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 3q09_1_I DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.679 176.600 0.132 0.000 0.988 8 K CA 0.000 56.333 56.287 0.077 0.000 0.838 8 K CB 0.000 32.528 32.500 0.046 0.000 1.064 9 I N 3.392 124.027 120.570 0.107 0.000 2.476 9 I HA 0.232 4.402 4.170 0.001 0.000 0.281 9 I C -0.766 175.384 176.117 0.055 0.000 1.040 9 I CA -0.519 60.848 61.300 0.113 0.000 1.094 9 I CB 1.790 39.822 38.000 0.054 0.000 1.219 9 I HN 0.454 nan 8.210 nan 0.000 0.450 10 E N 5.646 125.884 120.200 0.064 0.000 2.151 10 E HA 0.257 4.607 4.350 0.001 0.000 0.275 10 E C 0.676 177.287 176.600 0.018 0.000 0.936 10 E CA -0.506 55.914 56.400 0.033 0.000 0.777 10 E CB 2.518 32.240 29.700 0.038 0.000 1.108 10 E HN 0.510 nan 8.360 nan 0.000 0.401 11 R N 2.920 123.417 120.500 -0.005 0.000 2.117 11 R HA -0.164 4.177 4.340 0.001 0.000 0.243 11 R C 1.701 177.994 176.300 -0.012 0.000 1.143 11 R CA 2.050 58.136 56.100 -0.023 0.000 0.968 11 R CB -0.319 29.963 30.300 -0.029 0.000 0.863 11 R HN 0.655 nan 8.270 nan 0.000 0.444 12 G N -0.869 107.933 108.800 0.004 0.000 2.408 12 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 12 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 12 G C 1.271 176.183 174.900 0.020 0.000 1.150 12 G CA 1.068 46.175 45.100 0.011 0.000 0.776 12 G HN 0.341 nan 8.290 nan 0.000 0.542 13 T N 0.728 115.303 114.554 0.035 0.000 2.698 13 T HA 0.030 4.381 4.350 0.001 0.000 0.260 13 T C 2.264 177.005 174.700 0.068 0.000 1.044 13 T CA 0.683 62.819 62.100 0.061 0.000 1.149 13 T CB -0.156 68.764 68.868 0.087 0.000 0.864 13 T HN 0.171 nan 8.240 nan 0.000 0.419 14 I N 0.907 121.507 120.570 0.049 0.000 2.361 14 I HA -0.081 4.089 4.170 0.001 0.000 0.251 14 I C 1.576 177.660 176.117 -0.055 0.000 1.133 14 I CA 1.193 62.478 61.300 -0.025 0.000 1.413 14 I CB -0.002 37.896 38.000 -0.169 0.000 1.073 14 I HN 0.235 nan 8.210 nan 0.000 0.424 15 L N -0.393 120.805 121.223 -0.041 0.000 2.552 15 L HA -0.082 4.258 4.340 0.001 0.000 0.227 15 L C 1.916 178.762 176.870 -0.040 0.000 1.146 15 L CA 0.604 55.414 54.840 -0.050 0.000 0.858 15 L CB -0.479 41.553 42.059 -0.044 0.000 0.969 15 L HN 0.158 nan 8.230 nan 0.000 0.451 16 T N -1.772 112.776 114.554 -0.010 0.000 3.015 16 T HA 0.091 4.441 4.350 0.001 0.000 0.250 16 T C 0.824 175.530 174.700 0.010 0.000 1.057 16 T CA 0.186 62.288 62.100 0.003 0.000 1.066 16 T CB 0.339 69.219 68.868 0.020 0.000 0.959 16 T HN 0.245 nan 8.240 nan 0.000 0.488 17 Q N 1.702 121.520 119.800 0.030 0.000 2.205 17 Q HA 0.354 4.695 4.340 0.001 0.000 0.249 17 Q C -2.512 173.508 176.000 0.032 0.000 0.948 17 Q CA -2.314 53.521 55.803 0.055 0.000 0.895 17 Q CB 1.323 30.141 28.738 0.133 0.000 1.249 17 Q HN 0.172 nan 8.270 nan 0.000 0.458 18 P HA 0.092 nan 4.420 nan 0.000 0.276 18 P C 0.010 177.318 177.300 0.014 0.000 1.244 18 P CA 0.145 63.246 63.100 0.001 0.000 0.801 18 P CB 0.730 32.425 31.700 -0.008 0.000 1.006 19 G N -0.305 108.467 108.800 -0.046 0.000 2.147 19 G HA2 -0.156 3.804 3.960 0.001 0.000 0.244 19 G HA3 -0.156 3.804 3.960 0.001 0.000 0.244 19 G C -0.263 174.581 174.900 -0.093 0.000 1.005 19 G CA -0.139 44.909 