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_D 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 0.000 175.174 175.510 -0.559 0.000 1.280 4 N CA 0.000 52.846 53.050 -0.340 0.000 0.885 4 N CB 0.000 38.333 38.487 -0.256 0.000 1.341 5 Y N 1.301 121.513 120.300 -0.146 0.000 2.477 5 Y HA 0.614 5.164 4.550 -0.000 0.000 0.347 5 Y C -1.079 174.719 175.900 -0.170 0.000 0.981 5 Y CA -0.815 57.178 58.100 -0.178 0.000 1.033 5 Y CB 2.156 40.550 38.460 -0.110 0.000 1.245 5 Y HN -0.006 nan 8.280 nan 0.000 0.455 6 L N 4.237 125.426 121.223 -0.056 0.000 2.333 6 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 6 L C -1.435 175.460 176.870 0.042 0.000 1.004 6 L CA -0.689 54.129 54.840 -0.036 0.000 0.820 6 L CB 1.145 43.137 42.059 -0.111 0.000 1.247 6 L HN 0.576 nan 8.230 nan 0.000 0.416 7 L N 6.562 127.812 121.223 0.045 0.000 2.302 7 L HA 0.260 4.600 4.340 -0.000 0.000 0.285 7 L C -0.205 176.681 176.870 0.027 0.000 1.090 7 L CA -0.491 54.373 54.840 0.040 0.000 0.866 7 L CB 0.487 42.558 42.059 0.019 0.000 1.244 7 L HN 0.448 nan 8.230 nan 0.000 0.435 8 L N 3.639 124.898 121.223 0.061 0.000 2.727 8 L HA 0.171 4.511 4.340 -0.000 0.000 0.237 8 L C 0.981 177.840 176.870 -0.018 0.000 1.370 8 L CA 0.327 55.193 54.840 0.042 0.000 1.248 8 L CB -1.222 40.898 42.059 0.102 0.000 1.556 8 L HN 0.608 nan 8.230 nan 0.000 0.420 9 T N -2.883 111.592 114.554 -0.132 0.000 2.938 9 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 9 T C -1.985 172.494 174.700 -0.369 0.000 1.028 9 T CA -1.585 60.272 62.100 -0.405 0.000 1.005 9 T CB 2.310 70.900 68.868 -0.464 0.000 1.157 9 T HN 0.088 nan 8.240 nan 0.000 0.550 10 P HA 0.311 nan 4.420 nan 0.000 0.257 10 P C 0.608 177.777 177.300 -0.217 0.000 1.325 10 P CA 0.232 63.159 63.100 -0.288 0.000 0.850 10 P CB -0.492 31.067 31.700 -0.236 0.000 1.324 11 G N 0.936 109.606 108.800 -0.217 0.000 2.784 11 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 11 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 11 G C -3.209 171.639 174.900 -0.087 0.000 1.156 11 G CA -1.119 43.909 45.100 -0.119 0.000 0.757 11 G HN -0.075 nan 8.290 nan 0.000 0.642 12 P HA 0.364 nan 4.420 nan 0.000 0.265 12 P C 0.778 178.060 177.300 -0.030 0.000 1.187 12 P CA -0.055 63.035 63.100 -0.017 0.000 0.766 12 P CB 0.460 32.166 31.700 0.009 0.000 0.820 13 L N -0.522 120.693 121.223 -0.015 0.000 2.161 13 L HA 0.652 4.992 4.340 -0.000 0.000 0.248 13 L C -0.616 176.263 176.870 0.015 0.000 1.088 13 L CA -0.812 54.018 54.840 -0.017 0.000 0.987 13 L CB 0.730 42.765 42.059 -0.039 0.000 1.563 13 L HN -0.004 nan 8.230 nan 0.000 0.472 14 T N 1.809 116.376 114.554 0.021 0.000 2.737 14 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 14 T C 0.346 175.080 174.700 0.057 0.000 0.922 14 T CA -0.105 62.020 62.100 0.042 0.000 1.079 14 T CB 0.218 69.114 68.868 0.047 0.000 0.892 14 T HN 0.787 nan 8.240 nan 0.000 0.514 15 T N 0.666 115.258 114.554 0.064 0.000 2.927 15 T HA 0.589 4.939 4.350 -0.000 0.000 0.281 15 T C 0.686 175.435 174.700 0.081 0.000 0.998 15 T CA -1.069 61.077 62.100 0.077 0.000 1.019 15 T CB 1.008 69.925 68.868 0.082 0.000 1.061 15 T HN 0.517 nan 8.240 nan 0.000 0.518 16 S N 0.549 116.302 115.700 0.088 0.000 2.589 16 S HA 0.179 4.649 4.470 -0.000 0.000 0.265 16 S C 1.328 175.969 174.600 0.068 0.000 1.342 16 S CA -0.791 57.459 58.200 0.083 0.000 1.005 16 S CB 0.701 63.951 63.200 0.084 0.000 0.909 16 S HN 0.930 nan 8.310 nan 0.000 0.555 17 R N 0.449 120.982 120.500 0.056 0.000 2.081 17 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 17 R C 2.190 178.523 176.300 0.055 0.000 1.131 17 R CA 2.047 58.175 56.100 0.047 0.000 0.960 17 R CB -1.304 29.016 30.300 0.034 0.000 0.856 17 R HN 0.953 nan 8.270 nan 0.000 0.436 18 T N -1.741 112.848 114.554 0.058 0.000 2.867 18 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 18 T C 1.976 176.727 174.700 0.086 0.000 1.057 18 T CA 1.180 63.320 62.100 0.068 0.000 1.136 18 T CB -0.424 68.478 68.868 0.058 0.000 0.874 18 T HN 0.049 nan 8.240 nan 0.000 0.466 19 V N 1.762 121.728 119.914 0.086 0.000 2.407 19 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 19 V C 2.759 178.924 176.094 0.118 0.000 1.055 19 V CA 1.707 64.070 62.300 0.104 0.000 1.049 19 V CB -0.522 31.363 31.823 0.102 0.000 0.662 19 V HN 0.526 nan 8.190 nan 0.000 0.455 20 K N -0.111 120.347 120.400 0.098 0.000 2.025 20 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 20 K C 2.054 178.708 176.600 0.089 0.000 1.049 20 K CA 1.536 57.877 56.287 0.090 0.000 0.933 20 K CB -0.215 32.324 32.500 0.064 0.000 0.714 20 K HN 0.532 nan 8.250 nan 0.000 0.438 21 E N 0.941 121.188 120.200 0.079 0.000 2.265 21 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 21 E C 0.722 177.402 176.600 0.135 0.000 0.996 21 E CA 0.189 56.629 56.400 0.067 0.000 0.832 21 E CB -0.026 29.710 29.700 0.060 0.000 0.756 21 E HN 0.271 nan 8.360 nan 0.000 0.491 25 F N -0.925 119.102 119.950 0.128 0.000 2.608 25 F HA 0.468 4.995 4.527 -0.000 0.000 0.309 25 F C -0.160 175.656 175.800 0.025 0.000 1.103 25 F CA -0.812 57.227 58.000 0.064 0.000 0.954 25 F CB 1.855 40.870 39.000 0.025 0.000 1.267 25 F HN -0.101 nan 8.300 nan 0.000 0.444 26 D N 1.802 122.314 120.400 0.187 0.000 2.232 26 D HA 0.430 5.070 4.640 -0.000 0.000 0.242 26 D C -0.701 175.572 176.300 -0.045 0.000 1.093 26 D CA -0.026 54.008 54.000 0.055 0.000 0.845 26 D CB 2.002 42.864 40.800 0.103 0.000 1.124 26 D HN 0.331 nan 8.370 nan 0.000 0.467 27 S N 0.849 116.414 115.700 -0.224 0.000 2.578 27 S HA 0.304 4.774 4.470 -0.000 0.000 0.301 27 S C -0.306 174.149 174.600 -0.243 0.000 1.091 27 S CA -0.731 57.320 58.200 -0.248 0.000 1.032 27 S CB 1.928 64.845 63.200 -0.471 0.000 1.064 27 S HN 0.571 nan 8.310 nan 0.000 0.508 28 C N 3.485 122.709 119.300 -0.127 0.000 2.303 28 C HA 0.407 4.867 4.460 -0.000 0.000 0.341 28 C C 2.060 177.028 174.990 -0.038 0.000 1.244 28 C CA -0.275 58.721 59.018 -0.036 0.000 1.765 28 C CB -1.053 26.734 27.740 0.079 0.000 2.379 28 C HN 1.066 nan 8.230 nan 0.000 0.530 29 T N 1.301 115.821 114.554 -0.057 0.000 2.977 29 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 29 T C 1.208 176.057 174.700 0.249 0.000 1.105 29 T CA 1.123 63.248 62.100 0.041 0.000 1.116 29 T CB -0.223 68.655 68.868 0.016 0.000 0.878 29 T HN 0.927 nan 8.240 nan 0.000 0.509 30 W N 1.745 123.084 121.300 0.065 0.000 2.996 30 W HA 0.379 5.039 4.660 -0.000 0.000 0.270 30 W C 0.143 176.711 176.519 0.082 0.000 1.280 30 W CA -0.771 56.621 57.345 0.078 0.000 1.549 30 W CB 0.290 29.779 29.460 0.049 0.000 1.079 30 W HN 0.052 nan 8.180 nan 0.000 0.629 31 D N 0.709 121.147 120.400 0.063 0.000 2.302 31 D HA -0.048 4.592 4.640 -0.000 0.000 0.248 31 D C 0.694 176.936 176.300 -0.096 0.000 1.094 31 D CA 0.210 54.163 54.000 -0.077 0.000 0.897 31 D CB 1.404 42.242 40.800 0.065 0.000 1.200 31 D HN -0.036 nan 8.370 nan 0.000 0.429 32 D N 2.051 122.344 120.400 -0.179 0.000 2.218 32 D HA -0.143 4.496 4.640 -0.000 0.000 0.204 32 D C 1.009 177.269 176.300 -0.067 0.000 0.976 32 D CA 0.741 54.654 54.000 -0.145 0.000 0.853 32 D CB 0.222 40.909 40.800 -0.188 0.000 0.939 32 D HN 0.476 nan 8.370 nan 0.000 0.481 33 D N -0.294 120.090 120.400 -0.027 0.000 2.182 33 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 33 D C 1.758 178.090 176.300 0.053 0.000 0.986 33 D CA 0.810 54.810 54.000 -0.000 0.000 0.847 33 D CB -0.178 40.628 40.800 0.011 0.000 0.942 33 D HN 0.357 nan 8.370 nan 0.000 0.467 34 Y N 1.348 121.617 120.300 -0.052 0.000 2.239 34 Y HA 0.031 4.581 4.550 -0.000 0.000 0.293 34 Y C 1.890 177.790 175.900 -0.000 0.000 1.126 34 Y CA 0.941 59.022 58.100 -0.031 0.000 1.128 34 Y CB -0.313 38.129 38.460 -0.031 0.000 1.066 34 Y HN -0.186 nan 8.280 nan 0.000 0.516 35 N N 0.712 119.354 118.700 -0.097 0.000 2.104 35 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 35 N C 1.894 177.319 175.510 -0.143 0.000 1.024 35 N CA 2.296 55.249 53.050 -0.162 0.000 0.853 35 N CB -0.172 38.299 38.487 -0.027 0.000 1.008 35 N HN 0.452 nan 8.380 nan 0.000 0.424 36 I N -0.109 120.396 120.570 -0.109 0.000 2.556 36 I HA 0.026 4.196 4.170 -0.000 0.000 0.251 36 I C 2.415 178.477 176.117 -0.092 0.000 1.105 36 I CA 0.562 61.802 61.300 -0.099 0.000 1.436 36 I CB -0.497 37.427 38.000 -0.127 0.000 1.139 36 I HN 0.056 nan 8.210 nan 0.000 0.438 37 G N 0.526 109.276 108.800 -0.082 0.000 2.448 37 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 37 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 37 G C 1.444 176.306 174.900 -0.065 0.000 1.127 37 G CA 1.201 46.263 45.100 -0.065 0.000 0.766 37 G HN 0.261 nan 8.290 nan 0.000 0.552 38 V N -0.821 119.034 119.914 -0.098 0.000 3.054 38 V HA 0.053 4.173 4.120 -0.000 0.000 0.227 38 V C 2.647 178.668 176.094 -0.122 0.000 1.252 38 V CA 0.515 62.759 62.300 -0.093 0.000 1.279 38 V CB 0.026 31.808 31.823 -0.069 0.000 1.118 38 V HN 0.112 nan 8.190 nan 0.000 0.504 39 V N 0.517 120.280 119.914 -0.252 0.000 2.255 39 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 39 V C 2.626 178.654 176.094 -0.110 0.000 1.051 39 V CA 2.231 64.419 62.300 -0.185 0.000 1.018 39 V CB -0.694 30.987 31.823 -0.237 0.000 0.641 39 V HN 0.530 nan 8.190 nan 0.000 0.445 40 E N -0.264 119.874 120.200 -0.105 0.000 2.118 40 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 40 E C 2.364 178.938 176.600 -0.043 0.000 0.992 40 E CA 1.088 57.448 56.400 -0.067 0.000 0.804 40 E CB -0.310 29.361 29.700 -0.049 0.000 0.741 40 E HN 0.583 nan 8.360 nan 0.000 0.458 41 Q N 0.369 120.143 119.800 -0.043 0.000 2.050 41 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 41 Q C 2.492 178.487 176.000 -0.008 0.000 0.980 41 Q CA 0.879 56.666 55.803 -0.026 0.000 0.840 41 Q CB -0.429 28.292 28.738 -0.028 0.000 0.898 41 Q HN 0.393 nan 8.270 nan 0.000 0.424 42 I N 0.477 121.055 120.570 0.013 0.000 2.127 42 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 42 I C 2.516 178.656 176.117 0.038 0.000 1.075 42 I CA 1.330 62.673 61.300 0.071 0.000 1.334 42 I CB -0.311 37.795 38.000 0.177 0.000 1.040 42 I HN 0.197 nan 8.210 nan 0.000 0.405 43 R N 0.499 120.998 120.500 -0.002 0.000 2.083 43 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 43 R C 2.319 178.617 176.300 -0.003 0.000 1.137 43 R CA 1.587 57.676 56.100 -0.019 0.000 0.951 43 R CB -0.452 29.826 30.300 -0.036 0.000 0.851 43 R HN 0.529 nan 8.270 nan 0.000 0.434 44 Q N 0.476 120.274 119.800 -0.002 0.000 2.084 44 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 44 Q C 2.194 178.197 176.000 0.005 0.000 0.978 44 Q CA 1.400 57.206 55.803 0.004 0.000 0.844 44 Q CB -0.041 28.696 28.738 -0.002 0.000 0.898 44 Q HN 0.463 nan 8.270 nan 0.000 0.426 45 Q N -0.002 119.797 119.800 -0.001 0.000 2.119 45 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 45 Q C 2.010 178.020 176.000 0.016 0.000 0.972 45 Q CA 0.773 56.573 55.803 -0.005 0.000 0.847 45 Q CB 0.011 28.734 28.738 -0.025 0.000 0.903 45 Q HN 0.213 nan 8.270 nan 0.000 0.433 46 L N 0.124 121.357 121.223 0.017 0.000 1.994 46 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 46 L C 2.286 179.203 176.870 0.079 0.000 1.071 46 L CA 1.963 56.824 54.840 0.035 0.000 0.745 46 L CB -1.042 40.947 42.059 -0.117 0.000 0.892 46 L HN 0.199 nan 8.230 nan 0.000 0.431 47 T N -0.647 113.929 114.554 0.036 0.000 2.788 47 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 47 T C 1.904 176.623 174.700 0.032 0.000 1.044 47 T CA 1.209 63.332 62.100 0.039 0.000 1.139 47 T CB -0.381 68.517 68.868 0.051 0.000 0.867 47 T HN 0.429 nan 8.240 nan 0.000 0.454 48 A N 1.512 124.349 122.820 0.029 0.000 1.933 48 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 48 A C 2.212 179.808 177.584 0.020 0.000 1.175 48 A CA 0.965 53.010 52.037 0.012 0.000 0.628 48 A CB -0.665 18.336 19.000 0.002 0.000 0.814 48 A HN 0.322 nan 