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 1m32_1_F DATA FIRST_RESID 4 DATA SEQUENCE NYLLLTPGPL TTSRTVKEAX LFDSCTWDDD YNIGVVEQIR QQLTALATAS DATA SEQUENCE EGYTSVLLQG SGSYAVEAVL GSALGPQDKV LIVSNGAYGA RXVEXAGLXG DATA SEQUENCE IAHHAYDCGE VARPDVQAID AILNADPTIS HIAXVHSETT TGXLNPIDEV DATA SEQUENCE GALAHRYGKT YIVDAXSSFG GIPXDIAALH IDYLISSANK CIQGVPGFAF DATA SEQUENCE VIAREQKLAA CKGHSRSLSL DLYAQWRCXE DNHGKWRFTS PTHTVLAFAQ DATA SEQUENCE ALKELAKEGG VAARHQRYQQ NQRSLVAGXR ALGFNTLLDD ELHSPIITAF DATA SEQUENCE YSPEDPQYRF SEFYRRLKEQ GFVIYPGKVS QSDCFRIGNI GEVYAADITA DATA SEQUENCE LLTAIRTAXY WT 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.199 175.510 -0.519 0.000 1.280 4 N CA 0.000 52.880 53.050 -0.284 0.000 0.885 4 N CB 0.000 38.377 38.487 -0.184 0.000 1.341 5 Y N 0.581 120.799 120.300 -0.137 0.000 2.512 5 Y HA 0.627 5.177 4.550 -0.000 0.000 0.348 5 Y C -0.861 174.931 175.900 -0.179 0.000 0.990 5 Y CA -0.889 57.103 58.100 -0.181 0.000 1.033 5 Y CB 1.504 39.897 38.460 -0.113 0.000 1.259 5 Y HN 0.365 nan 8.280 nan 0.000 0.461 6 L N 3.358 124.525 121.223 -0.094 0.000 2.325 6 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 6 L C -1.657 175.231 176.870 0.030 0.000 1.004 6 L CA -0.771 54.029 54.840 -0.066 0.000 0.823 6 L CB 0.864 42.820 42.059 -0.172 0.000 1.236 6 L HN 0.496 nan 8.230 nan 0.000 0.415 7 L N 6.649 127.901 121.223 0.049 0.000 2.295 7 L HA 0.257 4.597 4.340 -0.000 0.000 0.288 7 L C -0.102 176.800 176.870 0.052 0.000 1.079 7 L CA 0.128 55.004 54.840 0.059 0.000 0.830 7 L CB 0.746 42.830 42.059 0.042 0.000 1.200 7 L HN 0.477 nan 8.230 nan 0.000 0.438 8 L N 3.749 125.025 121.223 0.089 0.000 2.865 8 L HA 0.243 4.583 4.340 -0.000 0.000 0.233 8 L C 0.905 177.799 176.870 0.040 0.000 1.320 8 L CA 0.073 54.958 54.840 0.075 0.000 1.225 8 L CB -1.160 40.978 42.059 0.131 0.000 1.542 8 L HN 0.658 nan 8.230 nan 0.000 0.432 9 T N -2.959 111.559 114.554 -0.060 0.000 2.919 9 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 9 T C -1.914 172.605 174.700 -0.302 0.000 1.020 9 T CA -1.542 60.388 62.100 -0.283 0.000 0.994 9 T CB 2.206 70.873 68.868 -0.336 0.000 1.180 9 T HN 0.084 nan 8.240 nan 0.000 0.566 10 P HA 0.308 nan 4.420 nan 0.000 0.257 10 P C 0.629 177.798 177.300 -0.219 0.000 1.281 10 P CA 0.277 63.208 63.100 -0.282 0.000 0.826 10 P CB -0.444 31.096 31.700 -0.267 0.000 1.237 11 G N 0.860 109.532 108.800 -0.213 0.000 2.770 11 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 11 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 11 G C -3.236 171.603 174.900 -0.100 0.000 1.180 11 G CA -1.117 43.910 45.100 -0.121 0.000 0.767 11 G HN -0.095 nan 8.290 nan 0.000 0.646 12 P HA 0.416 nan 4.420 nan 0.000 0.265 12 P C 0.257 177.544 177.300 -0.022 0.000 1.187 12 P CA 0.081 63.171 63.100 -0.017 0.000 0.766 12 P CB 0.479 32.184 31.700 0.009 0.000 0.820 13 L N -0.113 121.107 121.223 -0.006 0.000 2.177 13 L HA 0.699 5.039 4.340 -0.000 0.000 0.255 13 L C -0.129 176.755 176.870 0.024 0.000 1.065 13 L CA -0.582 54.256 54.840 -0.004 0.000 0.982 13 L CB -0.554 41.491 42.059 -0.023 0.000 1.559 13 L HN -0.018 nan 8.230 nan 0.000 0.492 14 T N 1.165 115.737 114.554 0.030 0.000 2.727 14 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 14 T C 0.167 174.904 174.700 0.061 0.000 0.915 14 T CA -0.075 62.053 62.100 0.047 0.000 1.066 14 T CB -0.309 68.589 68.868 0.050 0.000 0.891 14 T HN 0.901 nan 8.240 nan 0.000 0.516 15 T N 0.809 115.403 114.554 0.067 0.000 2.902 15 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 15 T C 0.748 175.498 174.700 0.083 0.000 0.992 15 T CA -1.051 61.097 62.100 0.080 0.000 1.015 15 T CB 0.973 69.891 68.868 0.084 0.000 1.044 15 T HN 0.503 nan 8.240 nan 0.000 0.520 16 S N 0.385 116.138 115.700 0.089 0.000 2.600 16 S HA 0.183 4.653 4.470 -0.000 0.000 0.265 16 S C 1.339 175.981 174.600 0.070 0.000 1.325 16 S CA -0.771 57.480 58.200 0.084 0.000 1.002 16 S CB 0.719 63.970 63.200 0.085 0.000 0.921 16 S HN 0.942 nan 8.310 nan 0.000 0.554 17 R N 0.423 120.958 120.500 0.058 0.000 2.081 17 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 17 R C 2.163 178.497 176.300 0.056 0.000 1.131 17 R CA 2.071 58.201 56.100 0.049 0.000 0.960 17 R CB -1.355 28.967 30.300 0.036 0.000 0.856 17 R HN 0.945 nan 8.270 nan 0.000 0.436 18 T N -1.640 112.949 114.554 0.059 0.000 2.867 18 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 18 T C 1.985 176.736 174.700 0.085 0.000 1.057 18 T CA 1.160 63.301 62.100 0.068 0.000 1.136 18 T CB -0.404 68.499 68.868 0.059 0.000 0.874 18 T HN 0.054 nan 8.240 nan 0.000 0.466 19 V N 1.677 121.642 119.914 0.085 0.000 2.358 19 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 19 V C 2.774 178.939 176.094 0.118 0.000 1.047 19 V CA 1.694 64.055 62.300 0.102 0.000 1.035 19 V CB -0.504 31.379 31.823 0.100 0.000 0.658 19 V HN 0.510 nan 8.190 nan 0.000 0.452 20 K N -0.259 120.199 120.400 0.098 0.000 2.103 20 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 20 K C 2.030 178.682 176.600 0.087 0.000 1.052 20 K CA 1.292 57.634 56.287 0.091 0.000 0.945 20 K CB -0.133 32.407 32.500 0.067 0.000 0.722 20 K HN 0.551 nan 8.250 nan 0.000 0.443 21 E N 0.854 121.102 120.200 0.078 0.000 2.338 21 E HA -0.060 4.290 4.350 -0.000 0.000 0.197 21 E C 0.672 177.347 176.600 0.125 0.000 1.007 21 E CA 0.053 56.491 56.400 0.063 0.000 0.849 21 E CB 0.063 29.798 29.700 0.057 0.000 0.774 21 E HN 0.246 nan 8.360 nan 0.000 0.506 25 F N -0.888 119.140 119.950 0.129 0.000 2.615 25 F HA 0.433 4.960 4.527 -0.000 0.000 0.312 25 F C -0.191 175.598 175.800 -0.019 0.000 1.119 25 F CA -0.839 57.193 58.000 0.053 0.000 0.979 25 F CB 1.842 40.852 39.000 0.018 0.000 1.266 25 F HN -0.078 nan 8.300 nan 0.000 0.444 26 D N 2.043 122.541 120.400 0.162 0.000 2.232 26 D HA 0.415 5.055 4.640 -0.000 0.000 0.242 26 D C -0.633 175.634 176.300 -0.056 0.000 1.093 26 D CA 0.008 54.021 54.000 0.021 0.000 0.845 26 D CB 1.941 42.796 40.800 0.092 0.000 1.124 26 D HN 0.332 nan 8.370 nan 0.000 0.467 27 S N 0.909 116.475 115.700 -0.223 0.000 2.593 27 S HA 0.306 4.776 4.470 -0.000 0.000 0.297 27 S C -0.247 174.212 174.600 -0.235 0.000 1.112 27 S CA -0.763 57.301 58.200 -0.228 0.000 1.043 27 S CB 1.930 64.886 63.200 -0.406 0.000 1.054 27 S HN 0.580 nan 8.310 nan 0.000 0.516 28 C N 3.443 122.671 119.300 -0.120 0.000 2.265 28 C HA 0.428 4.888 4.460 -0.000 0.000 0.332 28 C C 2.021 176.986 174.990 -0.043 0.000 1.248 28 C CA -0.292 58.702 59.018 -0.040 0.000 1.727 28 C CB -0.970 26.816 27.740 0.076 0.000 2.348 28 C HN 1.058 nan 8.230 nan 0.000 0.519 29 T N 1.183 115.694 114.554 -0.072 0.000 3.098 29 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 29 T C 1.119 175.961 174.700 0.237 0.000 1.145 29 T CA 0.997 63.108 62.100 0.018 0.000 1.092 29 T CB -0.228 68.629 68.868 -0.017 0.000 0.908 29 T HN 0.934 nan 8.240 nan 0.000 0.526 30 W N 1.482 122.817 121.300 0.058 0.000 3.107 30 W HA 0.393 5.053 4.660 -0.000 0.000 0.293 30 W C 0.022 176.587 176.519 0.077 0.000 1.239 30 W CA -0.778 56.611 57.345 0.073 0.000 1.653 30 W CB 0.404 29.891 29.460 0.045 0.000 1.068 30 W HN 0.025 nan 8.180 nan 0.000 0.615 31 D N 0.845 121.299 120.400 0.090 0.000 2.255 31 D HA -0.034 4.606 4.640 -0.000 0.000 0.249 31 D C 0.686 176.938 176.300 -0.081 0.000 1.078 31 D CA 0.253 54.226 54.000 -0.044 0.000 0.896 31 D CB 1.463 42.315 40.800 0.087 0.000 1.194 31 D HN -0.061 nan 8.370 nan 0.000 0.429 32 D N 2.186 122.481 120.400 -0.174 0.000 2.263 32 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 32 D C 1.044 177.303 176.300 -0.068 0.000 0.971 32 D CA 0.728 54.642 54.000 -0.145 0.000 0.867 32 D CB 0.210 40.895 40.800 -0.192 0.000 0.929 32 D HN 0.471 nan 8.370 nan 0.000 0.492 33 D N -0.513 119.872 120.400 -0.025 0.000 2.149 33 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 33 D C 1.771 178.099 176.300 0.046 0.000 0.990 33 D CA 0.796 54.795 54.000 -0.001 0.000 0.839 33 D CB -0.174 40.634 40.800 0.014 0.000 0.948 33 D HN 0.335 nan 8.370 nan 0.000 0.460 34 Y N 1.541 121.812 120.300 -0.048 0.000 2.190 34 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 34 Y C 1.951 177.852 175.900 0.001 0.000 1.115 34 Y CA 1.095 59.179 58.100 -0.027 0.000 1.107 34 Y CB -0.379 38.067 38.460 -0.022 0.000 1.033 34 Y HN -0.164 nan 8.280 nan 0.000 0.502 35 N N 0.719 119.364 118.700 -0.091 0.000 2.043 35 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 35 N C 1.987 177.407 175.510 -0.149 0.000 1.037 35 N CA 2.327 55.284 53.050 -0.156 0.000 0.851 35 N CB -0.350 38.126 38.487 -0.018 0.000 1.027 35 N HN 0.436 nan 8.380 nan 0.000 0.422 36 I N 0.285 120.789 120.570 -0.110 0.000 2.296 36 I HA -0.027 4.143 4.170 -0.000 0.000 0.242 36 I C 2.459 178.516 176.117 -0.100 0.000 1.087 36 I CA 0.810 62.049 61.300 -0.102 0.000 1.393 36 I CB -0.600 37.325 38.000 -0.125 0.000 1.093 36 I HN 0.100 nan 8.210 nan 0.000 0.421 37 G N 0.317 109.062 108.800 -0.092 0.000 2.448 37 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 37 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 37 G C 1.446 176.298 174.900 -0.081 0.000 1.127 37 G CA 1.132 46.186 45.100 -0.076 0.000 0.766 37 G HN 0.271 nan 8.290 nan 0.000 0.552 38 V N -0.764 119.076 119.914 -0.124 0.000 3.134 38 V HA 0.052 4.172 4.120 -0.000 0.000 0.222 38 V C 2.644 178.646 176.094 -0.152 0.000 1.247 38 V CA 0.523 62.747 62.300 -0.127 0.000 1.281 38 V CB -0.030 31.713 31.823 -0.134 0.000 1.169 38 V HN 0.107 nan 8.190 nan 0.000 0.512 39 V N 0.505 120.251 119.914 -0.281 0.000 2.233 39 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 39 V C 2.625 178.641 176.094 -0.130 0.000 1.050 39 V CA 2.234 64.411 62.300 -0.205 0.000 1.010 39 V CB -0.717 30.962 31.823 -0.241 0.000 0.637 39 V HN 0.527 nan 8.190 nan 0.000 0.444 40 E N -0.233 119.894 120.200 -0.122 0.000 2.118 40 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 40 E C 2.358 178.923 176.600 -0.057 0.000 0.992 40 E CA 1.071 57.421 56.400 -0.083 0.000 0.804 40 E CB -0.298 29.364 29.700 -0.063 0.000 0.741 40 E HN 0.590 nan 8.360 nan 0.000 0.458 41 Q N 0.263 120.029 119.800 -0.056 0.000 2.050 41 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 41 Q C 2.481 178.469 176.000 -0.020 0.000 0.980 41 Q CA 0.810 56.590 55.803 -0.038 0.000 0.840 41 Q CB -0.347 28.367 28.738 -0.041 0.000 0.898 41 Q HN 0.391 nan 8.270 nan 0.000 0.424 42 I N 0.406 120.976 120.570 -0.001 0.000 2.226 42 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 42 I C 2.480 178.614 176.117 0.029 0.000 1.100 42 I CA 1.131 62.466 61.300 0.059 0.000 1.374 42 I CB -0.229 37.872 38.000 0.168 0.000 1.057 42 I HN 0.170 nan 8.210 nan 0.000 0.413 43 R N 0.471 120.961 120.500 -0.016 0.000 2.091 43 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 43 R C 2.313 178.606 176.300 -0.011 0.000 1.136 43 R CA 1.483 57.565 56.100 -0.030 0.000 0.959 43 R CB -0.391 29.879 30.300 -0.051 0.000 0.856 43 R HN 0.512 nan 8.270 nan 0.000 0.437 44 Q N 0.451 120.244 119.800 -0.010 0.000 2.079 44 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 44 Q C 2.167 178.167 176.000 0.000 0.000 0.974 44 Q CA 1.343 57.144 55.803 -0.003 0.000 0.840 44 Q CB -0.028 28.704 28.738 -0.010 0.000 0.898 44 Q HN 0.457 nan 8.270 nan 0.000 0.430 45 Q N 0.354 120.151 119.800 -0.005 0.000 2.119 45 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 45 Q C 2.157 178.168 176.000 0.019 0.000 0.972 45 Q CA 0.901 56.700 55.803 -0.007 0.000 0.847 45 Q CB -0.021 28.701 28.738 -0.027 0.000 0.903 45 Q HN 0.382 nan 8.270 nan 0.000 0.433 46 L N -0.158 121.077 121.223 0.020 0.000 2.056 46 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 46 L C 2.377 179.298 176.870 0.084 0.000 1.078 46 L CA 1.253 56.120 54.840 0.045 0.000 0.749 46 L CB -0.583 41.397 42.059 -0.131 0.000 0.901 46 L HN 0.248 nan 8.230 nan 0.000 0.433 47 T N -0.138 114.436 114.554 0.034 0.000 2.746 47 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 