45.100 -0.085 0.000 0.713 19 G HN 0.513 nan 8.290 nan 0.000 0.515 20 V N 0.992 120.841 119.914 -0.108 0.000 2.370 20 V HA 0.625 4.745 4.120 0.001 0.000 0.283 20 V C 0.409 176.446 176.094 -0.095 0.000 1.023 20 V CA -0.874 61.380 62.300 -0.077 0.000 0.857 20 V CB 0.946 32.735 31.823 -0.057 0.000 0.985 20 V HN 0.236 nan 8.190 nan 0.000 0.443 21 F N 2.732 122.736 119.950 0.089 0.000 2.429 21 F HA 0.604 5.132 4.527 0.001 0.000 0.348 21 F C 1.078 176.898 175.800 0.032 0.000 1.109 21 F CA 0.088 58.144 58.000 0.093 0.000 1.232 21 F CB 1.022 40.046 39.000 0.040 0.000 1.157 21 F HN 0.532 nan 8.300 nan 0.000 0.564 22 G N 1.539 110.411 108.800 0.119 0.000 2.513 22 G HA2 0.587 4.548 3.960 0.001 0.000 0.317 22 G HA3 0.587 4.548 3.960 0.001 0.000 0.317 22 G C -1.842 172.954 174.900 -0.174 0.000 1.277 22 G CA -0.651 44.260 45.100 -0.314 0.000 0.955 22 G HN 0.490 nan 8.290 nan 0.000 0.484 23 V N 2.815 122.578 119.914 -0.252 0.000 2.357 23 V HA 0.366 4.486 4.120 0.001 0.000 0.281 23 V C -0.910 175.096 176.094 -0.147 0.000 1.015 23 V CA -0.660 61.594 62.300 -0.076 0.000 0.827 23 V CB 0.581 32.385 31.823 -0.032 0.000 1.018 23 V HN 0.614 nan 8.190 nan 0.000 0.432 24 F N 2.443 122.394 119.950 0.002 0.000 2.404 24 F HA 0.644 5.172 4.527 0.001 0.000 0.345 24 F C 0.779 176.638 175.800 0.098 0.000 1.110 24 F CA -0.214 57.847 58.000 0.102 0.000 1.130 24 F CB 1.851 40.869 39.000 0.030 0.000 1.129 24 F HN 0.338 nan 8.300 nan 0.000 0.500 25 T N 3.774 118.535 114.554 0.345 0.000 3.186 25 T HA 0.343 4.693 4.350 0.001 0.000 0.320 25 T C -0.509 174.284 174.700 0.156 0.000 0.955 25 T CA -0.754 61.436 62.100 0.150 0.000 1.030 25 T CB 0.809 69.753 68.868 0.127 0.000 1.013 25 T HN 0.183 nan 8.240 nan 0.000 0.454 26 M N 3.494 123.082 119.600 -0.020 0.000 2.146 26 M HA 0.547 5.027 4.480 0.001 0.000 0.357 26 M C -0.799 175.328 176.300 -0.289 0.000 1.261 26 M CA -0.635 54.657 55.300 -0.013 0.000 1.106 26 M CB -0.401 32.178 32.600 -0.035 0.000 1.612 26 M HN 0.473 nan 8.290 nan 0.000 0.470 27 F N 1.921 121.685 119.950 -0.310 0.000 2.522 27 F HA 0.579 5.107 4.527 0.001 0.000 0.324 27 F C 0.257 175.801 175.800 -0.426 0.000 1.077 27 F CA -0.748 56.975 58.000 -0.462 0.000 0.944 27 F CB 1.582 39.922 39.000 -1.100 0.000 1.175 27 F HN 0.342 nan 8.300 nan 0.000 0.468 28 K N 4.321 124.743 120.400 0.035 0.000 2.450 28 K HA 0.472 4.793 4.320 0.001 0.000 0.257 28 K C -1.088 175.559 176.600 0.079 0.000 0.953 28 K CA -0.561 55.712 56.287 -0.022 0.000 0.844 28 K CB 0.987 33.362 32.500 -0.208 0.000 1.103 28 K HN 0.660 nan 8.250 nan 0.000 0.429 29 L N 4.687 125.943 121.223 0.054 0.000 2.540 29 L HA 0.064 4.404 4.340 0.001 0.000 0.276 29 L C 0.876 177.817 176.870 0.117 0.000 1.212 29 L CA 0.339 55.203 54.840 0.041 0.000 0.893 29 L CB 0.051 42.066 42.059 -0.073 0.000 1.138 29 L HN 0.508 nan 8.230 nan 0.000 0.491 30 R N 4.132 124.727 120.500 0.159 0.000 2.582 30 R HA 0.132 4.472 4.340 0.001 0.000 0.271 30 R C -1.454 174.978 176.300 0.219 0.000 1.078 30 R CA -1.548 54.660 56.100 0.180 0.000 1.127 30 R CB 0.337 30.739 30.300 0.170 0.000 1.038 30 R HN 0.361 nan 8.270 nan 0.000 0.500 31 P HA -0.178 nan 4.420 nan 