8.150 nan 0.000 0.444 49 L N -0.604 120.655 121.223 0.060 0.000 2.046 49 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 49 L C 2.949 179.903 176.870 0.140 0.000 1.077 49 L CA 2.108 56.987 54.840 0.066 0.000 0.747 49 L CB -1.597 40.513 42.059 0.086 0.000 0.896 49 L HN 0.454 nan 8.230 nan 0.000 0.432 50 A N -2.051 120.913 122.820 0.240 0.000 1.929 50 A HA -0.024 4.295 4.320 -0.000 0.000 0.216 50 A C 1.347 178.915 177.584 -0.026 0.000 1.176 50 A CA 1.672 53.830 52.037 0.203 0.000 0.628 50 A CB -0.160 18.878 19.000 0.062 0.000 0.816 50 A HN 0.435 nan 8.150 nan 0.000 0.444 51 T N -4.307 110.193 114.554 -0.091 0.000 2.840 51 T HA 0.498 4.848 4.350 -0.000 0.000 0.317 51 T C 0.160 174.801 174.700 -0.098 0.000 1.401 51 T CA 0.167 62.172 62.100 -0.158 0.000 1.028 51 T CB 1.351 69.999 68.868 -0.368 0.000 1.317 51 T HN 0.569 nan 8.240 nan 0.000 0.495 52 A N 1.841 124.611 122.820 -0.083 0.000 2.178 52 A HA 0.453 4.773 4.320 -0.000 0.000 0.211 52 A C 1.327 178.891 177.584 -0.033 0.000 1.157 52 A CA 0.667 52.676 52.037 -0.047 0.000 0.780 52 A CB -0.326 18.650 19.000 -0.041 0.000 0.828 52 A HN 0.794 nan 8.150 nan 0.000 0.476 53 S N 0.116 115.787 115.700 -0.048 0.000 2.632 53 S HA 0.359 4.829 4.470 -0.000 0.000 0.267 53 S C -0.030 174.609 174.600 0.065 0.000 1.276 53 S CA -0.571 57.634 58.200 0.007 0.000 0.998 53 S CB 0.498 63.709 63.200 0.019 0.000 0.953 53 S HN 0.400 nan 8.310 nan 0.000 0.547 54 E N 0.384 120.643 120.200 0.098 0.000 2.267 54 E HA 0.487 4.837 4.350 -0.000 0.000 0.258 54 E C 0.956 177.660 176.600 0.173 0.000 1.074 54 E CA 0.341 56.808 56.400 0.112 0.000 0.915 54 E CB 0.928 30.667 29.700 0.066 0.000 1.186 54 E HN 1.089 nan 8.360 nan 0.000 0.439 55 G N 0.126 108.994 108.800 0.113 0.000 2.175 55 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 55 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 55 G C -0.399 174.427 174.900 -0.125 0.000 0.982 55 G CA 0.110 45.218 45.100 0.013 0.000 0.641 55 G HN 0.301 nan 8.290 nan 0.000 0.527 56 Y N -0.244 120.031 120.300 -0.042 0.000 2.567 56 Y HA 0.808 5.358 4.550 -0.000 0.000 0.333 56 Y C 0.646 176.513 175.900 -0.055 0.000 1.106 56 Y CA -0.044 58.008 58.100 -0.079 0.000 1.157 56 Y CB 2.430 40.845 38.460 -0.074 0.000 1.277 56 Y HN 0.162 nan 8.280 nan 0.000 0.490 57 T N 0.260 114.832 114.554 0.029 0.000 2.853 57 T HA 0.586 4.936 4.350 -0.000 0.000 0.311 57 T C -1.318 173.376 174.700 -0.011 0.000 1.307 57 T CA -0.609 61.513 62.100 0.037 0.000 1.019 57 T CB 0.890 69.816 68.868 0.095 0.000 1.264 57 T HN 0.540 nan 8.240 nan 0.000 0.497 58 S N 0.991 116.717 115.700 0.043 0.000 2.593 58 S HA 0.821 5.291 4.470 -0.000 0.000 0.297 58 S C -1.056 173.571 174.600 0.046 0.000 1.112 58 S CA -0.675 57.537 58.200 0.021 0.000 1.043 58 S CB 1.704 64.901 63.200 -0.004 0.000 1.054 58 S HN 0.724 nan 8.310 nan 0.000 0.516 59 V N 4.228 124.162 119.914 0.032 0.000 2.612 59 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 59 V C -1.610 174.482 176.094 -0.004 0.000 1.059 59 V CA -0.692 61.613 62.300 0.008 0.000 0.886 59 V CB 1.142 32.989 31.823 0.039 0.000 1.007 59 V HN 0.806 nan 8.190 nan 0.000 0.426 60 L N 6.604 127.706 121.223 -0.202 0.000 2.325 60 L HA 0.676 5.016 4.340 -0.000 0.000 0.279 60 L C -0.774 175.984 176.870 -0.186 0.000 1.054 60 L CA -0.739 54.000 54.840 -0.168 0.000 0.804 60 L CB 1.632 43.372 42.059 -0.532 0.000 1.200 60 L HN 0.544 nan 8.230 nan 0.000 0.436 61 L N 2.398 123.740 121.223 0.200 0.000 2.409 61 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 61 L C -0.552 176.602 176.870 0.473 0.000 0.980 61 L CA -0.225 54.792 54.840 0.296 0.000 0.826 61 L CB 1.945 44.129 42.059 0.208 0.000 1.268 61 L HN 0.502 nan 8.230 nan 0.000 0.407 62 Q N 3.027 123.153 119.800 0.543 0.000 2.361 62 Q HA 0.616 4.956 4.340 -0.000 0.000 0.276 62 Q C 0.565 176.660 176.000 0.158 0.000 1.022 62 Q CA 1.147 57.176 55.803 0.376 0.000 0.898 62 Q CB 0.652 29.566 28.738 0.295 0.000 1.246 62 Q HN 1.034 nan 8.270 nan 0.000 0.410 63 G N 0.349 109.126 108.800 -0.038 0.000 2.362 63 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.517 63 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.517 63 G C -0.670 173.963 174.900 -0.444 0.000 1.256 63 G CA -0.501 44.276 45.100 -0.539 0.000 1.027 63 G HN 1.006 nan 8.290 nan 0.000 0.491 64 S N -0.582 114.708 115.700 -0.683 0.000 2.681 64 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 64 S C 1.852 176.391 174.600 -0.102 0.000 1.209 64 S CA 0.697 58.742 58.200 -0.258 0.000 0.988 64 S CB 1.234 64.357 63.200 -0.128 0.000 1.006 64 S HN 2.307 nan 8.310 nan 0.000 0.558 65 G N 0.667 109.417 108.800 -0.083 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 1.383 176.295 174.900 0.021 0.000 1.141 65 G CA 0.921 45.972 45.100 -0.081 0.000 0.763 65 G HN 0.696 nan 8.290 nan 0.000 0.554 66 S N -0.061 115.701 115.700 0.103 0.000 2.399 66 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 66 S C 2.043 176.767 174.600 0.207 0.000 1.022 66 S CA 0.945 59.236 58.200 0.152 0.000 0.983 66 S CB -0.355 62.956 63.200 0.184 0.000 0.803 66 S HN 0.471 nan 8.310 nan 0.000 0.480 67 Y N 1.620 121.928 120.300 0.013 0.000 2.181 67 Y HA -0.052 4.497 4.550 -0.000 0.000 0.288 67 Y C 2.615 178.528 175.900 0.021 0.000 1.146 67 Y CA 0.258 58.377 58.100 0.031 0.000 1.164 67 Y CB -1.066 37.431 38.460 0.060 0.000 0.982 67 Y HN 0.270 nan 8.280 nan 0.000 0.515 68 A N -0.690 122.234 122.820 0.174 0.000 1.930 68 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 68 A C 2.434 180.034 177.584 0.027 0.000 1.175 68 A CA 1.662 53.745 52.037 0.076 0.000 0.627 68 A CB -1.095 17.907 19.000 0.004 0.000 0.815 68 A HN 0.232 nan 8.150 nan 0.000 0.443 69 V N -0.033 119.893 119.914 0.019 0.000 2.343 69 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 69 V C 2.500 178.585 176.094 -0.016 0.000 1.051 69 V CA 2.302 64.598 62.300 -0.007 0.000 1.036 69 V CB -0.682 31.144 31.823 0.006 0.000 0.654 69 V HN 0.761 nan 8.190 nan 0.000 0.451 70 E N 0.139 120.338 120.200 -0.002 0.000 2.077 70 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 70 E C 2.252 178.836 176.600 -0.026 0.000 0.989 70 E CA 1.249 57.631 56.400 -0.029 0.000 0.800 70 E CB -0.228 29.441 29.700 -0.051 0.000 0.746 70 E HN 0.565 nan 8.360 nan 0.000 0.452 71 A N 0.384 123.208 122.820 0.007 0.000 1.908 71 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 71 A C 2.376 179.946 177.584 -0.023 0.000 1.181 71 A CA 1.507 53.555 52.037 0.019 0.000 0.627 71 A CB -0.626 18.412 19.000 0.063 0.000 0.818 71 A HN 0.230 nan 8.150 nan 0.000 0.445 72 V N -0.025 119.852 119.914 -0.061 0.000 2.358 72 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 72 V C 2.525 178.507 176.094 -0.188 0.000 1.047 72 V CA 1.806 64.007 62.300 -0.164 0.000 1.035 72 V CB -0.688 31.026 31.823 -0.181 0.000 0.658 72 V HN 0.568 nan 8.190 nan 0.000 0.452 73 L N 0.364 121.509 121.223 -0.130 0.000 2.131 73 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 73 L C 2.408 179.205 176.870 -0.122 0.000 1.092 73 L CA 1.651 56.410 54.840 -0.136 0.000 0.759 73 L CB -0.798 41.197 42.059 -0.107 0.000 0.903 73 L HN 0.487 nan 8.230 nan 0.000 0.435 74 G N -2.080 106.673 108.800 -0.077 0.000 2.744 74 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.211 74 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.211 74 G C 1.535 176.435 174.900 0.001 0.000 1.146 74 G CA 0.475 45.549 45.100 -0.043 0.000 0.787 74 G HN 0.300 nan 8.290 nan 0.000 0.534 75 S N 0.237 115.938 115.700 0.002 0.000 2.545 75 S HA 0.290 4.760 4.470 -0.000 0.000 0.232 75 S C 2.426 177.095 174.600 0.116 0.000 1.070 75 S CA 0.467 58.717 58.200 0.082 0.000 0.923 75 S CB 0.331 63.579 63.200 0.081 0.000 0.806 75 S HN 0.399 nan 8.310 nan 0.000 0.506 76 A N 0.652 123.428 122.820 -0.073 0.000 2.119 76 A HA 0.338 4.658 4.320 -0.000 0.000 0.216 76 A C 0.364 177.967 177.584 0.032 0.000 1.152 76 A CA 0.657 52.620 52.037 -0.125 0.000 0.708 76 A CB -0.185 18.364 19.000 -0.752 0.000 0.805 76 A HN 0.331 nan 8.150 nan 0.000 0.460 77 L N -0.712 120.432 121.223 -0.131 0.000 2.329 77 L HA 0.625 4.965 4.340 -0.000 0.000 0.279 77 L C 0.835 177.425 176.870 -0.466 0.000 1.014 77 L CA 0.020 54.664 54.840 -0.327 0.000 0.814 77 L CB 1.485 43.261 42.059 -0.471 0.000 1.257 77 L HN 0.154 nan 8.230 nan 0.000 0.424 78 G N 1.653 110.142 108.800 -0.518 0.000 2.547 78 G HA2 0.433 4.393 3.960 -0.000 0.000 0.291 78 G HA3 0.433 4.393 3.960 -0.000 0.000 0.291 78 G C -1.707 172.981 174.900 -0.353 0.000 1.211 78 G CA -0.858 43.786 45.100 -0.761 0.000 0.950 78 G HN 0.564 nan 8.290 nan 0.000 0.504 79 P HA -0.158 nan 4.420 nan 0.000 0.218 79 P C 0.903 178.153 177.300 -0.083 0.000 1.146 79 P CA 1.351 64.375 63.100 -0.127 0.000 0.813 79 P CB 0.209 31.861 31.700 -0.079 0.000 0.778 80 Q N -1.507 118.250 119.800 -0.071 0.000 2.172 80 Q HA 0.230 4.569 4.340 -0.000 0.000 0.217 80 Q C -0.338 175.651 176.000 -0.018 0.000 0.832 80 Q CA -0.482 55.301 55.803 -0.033 0.000 1.010 80 Q CB 0.070 28.799 28.738 -0.015 0.000 1.133 80 Q HN 0.061 nan 8.270 nan 0.000 0.489 81 D N 2.208 122.583 120.400 -0.042 0.000 2.312 81 D HA 0.319 4.959 4.640 -0.000 0.000 0.248 81 D C -0.889 175.403 176.300 -0.013 0.000 1.086 81 D CA -0.039 53.960 54.000 -0.003 0.000 0.948 81 D CB 1.447 42.206 40.800 -0.068 0.000 1.162 81 D HN 0.073 nan 8.370 nan 0.000 0.446 82 K N 0.392 120.821 120.400 0.049 0.000 2.513 82 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 82 K C -1.877 174.784 176.600 0.102 0.000 0.939 82 K CA -0.773 55.546 56.287 0.054 0.000 0.793 82 K CB 2.124 34.656 32.500 0.054 0.000 1.241 82 K HN 0.176 nan 8.250 nan 0.000 0.431 83 V N 5.706 125.680 119.914 0.100 0.000 2.495 83 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 83 V C -1.221 174.980 176.094 0.178 0.000 1.031 83 V CA -0.997 61.388 62.300 0.142 0.000 0.871 83 V CB 1.492 33.361 31.823 0.078 0.000 0.988 83 V HN 0.742 nan 8.190 nan 0.000 0.432 84 L N 8.394 129.722 121.223 0.175 0.000 2.295 84 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 84 L C -0.356 176.628 176.870 0.190 0.000 1.079 84 L CA 0.414 55.370 54.840 0.192 0.000 0.830 84 L CB 0.346 42.486 42.059 0.134 0.000 1.200 84 L HN 0.578 nan 8.230 nan 0.000 0.438 85 I N 6.432 127.116 120.570 0.191 0.000 2.312 85 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 85 I C 0.014 176.235 176.117 0.174 0.000 1.008 85 I CA -0.949 60.444 61.300 0.155 0.000 1.226 85 I CB 1.477 39.538 38.000 0.101 0.000 1.371 85 I HN 0.454 nan 8.210 nan 0.000 0.468 86 V N 3.350 123.383 119.914 0.198 0.000 2.583 86 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 86 V C 0.128 176.280 176.094 0.097 0.000 1.051 86 V CA 0.065 62.504 62.300 0.231 0.000 1.010 86 V CB 1.551 33.559 31.823 0.308 0.000 0.988 86 V HN 0.766 nan 8.190 nan 0.000 0.478 87 S N 4.551 120.247 115.700 -0.006 0.000 2.733 87 S HA 0.521 4.991 4.470 -0.000 0.000 0.307 87 S C -0.129 174.412 174.600 -0.097 0.000 1.127 87 S CA -0.259 57.915 58.200 -0.043 0.000 1.097 87 S CB -0.022 63.145 63.200 -0.056 0.000 1.003 87 S HN 1.162 nan 8.310 nan 0.000 0.477 88 N N 2.834 121.504 118.700 -0.050 0.000 2.646 88 N HA 0.553 5.293 4.740 -0.000 0.000 0.303 88 N C -0.012 175.479 175.510 -0.033 0.000 1.921 88 N CA -0.828 52.187 53.050 -0.059 0.000 0.872 88 N CB 1.001 39.463 38.487 -0.042 0.000 1.327 88 N HN 0.704 nan 8.380 nan 0.000 0.492 89 G N -0.835 107.934 108.800 -0.052 0.000 2.336 89 G HA2 0.374 4.334 3.960 -0.000 0.000 0.300 89 G HA3 0.374 4.334 3.960 -0.000 0.000 0.300 89 G C 0.150 174.965 174.900 -0.141 0.000 1.375 89 G CA -0.312 44.745 45.100 -0.071 0.000 0.885 89 G HN 0.250 nan 8.290 nan 0.000 0.599 90 A N -0.933 121.717 122.820 -0.283 0.000 1.978 90 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 90 A C 1.898 179.186 177.584 -0.494 0.000 1.170 90 A