47 T C 1.978 176.694 174.700 0.027 0.000 1.039 47 T CA 1.284 63.404 62.100 0.032 0.000 1.142 47 T CB -0.222 68.671 68.868 0.042 0.000 0.866 47 T HN 0.435 nan 8.240 nan 0.000 0.444 48 A N 0.996 123.830 122.820 0.024 0.000 1.972 48 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 48 A C 2.278 179.870 177.584 0.013 0.000 1.169 48 A CA 1.067 53.108 52.037 0.007 0.000 0.635 48 A CB -0.756 18.242 19.000 -0.003 0.000 0.810 48 A HN 0.469 nan 8.150 nan 0.000 0.446 49 L N -1.086 120.170 121.223 0.055 0.000 2.109 49 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 49 L C 3.012 179.955 176.870 0.121 0.000 1.086 49 L CA 0.935 55.806 54.840 0.051 0.000 0.760 49 L CB -0.378 41.717 42.059 0.060 0.000 0.910 49 L HN 0.437 nan 8.230 nan 0.000 0.437 50 A N -1.794 121.170 122.820 0.240 0.000 1.968 50 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 50 A C 1.219 178.786 177.584 -0.029 0.000 1.169 50 A CA 1.624 53.798 52.037 0.227 0.000 0.638 50 A CB -0.080 18.971 19.000 0.084 0.000 0.812 50 A HN 0.383 nan 8.150 nan 0.000 0.446 51 T N -4.418 110.079 114.554 -0.095 0.000 2.830 51 T HA 0.491 4.841 4.350 -0.000 0.000 0.322 51 T C 0.089 174.728 174.700 -0.103 0.000 1.501 51 T CA 0.192 62.193 62.100 -0.165 0.000 1.036 51 T CB 1.225 69.869 68.868 -0.374 0.000 1.379 51 T HN 0.546 nan 8.240 nan 0.000 0.493 52 A N 1.576 124.341 122.820 -0.091 0.000 2.195 52 A HA 0.508 4.828 4.320 -0.000 0.000 0.210 52 A C 1.058 178.619 177.584 -0.039 0.000 1.165 52 A CA 0.249 52.253 52.037 -0.054 0.000 0.806 52 A CB -0.145 18.826 19.000 -0.048 0.000 0.847 52 A HN 0.668 nan 8.150 nan 0.000 0.482 53 S N 0.617 116.287 115.700 -0.051 0.000 2.669 53 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 53 S C -0.009 174.622 174.600 0.052 0.000 1.225 53 S CA -0.630 57.571 58.200 0.002 0.000 0.991 53 S CB 0.757 63.969 63.200 0.021 0.000 0.987 53 S HN 0.464 nan 8.310 nan 0.000 0.552 54 E N -0.195 120.052 120.200 0.078 0.000 2.302 54 E HA 0.530 4.880 4.350 -0.000 0.000 0.255 54 E C 0.997 177.684 176.600 0.145 0.000 1.099 54 E CA 0.037 56.491 56.400 0.090 0.000 0.929 54 E CB 0.870 30.600 29.700 0.050 0.000 1.203 54 E HN 0.924 nan 8.360 nan 0.000 0.459 55 G N -0.256 108.600 108.800 0.092 0.000 2.194 55 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 55 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 55 G C -0.319 174.498 174.900 -0.138 0.000 0.987 55 G CA 0.101 45.197 45.100 -0.005 0.000 0.635 55 G HN 0.297 nan 8.290 nan 0.000 0.520 56 Y N 0.015 120.281 120.300 -0.058 0.000 2.567 56 Y HA 0.804 5.354 4.550 -0.000 0.000 0.333 56 Y C 0.676 176.540 175.900 -0.060 0.000 1.106 56 Y CA -0.006 58.039 58.100 -0.092 0.000 1.157 56 Y CB 2.323 40.729 38.460 -0.091 0.000 1.277 56 Y HN 0.176 nan 8.280 nan 0.000 0.490 57 T N 0.086 114.667 114.554 0.045 0.000 2.853 57 T HA 0.595 4.945 4.350 -0.000 0.000 0.311 57 T C -1.380 173.329 174.700 0.015 0.000 1.307 57 T CA -0.610 61.525 62.100 0.058 0.000 1.019 57 T CB 0.888 69.831 68.868 0.125 0.000 1.264 57 T HN 0.528 nan 8.240 nan 0.000 0.497 58 S N 1.148 116.885 115.700 0.062 0.000 2.537 58 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 58 S C -1.027 173.613 174.600 0.066 0.000 1.092 58 S CA -0.669 57.552 58.200 0.036 0.000 1.048 58 S CB 1.674 64.873 63.200 -0.001 0.000 1.053 58 S HN 0.750 nan 8.310 nan 0.000 0.501 59 V N 4.745 124.689 119.914 0.049 0.000 2.686 59 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 59 V C -1.510 174.580 176.094 -0.006 0.000 1.065 59 V CA -0.755 61.559 62.300 0.023 0.000 0.894 59 V CB 1.259 33.126 31.823 0.073 0.000 1.004 59 V HN 0.814 nan 8.190 nan 0.000 0.424 60 L N 6.488 127.584 121.223 -0.211 0.000 2.322 60 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 60 L C -0.848 175.924 176.870 -0.164 0.000 1.036 60 L CA -0.775 53.953 54.840 -0.187 0.000 0.807 60 L CB 1.679 43.377 42.059 -0.601 0.000 1.226 60 L HN 0.552 nan 8.230 nan 0.000 0.433 61 L N 2.171 123.526 121.223 0.219 0.000 2.438 61 L HA 0.398 4.738 4.340 -0.000 0.000 0.270 61 L C -0.602 176.559 176.870 0.486 0.000 0.972 61 L CA -0.228 54.805 54.840 0.322 0.000 0.831 61 L CB 1.996 44.188 42.059 0.221 0.000 1.273 61 L HN 0.496 nan 8.230 nan 0.000 0.405 62 Q N 2.919 123.039 119.800 0.532 0.000 2.361 62 Q HA 0.629 4.969 4.340 -0.000 0.000 0.276 62 Q C 0.544 176.630 176.000 0.143 0.000 1.022 62 Q CA 1.145 57.160 55.803 0.354 0.000 0.898 62 Q CB 0.720 29.623 28.738 0.275 0.000 1.246 62 Q HN 1.040 nan 8.270 nan 0.000 0.410 63 G N 0.342 109.108 108.800 -0.057 0.000 2.362 63 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.517 63 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.517 63 G C -0.656 173.966 174.900 -0.464 0.000 1.256 63 G CA -0.489 44.270 45.100 -0.568 0.000 1.027 63 G HN 1.000 nan 8.290 nan 0.000 0.491 64 S N -0.643 114.635 115.700 -0.704 0.000 2.707 64 S HA 0.637 5.107 4.470 -0.000 0.000 0.276 64 S C 1.857 176.403 174.600 -0.090 0.000 1.179 64 S CA 0.677 58.724 58.200 -0.256 0.000 0.992 64 S CB 1.223 64.351 63.200 -0.119 0.000 1.030 64 S HN 2.313 nan 8.310 nan 0.000 0.554 65 G N 0.692 109.447 108.800 -0.076 0.000 2.442 65 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 65 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 65 G C 1.383 176.298 174.900 0.025 0.000 1.141 65 G CA 0.946 46.000 45.100 -0.077 0.000 0.763 65 G HN 0.708 nan 8.290 nan 0.000 0.554 66 S N -0.004 115.761 115.700 0.108 0.000 2.419 66 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 66 S C 2.036 176.751 174.600 0.193 0.000 1.019 66 S CA 0.985 59.272 58.200 0.146 0.000 0.982 66 S CB -0.359 62.945 63.200 0.173 0.000 0.789 66 S HN 0.473 nan 8.310 nan 0.000 0.490 67 Y N 1.638 121.944 120.300 0.010 0.000 2.181 67 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 67 Y C 2.642 178.554 175.900 0.020 0.000 1.146 67 Y CA 0.312 58.429 58.100 0.029 0.000 1.164 67 Y CB -1.057 37.438 38.460 0.058 0.000 0.982 67 Y HN 0.270 nan 8.280 nan 0.000 0.515 68 A N -0.696 122.229 122.820 0.174 0.000 1.930 68 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 68 A C 2.407 180.007 177.584 0.027 0.000 1.175 68 A CA 1.674 53.757 52.037 0.077 0.000 0.627 68 A CB -1.083 17.919 19.000 0.003 0.000 0.815 68 A HN 0.241 nan 8.150 nan 0.000 0.443 69 V N -0.080 119.845 119.914 0.018 0.000 2.358 69 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 69 V C 2.480 178.565 176.094 -0.015 0.000 1.047 69 V CA 2.235 64.531 62.300 -0.007 0.000 1.035 69 V CB -0.649 31.176 31.823 0.004 0.000 0.658 69 V HN 0.763 nan 8.190 nan 0.000 0.452 70 E N 0.228 120.427 120.200 -0.003 0.000 2.106 70 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 70 E C 2.248 178.832 176.600 -0.026 0.000 0.984 70 E CA 1.172 57.553 56.400 -0.031 0.000 0.806 70 E CB -0.205 29.461 29.700 -0.057 0.000 0.750 70 E HN 0.560 nan 8.360 nan 0.000 0.458 71 A N 0.431 123.255 122.820 0.008 0.000 1.933 71 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 71 A C 2.367 179.937 177.584 -0.024 0.000 1.175 71 A CA 1.437 53.486 52.037 0.021 0.000 0.628 71 A CB -0.611 18.430 19.000 0.069 0.000 0.814 71 A HN 0.227 nan 8.150 nan 0.000 0.444 72 V N 0.028 119.905 119.914 -0.062 0.000 2.307 72 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 72 V C 2.540 178.521 176.094 -0.189 0.000 1.045 72 V CA 1.862 64.062 62.300 -0.167 0.000 1.024 72 V CB -0.718 31.001 31.823 -0.174 0.000 0.651 72 V HN 0.575 nan 8.190 nan 0.000 0.449 73 L N 0.374 121.519 121.223 -0.130 0.000 2.131 73 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 73 L C 2.428 179.221 176.870 -0.127 0.000 1.092 73 L CA 1.715 56.473 54.840 -0.136 0.000 0.759 73 L CB -0.842 41.154 42.059 -0.105 0.000 0.903 73 L HN 0.492 nan 8.230 nan 0.000 0.435 74 G N -2.055 106.695 108.800 -0.082 0.000 2.603 74 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 74 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 74 G C 1.568 176.464 174.900 -0.008 0.000 1.140 74 G CA 0.523 45.594 45.100 -0.049 0.000 0.800 74 G HN 0.313 nan 8.290 nan 0.000 0.533 75 S N 0.351 116.046 115.700 -0.007 0.000 2.545 75 S HA 0.288 4.758 4.470 -0.000 0.000 0.232 75 S C 2.450 177.109 174.600 0.098 0.000 1.070 75 S CA 0.477 58.719 58.200 0.071 0.000 0.923 75 S CB 0.309 63.553 63.200 0.073 0.000 0.806 75 S HN 0.410 nan 8.310 nan 0.000 0.506 76 A N 0.612 123.370 122.820 -0.104 0.000 2.119 76 A HA 0.335 4.655 4.320 -0.000 0.000 0.216 76 A C 0.383 177.978 177.584 0.019 0.000 1.152 76 A CA 0.689 52.630 52.037 -0.159 0.000 0.708 76 A CB -0.172 18.371 19.000 -0.761 0.000 0.805 76 A HN 0.333 nan 8.150 nan 0.000 0.460 77 L N -1.002 120.123 121.223 -0.163 0.000 2.334 77 L HA 0.641 4.981 4.340 -0.000 0.000 0.276 77 L C 0.828 177.362 176.870 -0.560 0.000 1.014 77 L CA 0.031 54.644 54.840 -0.378 0.000 0.815 77 L CB 1.546 43.303 42.059 -0.503 0.000 1.268 77 L HN 0.154 nan 8.230 nan 0.000 0.428 78 G N 1.406 109.800 108.800 -0.676 0.000 2.535 78 G HA2 0.459 4.419 3.960 -0.000 0.000 0.303 78 G HA3 0.459 4.419 3.960 -0.000 0.000 0.303 78 G C -1.794 172.897 174.900 -0.348 0.000 1.237 78 G CA -0.773 43.827 45.100 -0.834 0.000 0.986 78 G HN 0.555 nan 8.290 nan 0.000 0.494 79 P HA -0.082 nan 4.420 nan 0.000 0.222 79 P C 0.884 178.136 177.300 -0.079 0.000 1.147 79 P CA 1.155 64.187 63.100 -0.114 0.000 0.790 79 P CB 0.378 32.038 31.700 -0.068 0.000 0.780 80 Q N -0.772 118.985 119.800 -0.073 0.000 2.319 80 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 80 Q C 0.062 176.047 176.000 -0.025 0.000 0.896 80 Q CA -0.188 55.593 55.803 -0.036 0.000 0.942 80 Q CB 0.201 28.930 28.738 -0.016 0.000 1.083 80 Q HN 0.303 nan 8.270 nan 0.000 0.510 81 D N 1.640 122.009 120.400 -0.052 0.000 2.358 81 D HA 0.207 4.847 4.640 -0.000 0.000 0.244 81 D C -0.290 175.997 176.300 -0.023 0.000 1.163 81 D CA 0.216 54.206 54.000 -0.017 0.000 0.945 81 D CB 0.874 41.626 40.800 -0.082 0.000 1.152 81 D HN -0.135 nan 8.370 nan 0.000 0.451 82 K N 0.092 120.512 120.400 0.033 0.000 2.535 82 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 82 K C -1.957 174.698 176.600 0.092 0.000 0.942 82 K CA -0.755 55.559 56.287 0.045 0.000 0.798 82 K CB 2.046 34.574 32.500 0.047 0.000 1.267 82 K HN 0.177 nan 8.250 nan 0.000 0.434 83 V N 5.896 125.867 119.914 0.095 0.000 2.459 83 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 83 V C -1.123 175.075 176.094 0.174 0.000 1.029 83 V CA -0.998 61.384 62.300 0.137 0.000 0.874 83 V CB 1.409 33.276 31.823 0.074 0.000 0.985 83 V HN 0.746 nan 8.190 nan 0.000 0.438 84 L N 8.605 129.930 121.223 0.169 0.000 2.283 84 L HA 0.548 4.888 4.340 -0.000 0.000 0.287 84 L C -0.395 176.582 176.870 0.178 0.000 1.073 84 L CA 0.443 55.395 54.840 0.186 0.000 0.822 84 L CB 0.324 42.459 42.059 0.127 0.000 1.186 84 L HN 0.581 nan 8.230 nan 0.000 0.436 85 I N 6.439 127.115 120.570 0.177 0.000 2.312 85 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 85 I C -0.080 176.138 176.117 0.169 0.000 1.008 85 I CA -0.944 60.443 61.300 0.144 0.000 1.226 85 I CB 1.618 39.670 38.000 0.087 0.000 1.371 85 I HN 0.489 nan 8.210 nan 0.000 0.468 86 V N 3.850 123.883 119.914 0.198 0.000 2.498 86 V HA 0.523 4.643 4.120 -0.000 0.000 0.279 86 V C -0.032 176.146 176.094 0.140 0.000 1.048 86 V CA 0.153 62.610 62.300 0.263 0.000 0.967 86 V CB 1.573 33.595 31.823 0.331 0.000 0.988 86 V HN 0.765 nan 8.190 nan 0.000 0.473 87 S N 4.622 120.355 115.700 0.056 0.000 2.659 87 S HA 0.571 5.041 4.470 -0.000 0.000 0.312 87 S C -0.217 174.354 174.600 -0.048 0.000 1.114 87 S CA -0.230 57.969 58.200 -0.001 0.000 1.063 87 S CB 0.357 63.538 63.200 -0.032 0.000 0.996 87 S HN 1.184 nan 8.310 nan 0.000 0.478 88 N N 2.806 121.499 118.700 -0.012 0.000 2.636 88 N HA 0.513 5.253 4.740 -0.000 0.000 0.287 88 N C -0.103 175.400 175.510 -0.012 0.000 1.817 88 N CA -0.855 52.180 53.050 -0.026 0.000 0.842 88 N CB 0.886 39.372 38.487 -0.002 0.000 1.353 88 N HN 0.737 nan 