0.000 0.216 31 P C 0.242 177.638 177.300 0.161 0.000 1.150 31 P CA 1.286 64.481 63.100 0.158 0.000 0.837 31 P CB 0.086 31.850 31.700 0.107 0.000 0.786 32 D N -1.704 118.787 120.400 0.153 0.000 2.358 32 D HA -0.159 4.481 4.640 0.001 0.000 0.241 32 D C 1.445 177.854 176.300 0.180 0.000 1.094 32 D CA -0.004 54.072 54.000 0.127 0.000 0.907 32 D CB -1.224 39.632 40.800 0.092 0.000 0.893 32 D HN 0.417 nan 8.370 nan 0.000 0.528 33 W N 1.777 123.105 121.300 0.047 0.000 2.518 33 W HA -0.027 4.634 4.660 0.000 0.000 0.273 33 W C 0.557 177.095 176.519 0.032 0.000 1.247 33 W CA 0.186 57.558 57.345 0.045 0.000 1.288 33 W CB -0.030 29.471 29.460 0.070 0.000 1.107 33 W HN -0.107 nan 8.180 nan 0.000 0.586 34 N N 1.165 119.811 118.700 -0.089 0.000 2.512 34 N HA -0.095 4.646 4.740 0.001 0.000 0.183 34 N C 1.178 176.579 175.510 -0.181 0.000 1.073 34 N CA 0.996 53.923 53.050 -0.204 0.000 0.911 34 N CB -0.227 38.227 38.487 -0.054 0.000 0.964 34 N HN 0.342 nan 8.380 nan 0.000 0.447 35 K N 0.366 120.698 120.400 -0.114 0.000 2.367 35 K HA 0.170 4.491 4.320 0.001 0.000 0.194 35 K C 0.138 176.675 176.600 -0.106 0.000 1.027 35 K CA -0.120 56.116 56.287 -0.084 0.000 1.075 35 K CB 0.844 33.328 32.500 -0.026 0.000 0.845 35 K HN -0.117 nan 8.250 nan 0.000 0.529 36 V N 4.177 123.994 119.914 -0.162 0.000 2.694 36 V HA -0.018 4.102 4.120 0.001 0.000 0.306 36 V C -2.210 173.761 176.094 -0.205 0.000 1.054 36 V CA -1.064 61.132 62.300 -0.174 0.000 1.161 36 V CB 0.326 32.009 31.823 -0.233 0.000 0.916 36 V HN 0.135 nan 8.190 nan 0.000 0.490 37 P HA 0.093 nan 4.420 nan 0.000 0.269 37 P C -0.255 176.962 177.300 -0.139 0.000 1.252 37 P CA 0.012 63.042 63.100 -0.116 0.000 0.780 37 P CB 0.553 32.210 31.700 -0.072 0.000 0.829 38 V N 3.611 123.430 119.914 -0.158 0.000 2.583 38 V HA 0.116 4.237 4.120 0.001 0.000 0.302 38 V C 1.149 177.189 176.094 -0.090 0.000 1.033 38 V CA 2.180 64.395 62.300 -0.141 0.000 1.194 38 V CB -0.636 31.113 31.823 -0.124 0.000 0.879 38 V HN 0.940 nan 8.190 nan 0.000 0.482 39 A N 4.185 126.960 122.820 -0.074 0.000 2.746 39 A HA -0.132 4.188 4.320 0.001 0.000 0.198 39 A C 1.593 179.152 177.584 -0.040 0.000 0.849 39 A CA 0.678 52.686 52.037 -0.049 0.000 1.744 39 A CB -1.535 17.438 19.000 -0.044 0.000 1.043 39 A HN 0.772 nan 8.150 nan 0.000 0.614 40 E N -0.191 119.979 120.200 -0.050 0.000 2.400 40 E HA 0.127 4.478 4.350 0.001 0.000 0.195 40 E C 1.927 178.508 176.600 -0.030 0.000 1.012 40 E CA 0.487 56.868 56.400 -0.033 0.000 0.875 40 E CB 0.092 29.773 29.700 -0.032 0.000 0.859 40 E HN 0.571 nan 8.360 nan 0.000 0.498 41 R N 0.186 120.631 120.500 -0.092 0.000 2.119 41 R HA 0.002 4.343 4.340 0.001 0.000 0.222 41 R C 1.915 178.210 176.300 -0.008 0.000 1.088 41 R CA 0.775 56.795 56.100 -0.134 0.000 0.984 41 R CB 0.300 30.378 30.300 -0.369 0.000 0.884 41 R HN -0.114 nan 8.270 nan 0.000 0.447 42 K N -0.947 119.439 120.400 -0.023 0.000 2.211 42 K HA 0.086 4.406 4.320 0.001 0.000 0.201 42 K C 1.781 178.388 176.600 0.012 0.000 1.052 42 K CA 1.084 57.371 56.287 -0.001 0.000 0.973 42 K CB -0.127 32.362 32.500 -0.019 0.000 0.766 42 K HN 0.249 nan 8.250 nan 0.000 0.466 43 G N 1.064 109.868 