CA 2.456 54.223 52.037 -0.450 0.000 0.636 90 A CB -0.607 17.996 19.000 -0.661 0.000 0.810 90 A HN 0.840 nan 8.150 nan 0.000 0.448 91 Y N -0.319 119.976 120.300 -0.008 0.000 2.420 91 Y HA 0.129 4.679 4.550 -0.000 0.000 0.292 91 Y C 2.630 178.527 175.900 -0.006 0.000 1.119 91 Y CA 0.231 58.328 58.100 -0.005 0.000 1.229 91 Y CB -0.885 37.575 38.460 0.001 0.000 1.026 91 Y HN 0.288 nan 8.280 nan 0.000 0.554 92 G N -0.273 108.572 108.800 0.075 0.000 2.396 92 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 92 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 92 G C 1.933 176.834 174.900 0.002 0.000 1.166 92 G CA 0.778 45.908 45.100 0.050 0.000 0.793 92 G HN 0.414 nan 8.290 nan 0.000 0.533 93 A N 0.450 123.246 122.820 -0.040 0.000 1.978 93 A HA 0.051 4.370 4.320 -0.000 0.000 0.220 93 A C 1.819 179.371 177.584 -0.055 0.000 1.170 93 A CA 1.225 53.227 52.037 -0.059 0.000 0.636 93 A CB -0.333 18.614 19.000 -0.088 0.000 0.810 93 A HN 0.407 nan 8.150 nan 0.000 0.448 100 G N 0.791 109.462 108.800 -0.214 0.000 2.404 100 G HA2 0.162 4.122 3.960 -0.000 0.000 0.215 100 G HA3 0.162 4.122 3.960 -0.000 0.000 0.215 100 G C 0.973 175.858 174.900 -0.025 0.000 1.174 100 G CA 1.040 46.119 45.100 -0.035 0.000 0.780 100 G HN 0.449 nan 8.290 nan 0.000 0.537 104 I N 1.210 121.785 120.570 0.008 0.000 2.353 104 I HA 0.460 4.630 4.170 -0.000 0.000 0.248 104 I C 1.541 177.682 176.117 0.041 0.000 1.119 104 I CA 1.476 62.772 61.300 -0.007 0.000 1.417 104 I CB -0.092 37.874 38.000 -0.056 0.000 1.078 104 I HN 1.094 nan 8.210 nan 0.000 0.421 105 A N 0.756 123.672 122.820 0.161 0.000 2.435 105 A HA 0.200 4.520 4.320 -0.000 0.000 0.686 105 A C -0.163 177.546 177.584 0.208 0.000 0.138 105 A CA 0.083 52.200 52.037 0.133 0.000 0.024 105 A CB -1.785 17.238 19.000 0.038 0.000 3.974 105 A HN 0.678 nan 8.150 nan 0.000 0.548 106 H N 0.316 119.398 119.070 0.020 0.000 2.902 106 H HA 0.802 5.358 4.556 -0.000 0.000 0.297 106 H C -1.059 174.328 175.328 0.099 0.000 1.406 106 H CA -0.099 55.977 56.048 0.047 0.000 1.134 106 H CB 0.908 30.681 29.762 0.018 0.000 1.833 106 H HN 1.469 nan 8.280 nan 0.000 0.527 107 H N 0.407 119.489 119.070 0.021 0.000 3.013 107 H HA 0.649 5.205 4.556 -0.000 0.000 0.326 107 H C -1.307 174.091 175.328 0.116 0.000 0.973 107 H CA 0.075 56.114 56.048 -0.014 0.000 1.369 107 H CB 1.127 30.890 29.762 0.001 0.000 1.598 107 H HN 0.917 nan 8.280 nan 0.000 0.518 108 A N 5.282 127.910 122.820 -0.319 0.000 2.347 108 A HA 0.216 4.536 4.320 -0.000 0.000 0.287 108 A C -1.107 176.348 177.584 -0.214 0.000 1.199 108 A CA -0.430 51.525 52.037 -0.137 0.000 0.851 108 A CB -0.566 18.409 19.000 -0.041 0.000 1.118 108 A HN 0.817 nan 8.150 nan 0.000 0.525 109 Y N 3.379 123.610 120.300 -0.114 0.000 2.595 109 Y HA 0.345 4.895 4.550 -0.000 0.000 0.336 109 Y C -0.362 175.529 175.900 -0.014 0.000 0.996 109 Y CA -0.782 57.299 58.100 -0.031 0.000 1.260 109 Y CB 0.488 38.990 38.460 0.069 0.000 1.108 109 Y HN 0.646 nan 8.280 nan 0.000 0.509 110 D N 5.722 125.915 120.400 -0.346 0.000 2.373 110 D HA 0.152 4.792 4.640 -0.000 0.000 0.227 110 D C 0.080 176.113 176.300 -0.446 0.000 1.091 110 D CA -0.513 53.277 54.000 -0.349 0.000 0.840 110 D CB 0.667 41.363 40.800 -0.174 0.000 1.060 110 D HN 0.692 nan 8.370 nan 0.000 0.502 111 C N 2.462 121.454 119.300 -0.513 0.000 2.778 111 C HA 0.794 5.253 4.460 -0.000 0.000 0.294 111 C C 1.023 175.910 174.990 -0.171 0.000 1.331 111 C CA -0.011 58.793 59.018 -0.356 0.000 1.741 111 C CB -1.074 26.431 27.740 -0.391 0.000 2.106 111 C HN 0.730 nan 8.230 nan 0.000 0.603 112 G N 0.979 109.690 108.800 -0.148 0.000 2.730 112 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 112 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 112 G C -0.007 174.848 174.900 -0.076 0.000 1.343 112 G CA -0.020 45.025 45.100 -0.092 0.000 0.826 112 G HN 0.440 nan 8.290 nan 0.000 0.582 113 E N -0.886 119.276 120.200 -0.063 0.000 2.274 113 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 113 E C 2.317 178.891 176.600 -0.045 0.000 0.996 113 E CA 1.437 57.803 56.400 -0.057 0.000 0.840 113 E CB 0.072 29.733 29.700 -0.066 0.000 0.772 113 E HN 1.033 nan 8.360 nan 0.000 0.491 114 V N -2.849 117.043 119.914 -0.037 0.000 3.319 114 V HA 0.522 4.641 4.120 -0.000 0.000 0.317 114 V C 0.247 176.336 176.094 -0.009 0.000 1.411 114 V CA -0.338 61.947 62.300 -0.025 0.000 1.112 114 V CB 0.301 32.112 31.823 -0.020 0.000 1.031 114 V HN 0.039 nan 8.190 nan 0.000 0.448 115 A N 0.990 123.802 122.820 -0.013 0.000 2.337 115 A HA 0.770 5.090 4.320 -0.000 0.000 0.329 115 A C -0.005 177.587 177.584 0.014 0.000 1.146 115 A CA -0.949 51.088 52.037 -0.000 0.000 0.800 115 A CB 1.208 20.201 19.000 -0.011 0.000 1.220 115 A HN 0.493 nan 8.150 nan 0.000 0.472 116 R N 2.380 122.902 120.500 0.036 0.000 2.340 116 R HA 0.391 4.730 4.340 -0.000 0.000 0.300 116 R C -2.486 173.869 176.300 0.092 0.000 1.069 116 R CA -1.350 54.787 56.100 0.061 0.000 0.984 116 R CB 0.224 30.560 30.300 0.061 0.000 1.003 116 R HN 0.426 nan 8.270 nan 0.000 0.459 117 P HA -0.107 nan 4.420 nan 0.000 0.262 117 P C -1.143 176.291 177.300 0.224 0.000 1.182 117 P CA 0.336 63.585 63.100 0.248 0.000 0.761 117 P CB 0.427 32.291 31.700 0.273 0.000 0.795 118 D N 3.442 124.018 120.400 0.294 0.000 2.365 118 D HA 0.015 4.655 4.640 -0.000 0.000 0.237 118 D C 1.156 177.479 176.300 0.038 0.000 1.190 118 D CA -0.127 53.964 54.000 0.151 0.000 0.867 118 D CB 0.923 41.823 40.800 0.166 0.000 1.050 118 D HN -0.028 nan 8.370 nan 0.000 0.491 119 V N 4.449 124.378 119.914 0.024 0.000 2.392 119 V HA -0.290 3.829 4.120 -0.000 0.000 0.249 119 V C 2.416 178.469 176.094 -0.068 0.000 1.059 119 V CA 1.681 63.966 62.300 -0.026 0.000 1.051 119 V CB -0.484 31.340 31.823 0.002 0.000 0.658 119 V HN 0.597 nan 8.190 nan 0.000 0.455 120 Q N 0.078 119.854 119.800 -0.039 0.000 2.124 120 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 120 Q C 2.459 178.406 176.000 -0.088 0.000 0.977 120 Q CA 1.697 57.473 55.803 -0.045 0.000 0.850 120 Q CB -0.424 28.306 28.738 -0.013 0.000 0.901 120 Q HN 0.677 nan 8.270 nan 0.000 0.429 121 A N 1.018 123.772 122.820 -0.109 0.000 1.898 121 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 121 A C 2.051 179.434 177.584 -0.336 0.000 1.181 121 A CA 1.044 52.977 52.037 -0.173 0.000 0.620 121 A CB -0.557 18.372 19.000 -0.118 0.000 0.819 121 A HN 0.291 nan 8.150 nan 0.000 0.442 122 I N -0.260 120.050 120.570 -0.433 0.000 2.252 122 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 122 I C 2.287 178.221 176.117 -0.305 0.000 1.102 122 I CA 1.609 62.650 61.300 -0.432 0.000 1.385 122 I CB -0.402 37.392 38.000 -0.342 0.000 1.064 122 I HN 0.321 nan 8.210 nan 0.000 0.414 123 D N 1.436 121.690 120.400 -0.244 0.000 2.117 123 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 123 D C 2.161 178.324 176.300 -0.228 0.000 0.987 123 D CA 1.681 55.532 54.000 -0.248 0.000 0.829 123 D CB 0.126 40.857 40.800 -0.116 0.000 0.961 123 D HN 0.293 nan 8.370 nan 0.000 0.460 124 A N 0.416 123.136 122.820 -0.166 0.000 1.902 124 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 124 A C 2.602 180.091 177.584 -0.159 0.000 1.181 124 A CA 1.199 53.161 52.037 -0.125 0.000 0.623 124 A CB -0.728 18.218 19.000 -0.090 0.000 0.818 124 A HN 0.369 nan 8.150 nan 0.000 0.443 125 I N -0.305 120.141 120.570 -0.207 0.000 2.179 125 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 125 I C 2.378 178.348 176.117 -0.246 0.000 1.088 125 I CA 1.197 62.352 61.300 -0.242 0.000 1.357 125 I CB -0.419 37.429 38.000 -0.254 0.000 1.051 125 I HN 0.297 nan 8.210 nan 0.000 0.409 126 L N 0.450 121.500 121.223 -0.288 0.000 2.042 126 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 126 L C 2.167 178.903 176.870 -0.223 0.000 1.076 126 L CA 1.702 56.343 54.840 -0.331 0.000 0.749 126 L CB -0.785 40.882 42.059 -0.653 0.000 0.893 126 L HN 0.323 nan 8.230 nan 0.000 0.432 127 N N 0.008 118.603 118.700 -0.175 0.000 2.135 127 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 127 N C 1.863 177.344 175.510 -0.048 0.000 1.027 127 N CA 1.330 54.360 53.050 -0.033 0.000 0.849 127 N CB -0.303 38.187 38.487 0.005 0.000 1.002 127 N HN 0.271 nan 8.380 nan 0.000 0.425 128 A N -0.521 122.247 122.820 -0.087 0.000 2.070 128 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 128 A C 0.451 177.980 177.584 -0.091 0.000 1.159 128 A CA 1.237 53.223 52.037 -0.085 0.000 0.656 128 A CB -0.034 18.901 19.000 -0.108 0.000 0.800 128 A HN 0.255 nan 8.150 nan 0.000 0.453 129 D N -1.932 118.403 120.400 -0.109 0.000 2.358 129 D HA 0.259 4.899 4.640 -0.000 0.000 0.253 129 D C -2.312 173.951 176.300 -0.061 0.000 1.288 129 D CA -1.742 52.203 54.000 -0.092 0.000 0.950 129 D CB 1.516 42.234 40.800 -0.137 0.000 1.197 129 D HN 0.012 nan 8.370 nan 0.000 0.550 130 P HA -0.038 nan 4.420 nan 0.000 0.237 130 P C 1.021 178.323 177.300 0.002 0.000 1.178 130 P CA 0.545 63.644 63.100 -0.002 0.000 0.766 130 P CB 0.023 31.729 31.700 0.009 0.000 0.876 131 T N -3.001 111.549 114.554 -0.006 0.000 3.118 131 T HA 0.082 4.432 4.350 -0.000 0.000 0.260 131 T C 0.989 175.702 174.700 0.022 0.000 1.139 131 T CA -0.038 62.066 62.100 0.006 0.000 1.085 131 T CB -0.783 68.085 68.868 -0.000 0.000 0.934 131 T HN 0.004 nan 8.240 nan 0.000 0.518 132 I N 3.168 123.747 120.570 0.014 0.000 2.452 132 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 132 I C 1.321 177.476 176.117 0.064 0.000 1.079 132 I CA -0.317 61.007 61.300 0.040 0.000 1.387 132 I CB 1.141 39.144 38.000 0.005 0.000 1.404 132 I HN 0.317 nan 8.210 nan 0.000 0.522 133 S N 4.309 120.090 115.700 0.135 0.000 2.524 133 S HA 0.210 4.679 4.470 -0.000 0.000 0.222 133 S C 0.526 175.176 174.600 0.084 0.000 1.040 133 S CA -0.173 58.107 58.200 0.133 0.000 0.915 133 S CB 0.217 63.540 63.200 0.206 0.000 0.831 133 S HN 0.607 nan 8.310 nan 0.000 0.492 134 H N -0.001 119.106 119.070 0.062 0.000 2.747 134 H HA 0.623 5.179 4.556 -0.000 0.000 0.371 134 H C -1.262 174.129 175.328 0.104 0.000 1.161 134 H CA -0.939 55.164 56.048 0.093 0.000 1.167 134 H CB 1.941 31.751 29.762 0.080 0.000 1.732 134 H HN 0.137 nan 8.280 nan 0.000 0.544 135 I N 1.437 122.171 120.570 0.274 0.000 2.499 135 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 135 I C -0.352 175.960 176.117 0.325 0.000 1.048 135 I CA -0.500 60.951 61.300 0.252 0.000 1.062 135 I CB 1.871 39.980 38.000 0.183 0.000 1.238 135 I HN 0.582 nan 8.210 nan 0.000 0.426 139 H N 1.652 120.746 119.070 0.041 0.000 2.287 139 H HA 0.181 4.736 4.556 -0.000 0.000 0.309 139 H C 1.192 176.554 175.328 0.056 0.000 1.059 139 H CA 1.255 57.335 56.048 0.052 0.000 1.357 139 H CB 0.596 30.382 29.762 0.041 0.000 1.409 139 H HN 0.563 nan 8.280 nan 0.000 0.515 140 S N 1.362 117.054 115.700 -0.013 0.000 2.474 140 S HA 0.069 4.539 4.470 -0.000 0.000 0.320 140 S C -0.715 173.883 174.600 -0.004 0.000 1.067 140 S CA -0.736 57.406 58.200 -0.096 0.000 1.127 140 S CB 0.842 63.931 63.200 -0.185 0.000 0.971 140 S HN 0.319 nan 8.310 nan 0.000 0.472 141 E N 3.688 123.917 120.200 0.047 0.000 1.858 141 E HA 0.084 4.434 4.350 -0.000 0.000 0.267 141 E C 0.893 177.556 176.600 0.104 0.000 1.215 141 E CA 0.053 56.522 56.400 0.114 0.000 0.952 141 E CB 0.547 30.307 29.700 0.101 0.000 1.058 141 E HN 0.709 nan 8.360 nan 0.000 0.407 142 T N 1.448 116.077 114.554 0.125 0.000 2.897 142 T HA -0.136 4.213 4.350 -0.000 0.000 0.271 142 T C 1.669 176.477 174.700 0.180 0.000 1.084 142 T CA 1.428 63.590 62.100 0.103 0.000 1.123 142 T CB 0.078 68.963 68.868 0.029 0.000 0.865 142 T HN 0.375 nan 8.240 nan 0.000 0.496 143 T N 2.039 116.740 114.554 0.244 0.000 2.665 143 T HA -0.137 4.212 4.350 -0.000 0.000 0.268 143 T C 2.254 176.963 174.700 0.014 0.000 1.035 143 T CA 1.960 64.119 62.100 0.099 0.000 1.151 143 T CB -0.435 68.427 68.868 -0.011 0.000 0.862 143 T HN 0.715 nan 8.240 nan 0.000 0.438 144 T N -2.460 112.088 114.554 -0.009 0.000 3.016 144 T HA 0.545 4.895 4.350 -0.000 0.000 0.271 144 T C 0.929 175.567 174.700 -0.102 0.000 0.968 144 T CA 0.415 62.469 62.100 -0.075 0.000 0.891 144 T CB 0.513 69.334 68.868 -0.079 0.000 1.149 144 T HN 0.733 nan 8.240 nan 0.000 0.524 148 N N 5.385 124.190 118.700 0.174 0.000 2.513 148 N HA 0.526 5.265 4.740 -0.000 0.000 0.274 148 N C -2.444 173.193 175.510 0.211 0.000 1.189 148 N CA -1.351 51.809 53.050 0.184 0.000 0.975 148 N CB 0.920 39.518 38.487 0.185 0.000 1.157 148 N HN 0.441 nan 8.380 nan 0.000 0.465 149 P HA 0.122 nan 4.420 nan 0.000 0.237 149 P C 1.032 178.410 177.300 0.130 0.000 1.788 149 P CA -0.101 63.077 63.100 0.130 0.000 1.061 149 P CB -0.544 31.217 31.700 0.102 0.000 1.967 150 I N -0.075 120.562 120.570 0.112 0.000 2.454 150 I HA -0.214 3.955 4.170 -0.000 0.000 0.254 150 I C 1.249 177.468 176.117 0.168 0.000 1.156 150 I CA 1.433 62.814 61.300 0.136 0.000 1.433 150 I CB -0.773 37.156 38.000 -0.119 0.000 1.082 150 I HN 0.022 nan 8.210 nan 0.000 0.432 151 D N 1.537 121.987 120.400 0.083 0.000 2.103 151 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 151 D C 1.852 178.192 176.300 0.066 0.000 0.978 151 D CA 1.369 55.412 54.000 0.073 0.000 0.829 151 D CB -0.637 40.186 40.800 0.038 0.000 0.981 151 D HN 0.534 nan 8.370 nan 0.000 0.464 152 E N 0.311 120.545 120.200 0.056 0.000 2.077 152 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 152 E C 2.295 178.896 176.600 0.001 0.000 0.989 152 E CA 0.961 57.383 56.400 0.036 0.000 0.800 152 E CB -0.003 29.721 29.700 0.040 0.000 0.746 152 E HN 0.142 nan 8.360 nan 0.000 0.452 153 V N 0.819 120.731 119.914 -0.003 0.000 2.548 153 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 153 V C 2.264 178.145 176.094 -0.354 0.000 1.055 153 V CA 1.794 64.030 62.300 -0.107 0.000 1.065 153 V CB -0.693 31.131 31.823 0.001 0.000 0.681 153 V HN 0.389 nan 8.190 nan 0.000 0.462 154 G N -0.165 108.465 108.800 -0.284 0.000 2.404 154 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 154 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 154 G C 1.779 176.646 174.900 -0.055 0.000 1.174 154 G CA 0.925 45.823 45.100 -0.337 0.000 0.780 154 G HN 0.577 nan 8.290 nan 0.000 0.537 155 A N 0.247 123.098 122.820 0.052 0.000 1.933 155 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 155 A C 2.339 179.938 177.584 0.026 0.000 1.175 155 A CA 1.601 53.681 52.037 0.072 0.000 0.628 155 A CB -0.390 18.652 19.000 0.071 0.000 0.814 155 A HN 0.371 nan 8.150 nan 0.000 0.444 156 L N -0.558 120.656 121.223 -0.015 0.000 2.093 156 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 156 L C 2.724 179.605 176.870 0.018 0.000 1.085 156 L CA 1.877 56.730 54.840 0.021 0.000 0.755 156 L CB -0.706 41.319 42.059 -0.057 0.000 0.904 156 L HN 0.349 nan 8.230 nan 0.000 0.435 157 A N -1.766 120.972 122.820 -0.135 0.000 1.930 157 A HA -0.258 4.061 4.320 -0.000 0.000 0.217 157 A C 2.382 179.943 177.584 -0.039 0.000 1.175 157 A CA 1.569 53.526 52.037 -0.133 0.000 0.627 157 A CB -0.959 17.837 19.000 -0.340 0.000 0.815 157 A HN 0.660 nan 8.150 nan 0.000 0.443 158 H N -0.473 118.484 119.070 -0.187 0.000 2.428 158 H HA 0.002 4.558 4.556 -0.000 0.000 0.296 158 H C 2.199 177.417 175.328 -0.184 0.000 1.062 158 H CA 1.436 57.314 56.048 -0.284 0.000 1.350 158 H CB -0.094 29.192 29.762 -0.794 0.000 1.403 158 H HN 0.484 nan 8.280 nan 0.000 0.533 159 R N -0.387 120.080 120.500 -0.056 0.000 2.090 159 R HA -0.125 4.215 4.340 -0.000 0.000 0.228 159 R C 0.928 177.100 176.300 -0.213 0.000 1.110 159 R CA 1.112 57.144 56.100 -0.114 0.000 0.973 159 R CB 0.008 30.301 30.300 -0.011 0.000 0.869 159 R HN 0.290 nan 8.270 nan 0.000 0.440 160 Y N -0.527 119.687 120.300 -0.143 0.000 2.468 160 Y HA 0.282 4.831 4.550 -0.000 0.000 0.268 160 Y C 1.052 176.874 175.900 -0.129 0.000 1.177 160 Y CA 0.355 58.383 58.100 -0.120 0.000 1.265 160 Y CB 0.807 39.212 38.460 -0.093 0.000 1.103 160 Y HN 0.294 nan 8.280 nan 0.000 0.522 161 G N 1.091 109.851 108.800 -0.067 0.000 2.295 161 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.287 161 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.287 161 G C -0.106 174.768 174.900 -0.043 0.000 1.055 161 G CA -0.087 44.956 45.100 -0.095 0.000 0.922 161 G HN 0.067 nan 8.290 nan 0.000 0.503 162 K N 0.267 120.654 120.400 -0.021 0.000 2.123 162 K HA 0.537 4.857 4.320 -0.000 0.000 0.259 162 K C 0.484 177.068 176.600 -0.027 0.000 0.960 162 K CA -0.519 55.750 56.287 -0.030 0.000 0.872 162 K CB 1.190 33.686 32.500 -0.008 0.000 1.079 162 K HN 0.104 nan 8.250 nan 0.000 0.440 163 T N 2.290 116.772 114.554 -0.119 0.000 2.814 163 T HA 0.052 4.401 4.350 -0.000 0.000 0.297 163 T C -0.488 174.321 174.700 0.181 0.000 0.956 163 T CA 0.080 62.147 62.100 -0.054 0.000 1.123 163 T CB -0.112 68.537 68.868 -0.364 0.000 0.902 163 T HN 0.219 nan 8.240 nan 0.000 0.528 164 Y N 4.390 124.756 120.300 0.110 0.000 2.335 164 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 164 Y C -0.559 175.466 175.900 0.208 0.000 0.987 164 Y CA -2.018 56.169 58.100 0.145 0.000 1.140 164 Y CB 0.279 38.818 38.460 0.132 0.000 1.173 164 Y HN 0.523 nan 8.280 nan 0.000 0.486 165 I N 6.786 127.462 120.570 0.178 0.000 2.378 165 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 165 I C -1.023 174.986 176.117 -0.180 0.000 0.992 165 I CA -0.946 60.382 61.300 0.046 0.000 1.154 165 I CB 1.607 39.668 38.000 0.102 0.000 1.315 165 I HN 0.219 nan 8.210 nan 0.000 0.448 166 V N 4.678 124.457 119.914 -0.226 0.000 2.483 166 V HA 0.218 4.338 4.120 -0.000 0.000 0.297 166 V C -0.503 175.538 176.094 -0.089 0.000 1.027 166 V CA -0.609 61.554 62.300 -0.228 0.000 0.855 166 V CB 2.025 33.620 31.823 -0.380 0.000 0.995 166 V HN 0.644 nan 8.190 nan 0.000 0.424 167 D N 4.335 124.717 120.400 -0.030 0.000 2.422 167 D HA 0.536 5.176 4.640 -0.000 0.000 0.227 167 D C 0.169 176.480 176.300 0.018 0.000 1.190 167 D CA 0.187 54.176 54.000 -0.018 0.000 0.905 167 D CB 1.231 42.033 40.800 0.004 0.000 1.034 167 D HN 0.698 nan 8.370 nan 0.000 0.507 171 S N 0.360 116.082 115.700 0.036 0.000 2.830 171 S HA 0.430 4.900 4.470 -0.000 0.000 0.249 171 S C 0.142 174.844 174.600 0.169 0.000 1.084 171 S CA -0.235 57.989 58.200 0.040 0.000 0.852 171 S CB -0.488 62.632 63.200 -0.132 0.000 0.802 171 S HN 0.446 nan 8.310 nan 0.000 0.481 172 F N 4.322 124.335 119.950 0.104 0.000 2.612 172 F HA 0.435 4.961 4.527 -0.000 0.000 0.389 172 F C 1.496 177.385 175.800 0.148 0.000 1.055 172 F CA 1.160 59.242 58.000 0.136 0.000 1.232 172 F CB -0.099 39.002 39.000 0.168 0.000 1.044 172 F HN 0.602 nan 8.300 nan 0.000 0.560 173 G N 3.616 112.054 108.800 -0.603 0.000 2.213 173 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 173 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 173 G C 0.946 175.739 174.900 -0.178 0.000 0.991 173 G CA 0.158 44.988 45.100 -0.450 0.000 0.629 173 G HN 1.480 nan 8.290 nan 0.000 0.517 174 G N -0.514 108.263 108.800 -0.038 0.000 3.104 174 G HA2 0.563 4.523 3.960 -0.000 0.000 0.237 174 G HA3 0.563 4.523 3.960 -0.000 0.000 0.237 174 G C 0.242 175.210 174.900 0.113 0.000 1.035 174 G CA 0.341 45.487 45.100 0.076 0.000 0.844 174 G HN 0.612 nan 8.290 nan 0.000 0.531 175 I N 1.488 122.058 120.570 -0.000 0.000 2.512 175 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 175 I C -2.374 173.651 176.117 -0.153 0.000 1.069 175 I CA -1.893 59.321 61.300 -0.143 0.000 1.056 175 I CB 2.574 40.559 38.000 -0.026 0.000 1.229 175 I HN -0.138 nan 8.210 nan 0.000 0.429 179 I N 0.765 121.232 120.570 -0.172 0.000 2.567 179 I HA -0.037 4.133 4.170 -0.000 0.000 0.257 179 I C 1.737 177.723 176.117 -0.219 0.000 1.184 179 I CA 1.296 62.483 61.300 -0.188 0.000 1.451 179 I CB -0.092 37.785 38.000 -0.205 0.000 1.089 179 I HN 0.214 nan 8.210 nan 0.000 0.441 180 A N 1.686 124.308 122.820 -0.331 0.000 1.872 180 A HA 0.138 4.458 4.320 -0.000 0.000 0.214 180 A C 2.594 180.065 177.584 -0.189 0.000 1.187 180 A CA 1.509 53.435 52.037 -0.185 0.000 0.614 180 A CB -0.954 17.939 19.000 -0.178 0.000 0.826 180 A HN 0.554 nan 8.150 nan 0.000 0.442 181 A N -0.363 122.315 122.820 -0.237 0.000 1.972 181 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 181 A C 1.964 179.232 177.584 -0.526 0.000 1.169 181 A CA 1.339 53.176 52.037 -0.333 0.000 0.635 181 A CB -0.533 18.347 19.000 -0.200 0.000 0.810 181 A HN 0.456 nan 8.150 nan 0.000 0.446 182 L N -1.491 119.550 121.223 -0.303 0.000 2.599 182 L HA 0.020 4.360 4.340 -0.000 0.000 0.230 182 L C 0.269 177.133 176.870 -0.009 0.000 1.141 182 L CA 0.150 54.896 54.840 -0.157 0.000 0.877 182 L CB -0.510 41.533 42.059 -0.026 0.000 1.009 182 L HN 0.561 nan 8.230 nan 0.000 0.447 183 H N -1.466 117.673 119.070 0.115 0.000 2.936 183 H HA -0.111 4.445 4.556 -0.000 0.000 0.276 183 H C 0.237 175.767 175.328 0.336 0.000 1.216 183 H CA 0.474 56.636 56.048 0.191 0.000 1.132 183 H CB -2.147 27.706 29.762 0.151 0.000 1.303 183 H HN 0.301 nan 8.280 nan 0.000 0.370 184 I N 1.812 122.570 120.570 0.314 0.000 2.352 184 I HA 0.008 4.178 4.170 -0.000 0.000 0.290 184 I C 1.346 177.579 176.117 0.194 0.000 1.036 184 I CA 0.092 61.509 61.300 0.195 0.000 1.336 184 I CB 0.874 38.851 38.000 -0.039 0.000 1.407 184 I HN 0.020 nan 8.210 nan 0.000 0.497 185 D N 5.119 125.607 120.400 0.147 0.000 2.249 185 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 185 D C -0.457 175.626 176.300 -0.361 0.000 0.962 185 D CA 1.484 55.438 54.000 -0.076 0.000 0.860 185 D CB 0.317 41.094 40.800 -0.039 0.000 0.955 185 D HN 0.371 nan 8.370 nan 0.000 0.505 186 Y N 0.193 120.505 120.300 0.019 0.000 2.331 186 Y HA 0.356 4.906 4.550 -0.000 0.000 0.326 186 Y C -0.713 175.145 175.900 -0.070 0.000 1.020 186 Y CA -0.941 57.147 58.100 -0.020 0.000 1.136 186 Y CB 1.735 40.187 38.460 -0.015 0.000 1.157 186 Y HN -0.257 nan 8.280 nan 0.000 0.444 187 L N 5.490 126.737 121.223 0.040 0.000 2.280 187 L HA 0.672 5.012 4.340 -0.000 0.000 0.287 187 L C -1.126 175.691 176.870 -0.088 0.000 1.023 187 L CA -0.379 54.421 54.840 -0.066 0.000 0.819 187 L CB 0.463 42.434 42.059 -0.145 0.000 1.212 187 L HN 0.524 nan 8.230 nan 0.000 0.420 188 I N 4.135 124.639 120.570 -0.111 0.000 2.377 188 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 188 I C 0.178 176.122 176.117 -0.288 0.000 0.987 188 I CA -0.138 61.057 61.300 -0.176 0.000 1.185 188 I CB 1.718 39.649 38.000 -0.115 0.000 1.341 188 I HN 0.628 nan 8.210 nan 0.000 0.455 189 S N 3.113 118.464 115.700 -0.583 0.000 2.656 189 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 189 S C -1.027 173.018 174.600 -0.925 0.000 1.168 189 S CA -0.461 57.369 58.200 -0.617 0.000 0.817 189 S CB 2.041 65.032 63.200 -0.350 0.000 1.146 189 S HN 0.602 nan 8.310 nan 0.000 0.475 190 S N 0.326 115.740 115.700 -0.476 0.000 2.651 190 S HA 0.711 5.181 4.470 -0.000 0.000 0.291 190 S C 0.846 175.362 174.600 -0.140 0.000 1.141 190 S CA 0.061 58.043 58.200 -0.363 0.000 1.027 190 S CB 1.235 64.320 63.200 -0.192 0.000 1.043 190 S HN 0.984 nan 8.310 nan 0.000 0.530 191 A N 2.371 125.036 122.820 -0.258 0.000 2.132 191 A HA 0.138 4.458 4.320 -0.000 0.000 0.213 191 A C 1.206 178.854 177.584 0.107 0.000 1.154 191 A CA 0.476 52.412 52.037 -0.168 0.000 0.753 191 A CB -0.355 18.037 19.000 -1.013 0.000 0.826 191 A HN 0.906 nan 8.150 nan 0.000 0.469 192 N N -0.961 117.738 118.700 -0.002 0.000 2.328 192 N HA 0.161 4.901 4.740 -0.000 0.000 0.247 192 N C 0.188 175.716 175.510 0.030 0.000 1.165 192 N CA -0.190 52.883 53.050 0.038 0.000 0.873 192 N CB 0.544 39.026 38.487 -0.008 0.000 1.125 192 N HN 0.340 nan 8.380 nan 0.000 0.513 193 K N -0.016 120.420 120.400 0.058 0.000 4.563 193 K HA 0.299 4.619 4.320 -0.000 0.000 0.275 193 K C 1.285 177.940 176.600 0.092 