8.380 nan 0.000 0.500 89 G N -0.919 107.862 108.800 -0.033 0.000 2.321 89 G HA2 0.419 4.379 3.960 -0.000 0.000 0.298 89 G HA3 0.419 4.379 3.960 -0.000 0.000 0.298 89 G C 0.125 174.953 174.900 -0.120 0.000 1.385 89 G CA -0.283 44.784 45.100 -0.054 0.000 0.856 89 G HN 0.236 nan 8.290 nan 0.000 0.584 90 A N -0.896 121.769 122.820 -0.257 0.000 1.972 90 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 90 A C 1.877 179.201 177.584 -0.434 0.000 1.169 90 A CA 2.290 54.087 52.037 -0.400 0.000 0.635 90 A CB -0.597 18.052 19.000 -0.584 0.000 0.810 90 A HN 0.790 nan 8.150 nan 0.000 0.446 91 Y N -0.257 120.038 120.300 -0.008 0.000 2.395 91 Y HA 0.101 4.651 4.550 -0.000 0.000 0.293 91 Y C 2.634 178.532 175.900 -0.004 0.000 1.123 91 Y CA 0.342 58.439 58.100 -0.005 0.000 1.227 91 Y CB -0.859 37.600 38.460 -0.002 0.000 1.012 91 Y HN 0.297 nan 8.280 nan 0.000 0.552 92 G N -0.464 108.390 108.800 0.090 0.000 2.408 92 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.215 92 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.215 92 G C 1.909 176.815 174.900 0.011 0.000 1.156 92 G CA 0.740 45.877 45.100 0.062 0.000 0.793 92 G HN 0.420 nan 8.290 nan 0.000 0.535 93 A N 0.485 123.287 122.820 -0.031 0.000 1.933 93 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 93 A C 1.812 179.365 177.584 -0.052 0.000 1.175 93 A CA 1.092 53.097 52.037 -0.054 0.000 0.628 93 A CB -0.328 18.622 19.000 -0.083 0.000 0.814 93 A HN 0.393 nan 8.150 nan 0.000 0.444 100 G N 0.762 109.432 108.800 -0.217 0.000 2.418 100 G HA2 0.142 4.102 3.960 -0.000 0.000 0.217 100 G HA3 0.142 4.102 3.960 -0.000 0.000 0.217 100 G C 0.962 175.852 174.900 -0.017 0.000 1.158 100 G CA 1.083 46.165 45.100 -0.029 0.000 0.771 100 G HN 0.450 nan 8.290 nan 0.000 0.545 104 I N 2.333 122.919 120.570 0.026 0.000 2.371 104 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 104 I C 1.163 177.381 176.117 0.167 0.000 1.028 104 I CA -0.665 60.653 61.300 0.030 0.000 1.345 104 I CB 1.654 39.631 38.000 -0.038 0.000 1.407 104 I HN 0.215 nan 8.210 nan 0.000 0.501 105 A N 7.694 130.572 122.820 0.097 0.000 2.540 105 A HA 0.272 4.592 4.320 -0.000 0.000 0.239 105 A C -0.041 177.649 177.584 0.177 0.000 1.061 105 A CA 0.420 52.512 52.037 0.092 0.000 0.758 105 A CB -0.176 18.837 19.000 0.021 0.000 0.991 105 A HN 0.931 nan 8.150 nan 0.000 0.502 106 H N 0.201 119.282 119.070 0.020 0.000 2.967 106 H HA 0.543 5.099 4.556 -0.000 0.000 0.318 106 H C -1.717 173.670 175.328 0.099 0.000 1.375 106 H CA -0.687 55.389 56.048 0.046 0.000 1.132 106 H CB 0.962 30.734 29.762 0.017 0.000 1.848 106 H HN 0.779 nan 8.280 nan 0.000 0.524 107 H N 0.623 119.735 119.070 0.070 0.000 2.924 107 H HA 0.655 5.211 4.556 -0.000 0.000 0.333 107 H C -1.372 174.038 175.328 0.137 0.000 0.979 107 H CA 0.096 56.160 56.048 0.028 0.000 1.326 107 H CB 1.253 31.025 29.762 0.018 0.000 1.600 107 H HN 0.921 nan 8.280 nan 0.000 0.520 108 A N 5.085 127.724 122.820 -0.301 0.000 2.309 108 A HA 0.288 4.608 4.320 -0.000 0.000 0.290 108 A C -1.305 176.127 177.584 -0.253 0.000 1.206 108 A CA -0.504 51.446 52.037 -0.144 0.000 0.850 108 A CB -0.374 18.599 19.000 -0.044 0.000 1.118 108 A HN 0.786 nan 8.150 nan 0.000 0.523 109 Y N 3.140 123.358 120.300 -0.137 0.000 2.593 109 Y HA 0.408 4.958 4.550 -0.000 0.000 0.331 109 Y C -0.491 175.396 175.900 -0.021 0.000 0.986 109 Y CA -0.772 57.297 58.100 -0.052 0.000 1.262 109 Y CB 0.563 39.057 38.460 0.058 0.000 1.098 109 Y HN 0.652 nan 8.280 nan 0.000 0.506 110 D N 4.876 125.018 120.400 -0.430 0.000 2.233 110 D HA 0.219 4.859 4.640 -0.000 0.000 0.240 110 D C -0.039 175.954 176.300 -0.513 0.000 1.074 110 D CA -0.472 53.302 54.000 -0.377 0.000 0.838 110 D CB 1.001 41.682 40.800 -0.199 0.000 1.124 110 D HN 0.672 nan 8.370 nan 0.000 0.475 111 C N 2.291 121.327 119.300 -0.439 0.000 3.115 111 C HA 0.808 5.268 4.460 -0.000 0.000 0.277 111 C C 0.909 175.812 174.990 -0.145 0.000 1.460 111 C CA 0.045 58.873 59.018 -0.317 0.000 1.789 111 C CB -0.875 26.681 27.740 -0.306 0.000 2.674 111 C HN 0.756 nan 8.230 nan 0.000 0.582 112 G N 1.171 109.896 108.800 -0.125 0.000 2.699 112 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 112 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 112 G C -0.061 174.805 174.900 -0.056 0.000 1.301 112 G CA -0.045 45.009 45.100 -0.076 0.000 0.816 112 G HN 0.458 nan 8.290 nan 0.000 0.595 113 E N -0.834 119.337 120.200 -0.048 0.000 2.427 113 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 113 E C 2.114 178.694 176.600 -0.033 0.000 1.028 113 E CA 1.285 57.659 56.400 -0.043 0.000 0.864 113 E CB 0.155 29.824 29.700 -0.053 0.000 0.813 113 E HN 1.101 nan 8.360 nan 0.000 0.514 114 V N -3.320 116.580 119.914 -0.024 0.000 3.159 114 V HA 0.561 4.681 4.120 -0.000 0.000 0.333 114 V C 0.119 176.216 176.094 0.004 0.000 1.424 114 V CA -0.411 61.881 62.300 -0.013 0.000 1.125 114 V CB 0.450 32.267 31.823 -0.011 0.000 1.075 114 V HN 0.034 nan 8.190 nan 0.000 0.482 115 A N 0.818 123.641 122.820 0.004 0.000 2.350 115 A HA 0.803 5.122 4.320 -0.000 0.000 0.324 115 A C -0.116 177.490 177.584 0.037 0.000 1.118 115 A CA -0.958 51.090 52.037 0.019 0.000 0.783 115 A CB 1.432 20.437 19.000 0.009 0.000 1.236 115 A HN 0.466 nan 8.150 nan 0.000 0.457 116 R N 2.827 123.360 120.500 0.056 0.000 2.389 116 R HA 0.357 4.697 4.340 -0.000 0.000 0.295 116 R C -2.145 174.223 176.300 0.114 0.000 1.075 116 R CA -1.377 54.771 56.100 0.080 0.000 1.005 116 R CB 0.429 30.773 30.300 0.074 0.000 0.987 116 R HN 0.571 nan 8.270 nan 0.000 0.452 117 P HA -0.065 nan 4.420 nan 0.000 0.265 117 P C -1.117 176.312 177.300 0.214 0.000 1.187 117 P CA 0.193 63.458 63.100 0.276 0.000 0.766 117 P CB 0.582 32.462 31.700 0.300 0.000 0.820 118 D N 1.784 122.347 120.400 0.272 0.000 2.411 118 D HA 0.111 4.751 4.640 -0.000 0.000 0.225 118 D C 1.307 177.605 176.300 -0.003 0.000 1.156 118 D CA -0.424 53.654 54.000 0.129 0.000 0.874 118 D CB 0.365 41.261 40.800 0.161 0.000 1.034 118 D HN -0.059 nan 8.370 nan 0.000 0.502 119 V N 3.682 123.596 119.914 -0.001 0.000 2.392 119 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 119 V C 2.258 178.314 176.094 -0.064 0.000 1.059 119 V CA 1.713 63.988 62.300 -0.042 0.000 1.051 119 V CB -0.585 31.235 31.823 -0.005 0.000 0.658 119 V HN 0.676 nan 8.190 nan 0.000 0.455 120 Q N -0.298 119.483 119.800 -0.032 0.000 2.119 120 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 120 Q C 2.474 178.437 176.000 -0.062 0.000 0.972 120 Q CA 1.674 57.460 55.803 -0.028 0.000 0.847 120 Q CB -0.364 28.372 28.738 -0.002 0.000 0.903 120 Q HN 0.693 nan 8.270 nan 0.000 0.433 121 A N 0.917 123.688 122.820 -0.081 0.000 1.930 121 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 121 A C 2.003 179.434 177.584 -0.255 0.000 1.175 121 A CA 1.025 52.992 52.037 -0.115 0.000 0.627 121 A CB -0.561 18.415 19.000 -0.041 0.000 0.815 121 A HN 0.293 nan 8.150 nan 0.000 0.443 122 I N -0.316 120.030 120.570 -0.374 0.000 2.286 122 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 122 I C 2.260 178.213 176.117 -0.274 0.000 1.115 122 I CA 1.862 62.927 61.300 -0.391 0.000 1.392 122 I CB -0.422 37.364 38.000 -0.358 0.000 1.065 122 I HN 0.425 nan 8.210 nan 0.000 0.418 123 D N 1.171 121.459 120.400 -0.187 0.000 2.117 123 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 123 D C 2.188 178.398 176.300 -0.150 0.000 0.987 123 D CA 1.503 55.420 54.000 -0.137 0.000 0.829 123 D CB 0.095 40.896 40.800 0.001 0.000 0.961 123 D HN 0.280 nan 8.370 nan 0.000 0.460 124 A N 0.328 123.081 122.820 -0.111 0.000 1.933 124 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 124 A C 2.222 179.724 177.584 -0.136 0.000 1.175 124 A CA 1.075 53.061 52.037 -0.086 0.000 0.628 124 A CB -0.604 18.363 19.000 -0.055 0.000 0.814 124 A HN 0.345 nan 8.150 nan 0.000 0.444 125 I N -0.165 120.291 120.570 -0.190 0.000 2.202 125 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 125 I C 2.481 178.429 176.117 -0.282 0.000 1.091 125 I CA 1.142 62.302 61.300 -0.234 0.000 1.368 125 I CB -1.401 36.461 38.000 -0.230 0.000 1.058 125 I HN 0.295 nan 8.210 nan 0.000 0.410 126 L N 0.572 121.558 121.223 -0.395 0.000 2.046 126 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 126 L C 2.344 178.957 176.870 -0.428 0.000 1.077 126 L CA 1.720 56.206 54.840 -0.589 0.000 0.747 126 L CB -0.753 40.565 42.059 -1.236 0.000 0.896 126 L HN 0.317 nan 8.230 nan 0.000 0.432 127 N N 0.228 118.770 118.700 -0.264 0.000 2.188 127 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 127 N C 1.735 177.236 175.510 -0.014 0.000 1.018 127 N CA 1.428 54.505 53.050 0.045 0.000 0.858 127 N CB -0.002 38.548 38.487 0.105 0.000 0.989 127 N HN 0.274 nan 8.380 nan 0.000 0.426 128 A N -1.069 121.705 122.820 -0.076 0.000 1.968 128 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 128 A C 0.571 178.106 177.584 -0.081 0.000 1.169 128 A CA 1.149 53.143 52.037 -0.072 0.000 0.638 128 A CB -0.134 18.811 19.000 -0.092 0.000 0.812 128 A HN 0.403 nan 8.150 nan 0.000 0.446 129 D N -1.645 118.687 120.400 -0.114 0.000 2.446 129 D HA 0.412 5.052 4.640 -0.000 0.000 0.251 129 D C -2.386 173.871 176.300 -0.071 0.000 1.137 129 D CA -2.043 51.898 54.000 -0.099 0.000 0.890 129 D CB 1.397 42.110 40.800 -0.146 0.000 1.071 129 D HN -0.053 nan 8.370 nan 0.000 0.528 130 P HA -0.038 nan 4.420 nan 0.000 0.230 130 P C 1.230 178.530 177.300 -0.001 0.000 1.158 130 P CA 0.865 63.963 63.100 -0.004 0.000 0.769 130 P CB 0.202 31.907 31.700 0.008 0.000 0.807 131 T N -3.545 111.003 114.554 -0.011 0.000 3.072 131 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 131 T C 0.829 175.539 174.700 0.016 0.000 1.127 131 T CA 0.199 62.300 62.100 0.002 0.000 1.107 131 T CB -0.894 67.971 68.868 -0.006 0.000 0.910 131 T HN -0.010 nan 8.240 nan 0.000 0.513 132 I N 3.091 123.663 120.570 0.003 0.000 2.533 132 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 132 I C 1.333 177.483 176.117 0.055 0.000 1.109 132 I CA -0.199 61.116 61.300 0.026 0.000 1.412 132 I CB 1.133 39.121 38.000 -0.019 0.000 1.396 132 I HN 0.346 nan 8.210 nan 0.000 0.543 133 S N 4.241 120.019 115.700 0.129 0.000 2.554 133 S HA 0.221 4.691 4.470 -0.000 0.000 0.227 133 S C 0.485 175.143 174.600 0.096 0.000 1.050 133 S CA -0.235 58.052 58.200 0.144 0.000 0.927 133 S CB 0.278 63.623 63.200 0.242 0.000 0.859 133 S HN 0.619 nan 8.310 nan 0.000 0.494 134 H N -0.034 119.070 119.070 0.058 0.000 2.797 134 H HA 0.629 5.185 4.556 -0.000 0.000 0.372 134 H C -1.329 174.057 175.328 0.096 0.000 1.168 134 H CA -0.934 55.167 56.048 0.089 0.000 1.163 134 H CB 1.988 31.795 29.762 0.076 0.000 1.778 134 H HN 0.132 nan 8.280 nan 0.000 0.551 135 I N 1.360 122.086 120.570 0.261 0.000 2.499 135 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 135 I C -0.359 175.953 176.117 0.325 0.000 1.048 135 I CA -0.480 60.961 61.300 0.235 0.000 1.062 135 I CB 1.891 39.981 38.000 0.151 0.000 1.238 135 I HN 0.582 nan 8.210 nan 0.000 0.426 139 H N 1.947 121.042 119.070 0.042 0.000 2.276 139 H HA 0.133 4.689 4.556 -0.000 0.000 0.307 139 H C 1.224 176.584 175.328 0.053 0.000 1.061 139 H CA 1.398 57.477 56.048 0.051 0.000 1.336 139 H CB 0.554 30.339 29.762 0.039 0.000 1.396 139 H HN 0.573 nan 8.280 nan 0.000 0.503 140 S N 1.187 116.882 115.700 -0.009 0.000 2.520 140 S HA 0.078 4.548 4.470 -0.000 0.000 0.324 140 S C -0.768 173.824 174.600 -0.013 0.000 1.069 140 S CA -0.777 57.364 58.200 -0.099 0.000 1.121 140 S CB 1.002 64.084 63.200 -0.197 0.000 0.971 140 S HN 0.319 nan 8.310 nan 0.000 0.463 141 E N 3.856 124.080 120.200 0.040 0.000 1.865 141 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 141 E C 0.879 177.538 176.600 0.098 0.000 1.177 141 E CA 0.014 56.483 56.400 0.115 0.000 0.932 141 E CB 0.561 30.324 29.700 0.105 0.000 1.066 141 E HN 0.733 nan 8.360 nan 0.000 0.405 142 T N 1.262 115.881 114.554 0.109 0.000 2.918 142 T HA -0.155 4.195 