108.800 0.008 0.000 2.625 43 G HA2 -0.129 3.832 3.960 0.001 0.000 0.214 43 G HA3 -0.129 3.832 3.960 0.001 0.000 0.214 43 G C 1.522 176.438 174.900 0.027 0.000 1.132 43 G CA 0.850 45.957 45.100 0.012 0.000 0.782 43 G HN 0.296 nan 8.290 nan 0.000 0.538 44 A N 1.034 123.888 122.820 0.057 0.000 1.933 44 A HA 0.260 4.580 4.320 0.001 0.000 0.218 44 A C 2.764 180.372 177.584 0.040 0.000 1.175 44 A CA 2.051 54.134 52.037 0.076 0.000 0.628 44 A CB -0.574 18.545 19.000 0.198 0.000 0.814 44 A HN 0.623 nan 8.150 nan 0.000 0.444 45 A N -0.240 122.599 122.820 0.032 0.000 1.855 45 A HA -0.122 4.198 4.320 0.001 0.000 0.215 45 A C 1.950 179.544 177.584 0.016 0.000 1.191 45 A CA 2.019 54.061 52.037 0.008 0.000 0.613 45 A CB -0.602 18.395 19.000 -0.005 0.000 0.829 45 A HN 0.478 nan 8.150 nan 0.000 0.442 46 E N 0.184 120.393 120.200 0.014 0.000 2.171 46 E HA -0.232 4.119 4.350 0.001 0.000 0.197 46 E C 1.901 178.515 176.600 0.024 0.000 0.997 46 E CA 1.787 58.197 56.400 0.016 0.000 0.810 46 E CB -0.262 29.444 29.700 0.010 0.000 0.738 46 E HN 0.700 nan 8.360 nan 0.000 0.467 47 E N -0.708 119.506 120.200 0.022 0.000 2.051 47 E HA -0.148 4.202 4.350 0.001 0.000 0.192 47 E C 2.017 178.643 176.600 0.044 0.000 0.991 47 E CA 1.418 57.830 56.400 0.019 0.000 0.799 47 E CB 0.080 29.780 29.700 -0.000 0.000 0.748 47 E HN 0.204 nan 8.360 nan 0.000 0.449 48 V N 1.583 121.536 119.914 0.065 0.000 2.307 48 V HA -0.252 3.869 4.120 0.001 0.000 0.245 48 V C 2.539 178.721 176.094 0.147 0.000 1.045 48 V CA 2.012 64.396 62.300 0.139 0.000 1.024 48 V CB -0.512 31.412 31.823 0.167 0.000 0.651 48 V HN 0.269 nan 8.190 nan 0.000 0.449 49 K N 0.100 120.554 120.400 0.091 0.000 2.113 49 K HA -0.247 4.074 4.320 0.001 0.000 0.208 49 K C 2.216 178.866 176.600 0.084 0.000 1.047 49 K CA 1.702 58.035 56.287 0.075 0.000 0.928 49 K CB -0.116 32.407 32.500 0.037 0.000 0.716 49 K HN 0.366 nan 8.250 nan 0.000 0.446 50 K N 0.337 120.781 120.400 0.073 0.000 2.167 50 K HA -0.099 4.221 4.320 0.001 0.000 0.203 50 K C 2.081 178.739 176.600 0.096 0.000 1.052 50 K CA 0.685 57.010 56.287 0.064 0.000 0.956 50 K CB -0.068 32.455 32.500 0.037 0.000 0.735 50 K HN 0.129 nan 8.250 nan 0.000 0.451 51 L N 1.451 122.755 121.223 0.135 0.000 2.201 51 L HA -0.078 4.262 4.340 0.001 0.000 0.212 51 L C 1.802 178.915 176.870 0.405 0.000 1.105 51 L CA 1.273 56.241 54.840 0.213 0.000 0.775 51 L CB -0.094 42.056 42.059 0.152 0.000 0.913 51 L HN 0.092 nan 8.230 nan 0.000 0.440 52 I N -0.692 120.085 120.570 0.345 0.000 2.233 52 I HA -0.244 3.927 4.170 0.001 0.000 0.243 52 I C 2.269 178.490 176.117 0.173 0.000 1.093 52 I CA 1.269 62.748 61.300 0.300 0.000 1.380 52 I CB -0.301 37.805 38.000 0.177 0.000 1.067 52 I HN 0.306 nan 8.210 nan 0.000 0.413 53 E N 0.812 121.081 120.200 0.115 0.000 2.153 53 E HA -0.262 4.089 4.350 0.001 0.000 0.194 53 E C 2.108 178.735 176.600 0.044 0.000 0.988 53 E CA 0.906 57.343 56.400 0.062 0.000 0.811 53 E CB -0.062 29.661 29.700 0.039 0.000 0.746 53 E HN 0.331 nan 8.360 nan 0.000 0.466 54 K N 0.524 120.953 120.400 0.048 0.000 2.103 54 K HA -0.178 4.142 4.320 0.001 0.000 0.207 54 K C 0.876 177.380 176.600 -0.160 0.000 