300 0.015 0.000 1.030 127 D CA 0.511 54.508 54.000 -0.005 0.000 0.897 127 D CB -0.146 40.654 40.800 0.001 0.000 1.058 127 D HN 0.498 nan 8.370 nan 0.000 0.500 128 A N 1.227 124.040 122.820 -0.010 0.000 2.531 128 A HA 0.069 4.427 4.320 0.064 0.000 0.236 128 A C 0.483 178.113 177.584 0.076 0.000 1.062 128 A CA -0.067 52.016 52.037 0.077 0.000 0.760 128 A CB -0.035 18.991 19.000 0.043 0.000 0.995 128 A HN 0.001 nan 8.150 nan 0.000 0.501 129 N N 1.434 120.197 118.700 0.106 0.000 2.452 129 N HA 0.320 5.098 4.740 0.064 0.000 0.266 129 N C -0.671 174.879 175.510 0.066 0.000 1.175 129 N CA 0.512 53.605 53.050 0.070 0.000 0.945 129 N CB -0.044 38.481 38.487 0.063 0.000 1.063 129 N HN 0.518 nan 8.380 nan 0.000 0.472 130 M N 5.589 125.214 119.600 0.043 0.000 1.949 130 M HA 0.224 4.743 4.480 0.064 0.000 0.234 130 M C -1.818 174.498 176.300 0.027 0.000 0.855 130 M CA -1.515 53.806 55.300 0.035 0.000 0.800 130 M CB 1.910 34.523 32.600 0.022 0.000 1.697 130 M HN 0.314 nan 8.290 nan 0.000 0.357 131 P HA -0.189 nan 4.420 nan 0.000 0.216 131 P C 0.391 177.702 177.300 0.018 0.000 1.157 131 P CA 1.590 64.704 63.100 0.023 0.000 0.880 131 P CB 0.242 31.957 31.700 0.026 0.000 0.791 132 E N -1.135 119.076 120.200 0.019 0.000 2.451 132 E HA 0.136 4.524 4.350 0.064 0.000 0.194 132 E C -0.443 176.161 176.600 0.006 0.000 1.027 132 E CA -0.126 56.282 56.400 0.014 0.000 0.914 132 E CB 0.366 30.078 29.700 0.019 0.000 1.054 132 E HN 0.052 nan 8.360 nan 0.000 0.461 133 V N 2.430 122.347 119.914 0.004 0.000 2.350 133 V HA 0.073 4.232 4.120 0.064 0.000 0.276 133 V C 0.606 176.697 176.094 -0.005 0.000 1.028 133 V CA -0.696 61.601 62.300 -0.005 0.000 0.860 133 V CB 1.201 33.020 31.823 -0.007 0.000 0.990 133 V HN 0.214 nan 8.190 nan 0.000 0.453 134 S N 2.810 118.504 115.700 -0.010 0.000 2.596 134 S HA 0.083 4.591 4.470 0.064 0.000 0.260 134 S C 0.775 175.370 174.600 -0.008 0.000 1.336 134 S CA -0.247 57.949 58.200 -0.008 0.000 0.993 134 S CB 0.710 63.903 63.200 -0.011 0.000 0.923 134 S HN 0.669 nan 8.310 nan 0.000 0.567 135 D N 0.493 120.890 120.400 -0.005 0.000 2.144 135 D HA -0.070 4.609 4.640 0.064 0.000 0.200 135 D C 2.049 178.345 176.300 -0.007 0.000 0.978 135 D CA 0.783 54.780 54.000 -0.004 0.000 0.833 135 D CB -0.311 40.487 40.800 -0.003 0.000 0.961 135 D HN 0.498 nan 8.370 nan 0.000 0.470 136 R N 1.179 121.673 120.500 -0.009 0.000 2.081 136 R HA -0.132 4.246 4.340 0.064 0.000 0.235 136 R C 1.036 177.328 176.300 -0.014 0.000 1.131 136 R CA 1.333 57.426 56.100 -0.011 0.000 0.960 136 R CB -0.346 29.946 30.300 -0.013 0.000 0.856 136 R HN 0.115 nan 8.270 nan 0.000 0.436 137 D N -0.095 120.294 120.400 -0.018 0.000 2.144 137 D HA -0.132 4.546 4.640 0.064 0.000 0.200 137 D C 1.980 178.268 176.300 -0.019 0.000 0.978 137 D CA 0.736 54.721 54.000 -0.025 0.000 0.833 137 D CB -0.255 40.524 40.800 -0.034 0.000 0.961 137 D HN 0.263 nan 8.370 nan 0.000 0.470 138 R N 0.570 121.062 120.500 -0.013 0.000 2.081 138 R HA -0.060 4.319 4.340 0.064 0.000 0.235 138 R C 2.369 178.670 176.300 0.002 0.000 1.131 138 R CA 0.797 56.893 56.100 -0.007 0.000 0.960 138 R CB -0.247 30.050 30.300 -0.004 0.000 0.856 138 R HN 0.142 nan 8.270 nan 0.000 0.436 139 I N 0.486 121.057 120.570 0.002 0.000 2.286 139 I HA -0.250 3.958 4.170 0.064 0.000 0.248 139 I C 2.200 178.322 176.117 0.009 0.000 1.115 139 I CA 1.208 62.511 61.300 0.007 0.000 1.392 139 I CB -0.168 37.831 38.000 -0.001 0.000 1.065 139 I HN 0.152 nan 8.210 nan 0.000 0.418 140 S N 0.533 116.233 115.700 0.000 0.000 2.382 140 S HA -0.144 4.364 4.470 0.064 0.000 0.228 140 S C 2.008 176.612 174.600 0.006 0.000 1.027 140 S CA 1.391 59.590 58.200 -0.001 0.000 0.991 140 S CB -0.214 62.977 63.200 -0.014 0.000 0.823 140 S HN 0.346 nan 8.310 nan 0.000 0.469 141 M N 0.689 120.291 119.600 0.002 0.000 2.077 141 M HA -0.045 4.473 4.480 0.064 0.000 0.261 141 M C 2.033 178.357 176.300 0.039 0.000 1.070 141 M CA 1.495 56.797 55.300 0.003 0.000 1.125 141 M CB -0.640 31.950 32.600 -0.017 0.000 1.339 141 M HN 0.237 nan 8.290 nan 0.000 0.409 142 I N -0.523 120.086 120.570 0.066 0.000 2.127 142 I HA -0.338 3.871 4.170 0.064 0.000 0.241 142 I C 2.778 178.994 176.117 0.165 0.000 1.075 142 I CA 1.532 62.925 61.300 0.156 0.000 1.334 142 I CB -0.564 37.513 38.000 0.129 0.000 1.040 142 I HN 0.339 nan 8.210 nan 0.000 0.405 143 S N 0.347 116.095 115.700 0.080 0.000 2.370 143 S HA -0.283 4.226 4.470 0.064 0.000 0.226 143 S C 1.997 176.641 174.600 0.073 0.000 1.033 143 S CA 2.146 60.380 58.200 0.057 0.000 1.011 143 S CB -0.242 62.974 63.200 0.026 0.000 0.852 143 S HN 0.473 nan 8.310 nan 0.000 0.457 144 E N 0.810 121.047 120.200 0.062 0.000 2.047 144 E HA -0.084 4.305 4.350 0.064 0.000 0.191 144 E C 1.933 178.580 176.600 0.078 0.000 0.987 144 E CA 1.238 57.669 56.400 0.052 0.000 0.799 144 E CB -0.814 28.901 29.700 0.026 0.000 0.752 144 E HN 0.449 nan 8.360 nan 0.000 0.449 145 L N 0.441 121.723 121.223 0.098 0.000 2.042 145 L HA -0.036 4.343 4.340 0.064 0.000 0.210 145 L C 2.258 179.266 176.870 0.229 0.000 1.076 145 L CA 2.344 57.244 54.840 0.100 0.000 0.749 145 L CB -1.186 40.871 42.059 -0.002 0.000 0.893 145 L HN 0.223 nan 8.230 nan 0.000 0.432 146 A N -1.096 121.941 122.820 0.362 0.000 1.902 146 A HA -0.212 4.146 4.320 0.064 0.000 0.217 146 A C 2.477 180.161 177.584 0.167 0.000 1.181 146 A CA 2.159 54.389 52.037 0.321 0.000 0.623 