0.000 1.045 193 K CA -0.153 56.152 56.287 0.029 0.000 1.901 193 K CB -0.280 32.213 32.500 -0.011 0.000 3.095 193 K HN -0.031 nan 8.250 nan 0.000 0.770 194 C N 1.845 121.225 119.300 0.134 0.000 2.411 194 C HA -0.037 4.423 4.460 -0.000 0.000 0.279 194 C C 2.566 177.666 174.990 0.184 0.000 1.288 194 C CA 0.706 59.869 59.018 0.241 0.000 1.764 194 C CB -0.894 26.987 27.740 0.235 0.000 1.974 194 C HN 0.426 nan 8.230 nan 0.000 0.498 195 I N -0.169 120.504 120.570 0.172 0.000 2.830 195 I HA -0.138 4.032 4.170 -0.000 0.000 0.263 195 I C 0.987 177.168 176.117 0.106 0.000 1.230 195 I CA 1.008 62.381 61.300 0.122 0.000 1.480 195 I CB -0.480 37.674 38.000 0.258 0.000 1.095 195 I HN 0.476 nan 8.210 nan 0.000 0.455 196 Q N 0.304 120.192 119.800 0.147 0.000 2.493 196 Q HA -0.148 4.192 4.340 -0.000 0.000 0.278 196 Q C 0.472 176.555 176.000 0.139 0.000 1.216 196 Q CA 0.190 56.067 55.803 0.124 0.000 0.875 196 Q CB -2.039 26.762 28.738 0.105 0.000 1.262 196 Q HN 0.681 nan 8.270 nan 0.000 0.468 197 G N -0.666 108.261 108.800 0.213 0.000 2.574 197 G HA2 0.635 4.595 3.960 -0.000 0.000 0.248 197 G HA3 0.635 4.595 3.960 -0.000 0.000 0.248 197 G C -0.442 174.573 174.900 0.192 0.000 1.422 197 G CA -0.315 44.951 45.100 0.278 0.000 1.051 197 G HN 0.071 nan 8.290 nan 0.000 0.560 198 V N 2.082 122.117 119.914 0.202 0.000 2.715 198 V HA 0.450 4.570 4.120 -0.000 0.000 0.310 198 V C -1.765 174.370 176.094 0.069 0.000 1.054 198 V CA -1.400 60.978 62.300 0.130 0.000 0.928 198 V CB 2.252 34.169 31.823 0.157 0.000 1.007 198 V HN 0.627 nan 8.190 nan 0.000 0.437 199 P HA 0.291 nan 4.420 nan 0.000 0.271 199 P C 0.433 177.750 177.300 0.028 0.000 1.233 199 P CA 0.713 63.797 63.100 -0.027 0.000 0.789 199 P CB 1.142 32.831 31.700 -0.019 0.000 0.951 200 G N -0.046 108.760 108.800 0.011 0.000 3.302 200 G HA2 0.031 3.991 3.960 -0.000 0.000 0.216 200 G HA3 0.031 3.991 3.960 -0.000 0.000 0.216 200 G C -0.356 174.685 174.900 0.234 0.000 1.008 200 G CA 0.057 45.236 45.100 0.132 0.000 0.852 200 G HN 0.653 nan 8.290 nan 0.000 0.485 201 F N -0.541 119.412 119.950 0.005 0.000 2.741 201 F HA 0.921 5.448 4.527 -0.000 0.000 0.313 201 F C -0.418 175.385 175.800 0.004 0.000 1.153 201 F CA -1.148 56.885 58.000 0.055 0.000 0.931 201 F CB 0.859 39.996 39.000 0.228 0.000 1.335 201 F HN 0.805 nan 8.300 nan 0.000 0.460 202 A N 0.849 123.699 122.820 0.050 0.000 2.475 202 A HA 0.992 5.312 4.320 -0.000 0.000 0.281 202 A C -1.744 175.904 177.584 0.108 0.000 1.263 202 A CA -0.563 51.364 52.037 -0.183 0.000 0.776 202 A CB 1.630 20.509 19.000 -0.201 0.000 1.347 202 A HN 1.493 nan 8.150 nan 0.000 0.443 203 F N -2.738 117.204 119.950 -0.013 0.000 2.686 203 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 203 F C -1.323 174.456 175.800 -0.036 0.000 1.128 203 F CA -1.270 56.734 58.000 0.008 0.000 0.946 203 F CB 1.244 40.259 39.000 0.026 0.000 1.336 203 F HN 0.352 nan 8.300 nan 0.000 0.457 204 V N 2.712 122.761 119.914 0.224 0.000 2.577 204 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 204 V C -0.482 175.683 176.094 0.118 0.000 1.042 204 V CA -0.700 61.671 62.300 0.118 0.000 0.872 204 V CB 1.886 33.763 31.823 0.089 0.000 0.998 204 V HN 0.722 nan 8.190 nan 0.000 0.423 205 I N 4.426 125.038 120.570 0.070 0.000 2.330 205 I HA 0.718 4.888 4.170 -0.000 0.000 0.286 205 I C 0.383 176.509 176.117 0.015 0.000 1.025 205 I CA -0.192 61.124 61.300 0.026 0.000 1.197 205 I CB 1.387 39.368 38.000 -0.032 0.000 1.358 205 I HN 0.705 nan 8.210 nan 0.000 0.467 206 A N 6.568 129.334 122.820 -0.091 0.000 2.354 206 A HA 0.631 4.951 4.320 -0.000 0.000 0.321 206 A C -0.227 177.062 177.584 -0.492 0.000 1.125 206 A CA -0.812 51.027 52.037 -0.330 0.000 0.799 206 A CB 1.302 20.008 19.000 -0.491 0.000 1.293 206 A HN 0.746 nan 8.150 nan 0.000 0.452 207 R N 0.975 120.984 120.500 -0.818 0.000 2.296 207 R HA 0.077 4.417 4.340 -0.000 0.000 0.323 207 R C 0.738 176.614 176.300 -0.708 0.000 1.067 207 R CA 0.154 55.557 56.100 -1.162 0.000 0.946 207 R CB 0.290 30.021 30.300 -0.949 0.000 0.991 207 R HN 0.990 nan 8.270 nan 0.000 0.448 208 E N 2.940 122.805 120.200 -0.558 0.000 2.147 208 E HA -0.356 3.994 4.350 -0.000 0.000 0.199 208 E C 1.508 177.953 176.600 -0.260 0.000 1.005 208 E CA 1.783 57.950 56.400 -0.387 0.000 0.810 208 E CB 0.162 29.780 29.700 -0.136 0.000 0.736 208 E HN 0.749 nan 8.360 nan 0.000 0.460 209 Q N -0.127 119.539 119.800 -0.222 0.000 2.135 209 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 209 Q C 1.712 177.647 176.000 -0.108 0.000 0.981 209 Q CA 1.450 57.180 55.803 -0.121 0.000 0.856 209 Q CB 0.164 28.835 28.738 -0.111 0.000 0.902 209 Q HN 0.059 nan 8.270 nan 0.000 0.425 210 K N 0.430 120.716 120.400 -0.190 0.000 2.044 210 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 210 K C 2.108 178.698 176.600 -0.018 0.000 1.049 210 K CA 0.549 56.775 56.287 -0.102 0.000 0.945 210 K CB -0.616 31.765 32.500 -0.198 0.000 0.724 210 K HN 0.295 nan 8.250 nan 0.000 0.440 211 L N 1.128 122.250 121.223 -0.169 0.000 2.083 211 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 211 L C 2.204 179.126 176.870 0.087 0.000 1.083 211 L CA 1.162 55.940 54.840 -0.103 0.000 0.752 211 L CB -0.398 41.311 42.059 -0.583 0.000 0.899 211 L HN 0.112 nan 8.230 nan 0.000 0.433 212 A N -0.468 122.399 122.820 0.078 0.000 2.076 212 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 212 A C 1.933 179.680 177.584 0.271 0.000 1.160 212 A CA 1.553 53.827 52.037 0.394 0.000 0.653 212 A CB -0.517 18.655 19.000 0.286 0.000 0.801 212 A HN 0.492 nan 8.150 nan 0.000 0.455 213 A N -2.230 120.645 122.820 0.092 0.000 2.460 213 A HA 0.350 4.669 4.320 -0.000 0.000 0.258 213 A C 1.087 178.519 177.584 -0.253 0.000 1.300 213 A CA 0.365 52.378 52.037 -0.039 0.000 0.913 213 A CB -0.698 18.312 19.000 0.017 0.000 1.031 213 A HN 0.472 nan 8.150 nan 0.000 0.512 214 C N 0.179 119.287 119.300 -0.321 0.000 2.855 214 C HA 0.214 4.674 4.460 -0.000 0.000 0.279 214 C C 1.056 175.491 174.990 -0.925 0.000 1.270 214 C CA -0.538 58.058 59.018 -0.702 0.000 1.702 214 C CB -1.707 25.966 27.740 -0.112 0.000 1.949 214 C HN 0.585 nan 8.230 nan 0.000 0.618 215 K N 1.030 120.691 120.400 -1.231 0.000 2.451 215 K HA 0.327 4.647 4.320 -0.000 0.000 0.280 215 K C 1.299 177.617 176.600 -0.470 0.000 1.020 215 K CA 1.285 56.874 56.287 -1.164 0.000 1.008 215 K CB 0.003 31.849 32.500 -1.091 0.000 0.917 215 K HN 0.484 nan 8.250 nan 0.000 0.478 216 G N 3.271 111.948 108.800 -0.204 0.000 2.205 216 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 216 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 216 G C 0.680 175.637 174.900 0.095 0.000 0.980 216 G CA 0.644 45.727 45.100 -0.029 0.000 0.632 216 G HN 0.949 nan 8.290 nan 0.000 0.533 217 H N 0.172 119.213 119.070 -0.047 0.000 2.357 217 H HA 0.150 4.706 4.556 -0.000 0.000 0.301 217 H C 2.030 177.353 175.328 -0.009 0.000 1.082 217 H CA 0.823 56.854 56.048 -0.028 0.000 1.342 217 H CB 0.118 29.863 29.762 -0.029 0.000 1.389 217 H HN 0.411 nan 8.280 nan 0.000 0.511 218 S N 0.510 116.297 115.700 0.146 0.000 2.549 218 S HA 0.019 4.489 4.470 -0.000 0.000 0.279 218 S C 1.247 175.890 174.600 0.071 0.000 1.321 218 S CA -0.474 57.781 58.200 0.092 0.000 1.054 218 S CB 1.058 64.319 63.200 0.101 0.000 0.899 218 S HN 0.337 nan 8.310 nan 0.000 0.497 219 R N 2.668 123.197 120.500 0.048 0.000 2.312 219 R HA 0.139 4.479 4.340 -0.000 0.000 0.205 219 R C 0.182 176.509 176.300 0.046 0.000 0.904 219 R CA 0.102 56.226 56.100 0.040 0.000 1.052 219 R CB 0.037 30.349 30.300 0.020 0.000 1.014 219 R HN 0.558 nan 8.270 nan 0.000 0.503 220 S N 0.611 116.344 115.700 0.055 0.000 2.437 220 S HA 0.153 4.623 4.470 -0.000 0.000 0.305 220 S C 0.793 175.457 174.600 0.107 0.000 1.109 220 S CA -0.709 57.531 58.200 0.067 0.000 1.099 220 S CB 1.410 64.640 63.200 0.049 0.000 1.004 220 S HN 0.269 nan 8.310 nan 0.000 0.475 221 L N 5.561 126.863 121.223 0.131 0.000 2.023 221 L HA 0.093 4.433 4.340 -0.000 0.000 0.205 221 L C 2.358 179.389 176.870 0.269 0.000 1.073 221 L CA 2.005 56.962 54.840 0.195 0.000 0.745 221 L CB -1.094 41.094 42.059 0.215 0.000 0.900 221 L HN 0.750 nan 8.230 nan 0.000 0.435 222 S N -0.352 115.520 115.700 0.287 0.000 2.383 222 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 222 S C 1.445 176.203 174.600 0.263 0.000 1.030 222 S CA 1.296 59.717 58.200 0.369 0.000 1.002 222 S CB -0.294 63.066 63.200 0.267 0.000 0.829 222 S HN 0.269 nan 8.310 nan 0.000 0.467 223 L N 1.570 122.897 121.223 0.174 0.000 2.741 223 L HA 0.318 4.658 4.340 -0.000 0.000 0.237 223 L C 0.158 177.097 176.870 0.116 0.000 1.178 223 L CA -0.023 54.898 54.840 0.136 0.000 0.973 223 L CB -0.411 41.695 42.059 0.078 0.000 1.255 223 L HN 0.060 nan 8.230 nan 0.000 0.498 224 D N 0.213 120.690 120.400 0.128 0.000 2.383 224 D HA -0.037 4.603 4.640 -0.000 0.000 0.245 224 D C 1.342 177.721 176.300 0.132 0.000 1.263 224 D CA 0.038 54.117 54.000 0.131 0.000 0.936 224 D CB 0.783 41.669 40.800 0.143 0.000 1.053 224 D HN 0.011 nan 8.370 nan 0.000 0.507 225 L N 5.373 126.674 121.223 0.131 0.000 2.079 225 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 225 L C 1.756 178.734 176.870 0.181 0.000 1.081 225 L CA 1.567 56.483 54.840 0.127 0.000 0.752 225 L CB -0.807 41.312 42.059 0.101 0.000 0.896 225 L HN 0.559 nan 8.230 nan 0.000 0.433 226 Y N -0.392 119.979 120.300 0.118 0.000 2.163 226 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 226 Y C 2.369 178.374 175.900 0.175 0.000 1.136 226 Y CA 1.848 60.059 58.100 0.186 0.000 1.147 226 Y CB -0.420 38.105 38.460 0.107 0.000 0.987 226 Y HN 0.190 nan 8.280 nan 0.000 0.509 227 A N -0.036 122.896 122.820 0.187 0.000 1.902 227 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 227 A C 2.145 179.683 177.584 -0.076 0.000 1.181 227 A CA 1.873 53.938 52.037 0.047 0.000 0.623 227 A CB -0.961 18.098 19.000 0.099 0.000 0.818 227 A HN 0.609 nan 8.150 nan 0.000 0.443 228 Q N -1.382 118.397 119.800 -0.035 0.000 2.096 228 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 228 Q C 1.769 177.715 176.000 -0.091 0.000 0.982 228 Q CA 2.316 58.067 55.803 -0.086 0.000 0.850 228 Q CB -0.478 28.236 28.738 -0.040 0.000 0.901 228 Q HN 0.768 nan 8.270 nan 0.000 0.422 229 W N 0.564 121.722 121.300 -0.236 0.000 2.379 229 W HA -0.092 4.568 4.660 -0.000 0.000 0.307 229 W C 1.890 178.226 176.519 -0.305 0.000 1.200 229 W CA 1.395 58.582 57.345 -0.262 0.000 1.297 229 W CB -0.296 29.020 29.460 -0.240 0.000 1.140 229 W HN 0.026 nan 8.180 nan 0.000 0.507 230 R N 0.521 120.667 120.500 -0.590 0.000 2.103 230 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 230 R C 1.615 177.613 176.300 -0.504 0.000 1.142 230 R CA 1.234 56.882 56.100 -0.753 0.000 0.960 230 R CB -1.769 28.172 30.300 -0.600 0.000 0.858 230 R HN 0.241 nan 8.270 nan 0.000 0.439 234 D N 0.271 120.422 120.400 -0.414 0.000 2.289 234 D HA 0.090 4.730 4.640 -0.000 0.000 0.207 234 D C 0.065 176.160 176.300 -0.343 0.000 0.966 234 D CA 0.723 54.519 54.000 -0.341 0.000 0.868 234 D CB -0.036 40.608 40.800 -0.260 0.000 0.943 234 D HN 0.233 nan 8.370 nan 0.000 0.514 235 N N 0.360 118.876 118.700 -0.307 0.000 2.480 235 N HA 0.036 4.776 4.740 -0.000 0.000 0.281 235 N C -0.870 174.548 175.510 -0.154 0.000 1.381 235 N CA -0.285 52.632 53.050 -0.222 0.000 0.903 235 N CB 0.312 38.739 38.487 -0.100 0.000 1.274 235 N HN 0.031 nan 8.380 nan 0.000 0.505 236 H N 0.135 119.123 119.070 -0.137 0.000 2.677 236 H HA -0.171 4.385 4.556 -0.000 0.000 0.321 236 H C 1.370 176.617 175.328 -0.134 0.000 1.171 236 H CA 1.060 57.029 56.048 -0.132 0.000 1.139 236 H CB -1.496 28.191 29.762 -0.125 0.000 1.515 236 H HN 0.695 nan 8.280 nan 0.000 0.423 237 G N -0.299 108.445 108.800 -0.094 0.000 2.179 237 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 237 