1.048 54 K CA 1.380 57.629 56.287 -0.063 0.000 0.930 54 K CB -0.033 32.409 32.500 -0.096 0.000 0.716 54 K HN 0.228 nan 8.250 nan 0.000 0.444 55 H N -0.180 118.950 119.070 0.100 0.000 2.537 55 H HA 0.176 4.733 4.556 0.001 0.000 0.295 55 H C 0.958 176.284 175.328 -0.004 0.000 1.054 55 H CA -0.156 55.934 56.048 0.071 0.000 1.156 55 H CB 0.589 30.437 29.762 0.143 0.000 1.468 55 H HN 0.143 nan 8.280 nan 0.000 0.551 56 K N 0.351 120.786 120.400 0.059 0.000 2.097 56 K HA -0.207 4.113 4.320 0.001 0.000 0.214 56 K C 0.641 177.255 176.600 0.023 0.000 1.052 56 K CA 1.887 58.188 56.287 0.024 0.000 0.932 56 K CB 0.071 32.580 32.500 0.015 0.000 0.716 56 K HN 0.373 nan 8.250 nan 0.000 0.455 57 D N -0.764 119.658 120.400 0.036 0.000 2.349 57 D HA 0.034 4.675 4.640 0.001 0.000 0.214 57 D C 0.956 177.300 176.300 0.074 0.000 1.063 57 D CA 0.285 54.314 54.000 0.048 0.000 0.847 57 D CB 0.260 41.083 40.800 0.038 0.000 0.933 57 D HN 0.180 nan 8.370 nan 0.000 0.513 58 N N -0.144 118.610 118.700 0.091 0.000 2.571 58 N HA 0.021 4.761 4.740 0.001 0.000 0.195 58 N C 0.744 176.282 175.510 0.046 0.000 1.040 58 N CA 0.477 53.600 53.050 0.122 0.000 0.890 58 N CB 1.393 40.042 38.487 0.271 0.000 1.233 58 N HN 0.097 nan 8.380 nan 0.000 0.435 59 V N -1.354 118.539 119.914 -0.035 0.000 3.130 59 V HA 0.622 4.742 4.120 0.001 0.000 0.310 59 V C -1.067 174.896 176.094 -0.219 0.000 1.158 59 V CA -1.197 60.998 62.300 -0.176 0.000 1.029 59 V CB 2.407 34.033 31.823 -0.328 0.000 1.057 59 V HN -0.076 nan 8.190 nan 0.000 0.436 60 L N 2.337 123.412 121.223 -0.247 0.000 2.295 60 L HA 0.796 5.137 4.340 0.001 0.000 0.285 60 L C -0.529 176.163 176.870 -0.298 0.000 1.035 60 L CA -0.063 54.639 54.840 -0.231 0.000 0.806 60 L CB 1.576 43.528 42.059 -0.178 0.000 1.214 60 L HN 0.693 nan 8.230 nan 0.000 0.426 61 V N 4.294 124.040 119.914 -0.281 0.000 2.417 61 V HA 0.535 4.655 4.120 0.001 0.000 0.291 61 V C -0.689 175.304 176.094 -0.168 0.000 1.024 61 V CA -0.749 61.394 62.300 -0.262 0.000 0.861 61 V CB 1.556 33.187 31.823 -0.320 0.000 0.985 61 V HN 0.686 nan 8.190 nan 0.000 0.436 62 D N 3.454 123.753 120.400 -0.168 0.000 2.457 62 D HA 0.650 5.290 4.640 0.001 0.000 0.240 62 D C -1.122 174.862 176.300 -0.527 0.000 1.041 62 D CA -0.385 53.396 54.000 -0.364 0.000 0.861 62 D CB 3.149 43.708 40.800 -0.402 0.000 1.394 62 D HN 0.324 nan 8.370 nan 0.000 0.473 63 L N 2.251 122.984 121.223 -0.817 0.000 2.410 63 L HA 0.454 4.794 4.340 0.001 0.000 0.270 63 L C -1.912 174.405 176.870 -0.921 0.000 0.983 63 L CA -0.513 53.786 54.840 -0.902 0.000 0.822 63 L CB 1.441 43.062 42.059 -0.729 0.000 1.285 63 L HN 0.271 nan 8.230 nan 0.000 0.409 64 Y N 4.229 124.213 120.300 -0.527 0.000 2.512 64 Y HA 0.621 5.172 4.550 0.001 0.000 0.348 64 Y C -0.790 174.997 175.900 -0.189 0.000 0.990 64 Y CA -0.955 56.893 58.100 -0.420 0.000 1.033 64 Y CB 1.977 39.921 38.460 -0.860 0.000 1.259 64 Y HN 0.474 nan 8.280 nan 0.000 0.461 65 L N 2.640 123.962 121.223 0.164 0.000 2.257 65 L HA 0.461 4.802 4.340 0.001 0.000 0.290 65 L C 0.681 177.686 176.870 0.225 0.000 1.044 65 L CA 0.214 55.163 54.840 0.181 0.000 0.810 65 L CB 0.749 42.905 42.059 0.162 