146 A CB -1.086 17.973 19.000 0.097 0.000 0.818 146 A HN 0.649 nan 8.150 nan 0.000 0.443 147 S N -0.059 115.709 115.700 0.113 0.000 2.387 147 S HA 0.134 4.642 4.470 0.064 0.000 0.226 147 S C 2.044 176.701 174.600 0.094 0.000 1.026 147 S CA 1.153 59.404 58.200 0.085 0.000 0.972 147 S CB -0.557 62.678 63.200 0.059 0.000 0.814 147 S HN 0.865 nan 8.310 nan 0.000 0.477 148 A N 1.348 124.224 122.820 0.093 0.000 2.014 148 A HA 0.136 4.494 4.320 0.064 0.000 0.218 148 A C 2.287 179.932 177.584 0.103 0.000 1.163 148 A CA 1.486 53.571 52.037 0.080 0.000 0.652 148 A CB -0.699 18.336 19.000 0.057 0.000 0.808 148 A HN 0.560 nan 8.150 nan 0.000 0.449 149 S N -0.740 115.044 115.700 0.140 0.000 2.486 149 S HA 0.255 4.764 4.470 0.064 0.000 0.220 149 S C 1.324 176.035 174.600 0.186 0.000 1.011 149 S CA 0.252 58.555 58.200 0.172 0.000 0.921 149 S CB 0.047 63.389 63.200 0.236 0.000 0.785 149 S HN 0.716 nan 8.310 nan 0.000 0.517 150 G N 1.179 110.075 108.800 0.161 0.000 2.531 150 G HA2 0.398 4.397 3.960 0.064 0.000 0.253 150 G HA3 0.398 4.397 3.960 0.064 0.000 0.253 150 G C 0.723 175.692 174.900 0.115 0.000 1.439 150 G CA -0.514 44.668 45.100 0.136 0.000 1.056 150 G HN 0.169 nan 8.290 nan 0.000 0.555 151 I N 0.519 121.143 120.570 0.089 0.000 2.493 151 I HA -0.041 4.168 4.170 0.064 0.000 0.254 151 I C 2.776 178.943 176.117 0.083 0.000 1.160 151 I CA 1.526 62.869 61.300 0.072 0.000 1.445 151 I CB -0.090 37.938 38.000 0.048 0.000 1.086 151 I HN 0.358 nan 8.210 nan 0.000 0.433 152 A N -0.673 122.206 122.820 0.098 0.000 2.119 152 A HA 0.331 4.689 4.320 0.064 0.000 0.216 152 A C 1.818 179.535 177.584 0.223 0.000 1.152 152 A CA 1.216 53.332 52.037 0.132 0.000 0.708 152 A CB -0.810 18.250 19.000 0.100 0.000 0.805 152 A HN 0.471 nan 8.150 nan 0.000 0.460 153 G N -2.022 106.886 108.800 0.180 0.000 3.054 153 G HA2 0.301 4.300 3.960 0.064 0.000 0.201 153 G HA3 0.301 4.300 3.960 0.064 0.000 0.201 153 G C 1.145 176.146 174.900 0.168 0.000 1.694 153 G CA 0.395 45.603 45.100 0.180 0.000 0.742 153 G HN 0.112 nan 8.290 nan 0.000 0.790 154 M N 0.050 119.724 119.600 0.123 0.000 2.110 154 M HA -0.180 4.339 4.480 0.064 0.000 0.257 154 M C 2.498 178.854 176.300 0.093 0.000 1.071 154 M CA 2.338 57.698 55.300 0.100 0.000 1.096 154 M CB -0.477 32.167 32.600 0.072 0.000 1.300 154 M HN 0.406 nan 8.290 nan 0.000 0.411 155 C N 0.473 119.835 119.300 0.105 0.000 2.422 155 C HA -0.035 4.464 4.460 0.064 0.000 0.279 155 C C 2.725 177.757 174.990 0.070 0.000 1.305 155 C CA 1.206 60.282 59.018 0.097 0.000 1.757 155 C CB -1.775 26.042 27.740 0.129 0.000 1.962 155 C HN 0.812 nan 8.230 nan 0.000 0.499 156 G N -0.380 108.463 108.800 0.072 0.000 2.421 156 G HA2 0.056 4.055 3.960 0.064 0.000 0.217 156 G HA3 0.056 4.055 3.960 0.064 0.000 0.217 156 G C 1.798 176.700 174.900 0.002 0.000 1.143 156 G CA 1.052 46.169 45.100 0.028 0.000 0.784 156 G HN 0.602 nan 8.290 nan 0.000 0.541 157 G N 0.129 108.969 108.800 0.066 0.000 2.403 157 G HA2 -0.155 3.844 3.960 0.064 0.000 0.216 157 G HA3 -0.155 3.844 3.960 0.064 0.000 0.216 157 G C 1.755 176.671 174.900 0.027 0.000 1.154 157 G CA 1.256 46.396 45.100 0.067 0.000 0.784 157 G HN 0.485 nan 8.290 nan 0.000 0.538 158 Q N 0.953 120.774 119.800 0.036 0.000 2.084 158 Q HA 0.130 4.508 4.340 0.064 0.000 0.202 158 Q C 2.616 178.620 176.000 0.007 0.000 0.978 158 Q CA 1.905 57.722 55.803 0.023 0.000 0.844 158 Q CB -0.640 28.116 28.738 0.031 0.000 0.898 158 Q HN 0.341 nan 8.270 nan 0.000 0.426 159 A N 0.527 123.351 122.820 0.006 0.000 1.851 159 A HA -0.186 4.172 4.320 0.064 0.000 0.216 159 A C 2.159 179.728 177.584 -0.025 0.000 1.195 159 A CA 1.712 53.745 52.037 -0.007 0.000 0.622 159 A CB -1.056 17.939 19.000 -0.008 0.000 0.831 159 A HN 0.468 nan 8.150 nan 0.000 0.444 160 L N -0.629 120.569 121.223 -0.043 0.000 2.013 160 L HA -0.257 4.121 4.340 0.064 0.000 0.212 160 L C 2.496 179.332 176.870 -0.057 0.000 1.073 160 L CA 1.858 56.661 54.840 -0.061 0.000 0.753 160 L CB -0.747 41.258 42.059 -0.090 0.000 0.890 160 L HN 0.419 nan 8.230 nan 0.000 0.432 161 D N 0.138 120.508 120.400 -0.050 0.000 2.104 161 D HA -0.179 4.500 4.640 0.064 0.000 0.194 161 D C 2.071 178.347 176.300 -0.041 0.000 0.994 161 D CA 1.297 55.265 54.000 -0.054 0.000 0.830 161 D CB 0.038 40.817 40.800 -0.035 0.000 0.959 161 D HN 0.032 nan 8.370 nan 0.000 0.452 162 L N 0.788 121.995 121.223 -0.027 0.000 2.141 162 L HA -0.076 4.303 4.340 0.064 0.000 0.209 162 L C 2.007 178.862 176.870 -0.025 0.000 1.094 162 L CA 1.338 56.164 54.840 -0.022 0.000 0.763 162 L CB -0.713 41.338 42.059 -0.013 0.000 0.908 162 L HN 0.132 nan 8.230 nan 0.000 0.437 163 D N -0.334 120.049 120.400 -0.029 0.000 2.183 163 D HA -0.081 4.598 4.640 0.064 0.000 0.203 163 D C 1.889 178.170 176.300 -0.032 0.000 0.969 163 D CA 1.049 55.032 54.000 -0.028 0.000 0.842 163 D CB 0.451 41.233 40.800 -0.030 0.000 0.957 163 D HN 0.277 nan 8.370 nan 0.000 0.484 164 A N 0.540 123.334 122.820 -0.044 0.000 2.235 164 A HA -0.016 4.343 4.320 0.064 0.000 0.208 164 A C 0.677 178.227 177.584 -0.057 0.000 1.172 164 A CA 0.040 52.046 52.037 -0.052 0.000 0.786 164 A CB -0.302 18.654 19.000 -0.075 0.000 0.804 164 A HN 0.202 nan 8.150 nan 0.000 0.479 165 E N -0.407 119.765 120.200 -0.046 0.000 2.366 165 E HA 0.340 4.729 4.350 0.064 0.000 0.266 165 E C 1.026 177.602 176.600 -0.039 0.000 1.015 165 E CA 0.421 56.791 56.400 -0.049 