4.350 -0.000 0.000 0.271 142 T C 1.683 176.471 174.700 0.147 0.000 1.104 142 T CA 1.492 63.640 62.100 0.081 0.000 1.114 142 T CB 0.052 68.930 68.868 0.016 0.000 0.855 142 T HN 0.368 nan 8.240 nan 0.000 0.518 143 T N 2.098 116.781 114.554 0.214 0.000 2.635 143 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 143 T C 2.340 177.037 174.700 -0.005 0.000 1.040 143 T CA 1.989 64.134 62.100 0.076 0.000 1.156 143 T CB -0.498 68.359 68.868 -0.020 0.000 0.863 143 T HN 0.721 nan 8.240 nan 0.000 0.430 144 T N -2.206 112.330 114.554 -0.030 0.000 2.975 144 T HA 0.540 4.890 4.350 -0.000 0.000 0.257 144 T C 1.019 175.637 174.700 -0.137 0.000 1.003 144 T CA 0.425 62.466 62.100 -0.097 0.000 0.932 144 T CB 0.392 69.208 68.868 -0.088 0.000 1.087 144 T HN 0.743 nan 8.240 nan 0.000 0.512 148 N N 5.171 123.979 118.700 0.180 0.000 2.508 148 N HA 0.563 5.303 4.740 -0.000 0.000 0.285 148 N C -2.500 173.145 175.510 0.226 0.000 1.144 148 N CA -1.407 51.760 53.050 0.195 0.000 0.978 148 N CB 1.276 39.880 38.487 0.195 0.000 1.180 148 N HN 0.415 nan 8.380 nan 0.000 0.484 149 P HA 0.127 nan 4.420 nan 0.000 0.244 149 P C 1.039 178.417 177.300 0.131 0.000 1.769 149 P CA -0.112 63.069 63.100 0.134 0.000 1.102 149 P CB -0.487 31.275 31.700 0.104 0.000 1.937 150 I N 0.172 120.808 120.570 0.110 0.000 2.493 150 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 150 I C 1.587 177.809 176.117 0.175 0.000 1.160 150 I CA 1.238 62.626 61.300 0.147 0.000 1.445 150 I CB -0.787 37.158 38.000 -0.092 0.000 1.086 150 I HN 0.057 nan 8.210 nan 0.000 0.433 151 D N 2.058 122.513 120.400 0.090 0.000 2.084 151 D HA -0.270 4.370 4.640 -0.000 0.000 0.194 151 D C 1.767 178.118 176.300 0.086 0.000 0.990 151 D CA 1.776 55.828 54.000 0.088 0.000 0.826 151 D CB -0.710 40.124 40.800 0.057 0.000 0.971 151 D HN 0.588 nan 8.370 nan 0.000 0.453 152 E N 0.273 120.513 120.200 0.066 0.000 2.110 152 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 152 E C 2.443 179.044 176.600 0.002 0.000 0.988 152 E CA 0.766 57.190 56.400 0.041 0.000 0.804 152 E CB 0.088 29.813 29.700 0.041 0.000 0.745 152 E HN 0.156 nan 8.360 nan 0.000 0.458 153 V N 0.773 120.683 119.914 -0.007 0.000 2.548 153 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 153 V C 2.309 178.177 176.094 -0.377 0.000 1.055 153 V CA 1.809 64.034 62.300 -0.125 0.000 1.065 153 V CB -0.727 31.077 31.823 -0.031 0.000 0.681 153 V HN 0.393 nan 8.190 nan 0.000 0.462 154 G N -0.247 108.377 108.800 -0.292 0.000 2.422 154 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 154 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 154 G C 1.743 176.592 174.900 -0.084 0.000 1.140 154 G CA 0.943 45.858 45.100 -0.307 0.000 0.775 154 G HN 0.583 nan 8.290 nan 0.000 0.545 155 A N 0.620 123.437 122.820 -0.005 0.000 1.933 155 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 155 A C 2.403 179.962 177.584 -0.041 0.000 1.175 155 A CA 1.117 53.154 52.037 -0.002 0.000 0.628 155 A CB -0.341 18.681 19.000 0.036 0.000 0.814 155 A HN 0.355 nan 8.150 nan 0.000 0.444 156 L N -0.939 120.255 121.223 -0.048 0.000 2.056 156 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 156 L C 3.132 180.030 176.870 0.047 0.000 1.078 156 L CA 0.993 55.851 54.840 0.031 0.000 0.749 156 L CB -0.672 41.377 42.059 -0.018 0.000 0.901 156 L HN 0.448 nan 8.230 nan 0.000 0.433 157 A N -0.829 121.919 122.820 -0.121 0.000 1.908 157 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 157 A C 2.242 179.826 177.584 0.001 0.000 1.181 157 A CA 1.879 53.857 52.037 -0.098 0.000 0.627 157 A CB -1.031 17.808 19.000 -0.269 0.000 0.818 157 A HN 0.518 nan 8.150 nan 0.000 0.445 158 H N -0.827 118.120 119.070 -0.204 0.000 2.326 158 H HA -0.104 4.451 4.556 -0.000 0.000 0.301 158 H C 2.423 177.640 175.328 -0.186 0.000 1.081 158 H CA 1.492 57.372 56.048 -0.280 0.000 1.334 158 H CB -0.067 29.272 29.762 -0.706 0.000 1.385 158 H HN 0.490 nan 8.280 nan 0.000 0.504 159 R N -0.135 120.245 120.500 -0.200 0.000 2.105 159 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 159 R C 1.002 177.083 176.300 -0.366 0.000 1.135 159 R CA 1.733 57.645 56.100 -0.312 0.000 0.967 159 R CB -0.156 29.987 30.300 -0.260 0.000 0.861 159 R HN 0.382 nan 8.270 nan 0.000 0.442 160 Y N -0.592 119.623 120.300 -0.142 0.000 2.457 160 Y HA 0.280 4.830 4.550 -0.000 0.000 0.263 160 Y C 1.174 177.017 175.900 -0.096 0.000 1.164 160 Y CA 0.393 58.428 58.100 -0.108 0.000 1.274 160 Y CB 0.846 39.254 38.460 -0.088 0.000 1.097 160 Y HN 0.344 nan 8.280 nan 0.000 0.523 161 G N 1.085 109.881 108.800 -0.005 0.000 2.305 161 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 161 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 161 G C -0.092 174.819 174.900 0.019 0.000 1.036 161 G CA -0.039 45.057 45.100 -0.007 0.000 0.887 161 G HN 0.060 nan 8.290 nan 0.000 0.505 162 K N 0.208 120.627 120.400 0.033 0.000 2.118 162 K HA 0.541 4.861 4.320 -0.000 0.000 0.254 162 K C 0.505 177.103 176.600 -0.004 0.000 0.961 162 K CA -0.530 55.756 56.287 -0.002 0.000 0.876 162 K CB 1.083 33.590 32.500 0.011 0.000 1.077 162 K HN 0.091 nan 8.250 nan 0.000 0.440 163 T N 2.341 116.821 114.554 -0.122 0.000 2.799 163 T HA 0.037 4.387 4.350 -0.000 0.000 0.296 163 T C -0.440 174.358 174.700 0.164 0.000 0.947 163 T CA 0.087 62.149 62.100 -0.063 0.000 1.141 163 T CB -0.185 68.448 68.868 -0.391 0.000 0.891 163 T HN 0.213 nan 8.240 nan 0.000 0.533 164 Y N 4.587 124.946 120.300 0.099 0.000 2.335 164 Y HA 0.533 5.083 4.550 -0.000 0.000 0.339 164 Y C -0.559 175.457 175.900 0.194 0.000 0.987 164 Y CA -2.056 56.124 58.100 0.133 0.000 1.140 164 Y CB 0.283 38.813 38.460 0.117 0.000 1.173 164 Y HN 0.526 nan 8.280 nan 0.000 0.486 165 I N 6.821 127.507 120.570 0.192 0.000 2.378 165 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 165 I C -1.024 174.989 176.117 -0.173 0.000 0.992 165 I CA -0.944 60.386 61.300 0.050 0.000 1.154 165 I CB 1.641 39.709 38.000 0.114 0.000 1.315 165 I HN 0.233 nan 8.210 nan 0.000 0.448 166 V N 4.593 124.371 119.914 -0.226 0.000 2.531 166 V HA 0.246 4.366 4.120 -0.000 0.000 0.301 166 V C -0.550 175.491 176.094 -0.089 0.000 1.034 166 V CA -0.605 61.561 62.300 -0.222 0.000 0.865 166 V CB 2.078 33.679 31.823 -0.370 0.000 0.995 166 V HN 0.642 nan 8.190 nan 0.000 0.424 167 D N 4.111 124.492 120.400 -0.031 0.000 2.441 167 D HA 0.576 5.216 4.640 -0.000 0.000 0.221 167 D C 0.097 176.403 176.300 0.011 0.000 1.156 167 D CA 0.139 54.126 54.000 -0.023 0.000 0.896 167 D CB 1.267 42.066 40.800 -0.000 0.000 1.028 167 D HN 0.708 nan 8.370 nan 0.000 0.509 171 S N 0.195 115.918 115.700 0.039 0.000 2.930 171 S HA 0.423 4.893 4.470 -0.000 0.000 0.253 171 S C 0.090 174.792 174.600 0.172 0.000 1.083 171 S CA -0.237 57.992 58.200 0.049 0.000 0.836 171 S CB -0.452 62.691 63.200 -0.094 0.000 0.814 171 S HN 0.464 nan 8.310 nan 0.000 0.467 172 F N 4.333 124.346 119.950 0.105 0.000 2.602 172 F HA 0.450 4.977 4.527 -0.000 0.000 0.385 172 F C 1.513 177.400 175.800 0.145 0.000 1.063 172 F CA 1.316 59.395 58.000 0.132 0.000 1.233 172 F CB 0.040 39.138 39.000 0.164 0.000 1.067 172 F HN 0.601 nan 8.300 nan 0.000 0.564 173 G N 3.626 112.076 108.800 -0.584 0.000 2.258 173 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.233 173 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.233 173 G C 1.011 175.814 174.900 -0.161 0.000 1.006 173 G CA 0.183 45.037 45.100 -0.410 0.000 0.620 173 G HN 1.447 nan 8.290 nan 0.000 0.511 174 G N -0.429 108.359 108.800 -0.019 0.000 2.944 174 G HA2 0.562 4.522 3.960 -0.000 0.000 0.220 174 G HA3 0.562 4.522 3.960 -0.000 0.000 0.220 174 G C 0.330 175.290 174.900 0.101 0.000 1.100 174 G CA 0.421 45.585 45.100 0.106 0.000 0.780 174 G HN 0.622 nan 8.290 nan 0.000 0.539 175 I N 1.316 121.871 120.570 -0.025 0.000 2.478 175 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 175 I C -2.397 173.609 176.117 -0.186 0.000 1.042 175 I CA -1.933 59.258 61.300 -0.182 0.000 1.067 175 I CB 2.531 40.498 38.000 -0.054 0.000 1.233 175 I HN -0.150 nan 8.210 nan 0.000 0.431 179 I N 0.736 121.193 120.570 -0.188 0.000 2.567 179 I HA -0.026 4.144 4.170 -0.000 0.000 0.257 179 I C 1.742 177.711 176.117 -0.247 0.000 1.184 179 I CA 1.236 62.408 61.300 -0.214 0.000 1.451 179 I CB -0.134 37.716 38.000 -0.249 0.000 1.089 179 I HN 0.214 nan 8.210 nan 0.000 0.441 180 A N 1.722 124.339 122.820 -0.338 0.000 1.872 180 A HA 0.159 4.479 4.320 -0.000 0.000 0.214 180 A C 2.582 180.007 177.584 -0.265 0.000 1.187 180 A CA 1.444 53.357 52.037 -0.207 0.000 0.614 180 A CB -0.936 17.962 19.000 -0.171 0.000 0.826 180 A HN 0.542 nan 8.150 nan 0.000 0.442 181 A N -0.461 122.198 122.820 -0.268 0.000 2.019 181 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 181 A C 1.906 179.207 177.584 -0.471 0.000 1.164 181 A CA 1.266 53.102 52.037 -0.335 0.000 0.644 181 A CB -0.497 18.393 19.000 -0.184 0.000 0.805 181 A HN 0.458 nan 8.150 nan 0.000 0.449 182 L N -1.536 119.514 121.223 -0.288 0.000 2.591 182 L HA 0.070 4.410 4.340 -0.000 0.000 0.228 182 L C 0.234 177.127 176.870 0.039 0.000 1.133 182 L CA 0.018 54.797 54.840 -0.103 0.000 0.880 182 L CB -0.474 41.580 42.059 -0.008 0.000 1.033 182 L HN 0.550 nan 8.230 nan 0.000 0.450 183 H N -1.193 117.917 119.070 0.065 0.000 2.899 183 H HA -0.121 4.435 4.556 -0.000 0.000 0.282 183 H C 0.311 175.799 175.328 0.268 0.000 1.198 183 H CA 0.491 56.599 56.048 0.101 0.000 1.140 183 H CB -2.043 27.738 29.762 0.031 0.000 1.317 183 H HN 0.315 nan 8.280 nan 0.000 0.375 184 I N 1.624 122.345 120.570 0.252 0.000 2.371 184 I HA 0.009 4.179 4.170 -0.000 0.000 0.290 184 I C 1.345 177.558 176.117 0.160 0.000 1.028 184 I CA 0.142 61.530 61.300 0.146 0.000 1.345 184 I CB 0.940 38.892 38.000 -0.079 0.000 1.407 184 I HN 0.037 nan 8.210 nan 0.000 0.501 185 D N 4.769 125.225 120.400 0.094 0.000 2.277 185 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 185 D C -0.512 175.528 176.300 -0.432 0.000 0.970 185 D CA 1.315 55.240 54.000 -0.125 0.000 0.874 185 D CB 0.464 41.224 40.800 -0.067 0.000 0.982 185 D HN 0.367 nan 8.370 nan 0.000 0.504 186 Y N 0.799 121.103 120.300 0.006 0.000 2.322 186 Y HA 0.297 4.847 4.550 -0.000 0.000 0.324 186 Y C -0.514 175.339 175.900 -0.077 0.000 1.027 186 Y CA -0.798 57.286 58.100 -0.026 0.000 1.179 186 Y CB 1.995 40.444 38.460 -0.019 0.000 1.136 186 Y HN -0.203 nan 8.280 nan 0.000 0.449 187 L N 6.156 127.392 121.223 0.021 0.000 2.280 187 L HA 0.601 4.941 4.340 -0.000 0.000 0.287 187 L C -0.968 175.844 176.870 -0.097 0.000 1.023 187 L CA -0.497 54.296 54.840 -0.078 0.000 0.819 187 L CB 0.529 42.499 42.059 -0.149 0.000 1.212 187 L HN 0.640 nan 8.230 nan 0.000 0.420 188 I N 4.013 124.512 120.570 -0.118 0.000 2.377 188 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 188 I C 0.249 176.186 176.117 -0.300 0.000 0.987 188 I CA -0.121 61.068 61.300 -0.185 0.000 1.185 188 I CB 1.884 39.812 38.000 -0.120 0.000 1.341 188 I HN 0.595 nan 8.210 nan 0.000 0.455 189 S N 3.114 118.451 115.700 -0.604 0.000 2.656 189 S HA 0.549 5.019 4.470 -0.000 0.000 0.273 189 S C -1.006 173.014 174.600 -0.967 0.000 1.168 189 S CA -0.464 57.355 58.200 -0.635 0.000 0.817 189 S CB 2.039 65.021 63.200 -0.363 0.000 1.146 189 S HN 0.612 nan 8.310 nan 0.000 0.475 190 S N 0.293 115.689 115.700 -0.507 0.000 2.654 190 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 190 S C 0.833 175.340 174.600 -0.155 0.000 1.180 190 S CA 0.074 58.043 58.200 -0.385 0.000 1.021 190 S CB 1.221 64.299 63.200 -0.203 0.000 1.018 190 S HN 1.010 nan 8.310 nan 0.000 0.532 191 A N 2.238 124.904 122.820 -0.257 0.000 2.147 191 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 191 A C 1.189 178.828 177.584 0.091 0.000 1.160 191 A CA 0.389 52.318 52.037 -0.180 0.000 0.781 191 A CB -0.328 18.059 19.000 -1.022 0.000 0.842 191 A HN 0.897 nan 8.150 nan 0.000 0.475 192 N N -0.908 117.790 118.700 -0.003 0.000 2.328 