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 237 G C 0.454 175.291 174.900 -0.105 0.000 0.977 237 G CA 0.624 45.644 45.100 -0.132 0.000 0.641 237 G HN 0.667 nan 8.290 nan 0.000 0.533 238 K N 0.074 120.456 120.400 -0.030 0.000 2.489 238 K HA 0.241 4.561 4.320 -0.000 0.000 0.278 238 K C -0.128 176.532 176.600 0.101 0.000 1.000 238 K CA -0.378 55.969 56.287 0.100 0.000 1.012 238 K CB 0.122 32.664 32.500 0.069 0.000 0.903 238 K HN 0.186 nan 8.250 nan 0.000 0.485 239 W N 3.929 125.222 121.300 -0.012 0.000 2.365 239 W HA 0.301 4.961 4.660 -0.000 0.000 0.316 239 W C 1.315 177.793 176.519 -0.068 0.000 1.164 239 W CA -0.700 56.622 57.345 -0.037 0.000 1.204 239 W CB 0.636 30.109 29.460 0.020 0.000 1.213 239 W HN 0.703 nan 8.180 nan 0.000 0.539 240 R N 0.921 121.411 120.500 -0.017 0.000 2.096 240 R HA -0.124 4.216 4.340 -0.000 0.000 0.240 240 R C 0.068 176.323 176.300 -0.075 0.000 1.139 240 R CA 1.217 57.170 56.100 -0.245 0.000 0.952 240 R CB -0.331 29.522 30.300 -0.746 0.000 0.854 240 R HN 0.222 nan 8.270 nan 0.000 0.436 241 F N -0.900 119.180 119.950 0.217 0.000 2.631 241 F HA 0.280 4.807 4.527 -0.000 0.000 0.350 241 F C 0.705 176.583 175.800 0.131 0.000 1.080 241 F CA -1.699 56.395 58.000 0.157 0.000 1.026 241 F CB -0.047 39.035 39.000 0.137 0.000 1.347 241 F HN -0.309 nan 8.300 nan 0.000 0.501 242 T N 1.374 116.095 114.554 0.279 0.000 2.905 242 T HA 0.322 4.672 4.350 -0.000 0.000 0.299 242 T C 0.068 174.746 174.700 -0.037 0.000 1.024 242 T CA 0.008 62.158 62.100 0.082 0.000 1.151 242 T CB -0.207 68.690 68.868 0.049 0.000 0.987 242 T HN 0.661 nan 8.240 nan 0.000 0.535 243 S N 3.468 118.995 115.700 -0.288 0.000 2.621 243 S HA 0.596 5.066 4.470 -0.000 0.000 0.302 243 S C -2.739 171.592 174.600 -0.448 0.000 1.093 243 S CA -1.769 56.032 58.200 -0.665 0.000 1.017 243 S CB 1.766 63.923 63.200 -1.738 0.000 1.077 243 S HN 0.486 nan 8.310 nan 0.000 0.517 244 P HA 0.137 nan 4.420 nan 0.000 0.225 244 P C 1.340 178.562 177.300 -0.130 0.000 1.813 244 P CA -0.193 62.829 63.100 -0.130 0.000 1.013 244 P CB -0.448 31.253 31.700 0.001 0.000 1.961 245 T N -0.991 113.408 114.554 -0.258 0.000 2.624 245 T HA -0.329 4.020 4.350 -0.000 0.000 0.266 245 T C 1.622 176.232 174.700 -0.151 0.000 1.050 245 T CA 1.484 63.385 62.100 -0.331 0.000 1.163 245 T CB -1.429 67.015 68.868 -0.707 0.000 0.861 245 T HN 0.363 nan 8.240 nan 0.000 0.443 246 H N 1.707 120.781 119.070 0.006 0.000 2.352 246 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 246 H C 2.979 178.397 175.328 0.149 0.000 1.097 246 H CA 2.139 58.238 56.048 0.085 0.000 1.311 246 H CB -0.940 28.856 29.762 0.055 0.000 1.377 246 H HN 0.745 nan 8.280 nan 0.000 0.504 247 T N -0.890 113.831 114.554 0.278 0.000 2.951 247 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 247 T C 2.260 177.225 174.700 0.443 0.000 1.073 247 T CA 0.936 63.235 62.100 0.332 0.000 1.134 247 T CB -0.765 68.307 68.868 0.341 0.000 0.884 247 T HN 0.058 nan 8.240 nan 0.000 0.479 248 V N 1.022 121.111 119.914 0.291 0.000 2.453 248 V HA -0.013 4.107 4.120 -0.000 0.000 0.247 248 V C 2.620 178.913 176.094 0.332 0.000 1.048 248 V CA 1.048 63.497 62.300 0.248 0.000 1.049 248 V CB -0.694 31.167 31.823 0.064 0.000 0.672 248 V HN 0.330 nan 8.190 nan 0.000 0.457 249 L N 0.485 121.868 121.223 0.267 0.000 2.083 249 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 249 L C 2.596 179.617 176.870 0.252 0.000 1.083 249 L CA 2.200 57.178 54.840 0.231 0.000 0.752 249 L CB -1.241 40.943 42.059 0.207 0.000 0.899 249 L HN 0.291 nan 8.230 nan 0.000 0.433 250 A N -1.434 121.561 122.820 0.293 0.000 1.933 250 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 250 A C 2.270 180.041 177.584 0.311 0.000 1.175 250 A CA 1.562 53.763 52.037 0.274 0.000 0.628 250 A CB -0.918 18.245 19.000 0.272 0.000 0.814 250 A HN 0.376 nan 8.150 nan 0.000 0.444 251 F N 0.889 120.994 119.950 0.257 0.000 2.146 251 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 251 F C 2.532 178.442 175.800 0.184 0.000 1.096 251 F CA 0.868 59.029 58.000 0.269 0.000 1.275 251 F CB -0.477 38.818 39.000 0.492 0.000 1.008 251 F HN 0.247 nan 8.300 nan 0.000 0.480 252 A N -0.405 122.536 122.820 0.202 0.000 1.933 252 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 252 A C 2.098 179.669 177.584 -0.021 0.000 1.175 252 A CA 1.830 53.893 52.037 0.045 0.000 0.628 252 A CB -0.925 18.128 19.000 0.089 0.000 0.814 252 A HN 0.499 nan 8.150 nan 0.000 0.444 253 Q N -0.283 119.541 119.800 0.039 0.000 2.079 253 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 253 Q C 2.038 178.028 176.000 -0.016 0.000 0.974 253 Q CA 1.960 57.779 55.803 0.028 0.000 0.840 253 Q CB -0.541 28.245 28.738 0.081 0.000 0.898 253 Q HN 0.556 nan 8.270 nan 0.000 0.430 254 A N 0.079 122.876 122.820 -0.038 0.000 1.933 254 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 254 A C 2.058 179.535 177.584 -0.178 0.000 1.175 254 A CA 1.322 53.310 52.037 -0.081 0.000 0.628 254 A CB -0.709 18.255 19.000 -0.060 0.000 0.814 254 A HN 0.459 nan 8.150 nan 0.000 0.444 255 L N -0.812 120.231 121.223 -0.300 0.000 2.056 255 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 255 L C 2.545 179.326 176.870 -0.149 0.000 1.078 255 L CA 1.622 56.293 54.840 -0.283 0.000 0.749 255 L CB -0.388 41.471 42.059 -0.333 0.000 0.901 255 L HN 0.359 nan 8.230 nan 0.000 0.433 256 K N -0.015 120.322 120.400 -0.105 0.000 2.097 256 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 256 K C 1.910 178.481 176.600 -0.049 0.000 1.049 256 K CA 1.273 57.523 56.287 -0.062 0.000 0.933 256 K CB -0.075 32.402 32.500 -0.038 0.000 0.717 256 K HN 0.356 nan 8.250 nan 0.000 0.442 257 E N 0.595 120.769 120.200 -0.043 0.000 2.208 257 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 257 E C 1.835 178.414 176.600 -0.035 0.000 0.988 257 E CA 0.357 56.745 56.400 -0.022 0.000 0.828 257 E CB 0.075 29.777 29.700 0.003 0.000 0.763 257 E HN 0.103 nan 8.360 nan 0.000 0.478 258 L N 0.845 122.027 121.223 -0.067 0.000 2.044 258 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 258 L C 2.179 179.002 176.870 -0.078 0.000 1.075 258 L CA 1.936 56.724 54.840 -0.086 0.000 0.747 258 L CB -0.672 41.313 42.059 -0.123 0.000 0.903 258 L HN -0.006 nan 8.230 nan 0.000 0.435 259 A N -0.388 122.387 122.820 -0.075 0.000 1.902 259 A HA -0.267 4.052 4.320 -0.000 0.000 0.217 259 A C 2.468 180.025 177.584 -0.044 0.000 1.181 259 A CA 1.992 53.992 52.037 -0.061 0.000 0.623 259 A CB -0.684 18.281 19.000 -0.057 0.000 0.818 259 A HN 0.528 nan 8.150 nan 0.000 0.443 260 K N -0.228 120.151 120.400 -0.036 0.000 2.097 260 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 260 K C 1.993 178.582 176.600 -0.017 0.000 1.049 260 K CA 1.668 57.942 56.287 -0.022 0.000 0.933 260 K CB -0.144 32.348 32.500 -0.013 0.000 0.717 260 K HN 0.646 nan 8.250 nan 0.000 0.442 261 E N -1.007 119.181 120.200 -0.020 0.000 2.274 261 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 261 E C 0.575 177.159 176.600 -0.026 0.000 0.996 261 E CA 1.031 57.423 56.400 -0.013 0.000 0.840 261 E CB 0.166 29.854 29.700 -0.021 0.000 0.772 261 E HN 0.532 nan 8.360 nan 0.000 0.491 262 G N -0.686 108.091 108.800 -0.039 0.000 2.174 262 G HA2 0.019 3.979 3.960 -0.000 0.000 0.140 262 G HA3 0.019 3.979 3.960 -0.000 0.000 0.140 262 G C 0.491 175.358 174.900 -0.054 0.000 1.031 262 G CA -0.186 44.891 45.100 -0.039 0.000 0.728 262 G HN 0.810 nan 8.290 nan 0.000 0.496 263 G N -1.670 107.087 108.800 -0.071 0.000 2.760 263 G HA2 0.063 4.023 3.960 -0.000 0.000 0.246 263 G HA3 0.063 4.023 3.960 -0.000 0.000 0.246 263 G C 0.960 175.793 174.900 -0.111 0.000 1.359 263 G CA 0.051 45.098 45.100 -0.088 0.000 0.861 263 G HN 1.225 nan 8.290 nan 0.000 0.541 264 V N 0.831 120.668 119.914 -0.129 0.000 2.392 264 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 264 V C 3.426 179.468 176.094 -0.087 0.000 1.059 264 V CA 3.485 65.698 62.300 -0.144 0.000 1.051 264 V CB -1.413 30.308 31.823 -0.171 0.000 0.658 264 V HN 1.779 nan 8.190 nan 0.000 0.455 265 A N 0.070 122.854 122.820 -0.060 0.000 1.883 265 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 265 A C 2.429 180.011 177.584 -0.002 0.000 1.186 265 A CA 2.364 54.394 52.037 -0.011 0.000 0.624 265 A CB -0.782 18.209 19.000 -0.016 0.000 0.822 265 A HN 0.592 nan 8.150 nan 0.000 0.444 266 A N -0.586 122.207 122.820 -0.044 0.000 1.897 266 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 266 A C 2.231 179.747 177.584 -0.114 0.000 1.181 266 A CA 1.669 53.672 52.037 -0.056 0.000 0.620 266 A CB -0.454 18.515 19.000 -0.051 0.000 0.821 266 A HN 0.553 nan 8.150 nan 0.000 0.443 267 R N -1.079 119.310 120.500 -0.185 0.000 2.081 267 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 267 R C 2.240 178.261 176.300 -0.464 0.000 1.131 267 R CA 1.726 57.588 56.100 -0.397 0.000 0.960 267 R CB -0.574 29.440 30.300 -0.476 0.000 0.856 267 R HN 0.795 nan 8.270 nan 0.000 0.436 268 H N -0.145 118.738 119.070 -0.312 0.000 2.352 268 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 268 H C 1.529 176.812 175.328 -0.075 0.000 1.097 268 H CA 1.644 57.596 56.048 -0.160 0.000 1.311 268 H CB 0.325 30.041 29.762 -0.078 0.000 1.377 268 H HN 0.289 nan 8.280 nan 0.000 0.504 269 Q N 0.749 120.448 119.800 -0.169 0.000 2.124 269 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 269 Q C 2.554 178.477 176.000 -0.129 0.000 0.977 269 Q CA 1.234 56.938 55.803 -0.165 0.000 0.850 269 Q CB -0.406 28.295 28.738 -0.062 0.000 0.901 269 Q HN 0.526 nan 8.270 nan 0.000 0.429 270 R N -0.294 120.136 120.500 -0.117 0.000 2.062 270 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 270 R C 2.259 178.589 176.300 0.050 0.000 1.136 270 R CA 1.164 57.236 56.100 -0.048 0.000 0.948 270 R CB -0.369 29.876 30.300 -0.092 0.000 0.845 270 R HN 0.300 nan 8.270 nan 0.000 0.430 271 Y N 0.465 120.689 120.300 -0.127 0.000 2.114 271 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 271 Y C 2.758 178.583 175.900 -0.125 0.000 1.165 271 Y CA 1.371 59.402 58.100 -0.116 0.000 1.148 271 Y CB -0.213 38.197 38.460 -0.084 0.000 0.972 271 Y HN 0.412 nan 8.280 nan 0.000 0.504 272 Q N 0.474 120.251 119.800 -0.038 0.000 2.084 272 Q HA -0.297 4.043 4.340 -0.000 0.000 0.202 272 Q C 2.213 178.190 176.000 -0.039 0.000 0.978 272 Q CA 1.825 57.563 55.803 -0.107 0.000 0.844 272 Q CB -0.072 28.473 28.738 -0.322 0.000 0.898 272 Q HN 0.329 nan 8.270 nan 0.000 0.426 273 Q N 0.536 120.317 119.800 -0.032 0.000 2.123 273 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 273 Q C 1.294 177.308 176.000 0.023 0.000 0.966 273 Q CA 2.062 57.865 55.803 0.000 0.000 0.845 273 Q CB -0.113 28.627 28.738 0.004 0.000 0.907 273 Q HN 0.509 nan 8.270 nan 0.000 0.439 274 N N -0.677 118.040 118.700 0.028 0.000 2.069 274 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 274 N C 1.682 177.209 175.510 0.027 0.000 1.031 274 N CA 1.067 54.135 53.050 0.030 0.000 0.852 274 N CB -0.115 38.383 38.487 0.019 0.000 1.018 274 N HN 0.270 nan 8.380 nan 0.000 0.423 275 Q N 1.488 121.298 119.800 0.018 0.000 2.061 275 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 275 Q C 1.951 177.983 176.000 0.054 0.000 0.984 275 Q CA 1.550 57.364 55.803 0.018 0.000 0.846 275 Q CB 0.000 28.737 28.738 -0.002 0.000 0.902 275 Q HN 0.367 nan 8.270 nan 0.000 0.421 276 R N -0.523 120.010 120.500 0.055 0.000 2.081 276 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 276 R C 2.577 178.922 176.300 0.074 0.000 1.131 276 R CA 1.467 57.611 56.100 0.072 0.000 0.960 276 R CB -0.190 30.142 30.300 0.054 0.000 0.856 276 R HN 0.134 nan 8.270 nan 0.000 0.436 277 S N 1.220 116.955 115.700 0.058 0.000 2.382 277 S HA -0.129 4.340 4.470 -0.000 0.000 0.228 277 S C 1.777 176.417 174.600 0.066 0.000 1.027 277 S CA 0.950 59.183 58.200 0.056 0.000 0.991 277 S CB -0.205 