0.000 0.906 165 E CB 0.225 29.905 29.700 -0.033 0.000 0.979 165 E HN 0.543 nan 8.360 nan 0.000 0.443 166 G N 3.576 112.337 108.800 -0.064 0.000 2.153 166 G HA2 -0.354 3.645 3.960 0.064 0.000 0.252 166 G HA3 -0.354 3.645 3.960 0.064 0.000 0.252 166 G C 0.657 175.600 174.900 0.073 0.000 0.994 166 G CA 0.603 45.695 45.100 -0.012 0.000 0.698 166 G HN 0.564 nan 8.290 nan 0.000 0.521 167 K N -0.831 119.587 120.400 0.031 0.000 2.373 167 K HA 0.240 4.598 4.320 0.064 0.000 0.200 167 K C 0.787 177.492 176.600 0.175 0.000 1.054 167 K CA -0.001 56.345 56.287 0.098 0.000 1.065 167 K CB 0.426 32.943 32.500 0.028 0.000 0.886 167 K HN 0.522 nan 8.250 nan 0.000 0.546 168 H N -0.094 118.960 119.070 -0.027 0.000 2.591 168 H HA -0.127 4.467 4.556 0.064 0.000 0.325 168 H C -0.080 175.226 175.328 -0.036 0.000 1.096 168 H CA 0.336 56.366 56.048 -0.029 0.000 1.108 168 H CB -2.060 27.689 29.762 -0.021 0.000 1.590 168 H HN 0.081 nan 8.280 nan 0.000 0.399 169 V N -1.129 118.795 119.914 0.017 0.000 2.843 169 V HA 0.370 4.529 4.120 0.064 0.000 0.305 169 V C -1.607 174.476 176.094 -0.019 0.000 1.065 169 V CA -1.618 60.676 62.300 -0.009 0.000 1.116 169 V CB 1.011 32.807 31.823 -0.046 0.000 0.968 169 V HN 0.151 nan 8.190 nan 0.000 0.487 170 P HA 0.199 nan 4.420 nan 0.000 0.273 170 P C 0.732 178.006 177.300 -0.043 0.000 1.250 170 P CA -0.565 62.524 63.100 -0.018 0.000 0.793 170 P CB 0.503 32.199 31.700 -0.007 0.000 1.011 171 L N 1.678 122.877 121.223 -0.039 0.000 2.013 171 L HA -0.241 4.138 4.340 0.064 0.000 0.212 171 L C 1.695 178.550 176.870 -0.025 0.000 1.073 171 L CA 2.389 57.197 54.840 -0.054 0.000 0.753 171 L CB -1.380 40.677 42.059 -0.004 0.000 0.890 171 L HN 0.441 nan 8.230 nan 0.000 0.432 172 D N -0.564 119.837 120.400 0.002 0.000 2.149 172 D HA -0.204 4.475 4.640 0.064 0.000 0.198 172 D C 1.947 178.252 176.300 0.009 0.000 0.990 172 D CA 1.523 55.535 54.000 0.020 0.000 0.839 172 D CB -0.723 40.092 40.800 0.024 0.000 0.948 172 D HN 0.423 nan 8.370 nan 0.000 0.460 173 A N 0.370 123.180 122.820 -0.016 0.000 1.898 173 A HA -0.034 4.324 4.320 0.064 0.000 0.216 173 A C 2.225 179.769 177.584 -0.066 0.000 1.181 173 A CA 1.412 53.429 52.037 -0.033 0.000 0.620 173 A CB -0.880 18.096 19.000 -0.041 0.000 0.819 173 A HN 0.280 nan 8.150 nan 0.000 0.442 174 L N 0.360 121.522 121.223 -0.101 0.000 2.012 174 L HA -0.167 4.211 4.340 0.064 0.000 0.210 174 L C 2.150 178.945 176.870 -0.126 0.000 1.073 174 L CA 2.448 57.175 54.840 -0.189 0.000 0.748 174 L CB -0.735 41.176 42.059 -0.247 0.000 0.891 174 L HN 0.532 nan 8.230 nan 0.000 0.431 175 E N -0.963 119.252 120.200 0.025 0.000 2.204 175 E HA -0.247 4.142 4.350 0.064 0.000 0.194 175 E C 2.267 178.954 176.600 0.146 0.000 0.989 175 E CA 0.891 57.398 56.400 0.179 0.000 0.824 175 E CB -0.121 29.697 29.700 0.196 0.000 0.756 175 E HN 0.449 nan 8.360 nan 0.000 0.477 176 R N 0.908 121.461 120.500 0.088 0.000 2.075 176 R HA -0.091 4.287 4.340 0.064 0.000 0.232 176 R C 2.290 178.690 176.300 0.167 0.000 1.126 176 R CA 0.899 57.087 56.100 0.147 0.000 0.963 176 R CB -0.114 30.241 30.300 0.091 0.000 0.858 176 R HN 0.099 nan 8.270 nan 0.000 0.435 177 I N 0.318 120.886 120.570 -0.002 0.000 2.118 177 I HA -0.363 3.845 4.170 0.064 0.000 0.241 177 I C 2.243 178.364 176.117 0.007 0.000 1.070 177 I CA 1.445 62.705 61.300 -0.068 0.000 1.327 177 I CB -0.500 37.357 38.000 -0.239 0.000 1.034 177 I HN 0.342 nan 8.210 nan 0.000 0.405 178 H N 0.229 119.364 119.070 0.108 0.000 2.353 178 H HA -0.150 4.444 4.556 0.062 0.000 0.300 178 H C 2.291 177.684 175.328 0.109 0.000 1.090 178 H CA 1.440 57.557 56.048 0.116 0.000 1.327 178 H CB -0.498 29.353 29.762 0.147 0.000 1.383 178 H HN 0.301 nan 8.280 nan 0.000 0.508 179 R N 0.255 120.891 120.500 0.226 0.000 2.103 179 R HA -0.187 4.191 4.340 0.064 0.000 0.242 179 R C 1.876 178.174 176.300 -0.004 0.000 1.142 179 R CA 1.850 58.002 56.100 0.088 0.000 0.960 179 R CB -0.066 30.256 30.300 0.036 0.000 0.858 179 R HN 0.404 nan 8.270 nan 0.000 0.439 180 H N -0.613 118.499 119.070 0.071 0.000 2.355 180 H HA 0.047 4.648 4.556 0.074 0.000 0.303 180 H C 1.969 177.333 175.328 0.060 0.000 1.061 180 H CA 1.531 57.612 56.048 0.055 0.000 1.368 180 H CB 0.007 29.791 29.762 0.037 0.000 1.412 180 H HN 0.123 nan 8.280 nan 0.000 0.523 181 K N 0.123 120.639 120.400 0.193 0.000 2.063 181 K HA -0.143 4.215 4.320 0.064 0.000 0.208 181 K C 1.422 178.090 176.600 0.114 0.000 1.048 181 K CA 2.142 58.509 56.287 0.134 0.000 0.928 181 K CB 0.133 32.706 32.500 0.121 0.000 0.713 181 K HN 0.526 nan 8.250 nan 0.000 0.442 182 T N -4.883 109.746 114.554 0.125 0.000 2.989 182 T HA 0.184 4.572 4.350 0.064 0.000 0.250 182 T C 1.945 176.680 174.700 0.058 0.000 0.981 182 T CA 0.228 62.377 62.100 0.082 0.000 0.980 182 T CB 0.057 68.971 68.868 0.078 0.000 1.133 182 T HN 0.200 nan 8.240 nan 0.000 0.489 183 G N 1.909 110.752 108.800 0.071 0.000 2.476 183 G HA2 -0.033 3.965 3.960 0.064 0.000 0.218 183 G HA3 -0.033 3.965 3.960 0.064 0.000 0.218 183 G C 1.838 176.746 174.900 0.014 0.000 1.164 183 G CA 1.115 46.239 45.100 0.041 0.000 0.768 183 G HN 0.726 nan 8.290 nan 0.000 0.560 184 A N 0.190 123.010 122.820 0.000 0.000 1.908 184 A HA 0.028 4.386 4.320 0.064 0.000 0.218 184 A C 2.365 179.960 177.584 0.018 0.000 1.181 184 A CA 1.776 53.811 52.037 -0.004 0.000 0.627 184 A CB -0.421 18.580 19.000 0.003 0.000 0.818 184 A HN 0.442 