192 N HA 0.153 4.893 4.740 -0.000 0.000 0.247 192 N C 0.214 175.745 175.510 0.035 0.000 1.165 192 N CA -0.182 52.892 53.050 0.040 0.000 0.873 192 N CB 0.522 39.005 38.487 -0.007 0.000 1.125 192 N HN 0.338 nan 8.380 nan 0.000 0.513 193 K N 0.049 120.486 120.400 0.062 0.000 4.675 193 K HA 0.305 4.625 4.320 -0.000 0.000 0.244 193 K C 1.297 177.959 176.600 0.104 0.000 1.075 193 K CA -0.130 56.178 56.287 0.035 0.000 1.964 193 K CB -0.297 32.198 32.500 -0.009 0.000 2.954 193 K HN -0.040 nan 8.250 nan 0.000 0.670 194 C N 1.801 121.188 119.300 0.145 0.000 2.403 194 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 194 C C 2.562 177.673 174.990 0.203 0.000 1.269 194 C CA 0.736 59.910 59.018 0.259 0.000 1.774 194 C CB -0.939 26.958 27.740 0.261 0.000 1.993 194 C HN 0.429 nan 8.230 nan 0.000 0.496 195 I N -0.100 120.590 120.570 0.199 0.000 2.830 195 I HA -0.130 4.040 4.170 -0.000 0.000 0.263 195 I C 0.996 177.190 176.117 0.129 0.000 1.230 195 I CA 0.930 62.325 61.300 0.158 0.000 1.480 195 I CB -0.480 37.713 38.000 0.321 0.000 1.095 195 I HN 0.468 nan 8.210 nan 0.000 0.455 196 Q N 0.381 120.277 119.800 0.160 0.000 2.487 196 Q HA -0.158 4.182 4.340 -0.000 0.000 0.279 196 Q C 0.493 176.580 176.000 0.144 0.000 1.228 196 Q CA 0.208 56.090 55.803 0.131 0.000 0.873 196 Q CB -2.036 26.768 28.738 0.110 0.000 1.260 196 Q HN 0.686 nan 8.270 nan 0.000 0.471 197 G N -0.251 108.680 108.800 0.217 0.000 2.606 197 G HA2 0.715 4.675 3.960 -0.000 0.000 0.262 197 G HA3 0.715 4.675 3.960 -0.000 0.000 0.262 197 G C 0.038 175.053 174.900 0.191 0.000 1.394 197 G CA 0.017 45.282 45.100 0.275 0.000 1.044 197 G HN 0.489 nan 8.290 nan 0.000 0.553 198 V N -2.224 117.807 119.914 0.196 0.000 2.919 198 V HA 0.748 4.868 4.120 -0.000 0.000 0.316 198 V C -2.389 173.744 176.094 0.066 0.000 1.077 198 V CA -2.319 60.054 62.300 0.122 0.000 0.977 198 V CB 1.832 33.737 31.823 0.136 0.000 1.039 198 V HN 0.639 nan 8.190 nan 0.000 0.441 199 P HA 0.452 nan 4.420 nan 0.000 0.270 199 P C 0.521 177.836 177.300 0.024 0.000 1.223 199 P CA 1.051 64.135 63.100 -0.027 0.000 0.785 199 P CB 1.367 33.054 31.700 -0.021 0.000 0.923 200 G N 0.292 109.095 108.800 0.005 0.000 3.511 200 G HA2 0.050 4.010 3.960 -0.000 0.000 0.218 200 G HA3 0.050 4.010 3.960 -0.000 0.000 0.218 200 G C -0.395 174.639 174.900 0.223 0.000 1.001 200 G CA 0.020 45.196 45.100 0.127 0.000 0.877 200 G HN 0.638 nan 8.290 nan 0.000 0.450 201 F N -0.417 119.538 119.950 0.009 0.000 2.713 201 F HA 0.921 5.448 4.527 -0.000 0.000 0.311 201 F C -0.441 175.366 175.800 0.012 0.000 1.141 201 F CA -1.171 56.864 58.000 0.059 0.000 0.939 201 F CB 0.907 40.044 39.000 0.229 0.000 1.325 201 F HN 0.774 nan 8.300 nan 0.000 0.453 202 A N 0.946 123.787 122.820 0.035 0.000 2.483 202 A HA 0.988 5.308 4.320 -0.000 0.000 0.286 202 A C -1.712 175.930 177.584 0.095 0.000 1.207 202 A CA -0.588 51.332 52.037 -0.194 0.000 0.764 202 A CB 1.588 20.460 19.000 -0.213 0.000 1.341 202 A HN 1.439 nan 8.150 nan 0.000 0.428 203 F N -2.697 117.234 119.950 -0.031 0.000 2.685 203 F HA 0.800 5.327 4.527 -0.000 0.000 0.315 203 F C -1.243 174.531 175.800 -0.044 0.000 1.126 203 F CA -1.314 56.683 58.000 -0.004 0.000 0.950 203 F CB 1.354 40.357 39.000 0.004 0.000 1.360 203 F HN 0.343 nan 8.300 nan 0.000 0.469 204 V N 2.537 122.583 119.914 0.220 0.000 2.569 204 V HA 0.438 4.558 4.120 -0.000 0.000 0.301 204 V C -0.545 175.618 176.094 0.116 0.000 1.044 204 V CA -0.672 61.697 62.300 0.115 0.000 0.874 204 V CB 1.779 33.662 31.823 0.100 0.000 1.002 204 V HN 0.712 nan 8.190 nan 0.000 0.424 205 I N 4.437 125.046 120.570 0.064 0.000 2.307 205 I HA 0.756 4.926 4.170 -0.000 0.000 0.289 205 I C 0.387 176.516 176.117 0.019 0.000 1.021 205 I CA -0.159 61.154 61.300 0.023 0.000 1.224 205 I CB 1.413 39.382 38.000 -0.052 0.000 1.376 205 I HN 0.717 nan 8.210 nan 0.000 0.470 206 A N 6.520 129.302 122.820 -0.063 0.000 2.423 206 A HA 0.631 4.951 4.320 -0.000 0.000 0.304 206 A C -0.353 176.942 177.584 -0.482 0.000 1.104 206 A CA -0.837 51.014 52.037 -0.310 0.000 0.757 206 A CB 1.446 20.127 19.000 -0.532 0.000 1.313 206 A HN 0.731 nan 8.150 nan 0.000 0.423 207 R N 0.760 120.753 120.500 -0.846 0.000 2.351 207 R HA 0.068 4.408 4.340 -0.000 0.000 0.318 207 R C 0.883 176.765 176.300 -0.698 0.000 1.055 207 R CA 0.240 55.655 56.100 -1.141 0.000 0.968 207 R CB 0.311 30.043 30.300 -0.947 0.000 0.974 207 R HN 0.986 nan 8.270 nan 0.000 0.439 208 E N 3.043 122.913 120.200 -0.550 0.000 2.130 208 E HA -0.349 4.001 4.350 -0.000 0.000 0.196 208 E C 1.482 177.904 176.600 -0.297 0.000 0.998 208 E CA 1.709 57.858 56.400 -0.417 0.000 0.806 208 E CB 0.162 29.765 29.700 -0.163 0.000 0.738 208 E HN 0.740 nan 8.360 nan 0.000 0.459 209 Q N -0.169 119.486 119.800 -0.240 0.000 2.181 209 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 209 Q C 1.812 177.739 176.000 -0.122 0.000 0.980 209 Q CA 1.406 57.127 55.803 -0.136 0.000 0.862 209 Q CB 0.173 28.838 28.738 -0.123 0.000 0.905 209 Q HN 0.072 nan 8.270 nan 0.000 0.429 210 K N 0.312 120.593 120.400 -0.200 0.000 2.021 210 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 210 K C 2.105 178.694 176.600 -0.018 0.000 1.047 210 K CA 0.559 56.786 56.287 -0.100 0.000 0.943 210 K CB -0.575 31.815 32.500 -0.184 0.000 0.725 210 K HN 0.301 nan 8.250 nan 0.000 0.439 211 L N 1.183 122.307 121.223 -0.164 0.000 2.079 211 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 211 L C 2.242 179.109 176.870 -0.006 0.000 1.081 211 L CA 1.266 56.039 54.840 -0.112 0.000 0.752 211 L CB -0.421 41.309 42.059 -0.549 0.000 0.896 211 L HN 0.120 nan 8.230 nan 0.000 0.433 212 A N -0.417 122.367 122.820 -0.060 0.000 2.084 212 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 212 A C 1.935 179.661 177.584 0.236 0.000 1.161 212 A CA 1.637 53.828 52.037 0.256 0.000 0.653 212 A CB -0.560 18.555 19.000 0.191 0.000 0.802 212 A HN 0.517 nan 8.150 nan 0.000 0.457 213 A N -2.200 120.665 122.820 0.075 0.000 2.460 213 A HA 0.354 4.674 4.320 -0.000 0.000 0.258 213 A C 1.066 178.501 177.584 -0.247 0.000 1.300 213 A CA 0.396 52.412 52.037 -0.035 0.000 0.913 213 A CB -0.692 18.316 19.000 0.013 0.000 1.031 213 A HN 0.487 nan 8.150 nan 0.000 0.512 214 C N 0.186 119.300 119.300 -0.310 0.000 2.780 214 C HA 0.221 4.681 4.460 -0.000 0.000 0.287 214 C C 1.030 175.482 174.990 -0.897 0.000 1.288 214 C CA -0.611 57.974 59.018 -0.720 0.000 1.713 214 C CB -1.745 25.908 27.740 -0.145 0.000 1.955 214 C HN 0.587 nan 8.230 nan 0.000 0.613 215 K N 1.137 120.837 120.400 -1.166 0.000 2.484 215 K HA 0.308 4.628 4.320 -0.000 0.000 0.280 215 K C 1.323 177.645 176.600 -0.465 0.000 1.013 215 K CA 1.319 56.923 56.287 -1.138 0.000 1.029 215 K CB -0.010 31.880 32.500 -1.018 0.000 0.902 215 K HN 0.510 nan 8.250 nan 0.000 0.481 216 G N 3.229 111.899 108.800 -0.216 0.000 2.179 216 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 216 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 216 G C 0.681 175.630 174.900 0.081 0.000 0.977 216 G CA 0.721 45.797 45.100 -0.039 0.000 0.641 216 G HN 0.959 nan 8.290 nan 0.000 0.533 217 H N 0.182 119.220 119.070 -0.053 0.000 2.326 217 H HA 0.126 4.681 4.556 -0.000 0.000 0.301 217 H C 2.084 177.404 175.328 -0.014 0.000 1.081 217 H CA 0.842 56.870 56.048 -0.032 0.000 1.334 217 H CB 0.075 29.817 29.762 -0.033 0.000 1.385 217 H HN 0.422 nan 8.280 nan 0.000 0.504 218 S N 0.351 116.138 115.700 0.145 0.000 2.549 218 S HA 0.034 4.504 4.470 -0.000 0.000 0.283 218 S C 1.094 175.736 174.600 0.069 0.000 1.320 218 S CA -0.458 57.796 58.200 0.090 0.000 1.058 218 S CB 0.657 63.918 63.200 0.101 0.000 0.882 218 S HN 0.323 nan 8.310 nan 0.000 0.498 219 R N 2.097 122.624 120.500 0.046 0.000 2.334 219 R HA 0.146 4.486 4.340 -0.000 0.000 0.216 219 R C 0.197 176.524 176.300 0.045 0.000 0.905 219 R CA -0.008 56.115 56.100 0.038 0.000 1.064 219 R CB 0.384 30.695 30.300 0.019 0.000 1.046 219 R HN 0.497 nan 8.270 nan 0.000 0.508 220 S N 0.653 116.386 115.700 0.056 0.000 2.449 220 S HA 0.178 4.648 4.470 -0.000 0.000 0.310 220 S C 0.642 175.308 174.600 0.110 0.000 1.096 220 S CA -0.687 57.554 58.200 0.068 0.000 1.095 220 S CB 1.453 64.684 63.200 0.051 0.000 1.007 220 S HN 0.153 nan 8.310 nan 0.000 0.474 221 L N 5.449 126.751 121.223 0.132 0.000 2.044 221 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 221 L C 2.357 179.397 176.870 0.285 0.000 1.075 221 L CA 1.982 56.943 54.840 0.200 0.000 0.747 221 L CB -0.997 41.191 42.059 0.214 0.000 0.903 221 L HN 0.756 nan 8.230 nan 0.000 0.435 222 S N -0.287 115.583 115.700 0.283 0.000 2.370 222 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 222 S C 1.552 176.322 174.600 0.283 0.000 1.033 222 S CA 1.558 59.979 58.200 0.368 0.000 1.011 222 S CB -0.370 62.978 63.200 0.248 0.000 0.852 222 S HN 0.430 nan 8.310 nan 0.000 0.457 223 L N 1.377 122.713 121.223 0.188 0.000 2.791 223 L HA 0.273 4.613 4.340 -0.000 0.000 0.239 223 L C 0.063 177.010 176.870 0.128 0.000 1.203 223 L CA -0.213 54.717 54.840 0.151 0.000 1.002 223 L CB -0.148 41.967 42.059 0.093 0.000 1.295 223 L HN 0.062 nan 8.230 nan 0.000 0.504 224 D N 1.294 121.780 120.400 0.144 0.000 2.383 224 D HA 0.009 4.649 4.640 -0.000 0.000 0.245 224 D C 0.960 177.347 176.300 0.145 0.000 1.263 224 D CA -0.064 54.022 54.000 0.143 0.000 0.936 224 D CB 1.216 42.110 40.800 0.156 0.000 1.053 224 D HN 0.043 nan 8.370 nan 0.000 0.507 225 L N 5.471 126.778 121.223 0.140 0.000 2.131 225 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 225 L C 1.746 178.730 176.870 0.190 0.000 1.092 225 L CA 1.499 56.421 54.840 0.136 0.000 0.759 225 L CB -0.726 41.396 42.059 0.105 0.000 0.903 225 L HN 0.551 nan 8.230 nan 0.000 0.435 226 Y N -0.358 120.015 120.300 0.122 0.000 2.163 226 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 226 Y C 2.363 178.379 175.900 0.194 0.000 1.136 226 Y CA 1.721 59.935 58.100 0.191 0.000 1.147 226 Y CB -0.448 38.078 38.460 0.110 0.000 0.987 226 Y HN 0.176 nan 8.280 nan 0.000 0.509 227 A N -0.022 122.937 122.820 0.232 0.000 1.933 227 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 227 A C 2.140 179.691 177.584 -0.055 0.000 1.175 227 A CA 1.849 53.937 52.037 0.085 0.000 0.628 227 A CB -0.898 18.180 19.000 0.130 0.000 0.814 227 A HN 0.611 nan 8.150 nan 0.000 0.444 228 Q N -1.333 118.457 119.800 -0.017 0.000 2.050 228 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 228 Q C 1.784 177.730 176.000 -0.090 0.000 0.980 228 Q CA 2.265 58.025 55.803 -0.073 0.000 0.840 228 Q CB -0.503 28.223 28.738 -0.020 0.000 0.898 228 Q HN 0.754 nan 8.270 nan 0.000 0.424 229 W N 0.656 121.820 121.300 -0.228 0.000 2.355 229 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 229 W C 1.924 178.258 176.519 -0.307 0.000 1.206 229 W CA 1.522 58.711 57.345 -0.259 0.000 1.284 229 W CB -0.250 29.068 29.460 -0.237 0.000 1.145 229 W HN 0.044 nan 8.180 nan 0.000 0.502 230 R N 0.472 120.629 120.500 -0.570 0.000 2.091 230 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 230 R C 1.576 177.570 176.300 -0.511 0.000 1.136 230 R CA 1.193 56.847 56.100 -0.743 0.000 0.959 230 R CB -1.731 28.221 30.300 -0.580 0.000 0.856 230 R HN 0.240 nan 8.270 nan 0.000 0.437 234 D N 1.138 121.281 120.400 -0.428 0.000 2.249 234 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 234 D C 0.356 176.436 176.300 -0.368 0.000 0.962 234 D CA 0.764 54.553 54.000 -0.352 0.000 0.860 234 D CB -0.092 40.550 40.800 -0.264 0.000 0.955 234 D HN 0.167 nan 8.370 nan 0.000 0.505 235 N N 0.774 119.281 118.700 -0.321 0.000 2.535 235 N HA 0.044 4.784 4.740 -0.000 0.000 0.294 235 N C -0.838 174.566 175.510 -0.177 0.000 1.408 235 N CA -0.281 52.627 53.050 -0.236 0.000 0.927 235 N CB 0.144 38.563 38.487 -0.112 0.000 1.276 235 N HN 0.045 nan 8.380 nan 0.000 0.505 236 H N 0.317 119.297 119.070 -0.150 0.000 2.527 236 H HA -0.199 4.357 4.556 -0.000 0.000 0.321 236 H C 1.389 176.628 