63.022 63.200 0.044 0.000 0.823 277 S HN 0.165 nan 8.310 nan 0.000 0.469 278 L N 1.871 123.139 121.223 0.076 0.000 1.994 278 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 278 L C 2.208 179.175 176.870 0.162 0.000 1.071 278 L CA 1.624 56.522 54.840 0.096 0.000 0.745 278 L CB -0.831 41.297 42.059 0.116 0.000 0.892 278 L HN 0.118 nan 8.230 nan 0.000 0.431 279 V N 0.322 120.359 119.914 0.205 0.000 2.287 279 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 279 V C 2.825 179.047 176.094 0.213 0.000 1.053 279 V CA 1.800 64.263 62.300 0.272 0.000 1.027 279 V CB -1.478 30.474 31.823 0.215 0.000 0.646 279 V HN 0.636 nan 8.190 nan 0.000 0.447 280 A N 0.096 123.003 122.820 0.144 0.000 1.877 280 A HA 0.044 4.363 4.320 -0.000 0.000 0.216 280 A C 1.722 179.370 177.584 0.106 0.000 1.186 280 A CA 1.514 53.619 52.037 0.114 0.000 0.620 280 A CB -1.199 17.851 19.000 0.083 0.000 0.822 280 A HN 0.588 nan 8.150 nan 0.000 0.443 284 A N 1.240 124.140 122.820 0.133 0.000 2.024 284 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 284 A C 1.726 179.368 177.584 0.097 0.000 1.164 284 A CA 1.158 53.252 52.037 0.094 0.000 0.643 284 A CB -0.351 18.692 19.000 0.073 0.000 0.806 284 A HN 0.179 nan 8.150 nan 0.000 0.451 285 L N -1.849 119.469 121.223 0.158 0.000 2.591 285 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 285 L C 1.664 178.598 176.870 0.106 0.000 1.133 285 L CA 0.567 55.509 54.840 0.170 0.000 0.880 285 L CB 0.056 42.299 42.059 0.307 0.000 1.033 285 L HN 0.582 nan 8.230 nan 0.000 0.450 286 G N -0.801 108.063 108.800 0.107 0.000 2.179 286 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 286 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 286 G C 0.140 175.014 174.900 -0.042 0.000 0.990 286 G CA -0.560 44.529 45.100 -0.017 0.000 0.646 286 G HN 0.114 nan 8.290 nan 0.000 0.517 287 F N 1.174 121.192 119.950 0.113 0.000 2.375 287 F HA 0.640 5.167 4.527 -0.000 0.000 0.313 287 F C 0.827 176.759 175.800 0.219 0.000 1.176 287 F CA -0.574 57.527 58.000 0.168 0.000 1.142 287 F CB 0.667 39.760 39.000 0.156 0.000 1.275 287 F HN -0.088 nan 8.300 nan 0.000 0.544 288 N N -0.652 118.347 118.700 0.499 0.000 2.225 288 N HA 0.255 4.995 4.740 -0.000 0.000 0.298 288 N C -1.027 174.768 175.510 0.476 0.000 1.076 288 N CA -0.517 52.784 53.050 0.418 0.000 0.792 288 N CB 2.093 40.747 38.487 0.279 0.000 1.498 288 N HN 0.608 nan 8.380 nan 0.000 0.474 289 T N -1.054 113.678 114.554 0.298 0.000 2.910 289 T HA 0.176 4.526 4.350 -0.000 0.000 0.293 289 T C 1.449 176.168 174.700 0.033 0.000 1.015 289 T CA -0.560 61.543 62.100 0.005 0.000 1.094 289 T CB 1.056 69.928 68.868 0.007 0.000 0.968 289 T HN 0.335 nan 8.240 nan 0.000 0.521 290 L N 1.985 123.035 121.223 -0.288 0.000 2.056 290 L HA 0.319 4.659 4.340 -0.000 0.000 0.207 290 L C 0.400 177.222 176.870 -0.079 0.000 1.078 290 L CA 1.458 56.036 54.840 -0.437 0.000 0.749 290 L CB -0.494 41.243 42.059 -0.538 0.000 0.901 290 L HN 0.683 nan 8.230 nan 0.000 0.433 291 L N -0.363 120.857 121.223 -0.003 0.000 2.330 291 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 291 L C -0.470 176.460 176.870 0.101 0.000 1.013 291 L CA -1.196 53.693 54.840 0.082 0.000 0.816 291 L CB 1.039 43.164 42.059 0.109 0.000 1.287 291 L HN -0.127 nan 8.230 nan 0.000 0.435 292 D N 0.802 121.186 120.400 -0.027 0.000 2.382 292 D HA -0.004 4.636 4.640 -0.000 0.000 0.245 292 D C 0.476 176.491 176.300 -0.475 0.000 1.120 292 D CA -0.142 53.778 54.000 -0.133 0.000 0.890 292 D CB 1.199 41.953 40.800 -0.077 0.000 1.201 292 D HN 0.456 nan 8.370 nan 0.000 0.433 293 D N 1.197 121.229 120.400 -0.613 0.000 2.220 293 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 293 D C 1.562 177.534 176.300 -0.547 0.000 1.001 293 D CA 1.019 54.455 54.000 -0.941 0.000 0.875 293 D CB 0.009 40.624 40.800 -0.309 0.000 0.921 293 D HN 0.633 nan 8.370 nan 0.000 0.454 294 E N -0.360 119.674 120.200 -0.277 0.000 2.171 294 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 294 E C 1.126 177.675 176.600 -0.085 0.000 0.997 294 E CA 0.793 57.117 56.400 -0.126 0.000 0.810 294 E CB 0.085 29.741 29.700 -0.073 0.000 0.738 294 E HN 0.165 nan 8.360 nan 0.000 0.467 295 L N 0.555 121.711 121.223 -0.111 0.000 2.640 295 L HA 0.121 4.461 4.340 -0.000 0.000 0.230 295 L C 0.178 177.108 176.870 0.100 0.000 1.123 295 L CA 0.204 55.047 54.840 0.005 0.000 0.900 295 L CB -0.266 41.806 42.059 0.022 0.000 1.146 295 L HN 0.029 nan 8.230 nan 0.000 0.484 296 H N 0.049 119.108 119.070 -0.017 0.000 2.871 296 H HA 0.311 4.867 4.556 -0.000 0.000 0.355 296 H C 0.798 176.117 175.328 -0.015 0.000 1.092 296 H CA -0.496 55.531 56.048 -0.034 0.000 1.420 296 H CB 0.537 30.274 29.762 -0.042 0.000 1.400 296 H HN 0.169 nan 8.280 nan 0.000 0.604 297 S N 3.123 118.869 115.700 0.077 0.000 2.608 297 S HA 0.338 4.808 4.470 -0.000 0.000 0.291 297 S C -2.195 172.416 174.600 0.018 0.000 1.146 297 S CA -1.520 56.694 58.200 0.024 0.000 1.043 297 S CB 2.401 65.576 63.200 -0.041 0.000 1.037 297 S HN 0.470 nan 8.310 nan 0.000 0.520 298 P HA 0.218 nan 4.420 nan 0.000 0.249 298 P C 0.532 177.812 177.300 -0.033 0.000 1.544 298 P CA -0.096 63.025 63.100 0.036 0.000 0.932 298 P CB -0.553 31.203 31.700 0.093 0.000 1.524 299 I N -3.732 116.778 120.570 -0.099 0.000 4.471 299 I HA 0.479 4.649 4.170 -0.000 0.000 0.326 299 I C 0.344 176.340 176.117 -0.201 0.000 1.300 299 I CA -0.102 61.067 61.300 -0.219 0.000 1.237 299 I CB 0.730 38.610 38.000 -0.201 0.000 1.195 299 I HN -0.190 nan 8.210 nan 0.000 0.427 300 I N 0.132 120.611 120.570 -0.153 0.000 2.842 300 I HA 0.521 4.691 4.170 -0.000 0.000 0.297 300 I C -1.565 174.438 176.117 -0.191 0.000 1.380 300 I CA -0.144 61.075 61.300 -0.134 0.000 1.018 300 I CB 2.282 40.220 38.000 -0.104 0.000 1.311 300 I HN -0.002 nan 8.210 nan 0.000 0.439 301 T N 5.487 119.913 114.554 -0.212 0.000 2.881 301 T HA 0.719 5.069 4.350 -0.000 0.000 0.290 301 T C -0.667 173.714 174.700 -0.531 0.000 1.000 301 T CA -0.481 61.333 62.100 -0.477 0.000 0.978 301 T CB 1.664 70.138 68.868 -0.657 0.000 0.997 301 T HN 0.667 nan 8.240 nan 0.000 0.443 302 A N 2.941 125.396 122.820 -0.608 0.000 2.290 302 A HA 0.832 5.152 4.320 -0.000 0.000 0.310 302 A C -0.982 176.122 177.584 -0.801 0.000 1.202 302 A CA -0.490 51.234 52.037 -0.522 0.000 0.837 302 A CB 0.033 18.821 19.000 -0.353 0.000 1.139 302 A HN 0.702 nan 8.150 nan 0.000 0.509 303 F N 0.415 120.004 119.950 -0.601 0.000 2.546 303 F HA 0.457 4.983 4.527 -0.000 0.000 0.320 303 F C -0.285 175.203 175.800 -0.521 0.000 1.076 303 F CA -0.497 57.157 58.000 -0.577 0.000 0.928 303 F CB 1.351 39.878 39.000 -0.787 0.000 1.189 303 F HN 0.539 nan 8.300 nan 0.000 0.465 304 Y N 0.970 121.275 120.300 0.008 0.000 2.511 304 Y HA 0.144 4.694 4.550 -0.000 0.000 0.332 304 Y C 0.891 176.851 175.900 0.101 0.000 1.177 304 Y CA 0.182 58.297 58.100 0.024 0.000 1.422 304 Y CB 0.493 38.971 38.460 0.031 0.000 1.271 304 Y HN 0.474 nan 8.280 nan 0.000 0.550 305 S N 5.589 121.441 115.700 0.252 0.000 2.549 305 S HA 0.127 4.597 4.470 -0.000 0.000 0.283 305 S C -2.280 172.196 174.600 -0.207 0.000 1.320 305 S CA -1.144 57.129 58.200 0.122 0.000 1.058 305 S CB 0.290 63.603 63.200 0.188 0.000 0.882 305 S HN 0.375 nan 8.310 nan 0.000 0.498 306 P HA 0.093 nan 4.420 nan 0.000 0.266 306 P C 0.268 177.276 177.300 -0.486 0.000 1.195 306 P CA -0.044 62.637 63.100 -0.698 0.000 0.768 306 P CB 0.415 31.353 31.700 -1.271 0.000 0.838 307 E N 0.287 120.322 120.200 -0.275 0.000 2.442 307 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 307 E C 0.383 176.905 176.600 -0.131 0.000 1.030 307 E CA 0.054 56.365 56.400 -0.150 0.000 0.869 307 E CB 0.039 29.678 29.700 -0.102 0.000 0.857 307 E HN 0.556 nan 8.360 nan 0.000 0.505 308 D N 2.170 122.450 120.400 -0.200 0.000 2.586 308 D HA -0.069 4.571 4.640 -0.000 0.000 0.234 308 D C -1.257 175.004 176.300 -0.064 0.000 1.132 308 D CA -1.044 52.885 54.000 -0.118 0.000 0.860 308 D CB 1.098 41.824 40.800 -0.123 0.000 1.159 308 D HN -0.019 nan 8.370 nan 0.000 0.490 309 P HA -0.170 nan 4.420 nan 0.000 0.223 309 P C 0.856 178.185 177.300 0.048 0.000 1.144 309 P CA 1.133 64.246 63.100 0.022 0.000 0.783 309 P CB 0.328 32.043 31.700 0.026 0.000 0.771 310 Q N -1.991 117.847 119.800 0.063 0.000 2.398 310 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 310 Q C 0.542 176.619 176.000 0.127 0.000 0.932 310 Q CA -0.163 55.721 55.803 0.135 0.000 0.916 310 Q CB -0.172 28.683 28.738 0.195 0.000 1.024 310 Q HN 0.280 nan 8.270 nan 0.000 0.504 311 Y N 1.901 122.078 120.300 -0.204 0.000 2.511 311 Y HA 0.041 4.591 4.550 -0.000 0.000 0.332 311 Y C -0.427 175.438 175.900 -0.057 0.000 1.177 311 Y CA 0.238 58.113 58.100 -0.375 0.000 1.422 311 Y CB 0.444 38.412 38.460 -0.820 0.000 1.271 311 Y HN -0.171 nan 8.280 nan 0.000 0.550 312 R N 6.958 126.947 120.500 -0.852 0.000 2.510 312 R HA 0.075 4.415 4.340 -0.000 0.000 0.287 312 R C -0.060 175.860 176.300 -0.634 0.000 1.084 312 R CA -0.713 55.069 56.100 -0.530 0.000 0.934 312 R CB 0.634 30.867 30.300 -0.112 0.000 1.201 312 R HN 0.917 nan 8.270 nan 0.000 0.431 313 F N 2.600 122.235 119.950 -0.525 0.000 2.126 313 F HA -0.289 4.237 4.527 -0.000 0.000 0.299 313 F C 2.077 177.911 175.800 0.056 0.000 1.096 313 F CA 2.478 60.422 58.000 -0.093 0.000 1.255 313 F CB 0.293 39.357 39.000 0.106 0.000 0.997 313 F HN 0.613 nan 8.300 nan 0.000 0.479 314 S N -0.365 115.310 115.700 -0.041 0.000 2.365 314 S HA -0.342 4.128 4.470 -0.000 0.000 0.225 314 S C 1.960 176.510 174.600 -0.083 0.000 1.039 314 S CA 1.596 59.732 58.200 -0.106 0.000 1.033 314 S CB -0.968 62.215 63.200 -0.028 0.000 0.887 314 S HN 0.693 nan 8.310 nan 0.000 0.447 315 E N 0.523 120.690 120.200 -0.054 0.000 2.072 315 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 315 E C 1.806 178.459 176.600 0.090 0.000 0.985 315 E CA 0.886 57.253 56.400 -0.055 0.000 0.801 315 E CB -0.316 29.280 29.700 -0.174 0.000 0.750 315 E HN 0.685 nan 8.360 nan 0.000 0.452 316 F N -0.210 119.754 119.950 0.024 0.000 2.102 316 F HA -0.263 4.263 4.527 -0.000 0.000 0.298 316 F C 2.193 177.963 175.800 -0.049 0.000 1.105 316 F CA 1.298 59.401 58.000 0.172 0.000 1.239 316 F CB -0.176 38.959 39.000 0.226 0.000 0.991 316 F HN 0.145 nan 8.300 nan 0.000 0.474 317 Y N 1.364 121.362 120.300 -0.503 0.000 2.165 317 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 317 Y C 2.761 178.478 175.900 -0.304 0.000 1.155 317 Y CA 2.050 59.771 58.100 -0.631 0.000 1.164 317 Y CB -0.649 37.276 38.460 -0.893 0.000 0.978 317 Y HN -0.026 nan 8.280 nan 0.000 0.513 318 R N 0.344 120.838 120.500 -0.010 0.000 2.083 318 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 318 R C 2.362 178.621 176.300 -0.069 0.000 1.137 318 R CA 1.962 58.055 56.100 -0.011 0.000 0.951 318 R CB -0.241 30.068 30.300 0.014 0.000 0.851 318 R HN 0.349 nan 8.270 nan 0.000 0.434 319 R N 0.083 120.559 120.500 -0.040 0.000 2.120 319 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 319 R C 2.348 178.625 176.300 -0.038 0.000 1.123 319 R CA 1.189 57.287 56.100 -0.003 0.000 0.975 319 R CB -0.182 30.177 30.300 0.098 0.000 0.866 319 R HN 0.279 nan 8.270 nan 0.000 0.446 320 L N 0.363 121.494 121.223 -0.154 0.000 2.068 320 L HA -0.109 4.231 4.340 -0.000 0.000 0.204 320 L C 2.575 179.391 176.870 -0.091 0.000 1.076 320 L CA 1.146 55.889 54.840 -0.161 0.000 0.753 320 L CB -0.353 41.477 42.059 -0.382 0.000 0.910 320 L HN 0.122 nan 8.230 nan 0.000 0.439 321 K N 0.688 120.955 120.400 -0.222 0.000 2.032 321 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 321 K C 1.984 178.610 176.600 0.044 0.000 1.048 321 K CA 1.839 58.063 56.287 -0.105 0.000 0.927 321 K CB -0.086 32.279 32.500 -0.225 0.000 0.712 321 K HN 0.218 nan 8.250 nan 0.000 0.441 322 E N 0.223 120.425 120.200 0.002 0.000 2.331 322 