nan 8.150 nan 0.000 0.445 185 L N -0.507 120.731 121.223 0.024 0.000 2.179 185 L HA 0.080 4.458 4.340 0.064 0.000 0.208 185 L C 2.128 179.000 176.870 0.003 0.000 1.096 185 L CA 1.228 56.077 54.840 0.016 0.000 0.779 185 L CB -0.315 41.754 42.059 0.015 0.000 0.922 185 L HN 0.419 nan 8.230 nan 0.000 0.443 186 I N -0.856 119.719 120.570 0.008 0.000 2.252 186 I HA -0.271 3.937 4.170 0.064 0.000 0.245 186 I C 2.662 178.810 176.117 0.053 0.000 1.102 186 I CA 1.123 62.439 61.300 0.027 0.000 1.385 186 I CB -0.272 37.755 38.000 0.045 0.000 1.064 186 I HN 0.257 nan 8.210 nan 0.000 0.414 187 R N 1.162 121.688 120.500 0.044 0.000 2.096 187 R HA -0.174 4.205 4.340 0.064 0.000 0.235 187 R C 2.341 178.664 176.300 0.039 0.000 1.127 187 R CA 1.519 57.648 56.100 0.049 0.000 0.968 187 R CB -0.206 30.112 30.300 0.030 0.000 0.861 187 R HN 0.352 nan 8.270 nan 0.000 0.440 188 A N 0.711 123.545 122.820 0.024 0.000 1.902 188 A HA -0.108 4.251 4.320 0.064 0.000 0.217 188 A C 2.347 179.931 177.584 -0.000 0.000 1.181 188 A CA 1.626 53.670 52.037 0.012 0.000 0.623 188 A CB -0.750 18.255 19.000 0.010 0.000 0.818 188 A HN 0.532 nan 8.150 nan 0.000 0.443 189 A N -0.546 122.275 122.820 0.002 0.000 1.883 189 A HA -0.043 4.315 4.320 0.064 0.000 0.217 189 A C 2.247 179.831 177.584 -0.001 0.000 1.186 189 A CA 1.933 53.962 52.037 -0.013 0.000 0.624 189 A CB -0.971 18.029 19.000 -0.001 0.000 0.822 189 A HN 0.404 nan 8.150 nan 0.000 0.444 190 V N -0.114 119.827 119.914 0.045 0.000 2.358 190 V HA -0.250 3.909 4.120 0.064 0.000 0.246 190 V C 2.636 178.753 176.094 0.039 0.000 1.047 190 V CA 2.198 64.538 62.300 0.066 0.000 1.035 190 V CB -0.812 31.092 31.823 0.134 0.000 0.658 190 V HN 0.522 nan 8.190 nan 0.000 0.452 191 R N -0.589 119.926 120.500 0.026 0.000 2.096 191 R HA -0.142 4.237 4.340 0.064 0.000 0.235 191 R C 2.166 178.452 176.300 -0.024 0.000 1.127 191 R CA 1.221 57.323 56.100 0.002 0.000 0.968 191 R CB -0.452 29.850 30.300 0.005 0.000 0.861 191 R HN 0.311 nan 8.270 nan 0.000 0.440 192 L N -0.247 120.958 121.223 -0.031 0.000 2.093 192 L HA -0.050 4.328 4.340 0.064 0.000 0.208 192 L C 2.404 179.236 176.870 -0.064 0.000 1.085 192 L CA 1.886 56.695 54.840 -0.053 0.000 0.755 192 L CB -1.139 40.879 42.059 -0.068 0.000 0.904 192 L HN 0.270 nan 8.230 nan 0.000 0.435 193 G N -1.269 107.498 108.800 -0.055 0.000 2.402 193 G HA2 -0.182 3.816 3.960 0.064 0.000 0.216 193 G HA3 -0.182 3.816 3.960 0.064 0.000 0.216 193 G C 1.667 176.562 174.900 -0.007 0.000 1.162 193 G CA 0.791 45.866 45.100 -0.042 0.000 0.777 193 G HN 0.486 nan 8.290 nan 0.000 0.539 194 A N 0.342 123.145 122.820 -0.029 0.000 1.930 194 A HA 0.255 4.613 4.320 0.064 0.000 0.215 194 A C 2.379 179.801 177.584 -0.270 0.000 1.176 194 A CA 0.816 52.727 52.037 -0.211 0.000 0.632 194 A CB -0.302 18.587 19.000 -0.185 0.000 0.819 194 A HN 0.323 nan 8.150 nan 0.000 0.445 195 L N -0.499 120.635 121.223 -0.149 0.000 2.131 195 L HA -0.142 4.236 4.340 0.064 0.000 0.210 195 L C 2.826 179.632 176.870 -0.107 0.000 1.092 195 L CA 1.264 56.031 54.840 -0.122 0.000 0.759 195 L CB -0.383 41.632 42.059 -0.074 0.000 0.903 195 L HN 0.483 nan 8.230 nan 0.000 0.435 196 S N 0.066 115.712 115.700 -0.090 0.000 2.383 196 S HA -0.209 4.300 4.470 0.064 0.000 0.229 196 S C 1.984 176.550 174.600 -0.058 0.000 1.030 196 S CA 1.382 59.546 58.200 -0.060 0.000 1.002 196 S CB -0.076 63.097 63.200 -0.046 0.000 0.829 196 S HN 0.468 nan 8.310 nan 0.000 0.467 197 A N 0.030 122.790 122.820 -0.101 0.000 2.206 197 A HA 0.517 4.875 4.320 0.064 0.000 0.211 197 A C 1.458 178.968 177.584 -0.124 0.000 1.158 197 A CA 1.105 53.083 52.037 -0.098 0.000 0.761 197 A CB -1.228 17.680 19.000 -0.155 0.000 0.801 197 A HN 1.319 nan 8.150 nan 0.000 0.473 198 G N -0.341 108.377 108.800 -0.136 0.000 2.512 198 G HA2 -0.279 3.719 3.960 0.064 0.000 0.240 198 G HA3 -0.279 3.719 3.960 0.064 0.000 0.240 198 G C 0.352 175.168 174.900 -0.139 0.000 1.246 198 G CA 0.219 45.254 45.100 -0.107 0.000 0.919 198 G HN 0.151 nan 8.290 nan 0.000 0.577 199 D N 0.264 120.606 120.400 -0.095 0.000 2.158 199 D HA -0.103 4.575 4.640 0.064 0.000 0.197 199 D C 2.199 178.431 176.300 -0.113 0.000 0.995 199 D CA 1.664 55.612 54.000 -0.087 0.000 0.846 199 D CB -0.159 40.612 40.800 -0.049 0.000 0.941 199 D HN 0.545 nan 8.370 nan 0.000 0.456 200 K N 0.488 120.816 120.400 -0.121 0.000 2.032 200 K HA -0.118 4.240 4.320 0.064 0.000 0.209 200 K C 2.135 178.531 176.600 -0.339 0.000 1.048 200 K CA 1.692 57.910 56.287 -0.115 0.000 0.927 200 K CB -0.333 32.161 32.500 -0.010 0.000 0.712 200 K HN 0.117 nan 8.250 nan 0.000 0.441 201 G N 0.687 109.069 108.800 -0.697 0.000 2.403 201 G HA2 -0.236 3.763 3.960 0.064 0.000 0.216 201 G HA3 -0.236 3.763 3.960 0.064 0.000 0.216 201 G C 1.548 176.136 174.900 -0.520 0.000 1.154 201 G CA 0.463 44.830 45.100 -1.221 0.000 0.784 201 G HN 0.306 nan 8.290 nan 0.000 0.538 202 R N 0.279 120.598 120.500 -0.302 0.000 2.120 202 R HA 0.023 4.401 4.340 0.064 0.000 0.234 202 R C 2.567 178.807 176.300 -0.101 0.000 1.123 202 R CA 0.835 56.840 56.100 -0.159 0.000 0.975 202 R CB -0.155 30.077 30.300 -0.113 0.000 0.866 202 R HN 0.249 nan 8.270 nan 0.000 0.446 203 R N -0.759 119.684 120.500 -0.095 0.000 2.193 203 R HA 0.024 4.403 4.340 0.064 0.000 0.213 203 R C 1.827 178.129 176.300 0.005 0.000 1.055 203 R CA 0.918 56.999 56.100 -0.032 0.000 0.995 203 R CB 0.109 