175.328 -0.147 0.000 1.092 236 H CA 1.117 57.078 56.048 -0.145 0.000 1.118 236 H CB -1.423 28.257 29.762 -0.137 0.000 1.536 236 H HN 0.758 nan 8.280 nan 0.000 0.407 237 G N -0.301 108.428 108.800 -0.118 0.000 2.176 237 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.253 237 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.253 237 G C 0.404 175.235 174.900 -0.115 0.000 0.979 237 G CA 0.537 45.546 45.100 -0.151 0.000 0.641 237 G HN 0.660 nan 8.290 nan 0.000 0.530 238 K N 0.058 120.434 120.400 -0.041 0.000 2.448 238 K HA 0.290 4.610 4.320 -0.000 0.000 0.278 238 K C -0.028 176.633 176.600 0.102 0.000 1.009 238 K CA -0.517 55.829 56.287 0.099 0.000 0.995 238 K CB 0.163 32.705 32.500 0.069 0.000 0.917 238 K HN 0.176 nan 8.250 nan 0.000 0.481 239 W N 3.785 125.080 121.300 -0.009 0.000 2.316 239 W HA 0.293 4.953 4.660 -0.000 0.000 0.321 239 W C 1.311 177.782 176.519 -0.080 0.000 1.203 239 W CA -0.683 56.638 57.345 -0.040 0.000 1.214 239 W CB 0.559 30.031 29.460 0.020 0.000 1.169 239 W HN 0.695 nan 8.180 nan 0.000 0.561 240 R N 0.793 121.276 120.500 -0.029 0.000 2.091 240 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 240 R C 0.052 176.269 176.300 -0.139 0.000 1.136 240 R CA 1.141 57.072 56.100 -0.281 0.000 0.959 240 R CB -0.297 29.526 30.300 -0.796 0.000 0.856 240 R HN 0.224 nan 8.270 nan 0.000 0.437 241 F N -0.960 119.116 119.950 0.209 0.000 2.631 241 F HA 0.288 4.815 4.527 -0.000 0.000 0.350 241 F C 0.734 176.600 175.800 0.109 0.000 1.080 241 F CA -1.646 56.441 58.000 0.145 0.000 1.026 241 F CB -0.079 38.998 39.000 0.128 0.000 1.347 241 F HN -0.325 nan 8.300 nan 0.000 0.501 242 T N 1.294 116.005 114.554 0.260 0.000 2.933 242 T HA 0.351 4.701 4.350 -0.000 0.000 0.306 242 T C 0.030 174.692 174.700 -0.063 0.000 1.045 242 T CA -0.023 62.113 62.100 0.060 0.000 1.143 242 T CB -0.086 68.802 68.868 0.033 0.000 1.003 242 T HN 0.663 nan 8.240 nan 0.000 0.540 243 S N 3.264 118.771 115.700 -0.322 0.000 2.607 243 S HA 0.598 5.068 4.470 -0.000 0.000 0.303 243 S C -2.804 171.514 174.600 -0.470 0.000 1.086 243 S CA -1.773 56.003 58.200 -0.707 0.000 0.995 243 S CB 1.827 63.938 63.200 -1.815 0.000 1.084 243 S HN 0.479 nan 8.310 nan 0.000 0.507 244 P HA 0.134 nan 4.420 nan 0.000 0.237 244 P C 1.318 178.550 177.300 -0.114 0.000 1.788 244 P CA -0.180 62.844 63.100 -0.126 0.000 1.061 244 P CB -0.411 31.294 31.700 0.008 0.000 1.967 245 T N -1.258 113.164 114.554 -0.221 0.000 2.649 245 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 245 T C 1.608 176.251 174.700 -0.095 0.000 1.036 245 T CA 1.387 63.328 62.100 -0.264 0.000 1.157 245 T CB -1.266 67.212 68.868 -0.649 0.000 0.861 245 T HN 0.363 nan 8.240 nan 0.000 0.445 246 H N 1.626 120.709 119.070 0.022 0.000 2.321 246 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 246 H C 3.012 178.435 175.328 0.159 0.000 1.087 246 H CA 2.095 58.200 56.048 0.095 0.000 1.319 246 H CB -0.827 28.971 29.762 0.061 0.000 1.379 246 H HN 0.715 nan 8.280 nan 0.000 0.501 247 T N -0.742 113.988 114.554 0.293 0.000 2.915 247 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 247 T C 2.240 177.214 174.700 0.457 0.000 1.071 247 T CA 0.982 63.287 62.100 0.342 0.000 1.132 247 T CB -0.793 68.285 68.868 0.349 0.000 0.878 247 T HN 0.045 nan 8.240 nan 0.000 0.479 248 V N 0.987 121.087 119.914 0.309 0.000 2.453 248 V HA -0.008 4.112 4.120 -0.000 0.000 0.247 248 V C 2.614 178.907 176.094 0.332 0.000 1.048 248 V CA 1.023 63.478 62.300 0.257 0.000 1.049 248 V CB -0.702 31.165 31.823 0.073 0.000 0.672 248 V HN 0.330 nan 8.190 nan 0.000 0.457 249 L N 0.532 121.918 121.223 0.273 0.000 2.083 249 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 249 L C 2.595 179.614 176.870 0.249 0.000 1.083 249 L CA 2.203 57.182 54.840 0.232 0.000 0.752 249 L CB -1.210 40.978 42.059 0.217 0.000 0.899 249 L HN 0.290 nan 8.230 nan 0.000 0.433 250 A N -1.472 121.523 122.820 0.292 0.000 1.933 250 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 250 A C 2.260 180.026 177.584 0.302 0.000 1.175 250 A CA 1.424 53.623 52.037 0.270 0.000 0.628 250 A CB -0.890 18.271 19.000 0.268 0.000 0.814 250 A HN 0.375 nan 8.150 nan 0.000 0.444 251 F N 0.951 121.057 119.950 0.260 0.000 2.146 251 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 251 F C 2.510 178.421 175.800 0.184 0.000 1.096 251 F CA 0.829 58.993 58.000 0.274 0.000 1.275 251 F CB -0.477 38.827 39.000 0.507 0.000 1.008 251 F HN 0.250 nan 8.300 nan 0.000 0.480 252 A N -0.268 122.652 122.820 0.167 0.000 1.877 252 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 252 A C 2.102 179.659 177.584 -0.045 0.000 1.186 252 A CA 1.865 53.911 52.037 0.016 0.000 0.620 252 A CB -1.005 18.037 19.000 0.070 0.000 0.822 252 A HN 0.483 nan 8.150 nan 0.000 0.443 253 Q N -0.158 119.655 119.800 0.022 0.000 2.167 253 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 253 Q C 1.944 177.929 176.000 -0.025 0.000 0.970 253 Q CA 1.934 57.747 55.803 0.016 0.000 0.855 253 Q CB -0.584 28.197 28.738 0.072 0.000 0.911 253 Q HN 0.559 nan 8.270 nan 0.000 0.438 254 A N 0.037 122.823 122.820 -0.057 0.000 1.898 254 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 254 A C 2.077 179.550 177.584 -0.185 0.000 1.181 254 A CA 1.263 53.245 52.037 -0.093 0.000 0.620 254 A CB -0.686 18.266 19.000 -0.080 0.000 0.819 254 A HN 0.450 nan 8.150 nan 0.000 0.442 255 L N -0.691 120.340 121.223 -0.320 0.000 2.046 255 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 255 L C 2.564 179.343 176.870 -0.151 0.000 1.077 255 L CA 1.690 56.358 54.840 -0.287 0.000 0.747 255 L CB -0.396 41.458 42.059 -0.341 0.000 0.896 255 L HN 0.366 nan 8.230 nan 0.000 0.432 256 K N -0.099 120.235 120.400 -0.110 0.000 2.097 256 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 256 K C 1.934 178.504 176.600 -0.050 0.000 1.049 256 K CA 1.304 57.552 56.287 -0.066 0.000 0.933 256 K CB -0.069 32.405 32.500 -0.042 0.000 0.717 256 K HN 0.347 nan 8.250 nan 0.000 0.442 257 E N 0.560 120.733 120.200 -0.045 0.000 2.208 257 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 257 E C 1.826 178.406 176.600 -0.034 0.000 0.988 257 E CA 0.334 56.721 56.400 -0.022 0.000 0.828 257 E CB 0.091 29.793 29.700 0.003 0.000 0.763 257 E HN 0.101 nan 8.360 nan 0.000 0.478 258 L N 0.653 121.837 121.223 -0.064 0.000 2.072 258 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 258 L C 2.122 178.946 176.870 -0.076 0.000 1.079 258 L CA 1.864 56.656 54.840 -0.080 0.000 0.752 258 L CB -0.523 41.469 42.059 -0.112 0.000 0.906 258 L HN -0.003 nan 8.230 nan 0.000 0.436 259 A N -0.543 122.234 122.820 -0.072 0.000 1.898 259 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 259 A C 2.192 179.749 177.584 -0.044 0.000 1.181 259 A CA 1.479 53.480 52.037 -0.061 0.000 0.620 259 A CB -0.492 18.474 19.000 -0.058 0.000 0.819 259 A HN 0.382 nan 8.150 nan 0.000 0.442 260 K N -0.128 120.251 120.400 -0.035 0.000 2.209 260 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 260 K C 1.778 178.367 176.600 -0.017 0.000 1.048 260 K CA 1.451 57.725 56.287 -0.022 0.000 0.940 260 K CB -0.282 32.209 32.500 -0.014 0.000 0.729 260 K HN 0.796 nan 8.250 nan 0.000 0.451 261 E N -0.307 119.880 120.200 -0.021 0.000 2.274 261 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 261 E C 0.556 177.139 176.600 -0.028 0.000 0.996 261 E CA 0.910 57.301 56.400 -0.015 0.000 0.840 261 E CB 0.231 29.917 29.700 -0.022 0.000 0.772 261 E HN 0.388 nan 8.360 nan 0.000 0.491 262 G N -0.640 108.136 108.800 -0.040 0.000 2.200 262 G HA2 0.001 3.961 3.960 -0.000 0.000 0.145 262 G HA3 0.001 3.961 3.960 -0.000 0.000 0.145 262 G C 0.507 175.374 174.900 -0.055 0.000 1.021 262 G CA -0.185 44.891 45.100 -0.040 0.000 0.720 262 G HN 0.799 nan 8.290 nan 0.000 0.494 263 G N -1.617 107.140 108.800 -0.072 0.000 2.760 263 G HA2 0.062 4.022 3.960 -0.000 0.000 0.246 263 G HA3 0.062 4.022 3.960 -0.000 0.000 0.246 263 G C 0.965 175.797 174.900 -0.113 0.000 1.359 263 G CA 0.109 45.154 45.100 -0.091 0.000 0.861 263 G HN 1.227 nan 8.290 nan 0.000 0.541 264 V N 0.809 120.643 119.914 -0.134 0.000 2.380 264 V HA -0.119 4.001 4.120 -0.000 0.000 0.251 264 V C 3.449 179.488 176.094 -0.091 0.000 1.063 264 V CA 3.544 65.754 62.300 -0.150 0.000 1.055 264 V CB -1.456 30.255 31.823 -0.187 0.000 0.657 264 V HN 1.806 nan 8.190 nan 0.000 0.455 265 A N 0.063 122.846 122.820 -0.062 0.000 1.883 265 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 265 A C 2.432 180.016 177.584 0.000 0.000 1.186 265 A CA 2.409 54.441 52.037 -0.008 0.000 0.624 265 A CB -0.814 18.178 19.000 -0.014 0.000 0.822 265 A HN 0.599 nan 8.150 nan 0.000 0.444 266 A N -0.583 122.211 122.820 -0.043 0.000 1.897 266 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 266 A C 2.235 179.751 177.584 -0.113 0.000 1.181 266 A CA 1.699 53.703 52.037 -0.056 0.000 0.620 266 A CB -0.459 18.510 19.000 -0.051 0.000 0.821 266 A HN 0.557 nan 8.150 nan 0.000 0.443 267 R N -1.086 119.303 120.500 -0.185 0.000 2.081 267 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 267 R C 2.220 178.245 176.300 -0.457 0.000 1.131 267 R CA 1.721 57.581 56.100 -0.401 0.000 0.960 267 R CB -0.587 29.423 30.300 -0.483 0.000 0.856 267 R HN 0.803 nan 8.270 nan 0.000 0.436 268 H N -0.213 118.675 119.070 -0.304 0.000 2.352 268 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 268 H C 1.503 176.793 175.328 -0.064 0.000 1.097 268 H CA 1.652 57.614 56.048 -0.144 0.000 1.311 268 H CB 0.341 30.062 29.762 -0.069 0.000 1.377 268 H HN 0.290 nan 8.280 nan 0.000 0.504 269 Q N 0.721 120.426 119.800 -0.159 0.000 2.084 269 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 269 Q C 2.545 178.477 176.000 -0.113 0.000 0.978 269 Q CA 1.212 56.917 55.803 -0.163 0.000 0.844 269 Q CB -0.448 28.249 28.738 -0.068 0.000 0.898 269 Q HN 0.520 nan 8.270 nan 0.000 0.426 270 R N -0.335 120.105 120.500 -0.100 0.000 2.066 270 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 270 R C 2.214 178.557 176.300 0.072 0.000 1.131 270 R CA 1.062 57.142 56.100 -0.033 0.000 0.955 270 R CB -0.253 30.000 30.300 -0.077 0.000 0.851 270 R HN 0.316 nan 8.270 nan 0.000 0.432 271 Y N 0.360 120.600 120.300 -0.099 0.000 2.114 271 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 271 Y C 2.747 178.590 175.900 -0.095 0.000 1.143 271 Y CA 1.269 59.317 58.100 -0.087 0.000 1.135 271 Y CB -0.193 38.236 38.460 -0.051 0.000 0.980 271 Y HN 0.356 nan 8.280 nan 0.000 0.499 272 Q N 0.471 120.273 119.800 0.003 0.000 2.096 272 Q HA -0.311 4.029 4.340 -0.000 0.000 0.204 272 Q C 2.226 178.213 176.000 -0.021 0.000 0.982 272 Q CA 1.942 57.699 55.803 -0.077 0.000 0.850 272 Q CB -0.085 28.480 28.738 -0.288 0.000 0.901 272 Q HN 0.320 nan 8.270 nan 0.000 0.422 273 Q N 0.581 120.370 119.800 -0.017 0.000 2.079 273 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 273 Q C 1.328 177.350 176.000 0.036 0.000 0.974 273 Q CA 2.191 58.001 55.803 0.011 0.000 0.840 273 Q CB -0.174 28.572 28.738 0.013 0.000 0.898 273 Q HN 0.511 nan 8.270 nan 0.000 0.430 274 N N -0.643 118.084 118.700 0.046 0.000 2.018 274 N HA -0.231 4.509 4.740 -0.000 0.000 0.196 274 N C 1.708 177.247 175.510 0.049 0.000 1.043 274 N CA 1.178 54.257 53.050 0.048 0.000 0.856 274 N CB -0.178 38.333 38.487 0.040 0.000 1.042 274 N HN 0.286 nan 8.380 nan 0.000 0.423 275 Q N 1.366 121.191 119.800 0.040 0.000 2.061 275 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 275 Q C 1.986 178.036 176.000 0.085 0.000 0.984 275 Q CA 1.603 57.435 55.803 0.049 0.000 0.846 275 Q CB -0.018 28.736 28.738 0.028 0.000 0.902 275 Q HN 0.375 nan 8.270 nan 0.000 0.421 276 R N -0.566 119.978 120.500 0.074 0.000 2.081 276 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 276 R C 2.522 178.873 176.300 0.086 0.000 1.131 276 R CA 1.486 57.636 56.100 0.084 0.000 0.960 276 R CB -0.128 30.206 30.300 0.057 0.000 0.856 276 R HN 0.134 nan 8.270 nan 