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 322 E C 1.294 177.873 176.600 -0.036 0.000 1.008 322 E CA 1.169 57.568 56.400 -0.001 0.000 0.843 322 E CB 0.172 29.869 29.700 -0.004 0.000 0.761 322 E HN 0.452 nan 8.360 nan 0.000 0.507 323 Q N -1.656 118.140 119.800 -0.007 0.000 2.282 323 Q HA 0.155 4.494 4.340 -0.000 0.000 0.206 323 Q C 0.773 176.724 176.000 -0.081 0.000 0.878 323 Q CA 0.364 56.181 55.803 0.024 0.000 0.944 323 Q CB 1.306 30.134 28.738 0.151 0.000 1.100 323 Q HN 0.400 nan 8.270 nan 0.000 0.509 324 G N 0.460 109.135 108.800 -0.209 0.000 2.163 324 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.213 324 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.213 324 G C -0.343 174.212 174.900 -0.575 0.000 0.991 324 G CA -0.533 44.276 45.100 -0.485 0.000 0.653 324 G HN 0.226 nan 8.290 nan 0.000 0.518 325 F N 0.435 120.361 119.950 -0.040 0.000 2.449 325 F HA 0.635 5.162 4.527 -0.000 0.000 0.342 325 F C 0.254 175.974 175.800 -0.134 0.000 1.127 325 F CA -1.094 56.870 58.000 -0.059 0.000 0.975 325 F CB 2.403 41.347 39.000 -0.092 0.000 1.146 325 F HN -0.047 nan 8.300 nan 0.000 0.444 326 V N 5.657 125.602 119.914 0.051 0.000 2.328 326 V HA 0.300 4.420 4.120 -0.000 0.000 0.278 326 V C 0.207 176.338 176.094 0.061 0.000 1.021 326 V CA -0.455 61.802 62.300 -0.072 0.000 0.838 326 V CB 0.727 32.547 31.823 -0.005 0.000 0.999 326 V HN 0.531 nan 8.190 nan 0.000 0.447 327 I N 4.252 124.840 120.570 0.029 0.000 3.468 327 I HA 0.395 4.565 4.170 -0.000 0.000 0.299 327 I C -0.320 176.174 176.117 0.628 0.000 1.141 327 I CA -0.441 61.020 61.300 0.269 0.000 0.950 327 I CB 0.728 38.806 38.000 0.130 0.000 1.522 327 I HN 0.509 nan 8.210 nan 0.000 0.699 328 Y N 3.071 123.646 120.300 0.458 0.000 2.462 328 Y HA 0.450 5.000 4.550 -0.000 0.000 0.346 328 Y C -2.264 173.848 175.900 0.354 0.000 0.976 328 Y CA -2.346 55.994 58.100 0.400 0.000 1.044 328 Y CB 2.319 40.918 38.460 0.232 0.000 1.230 328 Y HN 0.352 nan 8.280 nan 0.000 0.455 329 P HA 0.145 nan 4.420 nan 0.000 0.274 329 P C -0.595 176.547 177.300 -0.263 0.000 1.231 329 P CA -0.109 62.681 63.100 -0.516 0.000 0.790 329 P CB 1.177 32.559 31.700 -0.530 0.000 0.951 330 G N 1.240 109.894 108.800 -0.243 0.000 2.348 330 G HA2 0.394 4.354 3.960 -0.000 0.000 0.312 330 G HA3 0.394 4.354 3.960 -0.000 0.000 0.312 330 G C -0.516 174.304 174.900 -0.135 0.000 1.126 330 G CA -0.532 44.501 45.100 -0.112 0.000 0.865 330 G HN 0.490 nan 8.290 nan 0.000 0.474 331 K N 2.361 122.701 120.400 -0.101 0.000 2.961 331 K HA 0.427 4.746 4.320 -0.000 0.000 0.187 331 K C -0.869 175.674 176.600 -0.094 0.000 1.110 331 K CA -0.308 55.917 56.287 -0.103 0.000 0.968 331 K CB 0.729 33.166 32.500 -0.104 0.000 1.287 331 K HN 0.258 nan 8.250 nan 0.000 0.578 332 V N 2.350 122.210 119.914 -0.090 0.000 2.384 332 V HA 0.084 4.204 4.120 -0.000 0.000 0.287 332 V C 1.203 177.257 176.094 -0.067 0.000 1.020 332 V CA -0.467 61.781 62.300 -0.086 0.000 0.850 332 V CB 1.340 33.101 31.823 -0.103 0.000 0.987 332 V HN 0.625 nan 8.190 nan 0.000 0.436 333 S N 2.758 118.421 115.700 -0.062 0.000 2.406 333 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 333 S C 1.557 176.139 174.600 -0.030 0.000 1.020 333 S CA 1.223 59.395 58.200 -0.046 0.000 0.965 333 S CB -0.241 62.930 63.200 -0.048 0.000 0.798 333 S HN 0.763 nan 8.310 nan 0.000 0.488 334 Q N 1.500 121.282 119.800 -0.030 0.000 2.369 334 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 334 Q C -0.018 175.989 176.000 0.012 0.000 0.963 334 Q CA 0.935 56.731 55.803 -0.011 0.000 0.894 334 Q CB 0.113 28.843 28.738 -0.013 0.000 0.965 334 Q HN 0.789 nan 8.270 nan 0.000 0.475 335 S N -1.283 114.418 115.700 0.003 0.000 2.588 335 S HA 0.219 4.689 4.470 -0.000 0.000 0.269 335 S C -1.536 173.076 174.600 0.020 0.000 1.157 335 S CA -1.159 57.066 58.200 0.043 0.000 0.824 335 S CB 1.274 64.536 63.200 0.103 0.000 1.126 335 S HN 0.063 nan 8.310 nan 0.000 0.464 336 D N 0.604 121.048 120.400 0.073 0.000 2.339 336 D HA 0.579 5.219 4.640 -0.000 0.000 0.241 336 D C -0.710 175.631 176.300 0.068 0.000 1.183 336 D CA 0.140 54.183 54.000 0.073 0.000 0.859 336 D CB 0.365 41.231 40.800 0.110 0.000 1.067 336 D HN 0.653 nan 8.370 nan 0.000 0.484 337 C N 3.107 122.414 119.300 0.011 0.000 3.236 337 C HA 0.733 5.193 4.460 -0.000 0.000 0.312 337 C C -0.698 174.333 174.990 0.067 0.000 1.374 337 C CA -0.913 58.086 59.018 -0.031 0.000 1.455 337 C CB 1.202 28.815 27.740 -0.211 0.000 1.834 337 C HN 0.587 nan 8.230 nan 0.000 0.460 338 F N -0.396 119.609 119.950 0.092 0.000 2.629 338 F HA 0.907 5.434 4.527 -0.000 0.000 0.316 338 F C -0.572 175.359 175.800 0.218 0.000 1.081 338 F CA -1.120 56.942 58.000 0.103 0.000 0.954 338 F CB 1.032 40.245 39.000 0.355 0.000 1.337 338 F HN 0.425 nan 8.300 nan 0.000 0.474 339 R N 1.290 122.074 120.500 0.473 0.000 2.854 339 R HA 0.802 5.142 4.340 -0.000 0.000 0.271 339 R C -1.615 174.992 176.300 0.512 0.000 0.994 339 R CA -1.078 55.239 56.100 0.361 0.000 0.945 339 R CB 2.728 33.182 30.300 0.256 0.000 1.194 339 R HN 0.768 nan 8.270 nan 0.000 0.476 340 I N 1.060 121.856 120.570 0.378 0.000 2.497 340 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 340 I C 0.191 176.389 176.117 0.135 0.000 1.060 340 I CA -0.660 60.823 61.300 0.305 0.000 1.071 340 I CB 2.167 40.384 38.000 0.361 0.000 1.216 340 I HN 0.705 nan 8.210 nan 0.000 0.442 341 G N 3.138 111.963 108.800 0.043 0.000 2.504 341 G HA2 0.360 4.320 3.960 -0.000 0.000 0.288 341 G HA3 0.360 4.320 3.960 -0.000 0.000 0.288 341 G C -0.014 174.840 174.900 -0.077 0.000 1.182 341 G CA -0.405 44.655 45.100 -0.068 0.000 0.894 341 G HN 0.851 nan 8.290 nan 0.000 0.521 342 N N -1.180 117.419 118.700 -0.167 0.000 2.466 342 N HA 0.165 4.904 4.740 -0.000 0.000 0.272 342 N C -0.029 175.266 175.510 -0.359 0.000 1.455 342 N CA -0.489 52.455 53.050 -0.176 0.000 0.875 342 N CB 0.146 38.563 38.487 -0.116 0.000 1.372 342 N HN 0.609 nan 8.380 nan 0.000 0.492 343 I N -4.057 116.253 120.570 -0.433 0.000 2.982 343 I HA 0.961 5.131 4.170 -0.000 0.000 0.312 343 I C 0.780 176.766 176.117 -0.218 0.000 1.041 343 I CA -0.636 60.290 61.300 -0.623 0.000 1.053 343 I CB 1.542 39.089 38.000 -0.756 0.000 1.248 343 I HN 0.168 nan 8.210 nan 0.000 0.471 344 G N 2.370 111.137 108.800 -0.055 0.000 2.508 344 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 344 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 344 G C -0.322 174.581 174.900 0.005 0.000 1.287 344 G CA -0.299 44.809 45.100 0.014 0.000 0.916 344 G HN 0.785 nan 8.290 nan 0.000 0.574 345 E N 0.719 120.947 120.200 0.047 0.000 2.467 345 E HA 0.378 4.728 4.350 -0.000 0.000 0.321 345 E C 0.068 176.715 176.600 0.079 0.000 1.388 345 E CA 0.224 56.699 56.400 0.126 0.000 1.508 345 E CB 0.071 29.890 29.700 0.198 0.000 1.250 345 E HN 0.535 nan 8.360 nan 0.000 0.500 346 V N 2.542 122.349 119.914 -0.178 0.000 2.444 346 V HA 0.352 4.471 4.120 -0.000 0.000 0.294 346 V C -0.633 175.244 176.094 -0.361 0.000 1.022 346 V CA -0.754 61.479 62.300 -0.110 0.000 0.850 346 V CB 0.563 32.343 31.823 -0.072 0.000 0.992 346 V HN 0.246 nan 8.190 nan 0.000 0.426 347 Y N 1.589 121.938 120.300 0.083 0.000 2.662 347 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 347 Y C 1.410 177.347 175.900 0.062 0.000 1.066 347 Y CA -0.296 57.847 58.100 0.071 0.000 1.116 347 Y CB 1.528 40.021 38.460 0.055 0.000 1.308 347 Y HN 0.530 nan 8.280 nan 0.000 0.502 348 A N 0.734 123.682 122.820 0.214 0.000 1.903 348 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 348 A C 2.178 179.832 177.584 0.116 0.000 1.191 348 A CA 2.792 54.906 52.037 0.128 0.000 0.638 348 A CB -1.445 17.617 19.000 0.103 0.000 0.823 348 A HN 0.915 nan 8.150 nan 0.000 0.451 349 A N -0.279 122.622 122.820 0.134 0.000 1.940 349 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 349 A C 1.786 179.447 177.584 0.127 0.000 1.176 349 A CA 1.814 53.915 52.037 0.106 0.000 0.631 349 A CB -0.565 18.487 19.000 0.087 0.000 0.814 349 A HN 0.581 nan 8.150 nan 0.000 0.446 350 D N 0.091 120.596 120.400 0.175 0.000 2.117 350 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 350 D C 1.929 178.312 176.300 0.139 0.000 0.982 350 D CA 1.074 55.203 54.000 0.215 0.000 0.828 350 D CB -0.249 40.698 40.800 0.245 0.000 0.967 350 D HN 0.333 nan 8.370 nan 0.000 0.464 351 I N 1.734 122.355 120.570 0.085 0.000 2.163 351 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 351 I C 2.842 178.944 176.117 -0.025 0.000 1.085 351 I CA 1.433 62.745 61.300 0.019 0.000 1.347 351 I CB -1.675 36.344 38.000 0.032 0.000 1.044 351 I HN 0.100 nan 8.210 nan 0.000 0.408 352 T N -0.332 114.227 114.554 0.008 0.000 2.821 352 T HA -0.045 4.304 4.350 -0.000 0.000 0.267 352 T C 2.020 176.697 174.700 -0.039 0.000 1.046 352 T CA 1.232 63.327 62.100 -0.008 0.000 1.139 352 T CB -0.400 68.479 68.868 0.018 0.000 0.871 352 T HN 0.282 nan 8.240 nan 0.000 0.454 353 A N 1.430 124.245 122.820 -0.008 0.000 1.930 353 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 353 A C 2.440 179.827 177.584 -0.328 0.000 1.175 353 A CA 1.155 53.192 52.037 -0.000 0.000 0.627 353 A CB -0.878 18.267 19.000 0.242 0.000 0.815 353 A HN 0.542 nan 8.150 nan 0.000 0.443 354 L N -0.364 120.519 121.223 -0.566 0.000 2.046 354 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 354 L C 2.363 178.915 176.870 -0.530 0.000 1.077 354 L CA 1.608 55.831 54.840 -1.028 0.000 0.747 354 L CB -0.393 41.302 42.059 -0.606 0.000 0.896 354 L HN 0.429 nan 8.230 nan 0.000 0.432 355 L N -0.673 120.383 121.223 -0.278 0.000 2.131 355 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 355 L C 2.461 179.257 176.870 -0.124 0.000 1.092 355 L CA 1.582 56.326 54.840 -0.159 0.000 0.759 355 L CB -0.764 41.246 42.059 -0.082 0.000 0.903 355 L HN 0.274 nan 8.230 nan 0.000 0.435 356 T N -0.265 114.211 114.554 -0.130 0.000 2.777 356 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 356 T C 2.015 176.668 174.700 -0.078 0.000 1.040 356 T CA 1.255 63.311 62.100 -0.074 0.000 1.141 356 T CB -0.148 68.694 68.868 -0.043 0.000 0.868 356 T HN 0.445 nan 8.240 nan 0.000 0.444 357 A N 1.550 124.274 122.820 -0.159 0.000 1.930 357 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 357 A C 2.224 179.771 177.584 -0.062 0.000 1.175 357 A CA 0.921 52.891 52.037 -0.112 0.000 0.627 357 A CB -0.605 18.264 19.000 -0.217 0.000 0.815 357 A HN 0.378 nan 8.150 nan 0.000 0.443 358 I N -0.269 120.243 120.570 -0.097 0.000 2.163 358 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 358 I C 2.583 178.775 176.117 0.126 0.000 1.085 358 I CA 1.799 63.134 61.300 0.058 0.000 1.347 358 I CB -1.183 36.815 38.000 -0.004 0.000 1.044 358 I HN 0.443 nan 8.210 nan 0.000 0.408 359 R N 0.584 121.109 120.500 0.042 0.000 2.083 359 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 359 R C 2.241 178.532 176.300 -0.016 0.000 1.137 359 R CA 2.288 58.393 56.100 0.009 0.000 0.951 359 R CB -0.264 30.032 30.300 -0.007 0.000 0.851 359 R HN 0.305 nan 8.270 nan 0.000 0.434 360 T N 0.820 115.377 114.554 0.005 0.000 2.881 360 T HA -0.023 4.326 4.350 -0.000 0.000 0.270 360 T C 0.860 175.590 174.700 0.050 0.000 1.068 360 T CA 1.007 63.115 62.100 0.014 0.000 1.131 360 T CB -0.139 68.741 68.868 0.021 0.000 0.871 360 T HN 0.430 nan 8.240 nan 0.000 0.479 364 W N 3.152 124.060 121.300 -0.654 0.000 3.077 364 W HA 0.631 5.291 4.660 -0.000 0.000 0.245 364 W C 0.358 176.754 176.519 -0.204 0.000 1.316 364 W CA 0.852 57.949 57.345 -0.413 0.000 1.537 364 W CB -0.076 29.083 29.460 -0.501 0.000 1.131 364 W HN 0.320 nan 8.180 nan 0.000 0.695 365 T N 0.000 114.211 114.554 -0.572 0.000 3.816 365 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 365 T CA 0.000 61.866 62.100 -0.390 0.000 1.349 365 T CB 0.000 68.668 68.868 -0.334 0.000 0.612 365 T HN 0.000 nan 8.240 nan 0.000 0.658