30.402 30.300 -0.012 0.000 0.893 203 R HN 0.168 nan 8.270 nan 0.000 0.459 204 A N 0.727 123.555 122.820 0.014 0.000 2.218 204 A HA 0.068 4.427 4.320 0.064 0.000 0.209 204 A C 1.937 179.564 177.584 0.072 0.000 1.168 204 A CA 0.150 52.246 52.037 0.098 0.000 0.804 204 A CB -0.163 19.011 19.000 0.290 0.000 0.834 204 A HN 0.135 nan 8.150 nan 0.000 0.482 205 L N -0.119 121.117 121.223 0.022 0.000 1.997 205 L HA -0.186 4.193 4.340 0.064 0.000 0.216 205 L C -0.431 176.463 176.870 0.040 0.000 1.074 205 L CA 1.924 56.779 54.840 0.024 0.000 0.763 205 L CB -1.650 40.406 42.059 -0.006 0.000 0.890 205 L HN 0.232 nan 8.230 nan 0.000 0.434 206 P HA -0.135 nan 4.420 nan 0.000 0.216 206 P C 1.866 179.197 177.300 0.052 0.000 1.150 206 P CA 1.173 64.296 63.100 0.037 0.000 0.837 206 P CB 0.069 31.786 31.700 0.029 0.000 0.786 207 V N -0.856 119.094 119.914 0.060 0.000 2.407 207 V HA -0.148 4.010 4.120 0.064 0.000 0.245 207 V C 2.432 178.587 176.094 0.101 0.000 1.041 207 V CA 1.329 63.671 62.300 0.071 0.000 1.040 207 V CB -1.170 30.690 31.823 0.061 0.000 0.671 207 V HN 0.043 nan 8.190 nan 0.000 0.455 208 L N -0.016 121.269 121.223 0.102 0.000 2.083 208 L HA -0.196 4.183 4.340 0.064 0.000 0.209 208 L C 2.354 179.324 176.870 0.167 0.000 1.083 208 L CA 1.449 56.368 54.840 0.133 0.000 0.752 208 L CB -0.704 41.426 42.059 0.118 0.000 0.899 208 L HN 0.356 nan 8.230 nan 0.000 0.433 209 D N 0.031 120.497 120.400 0.111 0.000 2.117 209 D HA -0.201 4.478 4.640 0.064 0.000 0.197 209 D C 2.116 178.470 176.300 0.090 0.000 0.987 209 D CA 1.169 55.222 54.000 0.088 0.000 0.829 209 D CB 0.000 40.832 40.800 0.053 0.000 0.961 209 D HN 0.202 nan 8.370 nan 0.000 0.460 210 K N -0.468 119.988 120.400 0.092 0.000 2.026 210 K HA -0.200 4.158 4.320 0.064 0.000 0.208 210 K C 2.284 178.940 176.600 0.094 0.000 1.048 210 K CA 0.932 57.265 56.287 0.076 0.000 0.929 210 K CB -0.296 32.247 32.500 0.071 0.000 0.713 210 K HN 0.104 nan 8.250 nan 0.000 0.439 211 Y N 0.745 121.059 120.300 0.024 0.000 2.114 211 Y HA -0.305 4.259 4.550 0.023 0.000 0.282 211 Y C 1.946 177.867 175.900 0.035 0.000 1.165 211 Y CA 1.940 60.055 58.100 0.025 0.000 1.148 211 Y CB -0.545 37.936 38.460 0.034 0.000 0.972 211 Y HN 0.159 nan 8.280 nan 0.000 0.504 212 A N 0.432 123.337 122.820 0.141 0.000 1.877 212 A HA -0.185 4.173 4.320 0.064 0.000 0.216 212 A C 2.104 179.672 177.584 -0.026 0.000 1.186 212 A CA 1.909 53.981 52.037 0.059 0.000 0.620 212 A CB -0.672 18.420 19.000 0.154 0.000 0.822 212 A HN 0.579 nan 8.150 nan 0.000 0.443 213 E N 0.242 120.438 120.200 -0.005 0.000 2.106 213 E HA -0.100 4.289 4.350 0.064 0.000 0.192 213 E C 2.364 178.938 176.600 -0.043 0.000 0.984 213 E CA 1.308 57.703 56.400 -0.008 0.000 0.806 213 E CB -0.427 29.275 29.700 0.003 0.000 0.750 213 E HN 0.575 nan 8.360 nan 0.000 0.458 214 S N 1.339 116.984 115.700 -0.092 0.000 2.356 214 S HA -0.134 4.374 4.470 0.064 0.000 0.223 214 S C 2.276 176.752 174.600 -0.207 0.000 1.032 214 S CA 1.339 59.458 58.200 -0.134 0.000 1.005 214 S CB -0.372 62.743 63.200 -0.143 0.000 0.867 214 S HN 0.428 nan 8.310 nan 0.000 0.449 215 I N 0.226 120.605 120.570 -0.318 0.000 2.394 215 I HA 0.088 4.297 4.170 0.064 0.000 0.251 215 I C 2.280 178.333 176.117 -0.107 0.000 1.136 215 I CA 1.304 62.388 61.300 -0.359 0.000 1.425 215 I CB -1.036 36.667 38.000 -0.495 0.000 1.079 215 I HN 0.231 nan 8.210 nan 0.000 0.425 216 G N 2.169 110.986 108.800 0.027 0.000 2.433 216 G HA2 -0.145 3.853 3.960 0.064 0.000 0.216 216 G HA3 -0.145 3.853 3.960 0.064 0.000 0.216 216 G C 1.691 176.645 174.900 0.091 0.000 1.186 216 G CA 1.007 46.196 45.100 0.149 0.000 0.779 216 G HN 0.407 nan 8.290 nan 0.000 0.543 217 L N 0.626 121.851 121.223 0.003 0.000 2.046 217 L HA -0.064 4.314 4.340 0.064 0.000 0.208 217 L C 3.456 180.232 176.870 -0.157 0.000 1.077 217 L CA 0.999 55.813 54.840 -0.045 0.000 0.747 217 L CB -0.476 41.569 42.059 -0.024 0.000 0.896 217 L HN 0.332 nan 8.230 nan 0.000 0.432 218 A N -0.086 122.617 122.820 -0.196 0.000 1.908 218 A HA -0.241 4.117 4.320 0.064 0.000 0.218 218 A C 2.086 179.521 177.584 -0.248 0.000 1.181 218 A CA 1.544 53.413 52.037 -0.280 0.000 0.627 218 A CB -0.885 17.909 19.000 -0.343 0.000 0.818 218 A HN 0.319 nan 8.150 nan 0.000 0.445 219 F N -0.653 119.207 119.950 -0.151 0.000 2.095 219 F HA -0.249 4.314 4.527 0.059 0.000 0.298 219 F C 2.752 178.473 175.800 -0.132 0.000 1.104 219 F CA 1.794 59.726 58.000 -0.114 0.000 1.232 219 F CB -0.208 38.752 39.000 -0.068 0.000 0.987 219 F HN 0.276 nan 8.300 nan 0.000 0.475 220 Q N 0.574 120.396 119.800 0.036 0.000 2.084 220 Q HA -0.141 4.238 4.340 0.064 0.000 0.202 220 Q C 2.068 178.000 176.000 -0.112 0.000 0.978 220 Q CA 1.788 57.532 55.803 -0.099 0.000 0.844 220 Q CB -0.570 27.971 28.738 -0.329 0.000 0.898 220 Q HN 0.262 nan 8.270 nan 0.000 0.426 221 V N 0.774 120.519 119.914 -0.281 0.000 2.287 221 V HA -0.300 3.858 4.120 0.064 0.000 0.248 221 V C 2.403 178.407 176.094 -0.149 0.000 1.053 221 V CA 2.109 64.181 62.300 -0.379 0.000 1.027 221 V CB -0.712 30.739 31.823 -0.619 0.000 0.646 221 V HN 0.436 nan 8.190 nan 0.000 0.447 222 Q N -0.345 119.377 119.800 -0.129 0.000 2.084 222 Q HA -0.218 4.161 4.340 0.064 0.000 0.202 222 Q C 2.104 178.091 176.000 -0.022 0.000 0.978 222 Q CA 1.718 57.473 55.803 -0.081 0.000 0.844 222 Q CB -0.604 28.074 28.738 -0.099 0.000 0.898 222 Q HN 0.642 nan 8.270 nan 