0.000 1.193 65 L HN 0.869 nan 8.230 nan 0.000 0.425 66 T N 0.707 115.406 114.554 0.242 0.000 3.010 66 T HA 0.213 4.564 4.350 0.001 0.000 0.257 66 T C 0.984 175.771 174.700 0.144 0.000 1.020 66 T CA -0.328 61.900 62.100 0.213 0.000 0.938 66 T CB -0.178 68.838 68.868 0.245 0.000 1.049 66 T HN 0.480 nan 8.240 nan 0.000 0.522 67 R N 1.294 121.879 120.500 0.141 0.000 2.523 67 R HA 0.335 4.675 4.340 0.001 0.000 0.281 67 R C 1.477 177.827 176.300 0.083 0.000 0.969 67 R CA 1.711 57.873 56.100 0.102 0.000 1.093 67 R CB -0.469 29.896 30.300 0.109 0.000 0.917 67 R HN 0.547 nan 8.270 nan 0.000 0.408 68 G N 2.999 111.834 108.800 0.059 0.000 2.176 68 G HA2 -0.249 3.711 3.960 0.001 0.000 0.253 68 G HA3 -0.249 3.711 3.960 0.001 0.000 0.253 68 G C 0.324 175.249 174.900 0.041 0.000 0.979 68 G CA 0.231 45.360 45.100 0.048 0.000 0.641 68 G HN 0.576 nan 8.290 nan 0.000 0.530 69 L N -1.125 120.123 121.223 0.042 0.000 3.284 69 L HA 0.358 4.698 4.340 0.001 0.000 0.294 69 L C -0.122 176.754 176.870 0.010 0.000 1.183 69 L CA 0.111 54.970 54.840 0.032 0.000 1.056 69 L CB 0.634 42.729 42.059 0.060 0.000 1.513 69 L HN 0.058 nan 8.230 nan 0.000 0.601 70 E N -0.322 119.881 120.200 0.006 0.000 2.275 70 E HA 0.273 4.623 4.350 0.001 0.000 0.270 70 E C 0.224 176.793 176.600 -0.052 0.000 0.882 70 E CA -0.128 56.258 56.400 -0.024 0.000 0.758 70 E CB 2.171 31.861 29.700 -0.016 0.000 1.195 70 E HN -0.115 nan 8.360 nan 0.000 0.419 71 T N 1.108 115.620 114.554 -0.070 0.000 2.720 71 T HA -0.135 4.216 4.350 0.001 0.000 0.268 71 T C 0.885 175.471 174.700 -0.190 0.000 1.037 71 T CA 1.377 63.417 62.100 -0.099 0.000 1.144 71 T CB -0.033 68.785 68.868 -0.083 0.000 0.864 71 T HN 0.365 nan 8.240 nan 0.000 0.444 72 N N 1.131 119.701 118.700 -0.216 0.000 2.338 72 N HA 0.266 5.007 4.740 0.001 0.000 0.251 72 N C -0.983 174.326 175.510 -0.335 0.000 1.199 72 N CA -0.339 52.471 53.050 -0.399 0.000 0.879 72 N CB 0.662 38.997 38.487 -0.254 0.000 1.159 72 N HN 0.310 nan 8.380 nan 0.000 0.514 73 S N -1.787 113.789 115.700 -0.207 0.000 2.556 73 S HA 0.248 4.718 4.470 0.001 0.000 0.280 73 S C -0.739 173.846 174.600 -0.024 0.000 1.141 73 S CA -0.892 57.243 58.200 -0.108 0.000 0.883 73 S CB 1.721 64.912 63.200 -0.015 0.000 1.103 73 S HN -0.097 nan 8.310 nan 0.000 0.453 74 D N 0.412 120.815 120.400 0.005 0.000 2.380 74 D HA 0.287 4.927 4.640 0.001 0.000 0.212 74 D C 0.322 176.799 176.300 0.294 0.000 1.021 74 D CA 1.027 55.110 54.000 0.139 0.000 0.884 74 D CB 0.389 41.298 40.800 0.182 0.000 1.001 74 D HN 0.607 nan 8.370 nan 0.000 0.506 75 F N 0.101 120.135 119.950 0.140 0.000 2.711 75 F HA 0.622 5.149 4.527 0.001 0.000 0.313 75 F C -1.717 174.279 175.800 0.327 0.000 1.141 75 F CA -1.786 56.294 58.000 0.132 0.000 0.941 75 F CB 1.115 40.080 39.000 -0.059 0.000 1.349 75 F HN -0.204 nan 8.300 nan 0.000 0.464 76 F N -0.262 119.880 119.950 0.320 0.000 2.650 76 F HA 0.774 5.301 4.527 0.001 0.000 0.310 76 F C -2.386 173.586 175.800 0.286 0.000 1.112 76 F CA -1.699 56.485 58.000 0.307 0.000 0.986 76 F CB 1.131 40.283 39.000 0.253 0.000 1.285 76 F HN 0.494 nan 8.300 nan 0.000 0.440 77 F N 2.394 122.595 119.950 0.419 0.000 