0.000 0.436 277 S N 1.074 116.817 115.700 0.071 0.000 2.402 277 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 277 S C 1.742 176.389 174.600 0.078 0.000 1.021 277 S CA 0.715 58.956 58.200 0.067 0.000 0.974 277 S CB -0.128 63.106 63.200 0.056 0.000 0.800 277 S HN 0.163 nan 8.310 nan 0.000 0.484 278 L N 1.979 123.258 121.223 0.093 0.000 2.027 278 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 278 L C 2.166 179.135 176.870 0.165 0.000 1.074 278 L CA 1.569 56.474 54.840 0.107 0.000 0.745 278 L CB -0.803 41.335 42.059 0.132 0.000 0.898 278 L HN 0.107 nan 8.230 nan 0.000 0.433 279 V N 0.470 120.519 119.914 0.224 0.000 2.287 279 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 279 V C 2.853 179.078 176.094 0.218 0.000 1.053 279 V CA 1.804 64.282 62.300 0.297 0.000 1.027 279 V CB -1.587 30.390 31.823 0.256 0.000 0.646 279 V HN 0.627 nan 8.190 nan 0.000 0.447 280 A N 0.194 123.104 122.820 0.149 0.000 1.883 280 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 280 A C 1.720 179.369 177.584 0.108 0.000 1.186 280 A CA 1.591 53.697 52.037 0.116 0.000 0.624 280 A CB -1.223 17.828 19.000 0.085 0.000 0.822 280 A HN 0.595 nan 8.150 nan 0.000 0.444 284 A N 1.182 124.081 122.820 0.131 0.000 2.019 284 A HA 0.005 4.324 4.320 -0.000 0.000 0.219 284 A C 1.732 179.368 177.584 0.086 0.000 1.164 284 A CA 1.050 53.141 52.037 0.090 0.000 0.644 284 A CB -0.308 18.736 19.000 0.072 0.000 0.805 284 A HN 0.162 nan 8.150 nan 0.000 0.449 285 L N -1.641 119.668 121.223 0.142 0.000 2.591 285 L HA 0.197 4.537 4.340 -0.000 0.000 0.228 285 L C 1.650 178.536 176.870 0.026 0.000 1.133 285 L CA 0.600 55.519 54.840 0.131 0.000 0.880 285 L CB 0.026 42.255 42.059 0.282 0.000 1.033 285 L HN 0.585 nan 8.230 nan 0.000 0.450 286 G N -0.915 107.912 108.800 0.045 0.000 2.184 286 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 286 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 286 G C 0.126 174.973 174.900 -0.088 0.000 0.995 286 G CA -0.595 44.465 45.100 -0.066 0.000 0.651 286 G HN 0.123 nan 8.290 nan 0.000 0.511 287 F N 1.098 121.116 119.950 0.114 0.000 2.378 287 F HA 0.635 5.162 4.527 -0.000 0.000 0.319 287 F C 0.833 176.766 175.800 0.222 0.000 1.155 287 F CA -0.505 57.596 58.000 0.170 0.000 1.157 287 F CB 0.761 39.847 39.000 0.144 0.000 1.252 287 F HN -0.088 nan 8.300 nan 0.000 0.550 288 N N -0.604 118.406 118.700 0.516 0.000 2.225 288 N HA 0.262 5.002 4.740 -0.000 0.000 0.298 288 N C -1.085 174.699 175.510 0.457 0.000 1.076 288 N CA -0.526 52.785 53.050 0.435 0.000 0.792 288 N CB 2.121 40.815 38.487 0.344 0.000 1.498 288 N HN 0.595 nan 8.380 nan 0.000 0.474 289 T N -1.044 113.677 114.554 0.278 0.000 2.910 289 T HA 0.191 4.540 4.350 -0.000 0.000 0.293 289 T C 1.476 176.129 174.700 -0.080 0.000 1.015 289 T CA -0.602 61.478 62.100 -0.032 0.000 1.094 289 T CB 1.135 69.996 68.868 -0.012 0.000 0.968 289 T HN 0.330 nan 8.240 nan 0.000 0.521 290 L N 2.236 123.213 121.223 -0.411 0.000 2.046 290 L HA 0.253 4.592 4.340 -0.000 0.000 0.208 290 L C 0.465 177.254 176.870 -0.135 0.000 1.077 290 L CA 1.579 56.100 54.840 -0.532 0.000 0.747 290 L CB -0.568 41.146 42.059 -0.575 0.000 0.896 290 L HN 0.696 nan 8.230 nan 0.000 0.432 291 L N -0.584 120.611 121.223 -0.048 0.000 2.334 291 L HA 0.375 4.715 4.340 -0.000 0.000 0.270 291 L C -0.326 176.637 176.870 0.155 0.000 1.018 291 L CA -1.209 53.679 54.840 0.080 0.000 0.811 291 L CB 0.849 42.971 42.059 0.106 0.000 1.271 291 L HN -0.120 nan 8.230 nan 0.000 0.443 292 D N 0.478 120.896 120.400 0.031 0.000 2.372 292 D HA 0.006 4.646 4.640 -0.000 0.000 0.243 292 D C 0.419 176.481 176.300 -0.397 0.000 1.121 292 D CA -0.190 53.758 54.000 -0.086 0.000 0.898 292 D CB 1.178 41.946 40.800 -0.053 0.000 1.202 292 D HN 0.456 nan 8.370 nan 0.000 0.428 293 D N 0.885 120.929 120.400 -0.592 0.000 2.203 293 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 293 D C 1.529 177.526 176.300 -0.504 0.000 0.997 293 D CA 0.950 54.376 54.000 -0.956 0.000 0.863 293 D CB 0.052 40.615 40.800 -0.394 0.000 0.928 293 D HN 0.584 nan 8.370 nan 0.000 0.458 294 E N -0.138 119.917 120.200 -0.241 0.000 2.160 294 E HA -0.141 4.208 4.350 -0.000 0.000 0.195 294 E C 1.645 178.220 176.600 -0.042 0.000 0.991 294 E CA 0.598 56.940 56.400 -0.097 0.000 0.810 294 E CB 0.032 29.702 29.700 -0.050 0.000 0.742 294 E HN 0.316 nan 8.360 nan 0.000 0.466 295 L N 0.361 121.562 121.223 -0.036 0.000 2.607 295 L HA 0.100 4.440 4.340 -0.000 0.000 0.228 295 L C 0.241 177.204 176.870 0.154 0.000 1.123 295 L CA -0.414 54.463 54.840 0.061 0.000 0.890 295 L CB -0.096 42.004 42.059 0.067 0.000 1.103 295 L HN 0.023 nan 8.230 nan 0.000 0.468 296 H N 1.039 120.097 119.070 -0.021 0.000 2.928 296 H HA 0.124 4.680 4.556 -0.000 0.000 0.338 296 H C 0.607 175.922 175.328 -0.022 0.000 1.047 296 H CA -0.623 55.402 56.048 -0.039 0.000 1.435 296 H CB 0.699 30.435 29.762 -0.043 0.000 1.428 296 H HN 0.096 nan 8.280 nan 0.000 0.590 297 S N 3.847 119.577 115.700 0.049 0.000 2.617 297 S HA 0.315 4.785 4.470 -0.000 0.000 0.283 297 S C -2.023 172.582 174.600 0.008 0.000 1.189 297 S CA -1.426 56.778 58.200 0.006 0.000 1.036 297 S CB 2.214 65.377 63.200 -0.063 0.000 1.014 297 S HN 0.489 nan 8.310 nan 0.000 0.522 298 P HA 0.179 nan 4.420 nan 0.000 0.256 298 P C 0.727 178.002 177.300 -0.041 0.000 1.384 298 P CA -0.002 63.123 63.100 0.042 0.000 0.879 298 P CB -0.425 31.349 31.700 0.124 0.000 1.403 299 I N -3.902 116.602 120.570 -0.110 0.000 4.139 299 I HA 0.455 4.625 4.170 -0.000 0.000 0.320 299 I C 0.518 176.511 176.117 -0.206 0.000 1.290 299 I CA -0.067 61.091 61.300 -0.236 0.000 1.253 299 I CB 0.546 38.406 38.000 -0.235 0.000 1.122 299 I HN -0.208 nan 8.210 nan 0.000 0.421 300 I N -0.139 120.335 120.570 -0.160 0.000 2.842 300 I HA 0.514 4.684 4.170 -0.000 0.000 0.297 300 I C -1.472 174.520 176.117 -0.209 0.000 1.380 300 I CA -0.203 61.010 61.300 -0.145 0.000 1.018 300 I CB 2.296 40.222 38.000 -0.122 0.000 1.311 300 I HN -0.018 nan 8.210 nan 0.000 0.439 301 T N 5.073 119.488 114.554 -0.233 0.000 2.893 301 T HA 0.745 5.095 4.350 -0.000 0.000 0.293 301 T C -0.796 173.545 174.700 -0.597 0.000 1.027 301 T CA -0.513 61.280 62.100 -0.511 0.000 0.988 301 T CB 1.718 70.212 68.868 -0.624 0.000 1.043 301 T HN 0.658 nan 8.240 nan 0.000 0.461 302 A N 2.621 125.001 122.820 -0.734 0.000 2.304 302 A HA 0.855 5.175 4.320 -0.000 0.000 0.323 302 A C -1.099 175.918 177.584 -0.944 0.000 1.195 302 A CA -0.565 51.091 52.037 -0.636 0.000 0.826 302 A CB 0.181 18.930 19.000 -0.419 0.000 1.184 302 A HN 0.693 nan 8.150 nan 0.000 0.496 303 F N 0.300 119.854 119.950 -0.660 0.000 2.546 303 F HA 0.463 4.990 4.527 -0.000 0.000 0.320 303 F C -0.240 175.242 175.800 -0.531 0.000 1.076 303 F CA -0.526 57.100 58.000 -0.624 0.000 0.928 303 F CB 1.347 39.849 39.000 -0.829 0.000 1.189 303 F HN 0.544 nan 8.300 nan 0.000 0.465 304 Y N 0.936 121.257 120.300 0.036 0.000 2.511 304 Y HA 0.146 4.696 4.550 -0.000 0.000 0.332 304 Y C 0.845 176.839 175.900 0.156 0.000 1.177 304 Y CA 0.135 58.270 58.100 0.058 0.000 1.422 304 Y CB 0.544 39.041 38.460 0.061 0.000 1.271 304 Y HN 0.471 nan 8.280 nan 0.000 0.550 305 S N 5.564 121.446 115.700 0.302 0.000 2.549 305 S HA 0.153 4.623 4.470 -0.000 0.000 0.279 305 S C -2.292 172.217 174.600 -0.152 0.000 1.321 305 S CA -1.192 57.111 58.200 0.172 0.000 1.054 305 S CB 0.389 63.718 63.200 0.214 0.000 0.899 305 S HN 0.378 nan 8.310 nan 0.000 0.497 306 P HA 0.097 nan 4.420 nan 0.000 0.266 306 P C 0.257 177.282 177.300 -0.457 0.000 1.195 306 P CA -0.027 62.670 63.100 -0.673 0.000 0.768 306 P CB 0.417 31.322 31.700 -1.325 0.000 0.838 307 E N 0.414 120.462 120.200 -0.253 0.000 2.474 307 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 307 E C 0.049 176.585 176.600 -0.107 0.000 1.041 307 E CA 0.060 56.381 56.400 -0.131 0.000 0.874 307 E CB 0.004 29.651 29.700 -0.088 0.000 0.914 307 E HN 0.595 nan 8.360 nan 0.000 0.498 308 D N 1.959 122.261 120.400 -0.163 0.000 2.533 308 D HA -0.060 4.580 4.640 -0.000 0.000 0.236 308 D C -1.125 175.156 176.300 -0.033 0.000 1.137 308 D CA -1.121 52.831 54.000 -0.079 0.000 0.867 308 D CB 1.006 41.775 40.800 -0.052 0.000 1.170 308 D HN -0.104 nan 8.370 nan 0.000 0.474 309 P HA -0.228 nan 4.420 nan 0.000 0.218 309 P C 0.773 178.109 177.300 0.059 0.000 1.146 309 P CA 1.346 64.466 63.100 0.034 0.000 0.813 309 P CB 0.212 31.932 31.700 0.034 0.000 0.778 310 Q N -1.923 117.924 119.800 0.079 0.000 2.311 310 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 310 Q C 0.698 176.780 176.000 0.138 0.000 0.954 310 Q CA 0.020 55.908 55.803 0.142 0.000 0.885 310 Q CB -0.305 28.548 28.738 0.192 0.000 0.963 310 Q HN 0.297 nan 8.270 nan 0.000 0.471 311 Y N 1.824 122.027 120.300 -0.162 0.000 2.610 311 Y HA 0.008 4.558 4.550 -0.000 0.000 0.332 311 Y C -0.386 175.488 175.900 -0.043 0.000 1.201 311 Y CA 0.304 58.215 58.100 -0.316 0.000 1.465 311 Y CB 0.451 38.472 38.460 -0.731 0.000 1.283 311 Y HN -0.154 nan 8.280 nan 0.000 0.563 312 R N 7.030 127.006 120.500 -0.873 0.000 2.508 312 R HA 0.057 4.397 4.340 -0.000 0.000 0.283 312 R C -0.017 175.881 176.300 -0.670 0.000 1.120 312 R CA -0.689 55.086 56.100 -0.541 0.000 0.958 312 R CB 0.555 30.777 30.300 -0.130 0.000 1.215 312 R HN 0.917 nan 8.270 nan 0.000 0.427 313 F N 2.774 122.395 119.950 -0.547 0.000 2.126 313 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 313 F C 2.090 177.903 175.800 0.021 0.000 1.096 313 F CA 2.532 60.458 58.000 -0.123 0.000 1.255 313 F CB 0.284 39.336 39.000 0.088 0.000 0.997 313 F HN 0.611 nan 8.300 nan 0.000 0.479 314 S N -0.453 115.205 115.700 -0.071 0.000 2.374 314 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 314 S C 1.900 176.439 174.600 -0.102 0.000 1.037 314 S CA 1.454 59.578 58.200 -0.125 0.000 1.024 314 S CB -0.736 62.439 63.200 -0.042 0.000 0.861 314 S HN 0.556 nan 8.310 nan 0.000 0.456 315 E N 1.204 121.357 120.200 -0.077 0.000 2.046 315 E HA 0.021 4.371 4.350 -0.000 0.000 0.190 315 E C 1.714 178.353 176.600 0.064 0.000 0.982 315 E CA 1.074 57.431 56.400 -0.072 0.000 0.800 315 E CB -0.737 28.847 29.700 -0.193 0.000 0.756 315 E HN 0.634 nan 8.360 nan 0.000 0.449 316 F N -0.402 119.554 119.950 0.011 0.000 2.126 316 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 316 F C 2.166 177.931 175.800 -0.058 0.000 1.096 316 F CA 1.489 59.586 58.000 0.161 0.000 1.255 316 F CB -0.233 38.886 39.000 0.199 0.000 0.997 316 F HN 0.198 nan 8.300 nan 0.000 0.479 317 Y N 1.267 121.283 120.300 -0.474 0.000 2.181 317 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 317 Y C 2.719 178.443 175.900 -0.293 0.000 1.146 317 Y CA 2.068 59.805 58.100 -0.606 0.000 1.164 317 Y CB -0.650 37.282 38.460 -0.879 0.000 0.982 317 Y HN -0.005 nan 8.280 nan 0.000 0.515 318 R N 0.264 120.761 120.500 -0.004 0.000 2.070 318 R HA -0.173 4.167 4.340 -0.000 0.000 0.233 318 R C 2.389 178.647 176.300 -0.070 0.000 1.137 318 R CA 1.860 57.956 56.100 -0.007 0.000 0.945 318 R CB -0.243 30.064 30.300 0.012 0.000 0.845 318 R HN 0.314 nan 8.270 nan 0.000 0.430 319 R N 0.144 120.618 120.500 -0.044 0.000 2.127 319 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 319 R C 2.317 178.591 176.300 -0.044 0.000 1.134 319 R CA 1.291 57.385 56.100 -0.009 0.000 0.975 319 R CB -0.203 30.151 30.300 0.091 0.000 0.865 319 R HN 0.297 nan 8.270 nan 0.000 0.447 320 L N 0.296 121.423 121.223 -0.160 0.000 2.068 320 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 320 L C 2.582 179.398 176.870 -0.090 0.000 1.076 320 L CA 1.164 55.900 54.840 -0.173 0.000 0.753 320 L CB -0.400 41.420 42.059 -0.398 0.000 0.910 320 L HN 0.113 nan 8.230 nan 0.000 0.439 321 K N 0.720 120.988 120.400 -0.220 0.000 2.063 321 K HA -0.289 4.031 4.320 -0.000 0.000 0.208 321 K C 2.005 178.617 176.600 0.020 0.000 1.048 321 K CA 1.944 58.171 56.287 -0.100 0.000 0.928 321 K CB -0.090 32.292 32.500 -0.197 0.000 