0.000 0.426 223 D N 1.050 121.458 120.400 0.013 0.000 2.116 223 D HA -0.152 4.527 4.640 0.064 0.000 0.193 223 D C 1.489 177.810 176.300 0.036 0.000 0.998 223 D CA 1.230 55.251 54.000 0.035 0.000 0.836 223 D CB -0.238 40.589 40.800 0.045 0.000 0.951 223 D HN 0.208 nan 8.370 nan 0.000 0.449 224 D N 0.089 120.519 120.400 0.050 0.000 2.117 224 D HA -0.088 4.590 4.640 0.064 0.000 0.197 224 D C 2.261 178.593 176.300 0.053 0.000 0.987 224 D CA 0.420 54.467 54.000 0.078 0.000 0.829 224 D CB -0.306 40.588 40.800 0.157 0.000 0.961 224 D HN 0.272 nan 8.370 nan 0.000 0.460 225 I N 0.164 120.751 120.570 0.028 0.000 2.226 225 I HA -0.215 3.993 4.170 0.064 0.000 0.245 225 I C 2.215 178.337 176.117 0.007 0.000 1.100 225 I CA 0.453 61.760 61.300 0.011 0.000 1.374 225 I CB -0.077 37.913 38.000 -0.017 0.000 1.057 225 I HN 0.021 nan 8.210 nan 0.000 0.413 226 L N 0.698 121.924 121.223 0.005 0.000 2.201 226 L HA -0.197 4.182 4.340 0.064 0.000 0.212 226 L C 1.827 178.706 176.870 0.015 0.000 1.105 226 L CA 1.909 56.752 54.840 0.005 0.000 0.775 226 L CB -0.732 41.330 42.059 0.006 0.000 0.913 226 L HN 0.165 nan 8.230 nan 0.000 0.440 227 D N -0.731 119.684 120.400 0.024 0.000 2.144 227 D HA -0.127 4.551 4.640 0.064 0.000 0.200 227 D C 2.227 178.541 176.300 0.024 0.000 0.978 227 D CA 1.826 55.842 54.000 0.027 0.000 0.833 227 D CB -0.115 40.706 40.800 0.036 0.000 0.961 227 D HN 0.456 nan 8.370 nan 0.000 0.470 228 V N -1.807 118.121 119.914 0.024 0.000 3.174 228 V HA 0.108 4.267 4.120 0.064 0.000 0.254 228 V C 1.132 177.235 176.094 0.015 0.000 1.120 228 V CA 0.117 62.429 62.300 0.021 0.000 1.114 228 V CB -0.063 31.775 31.823 0.025 0.000 0.756 228 V HN -0.173 nan 8.190 nan 0.000 0.467 248 S N 1.083 116.684 115.700 -0.165 0.000 2.584 248 S HA 0.536 5.045 4.470 0.064 0.000 0.273 248 S C -0.123 174.429 174.600 -0.079 0.000 1.311 248 S CA -0.360 57.778 58.200 -0.103 0.000 1.034 248 S CB 1.038 64.180 63.200 -0.097 0.000 0.939 248 S HN 0.612 nan 8.310 nan 0.000 0.513 249 T N -0.658 113.861 114.554 -0.058 0.000 2.816 249 T HA 0.485 4.873 4.350 0.064 0.000 0.299 249 T C 0.223 174.892 174.700 -0.050 0.000 1.230 249 T CA -0.726 61.364 62.100 -0.017 0.000 1.007 249 T CB 0.246 69.146 68.868 0.053 0.000 1.289 249 T HN 0.346 nan 8.240 nan 0.000 0.508 250 Y N 0.938 121.275 120.300 0.062 0.000 2.097 250 Y HA 0.052 4.640 4.550 0.063 0.000 0.282 250 Y C -0.676 175.240 175.900 0.027 0.000 1.152 250 Y CA 1.901 60.026 58.100 0.041 0.000 1.136 250 Y CB -1.905 36.569 38.460 0.023 0.000 0.975 250 Y HN 0.518 nan 8.280 nan 0.000 0.498 251 P HA -0.172 nan 4.420 nan 0.000 0.217 251 P C 1.316 178.656 177.300 0.067 0.000 1.150 251 P CA 2.251 65.410 63.100 0.098 0.000 0.832 251 P CB -0.159 31.586 31.700 0.076 0.000 0.787 252 A N -0.970 121.882 122.820 0.054 0.000 1.969 252 A HA -0.117 4.241 4.320 0.064 0.000 0.218 252 A C 2.153 179.760 177.584 0.037 0.000 1.169 252 A CA 1.338 53.399 52.037 0.040 0.000 0.635 252 A CB -1.463 17.555 19.000 0.030 0.000 0.810 252 A HN 0.134 nan 8.150 nan 0.000 0.445 253 L N -1.499 119.741 121.223 0.028 0.000 2.202 253 L HA 0.076 4.454 4.340 0.064 0.000 0.205 253 L C 2.150 179.042 176.870 0.038 0.000 1.083 253 L CA 0.635 55.488 54.840 0.021 0.000 0.790 253 L CB -0.176 41.874 42.059 -0.016 0.000 0.942 253 L HN 0.315 nan 8.230 nan 0.000 0.452 254 L N -1.224 120.034 121.223 0.059 0.000 2.470 254 L HA 0.388 4.766 4.340 0.064 0.000 0.219 254 L C 0.812 177.712 176.870 0.050 0.000 1.071 254 L CA 0.251 55.129 54.840 0.064 0.000 0.850 254 L CB 0.044 42.163 42.059 0.100 0.000 1.040 254 L HN 0.298 nan 8.230 nan 0.000 0.475 255 G N -0.297 108.534 108.800 0.051 0.000 2.663 255 G HA2 -0.190 3.809 3.960 0.064 0.000 0.686 255 G HA3 -0.190 3.809 3.960 0.064 0.000 0.686 255 G C 0.156 175.080 174.900 0.039 0.000 1.246 255 G CA -0.416 44.707 45.100 0.038 0.000 0.795 255 G HN -0.026 nan 8.290 nan 0.000 0.627 256 L N -0.054 121.187 121.223 0.029 0.000 2.013 256 L HA -0.145 4.233 4.340 0.064 0.000 0.212 256 L C 2.904 179.782 176.870 0.013 0.000 1.073 256 L CA 2.551 57.405 54.840 0.022 0.000 0.753 256 L CB -0.234 41.833 42.059 0.014 0.000 0.890 256 L HN 0.846 nan 8.230 nan 0.000 0.432 257 E N -0.370 119.836 120.200 0.010 0.000 2.077 257 E HA -0.230 4.158 4.350 0.064 0.000 0.193 257 E C 2.184 178.785 176.600 0.002 0.000 0.989 257 E CA 1.334 57.735 56.400 0.002 0.000 0.800 257 E CB -0.018 29.683 29.700 0.002 0.000 0.746 257 E HN 0.309 nan 8.360 nan 0.000 0.452 258 Q N -0.511 119.297 119.800 0.014 0.000 2.230 258 Q HA 0.029 4.408 4.340 0.064 0.000 0.202 258 Q C 2.011 178.023 176.000 0.020 0.000 0.963 258 Q CA 1.193 57.007 55.803 0.018 0.000 0.866 258 Q CB -0.225 28.532 28.738 0.031 0.000 0.931 258 Q HN 0.372 nan 8.270 nan 0.000 0.452 259 A N 1.095 123.932 122.820 0.030 0.000 1.898 259 A HA -0.151 4.207 4.320 0.064 0.000 0.216 259 A C 2.146 179.702 177.584 -0.046 0.000 1.181 259 A CA 0.962 53.013 52.037 0.023 0.000 0.620 259 A CB -0.324 18.714 19.000 0.064 0.000 0.819 259 A HN 0.225 nan 8.150 nan 0.000 0.442 260 R N -0.506 119.972 120.500 -0.037 0.000 2.081 260 R HA -0.158 4.221 4.340 0.064 0.000 0.235 260 R C 2.269 178.530 176.300 -0.065 0.000 1.131 260 R CA 1.634 57.700 56.100 -0.058 0.000 0.960 260 R CB -0.244 30.030 30.300 -0.043 0.000 0.856 260 R HN 0.453 nan 8.270 nan 0.000 0.436 261 K N 1.613 121.987 120.400 -0.044 0.000 2.057 261 K HA -0.195 