2.397 77 F HA 0.595 5.123 4.527 0.001 0.000 0.331 77 F C 0.437 176.369 175.800 0.219 0.000 1.090 77 F CA -0.552 57.548 58.000 0.165 0.000 1.065 77 F CB 1.609 40.669 39.000 0.100 0.000 1.184 77 F HN 0.598 nan 8.300 nan 0.000 0.499 78 R N 4.062 124.702 120.500 0.232 0.000 2.275 78 R HA 0.426 4.766 4.340 0.001 0.000 0.326 78 R C -1.461 174.708 176.300 -0.218 0.000 0.973 78 R CA -0.549 55.465 56.100 -0.143 0.000 0.854 78 R CB 0.259 30.498 30.300 -0.102 0.000 1.156 78 R HN 0.461 nan 8.270 nan 0.000 0.487 79 I N 3.705 124.102 120.570 -0.289 0.000 2.315 79 I HA 0.242 4.412 4.170 0.001 0.000 0.291 79 I C -0.362 175.590 176.117 -0.274 0.000 1.006 79 I CA -0.795 60.340 61.300 -0.274 0.000 1.265 79 I CB 1.173 39.039 38.000 -0.223 0.000 1.387 79 I HN 0.552 nan 8.210 nan 0.000 0.475 80 N N 4.595 123.153 118.700 -0.235 0.000 2.408 80 N HA 0.727 5.468 4.740 0.001 0.000 0.280 80 N C -0.714 174.688 175.510 -0.180 0.000 1.002 80 N CA -0.310 52.639 53.050 -0.168 0.000 0.907 80 N CB 2.132 40.533 38.487 -0.144 0.000 1.161 80 N HN 0.794 nan 8.380 nan 0.000 0.488 81 A N 1.309 124.069 122.820 -0.100 0.000 2.515 81 A HA 0.396 4.716 4.320 0.001 0.000 0.298 81 A C -0.757 176.830 177.584 0.006 0.000 1.059 81 A CA -0.568 51.417 52.037 -0.086 0.000 0.698 81 A CB 0.507 19.498 19.000 -0.015 0.000 1.289 81 A HN 0.720 nan 8.150 nan 0.000 0.404 82 Y N 0.166 120.564 120.300 0.163 0.000 2.439 82 Y HA 0.082 4.632 4.550 0.001 0.000 0.292 82 Y C 0.571 176.652 175.900 0.301 0.000 1.130 82 Y CA 1.250 59.475 58.100 0.208 0.000 1.254 82 Y CB 0.346 38.875 38.460 0.114 0.000 1.000 82 Y HN 0.640 nan 8.280 nan 0.000 0.554 83 D N -0.839 119.729 120.400 0.280 0.000 2.505 83 D HA 0.176 4.817 4.640 0.001 0.000 0.250 83 D C 0.594 176.785 176.300 -0.183 0.000 1.164 83 D CA -0.340 53.700 54.000 0.068 0.000 0.870 83 D CB 1.339 42.181 40.800 0.070 0.000 1.160 83 D HN -0.079 nan 8.370 nan 0.000 0.549 84 L N 4.333 125.167 121.223 -0.649 0.000 2.043 84 L HA -0.074 4.267 4.340 0.001 0.000 0.212 84 L C 2.012 178.721 176.870 -0.269 0.000 1.075 84 L CA 2.408 56.858 54.840 -0.648 0.000 0.752 84 L CB -0.595 40.914 42.059 -0.917 0.000 0.891 84 L HN 0.570 nan 8.230 nan 0.000 0.432 85 A N -1.171 121.533 122.820 -0.194 0.000 2.024 85 A HA -0.250 4.070 4.320 0.001 0.000 0.220 85 A C 2.342 179.897 177.584 -0.047 0.000 1.164 85 A CA 2.026 54.007 52.037 -0.094 0.000 0.643 85 A CB -0.477 18.486 19.000 -0.061 0.000 0.806 85 A HN 0.545 nan 8.150 nan 0.000 0.451 86 K N -0.768 119.610 120.400 -0.036 0.000 2.137 86 K HA 0.165 4.485 4.320 0.001 0.000 0.202 86 K C 2.362 178.960 176.600 -0.004 0.000 1.052 86 K CA 0.705 57.001 56.287 0.015 0.000 0.961 86 K CB -0.211 32.317 32.500 0.047 0.000 0.741 86 K HN 0.407 nan 8.250 nan 0.000 0.452 87 A N 1.762 124.555 122.820 -0.044 0.000 1.865 87 A HA -0.299 4.021 4.320 0.001 0.000 0.217 87 A C 2.173 179.749 177.584 -0.014 0.000 1.191 87 A CA 1.779 53.788 52.037 -0.048 0.000 0.623 87 A CB -0.747 18.213 19.000 -0.067 0.000 0.826 87 A HN 0.366 nan 8.150 nan 0.000 0.444 88 Q N -0.939 118.841 119.800 -0.033 0.000 2.029 88 Q HA -0.240 4.100 4.340 0.001 0.000 0.209 88 Q C 2.095 178.087 176.000 -0.012 