0.713 321 K HN 0.248 nan 8.250 nan 0.000 0.442 322 E N 0.357 120.551 120.200 -0.009 0.000 2.219 322 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 322 E C 1.446 178.028 176.600 -0.030 0.000 0.998 322 E CA 1.426 57.823 56.400 -0.006 0.000 0.818 322 E CB 0.113 29.808 29.700 -0.007 0.000 0.741 322 E HN 0.463 nan 8.360 nan 0.000 0.477 323 Q N -1.507 118.298 119.800 0.008 0.000 2.319 323 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 323 Q C 0.683 176.684 176.000 0.002 0.000 0.896 323 Q CA 0.376 56.214 55.803 0.057 0.000 0.942 323 Q CB 1.187 30.021 28.738 0.161 0.000 1.083 323 Q HN 0.445 nan 8.270 nan 0.000 0.510 324 G N 0.484 109.195 108.800 -0.149 0.000 2.148 324 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.203 324 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.203 324 G C -0.438 174.088 174.900 -0.624 0.000 0.993 324 G CA -0.546 44.284 45.100 -0.450 0.000 0.661 324 G HN 0.209 nan 8.290 nan 0.000 0.518 325 F N -0.045 119.872 119.950 -0.055 0.000 2.518 325 F HA 0.628 5.155 4.527 -0.000 0.000 0.323 325 F C 0.133 175.852 175.800 -0.135 0.000 1.129 325 F CA -1.123 56.840 58.000 -0.063 0.000 0.920 325 F CB 2.477 41.423 39.000 -0.090 0.000 1.160 325 F HN -0.030 nan 8.300 nan 0.000 0.440 326 V N 5.539 125.486 119.914 0.054 0.000 2.328 326 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 326 V C 0.381 176.527 176.094 0.087 0.000 1.021 326 V CA -0.652 61.616 62.300 -0.053 0.000 0.838 326 V CB 0.629 32.471 31.823 0.032 0.000 0.999 326 V HN 0.664 nan 8.190 nan 0.000 0.447 327 I N 2.202 122.813 120.570 0.068 0.000 3.674 327 I HA 0.657 4.827 4.170 -0.000 0.000 0.287 327 I C -0.837 175.658 176.117 0.631 0.000 1.270 327 I CA -0.833 60.647 61.300 0.299 0.000 0.949 327 I CB 1.169 39.298 38.000 0.216 0.000 1.474 327 I HN 0.437 nan 8.210 nan 0.000 0.636 328 Y N 0.641 121.218 120.300 0.461 0.000 2.512 328 Y HA 0.534 5.084 4.550 -0.000 0.000 0.348 328 Y C -2.514 173.575 175.900 0.316 0.000 0.990 328 Y CA -2.300 56.043 58.100 0.405 0.000 1.033 328 Y CB 2.588 41.183 38.460 0.225 0.000 1.259 328 Y HN 0.384 nan 8.280 nan 0.000 0.461 329 P HA 0.179 nan 4.420 nan 0.000 0.274 329 P C -0.609 176.534 177.300 -0.263 0.000 1.246 329 P CA -0.154 62.546 63.100 -0.667 0.000 0.795 329 P CB 1.122 32.398 31.700 -0.707 0.000 1.006 330 G N 1.296 109.948 108.800 -0.246 0.000 2.389 330 G HA2 0.376 4.336 3.960 -0.000 0.000 0.317 330 G HA3 0.376 4.336 3.960 -0.000 0.000 0.317 330 G C 0.073 174.905 174.900 -0.112 0.000 1.137 330 G CA -0.414 44.626 45.100 -0.100 0.000 0.870 330 G HN 0.295 nan 8.290 nan 0.000 0.496 331 K N 1.701 122.055 120.400 -0.076 0.000 2.934 331 K HA 0.241 4.561 4.320 -0.000 0.000 0.210 331 K C -0.205 176.348 176.600 -0.078 0.000 1.122 331 K CA -0.261 55.979 56.287 -0.079 0.000 1.033 331 K CB 1.138 33.596 32.500 -0.071 0.000 0.779 331 K HN 0.275 nan 8.250 nan 0.000 0.459 332 V N 0.691 120.561 119.914 -0.073 0.000 2.481 332 V HA 0.182 4.302 4.120 -0.000 0.000 0.286 332 V C 1.562 177.626 176.094 -0.050 0.000 1.042 332 V CA -0.184 62.075 62.300 -0.070 0.000 0.928 332 V CB 1.729 33.502 31.823 -0.084 0.000 0.986 332 V HN 0.274 nan 8.190 nan 0.000 0.462 333 S N 2.218 117.890 115.700 -0.046 0.000 2.439 333 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 333 S C 1.591 176.181 174.600 -0.016 0.000 1.029 333 S CA 1.067 59.247 58.200 -0.033 0.000 0.946 333 S CB 0.016 63.193 63.200 -0.039 0.000 0.797 333 S HN 0.837 nan 8.310 nan 0.000 0.504 334 Q N 0.840 120.633 119.800 -0.013 0.000 2.451 334 Q HA 0.090 4.430 4.340 -0.000 0.000 0.206 334 Q C -0.318 175.703 176.000 0.035 0.000 0.947 334 Q CA 0.415 56.222 55.803 0.007 0.000 0.937 334 Q CB 0.186 28.927 28.738 0.005 0.000 1.025 334 Q HN 0.605 nan 8.270 nan 0.000 0.511 335 S N -1.147 114.573 115.700 0.034 0.000 2.547 335 S HA 0.219 4.689 4.470 -0.000 0.000 0.270 335 S C -1.521 173.115 174.600 0.059 0.000 1.150 335 S CA -1.158 57.093 58.200 0.085 0.000 0.850 335 S CB 1.461 64.759 63.200 0.164 0.000 1.118 335 S HN 0.090 nan 8.310 nan 0.000 0.461 336 D N 0.921 121.385 120.400 0.108 0.000 2.347 336 D HA 0.568 5.208 4.640 -0.000 0.000 0.235 336 D C -0.543 175.825 176.300 0.113 0.000 1.149 336 D CA 0.065 54.123 54.000 0.097 0.000 0.850 336 D CB 0.427 41.298 40.800 0.118 0.000 1.061 336 D HN 0.662 nan 8.370 nan 0.000 0.487 337 C N 3.052 122.380 119.300 0.047 0.000 3.259 337 C HA 0.786 5.246 4.460 -0.000 0.000 0.328 337 C C -0.654 174.401 174.990 0.108 0.000 1.425 337 C CA -0.837 58.186 59.018 0.008 0.000 1.465 337 C CB 1.181 28.810 27.740 -0.185 0.000 1.890 337 C HN 0.609 nan 8.230 nan 0.000 0.450 338 F N -0.554 119.451 119.950 0.091 0.000 2.643 338 F HA 0.886 5.413 4.527 -0.000 0.000 0.314 338 F C -0.714 175.205 175.800 0.199 0.000 1.096 338 F CA -1.128 56.937 58.000 0.107 0.000 0.953 338 F CB 1.030 40.243 39.000 0.356 0.000 1.345 338 F HN 0.423 nan 8.300 nan 0.000 0.468 339 R N 1.403 122.169 120.500 0.443 0.000 2.807 339 R HA 0.794 5.134 4.340 -0.000 0.000 0.276 339 R C -1.607 174.979 176.300 0.477 0.000 0.979 339 R CA -1.043 55.245 56.100 0.314 0.000 0.928 339 R CB 2.752 33.173 30.300 0.202 0.000 1.191 339 R HN 0.760 nan 8.270 nan 0.000 0.471 340 I N 1.295 122.079 120.570 0.358 0.000 2.497 340 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 340 I C 0.324 176.527 176.117 0.144 0.000 1.060 340 I CA -0.664 60.822 61.300 0.308 0.000 1.071 340 I CB 2.087 40.308 38.000 0.368 0.000 1.216 340 I HN 0.707 nan 8.210 nan 0.000 0.442 341 G N 3.360 112.198 108.800 0.063 0.000 2.562 341 G HA2 0.347 4.307 3.960 -0.000 0.000 0.275 341 G HA3 0.347 4.307 3.960 -0.000 0.000 0.275 341 G C -0.001 174.868 174.900 -0.052 0.000 1.196 341 G CA -0.365 44.707 45.100 -0.047 0.000 0.908 341 G HN 0.848 nan 8.290 nan 0.000 0.524 342 N N -1.490 117.123 118.700 -0.144 0.000 2.475 342 N HA 0.154 4.894 4.740 -0.000 0.000 0.272 342 N C -0.162 175.161 175.510 -0.313 0.000 1.482 342 N CA -0.481 52.482 53.050 -0.145 0.000 0.863 342 N CB 0.017 38.453 38.487 -0.086 0.000 1.400 342 N HN 0.624 nan 8.380 nan 0.000 0.489 343 I N -3.991 116.349 120.570 -0.382 0.000 2.982 343 I HA 0.974 5.144 4.170 -0.000 0.000 0.312 343 I C 0.754 176.768 176.117 -0.172 0.000 1.041 343 I CA -0.591 60.380 61.300 -0.549 0.000 1.053 343 I CB 1.612 39.177 38.000 -0.724 0.000 1.248 343 I HN 0.180 nan 8.210 nan 0.000 0.471 344 G N 2.364 111.157 108.800 -0.012 0.000 2.508 344 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 344 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 344 G C -0.341 174.563 174.900 0.006 0.000 1.287 344 G CA -0.318 44.802 45.100 0.032 0.000 0.916 344 G HN 0.796 nan 8.290 nan 0.000 0.574 345 E N 0.636 120.861 120.200 0.042 0.000 2.614 345 E HA 0.361 4.711 4.350 -0.000 0.000 0.321 345 E C 0.125 176.753 176.600 0.046 0.000 1.354 345 E CA 0.254 56.717 56.400 0.105 0.000 1.469 345 E CB 0.001 29.823 29.700 0.204 0.000 1.197 345 E HN 0.540 nan 8.360 nan 0.000 0.497 346 V N 2.448 122.224 119.914 -0.230 0.000 2.444 346 V HA 0.370 4.490 4.120 -0.000 0.000 0.294 346 V C -0.639 175.205 176.094 -0.417 0.000 1.022 346 V CA -0.758 61.458 62.300 -0.139 0.000 0.850 346 V CB 0.690 32.475 31.823 -0.064 0.000 0.992 346 V HN 0.248 nan 8.190 nan 0.000 0.426 347 Y N 1.475 121.829 120.300 0.091 0.000 2.662 347 Y HA 0.646 5.196 4.550 -0.000 0.000 0.335 347 Y C 1.366 177.309 175.900 0.071 0.000 1.066 347 Y CA -0.300 57.846 58.100 0.078 0.000 1.116 347 Y CB 1.547 40.043 38.460 0.059 0.000 1.308 347 Y HN 0.544 nan 8.280 nan 0.000 0.502 348 A N 0.827 123.781 122.820 0.224 0.000 1.915 348 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 348 A C 2.186 179.847 177.584 0.128 0.000 1.198 348 A CA 2.959 55.079 52.037 0.138 0.000 0.647 348 A CB -1.468 17.599 19.000 0.111 0.000 0.825 348 A HN 0.946 nan 8.150 nan 0.000 0.456 349 A N -0.436 122.470 122.820 0.143 0.000 1.978 349 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 349 A C 1.766 179.433 177.584 0.139 0.000 1.170 349 A CA 1.872 53.978 52.037 0.115 0.000 0.636 349 A CB -0.549 18.507 19.000 0.093 0.000 0.810 349 A HN 0.581 nan 8.150 nan 0.000 0.448 350 D N 0.016 120.528 120.400 0.187 0.000 2.149 350 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 350 D C 1.896 178.300 176.300 0.173 0.000 0.972 350 D CA 0.907 55.046 54.000 0.232 0.000 0.835 350 D CB -0.235 40.717 40.800 0.253 0.000 0.966 350 D HN 0.337 nan 8.370 nan 0.000 0.476 351 I N 1.570 122.208 120.570 0.113 0.000 2.226 351 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 351 I C 2.335 178.454 176.117 0.004 0.000 1.100 351 I CA 1.129 62.459 61.300 0.050 0.000 1.374 351 I CB -1.463 36.570 38.000 0.055 0.000 1.057 351 I HN -0.033 nan 8.210 nan 0.000 0.413 352 T N 1.406 115.978 114.554 0.031 0.000 2.708 352 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 352 T C 2.049 176.734 174.700 -0.025 0.000 1.037 352 T CA 1.583 63.689 62.100 0.010 0.000 1.146 352 T CB -0.297 68.591 68.868 0.033 0.000 0.865 352 T HN 0.454 nan 8.240 nan 0.000 0.435 353 A N 1.040 123.865 122.820 0.008 0.000 1.969 353 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 353 A C 2.276 179.650 177.584 -0.351 0.000 1.169 353 A CA 0.860 52.895 52.037 -0.004 0.000 0.635 353 A CB -0.754 18.397 19.000 0.252 0.000 0.810 353 A HN 0.473 nan 8.150 nan 0.000 0.445 354 L N -0.461 120.451 121.223 -0.519 0.000 1.994 354 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 354 L C 2.458 179.041 176.870 -0.477 0.000 1.071 354 L CA 1.576 55.875 54.840 -0.901 0.000 0.745 354 L CB -0.368 41.411 42.059 -0.467 0.000 0.892 354 L HN 0.423 nan 8.230 nan 0.000 0.431 355 L N -0.678 120.400 121.223 -0.241 0.000 2.079 355 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 355 L C 2.473 179.281 176.870 -0.104 0.000 1.081 355 L CA 1.778 56.541 54.840 -0.128 0.000 0.752 355 L CB -0.872 41.152 42.059 -0.058 0.000 0.896 355 L HN 0.311 nan 8.230 nan 0.000 0.433 356 T N -0.300 114.183 114.554 -0.119 0.000 2.777 356 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 356 T C 2.023 176.670 174.700 -0.089 0.000 1.040 356 T CA 1.240 63.294 62.100 -0.075 0.000 1.141 356 T CB -0.191 68.647 68.868 -0.050 0.000 0.868 356 T HN 0.451 nan 8.240 nan 0.000 0.444 357 A N 1.539 124.247 122.820 -0.187 0.000 1.933 357 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 357 A C 2.240 179.772 177.584 -0.086 0.000 1.175 357 A CA 0.960 52.900 52.037 -0.163 0.000 0.628 357 A CB -0.622 18.160 19.000 -0.364 0.000 0.814 357 A HN 0.376 nan 8.150 nan 0.000 0.444 358 I N -0.208 120.302 120.570 -0.100 0.000 2.127 358 I HA -0.238 3.932 4.170 -0.000 0.000 0.241 358 I C 2.598 178.804 176.117 0.148 0.000 1.075 358 I CA 2.035 63.380 61.300 0.074 0.000 1.334 358 I CB -1.188 36.839 38.000 0.044 0.000 1.040 358 I HN 0.488 nan 8.210 nan 0.000 0.405 359 R N 0.666 121.202 120.500 0.059 0.000 2.091 359 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 359 R C 2.187 178.479 176.300 -0.013 0.000 1.136 359 R CA 2.212 58.322 56.100 0.018 0.000 0.959 359 R CB -0.284 30.014 30.300 -0.003 0.000 0.856 359 R HN 0.260 nan 8.270 nan 0.000 0.437 360 T N 0.514 115.072 114.554 0.006 0.000 2.915 360 T HA 0.070 4.420 4.350 -0.000 0.000 0.269 360 T C 0.770 175.501 174.700 0.051 0.000 1.071 360 T CA 0.875 62.981 62.100 0.011 0.000 1.132 360 T CB -0.074 68.802 68.868 0.014 0.000 0.878 360 T HN 0.475 nan 8.240 nan 0.000 0.479 364 W N 2.518 123.401 121.300 -0.696 0.000 2.800 364 W HA 0.545 5.205 4.660 -0.000 0.000 0.249 364 W C 0.540 176.930 176.519 -0.215 0.000 1.294 364 W CA 0.932 58.007 57.345 -0.449 0.000 1.402 364 W CB -0.459 28.688 29.460 -0.522 0.000 1.126 364 W HN 0.131 nan 8.180 nan 0.000 0.652 365 T N 0.000 114.144 114.554 -0.683 0.000 3.816 365 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 365 T CA 0.000 61.837 62.100 -0.438 0.000 1.349 365 T CB 0.000 68.504 68.868 -0.607 0.000 0.612 365 T HN 0.000 nan 8.240 nan 0.000 0.658