4.164 4.320 0.064 0.000 0.207 261 K C 1.901 178.467 176.600 -0.058 0.000 1.049 261 K CA 1.668 57.930 56.287 -0.042 0.000 0.931 261 K CB -0.142 32.345 32.500 -0.021 0.000 0.714 261 K HN -0.181 nan 8.250 nan 0.000 0.440 262 K N 0.444 120.806 120.400 -0.063 0.000 2.020 262 K HA -0.055 4.303 4.320 0.064 0.000 0.212 262 K C 1.882 178.392 176.600 -0.149 0.000 1.050 262 K CA 1.905 58.137 56.287 -0.093 0.000 0.929 262 K CB -0.952 31.487 32.500 -0.102 0.000 0.714 262 K HN 0.225 nan 8.250 nan 0.000 0.443 263 A N 0.498 123.208 122.820 -0.183 0.000 1.940 263 A HA -0.195 4.164 4.320 0.064 0.000 0.219 263 A C 2.270 179.757 177.584 -0.162 0.000 1.176 263 A CA 1.959 53.874 52.037 -0.203 0.000 0.631 263 A CB -0.578 18.301 19.000 -0.201 0.000 0.814 263 A HN 0.405 nan 8.150 nan 0.000 0.446 264 R N -0.507 119.919 120.500 -0.123 0.000 2.066 264 R HA -0.135 4.243 4.340 0.064 0.000 0.232 264 R C 1.535 177.782 176.300 -0.088 0.000 1.131 264 R CA 1.628 57.668 56.100 -0.101 0.000 0.955 264 R CB -0.281 29.973 30.300 -0.077 0.000 0.851 264 R HN 0.442 nan 8.270 nan 0.000 0.432 265 D N 0.523 120.877 120.400 -0.077 0.000 2.123 265 D HA -0.182 4.497 4.640 0.064 0.000 0.196 265 D C 1.892 178.149 176.300 -0.072 0.000 0.992 265 D CA 1.180 55.144 54.000 -0.061 0.000 0.833 265 D CB -0.118 40.655 40.800 -0.046 0.000 0.954 265 D HN 0.273 nan 8.370 nan 0.000 0.455 266 L N 0.260 121.422 121.223 -0.102 0.000 2.109 266 L HA -0.098 4.280 4.340 0.064 0.000 0.207 266 L C 2.273 179.064 176.870 -0.131 0.000 1.086 266 L CA 0.391 55.161 54.840 -0.116 0.000 0.760 266 L CB -0.100 41.865 42.059 -0.156 0.000 0.910 266 L HN 0.043 nan 8.230 nan 0.000 0.437 267 I N -0.242 120.243 120.570 -0.142 0.000 2.439 267 I HA -0.215 3.994 4.170 0.064 0.000 0.251 267 I C 2.018 178.085 176.117 -0.083 0.000 1.139 267 I CA 1.239 62.454 61.300 -0.141 0.000 1.438 267 I CB -0.988 36.918 38.000 -0.157 0.000 1.085 267 I HN 0.251 nan 8.210 nan 0.000 0.427 268 D N 1.189 121.549 120.400 -0.067 0.000 2.117 268 D HA -0.180 4.499 4.640 0.064 0.000 0.197 268 D C 1.731 178.017 176.300 -0.023 0.000 0.987 268 D CA 1.200 55.177 54.000 -0.038 0.000 0.829 268 D CB -0.173 40.607 40.800 -0.035 0.000 0.961 268 D HN 0.275 nan 8.370 nan 0.000 0.460 269 D N 0.346 120.727 120.400 -0.033 0.000 2.117 269 D HA -0.102 4.576 4.640 0.064 0.000 0.197 269 D C 2.004 178.306 176.300 0.003 0.000 0.987 269 D CA 1.252 55.242 54.000 -0.016 0.000 0.829 269 D CB -0.303 40.480 40.800 -0.028 0.000 0.961 269 D HN 0.152 nan 8.370 nan 0.000 0.460 270 A N 1.101 123.905 122.820 -0.026 0.000 1.902 270 A HA -0.182 4.177 4.320 0.064 0.000 0.217 270 A C 2.172 179.849 177.584 0.154 0.000 1.181 270 A CA 1.222 53.272 52.037 0.021 0.000 0.623 270 A CB -0.406 18.497 19.000 -0.160 0.000 0.818 270 A HN 0.132 nan 8.150 nan 0.000 0.443 271 R N -0.892 119.653 120.500 0.075 0.000 2.115 271 R HA -0.099 4.280 4.340 0.064 0.000 0.230 271 R C 2.289 178.622 176.300 0.055 0.000 1.111 271 R CA 1.199 57.340 56.100 0.069 0.000 0.976 271 R CB -0.263 30.052 30.300 0.025 0.000 0.870 271 R HN 0.509 nan 8.270 nan 0.000 0.445 272 Q N 0.450 120.275 119.800 0.043 0.000 2.084 272 Q HA -0.076 4.302 4.340 0.064 0.000 0.202 272 Q C 2.188 178.216 176.000 0.048 0.000 0.978 272 Q CA 1.737 57.560 55.803 0.034 0.000 0.844 272 Q CB -0.339 28.414 28.738 0.024 0.000 0.898 272 Q HN 0.334 nan 8.270 nan 0.000 0.426 273 A N 1.057 123.924 122.820 0.078 0.000 1.858 273 A HA -0.150 4.208 4.320 0.064 0.000 0.216 273 A C 2.264 179.887 177.584 0.065 0.000 1.190 273 A CA 1.251 53.343 52.037 0.093 0.000 0.617 273 A CB -0.862 18.235 19.000 0.162 0.000 0.827 273 A HN 0.337 nan 8.150 nan 0.000 0.443 274 L N -0.431 120.834 121.223 0.071 0.000 2.127 274 L HA -0.233 4.146 4.340 0.064 0.000 0.211 274 L C 2.629 179.494 176.870 -0.009 0.000 1.089 274 L CA 1.896 56.732 54.840 -0.008 0.000 0.757 274 L CB -0.503 41.551 42.059 -0.008 0.000 0.899 274 L HN 0.544 nan 8.230 nan 0.000 0.434 275 K N 0.399 120.805 120.400 0.011 0.000 2.063 275 K HA -0.231 4.128 4.320 0.064 0.000 0.208 275 K C 2.049 178.650 176.600 0.002 0.000 1.048 275 K CA 1.543 57.833 56.287 0.004 0.000 0.928 275 K CB -0.021 32.485 32.500 0.010 0.000 0.713 275 K HN 0.417 nan 8.250 nan 0.000 0.442 276 Q N 0.360 120.167 119.800 0.010 0.000 2.170 276 Q HA -0.121 4.257 4.340 0.064 0.000 0.203 276 Q C 2.248 178.251 176.000 0.005 0.000 0.976 276 Q CA 1.296 57.106 55.803 0.012 0.000 0.858 276 Q CB -0.054 28.698 28.738 0.023 0.000 0.907 276 Q HN 0.364 nan 8.270 nan 0.000 0.433 277 L N 0.061 121.279 121.223 -0.007 0.000 2.109 277 L HA -0.088 4.291 4.340 0.064 0.000 0.207 277 L C 2.516 179.362 176.870 -0.040 0.000 1.086 277 L CA 0.775 55.600 54.840 -0.025 0.000 0.760 277 L CB -0.571 41.451 42.059 -0.062 0.000 0.910 277 L HN 0.169 nan 8.230 nan 0.000 0.437 278 A N 0.060 122.856 122.820 -0.040 0.000 1.972 278 A HA -0.202 4.157 4.320 0.064 0.000 0.219 278 A C 2.071 179.641 177.584 -0.023 0.000 1.169 278 A CA 1.464 53.478 52.037 -0.038 0.000 0.635 278 A CB -0.398 18.583 19.000 -0.031 0.000 0.810 278 A HN 0.463 nan 8.150 nan 0.000 0.446 279 E N -0.469 119.723 120.200 -0.013 0.000 2.478 279 E HA -0.103 4.286 4.350 0.064 0.000 0.198 279 E C 0.972 177.571 176.600 -0.001 0.000 1.046 279 E CA 0.566 56.964 56.400 -0.005 0.000 0.870 279 E CB -0.021 29.680 29.700 0.001 0.000 0.818 279 E HN 0.735 nan 8.360 nan 0.000 0.527 280 Q N -0.208 119.590 119.800 -0.002 0.000 2.189 280 Q HA 0.173 4.552 4.340 0.064 0.000 0.221 280 Q C -0.230 175.767 176.000 -0.004 0.000 0.848 280 Q CA -0.159 55.649 55.803 0.007 0.000 1.007 280 Q CB 0.894 29.648 28.738 0.025 0.000 1.116 280 Q HN -0.011 nan 8.270 nan 0.000 0.481 281 S N 0.434 116.124 115.700 -0.017 0.000 3.587 281 S HA -0.163 4.346 4.470 0.064 0.000 0.337 281 S C -0.063 174.505 174.600 -0.052 0.000 1.119 281 S CA 0.453 58.637 58.200 -0.027 0.000 0.976 281 S CB -1.466 61.726 63.200 -0.014 0.000 0.922 281 S HN 0.424 nan 8.310 nan 0.000 0.503 282 L N 1.198 122.373 121.223 -0.080 0.000 2.322 282 L HA 0.476 4.854 4.340 0.064 0.000 0.279 282 L C 0.494 177.284 176.870 -0.134 0.000 1.036 282 L CA -0.771 53.979 54.840 -0.150 0.000 0.807 282 L CB 0.692 42.614 42.059 -0.228 0.000 1.226 282 L HN 0.053 nan 8.230 nan 0.000 0.433 283 D N 1.404 121.717 120.400 -0.146 0.000 2.374 283 D HA 0.021 4.699 4.640 0.064 0.000 0.240 283 D C 0.968 177.195 176.300 -0.122 0.000 1.229 283 D CA -0.159 53.777 54.000 -0.107 0.000 0.895 283 D CB 1.026 41.775 40.800 -0.085 0.000 1.046 283 D HN 0.623 nan 8.370 nan 0.000 0.498 284 T N -0.371 114.122 114.554 -0.102 0.000 3.144 284 T HA -0.041 4.347 4.350 0.064 0.000 0.249 284 T C 1.779 176.447 174.700 -0.054 0.000 1.089 284 T CA 0.343 62.378 62.100 -0.110 0.000 0.989 284 T CB -0.186 68.618 68.868 -0.108 0.000 0.992 284 T HN 0.236 nan 8.240 nan 0.000 0.540 285 S N 2.160 117.846 115.700 -0.024 0.000 2.374 285 S HA -0.108 4.400 4.470 0.064 0.000 0.227 285 S C 2.377 177.026 174.600 0.080 0.000 1.037 285 S CA 0.880 59.093 58.200 0.021 0.000 1.024 285 S CB -0.953 62.261 63.200 0.023 0.000 0.861 285 S HN 0.700 nan 8.310 nan 0.000 0.456 286 A N 1.846 124.729 122.820 0.104 0.000 1.897 286 A HA 0.248 4.607 4.320 0.064 0.000 0.215 286 A C 2.344 180.130 177.584 0.337 0.000 1.181 286 A CA 1.214 53.411 52.037 0.267 0.000 0.620 286 A CB -0.745 18.366 19.000 0.185 0.000 0.821 286 A HN 0.539 nan 8.150 nan 0.000 0.443 287 L N -1.013 120.289 121.223 0.132 0.000 2.156 287 L HA -0.130 4.248 4.340 0.064 0.000 0.208 287 L C 2.549 179.515 176.870 0.161 0.000 1.095 287 L CA 1.551 56.456 54.840 0.108 0.000 0.770 287 L CB -0.405 41.451 42.059 -0.337 0.000 0.914 287 L HN 0.556 nan 8.230 nan 0.000 0.439 288 E N 0.470 120.714 120.200 0.072 0.000 2.072 288 E HA -0.176 4.213 4.350 0.064 0.000 0.190 288 E C 2.288 178.889 176.600 0.002 0.000 0.982 288 E CA 0.989 57.420 56.400 0.052 0.000 0.803 288 E CB 0.051 29.762 29.700 0.019 0.000 0.755 288 E HN 0.415 nan 8.360 nan 0.000 0.453 289 A N 0.973 123.793 122.820 0.000 0.000 1.940 289 A HA -0.185 4.173 4.320 0.064 0.000 0.219 289 A C 2.115 179.349 177.584 -0.583 0.000 1.176 289 A CA 1.278 53.220 52.037 -0.159 0.000 0.631 289 A CB -0.638 18.406 19.000 0.073 0.000 0.814 289 A HN 0.375 nan 8.150 nan 0.000 0.446 290 L N -0.281 120.723 121.223 -0.365 0.000 2.017 290 L HA -0.045 4.334 4.340 0.064 0.000 0.208 290 L C 2.695 179.445 176.870 -0.199 0.000 1.073 290 L CA 2.208 56.821 54.840 -0.379 0.000 0.745 290 L CB -0.812 41.351 42.059 0.173 0.000 0.894 290 L HN 0.336 nan 8.230 nan 0.000 0.432 291 A N -0.871 121.906 122.820 -0.070 0.000 1.940 291 A HA -0.229 4.129 4.320 0.064 0.000 0.219 291 A C 1.988 179.475 177.584 -0.162 0.000 1.176 291 A CA 1.914 53.882 52.037 -0.115 0.000 0.631 291 A CB -0.832 18.160 19.000 -0.012 0.000 0.814 291 A HN 0.536 nan 8.150 nan 0.000 0.446 292 D N -1.628 118.677 120.400 -0.158 0.000 2.097 292 D HA -0.166 4.512 4.640 0.064 0.000 0.195 292 D C 1.698 177.900 176.300 -0.164 0.000 0.989 292 D CA 1.680 55.591 54.000 -0.148 0.000 0.827 292 D CB -0.528 40.196 40.800 -0.126 0.000 0.966 292 D HN 0.664 nan 8.370 nan 0.000 0.456 293 Y N 1.245 121.308 120.300 -0.394 0.000 2.165 293 Y HA -0.179 4.407 4.550 0.061 0.000 0.286 293 Y C 2.142 177.924 175.900 -0.197 0.000 1.155 293 Y CA 1.396 59.313 58.100 -0.305 0.000 1.164 293 Y CB -0.278 37.888 38.460 -0.489 0.000 0.978 293 Y HN -0.084 nan 8.280 nan 0.000 0.513 294 I N 0.009 120.375 120.570 -0.339 0.000 2.252 294 I HA -0.282 3.927 4.170 0.064 0.000 0.245 294 I C 2.454 178.347 176.117 -0.372 0.000 1.102 294 I CA 1.522 62.544 61.300 -0.464 0.000 1.385 294 I CB -0.291 37.375 38.000 -0.557 0.000 1.064 294 I HN 0.297 nan 8.210 nan 0.000 0.414 295 I N 0.247 120.650 120.570 -0.279 0.000 2.928 295 I HA -0.209 4.000 4.170 0.064 0.000 0.266 295 I C 2.046 178.053 176.117 -0.183 0.000 1.234 295 I CA 1.015 62.187 61.300 -0.213 0.000 1.483 295 I CB 0.001 37.901 38.000 -0.166 0.000 1.097 295 I HN 0.328 nan 8.210 nan 0.000 0.455 296 Q N 0.266 119.947 119.800 -0.199 0.000 2.432 296 Q HA 0.052 4.431 4.340 0.064 0.000 0.205 296 Q C 0.333 176.229 176.000 -0.173 0.000 0.945 296 Q CA -0.048 55.663 55.803 -0.153 0.000 0.924 296 Q CB 0.245 28.916 28.738 -0.113 0.000 1.016 296 Q HN 0.328 nan 8.270 nan 0.000 0.503 297 R N 2.362 122.710 120.500 -0.253 0.000 2.679 297 R HA 0.019 4.397 4.340 0.064 0.000 0.268 297 R C 0.291 176.506 176.300 -0.142 0.000 1.044 297 R CA 0.182 56.143 56.100 -0.232 0.000 1.105 297 R CB 0.067 30.198 30.300 -0.282 0.000 0.989 297 R HN 0.279 nan 8.270 nan 0.000 0.447 298 N N 0.000 118.640 118.700 -0.100 0.000 1.763 298 N HA 0.000 4.779 4.740 0.064 0.000 0.220 298 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 298 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 298 N HN 0.000 nan 8.380 nan 0.000 0.667