0.000 0.999 88 Q CA 2.808 58.599 55.803 -0.021 0.000 0.857 88 Q CB -0.493 28.224 28.738 -0.034 0.000 0.926 88 Q HN 0.616 nan 8.270 nan 0.000 0.415 89 T N 0.569 115.121 114.554 -0.004 0.000 2.759 89 T HA -0.186 4.165 4.350 0.001 0.000 0.269 89 T C 1.270 175.938 174.700 -0.054 0.000 1.042 89 T CA 1.423 63.529 62.100 0.010 0.000 1.140 89 T CB -0.482 68.430 68.868 0.074 0.000 0.864 89 T HN 0.401 nan 8.240 nan 0.000 0.455 90 F N 1.589 121.354 119.950 -0.308 0.000 2.075 90 F HA -0.090 4.437 4.527 0.001 0.000 0.297 90 F C 2.164 177.794 175.800 -0.283 0.000 1.113 90 F CA 1.191 58.849 58.000 -0.569 0.000 1.218 90 F CB -0.302 38.274 39.000 -0.707 0.000 0.984 90 F HN -0.037 nan 8.300 nan 0.000 0.472 91 M N 0.219 119.743 119.600 -0.126 0.000 2.149 91 M HA -0.193 4.288 4.480 0.001 0.000 0.261 91 M C 2.317 178.574 176.300 -0.071 0.000 1.064 91 M CA 1.522 56.757 55.300 -0.109 0.000 1.102 91 M CB -1.431 31.191 32.600 0.036 0.000 1.369 91 M HN 0.189 nan 8.290 nan 0.000 0.408 92 R N -0.072 120.385 120.500 -0.071 0.000 2.148 92 R HA -0.086 4.254 4.340 0.001 0.000 0.223 92 R C 1.876 178.127 176.300 -0.082 0.000 1.088 92 R CA 1.034 57.113 56.100 -0.035 0.000 0.985 92 R CB 0.121 30.409 30.300 -0.021 0.000 0.880 92 R HN 0.439 nan 8.270 nan 0.000 0.451 93 E N -0.985 119.114 120.200 -0.169 0.000 2.299 93 E HA -0.121 4.230 4.350 0.001 0.000 0.193 93 E C 1.252 177.698 176.600 -0.257 0.000 0.998 93 E CA 0.375 56.671 56.400 -0.173 0.000 0.851 93 E CB 0.084 29.726 29.700 -0.098 0.000 0.795 93 E HN 0.272 nan 8.360 nan 0.000 0.492 94 F N 1.702 121.340 119.950 -0.520 0.000 2.163 94 F HA -0.053 4.474 4.527 0.001 0.000 0.297 94 F C 1.882 177.530 175.800 -0.252 0.000 1.094 94 F CA 1.191 58.897 58.000 -0.490 0.000 1.290 94 F CB 0.152 38.729 39.000 -0.706 0.000 1.017 94 F HN -0.233 nan 8.300 nan 0.000 0.483 95 R N -0.320 120.073 120.500 -0.178 0.000 2.328 95 R HA -0.036 4.305 4.340 0.001 0.000 0.207 95 R C 1.831 178.001 176.300 -0.217 0.000 1.056 95 R CA 0.880 56.888 56.100 -0.155 0.000 1.016 95 R CB -0.458 29.910 30.300 0.113 0.000 0.872 95 R HN 0.222 nan 8.270 nan 0.000 0.471 96 S N -0.379 115.177 115.700 -0.241 0.000 2.535 96 S HA 0.037 4.507 4.470 0.001 0.000 0.214 96 S C 0.718 175.190 174.600 -0.214 0.000 0.980 96 S CA 0.089 58.186 58.200 -0.172 0.000 0.907 96 S CB 0.470 63.600 63.200 -0.117 0.000 0.790 96 S HN 0.195 nan 8.310 nan 0.000 0.510 97 T N 1.239 115.570 114.554 -0.370 0.000 2.788 97 T HA 0.113 4.463 4.350 0.001 0.000 0.287 97 T C 1.494 176.030 174.700 -0.273 0.000 1.007 97 T CA 0.108 61.998 62.100 -0.350 0.000 1.005 97 T CB 0.940 69.465 68.868 -0.572 0.000 1.012 97 T HN 0.152 nan 8.240 nan 0.000 0.530 98 T N 1.572 116.035 114.554 -0.152 0.000 2.788 98 T HA -0.083 4.267 4.350 0.001 0.000 0.268 98 T C 2.074 176.782 174.700 0.013 0.000 1.044 98 T CA 0.978 63.067 62.100 -0.019 0.000 1.139 98 T CB -0.162 68.743 68.868 0.062 0.000 0.867 98 T HN 0.382 nan 8.240 nan 0.000 0.454 99 V N 1.450 121.269 119.914 -0.159 0.000 2.323 99 V HA -0.028 4.093 4.120 0.001 0.000 0.244 99 V C 2.927 178.829 176.094 -0.320 0.000 1.041 99 V CA 1.818 63.916 62.300 -0.338 0.000 1.025 99 V CB -1.418 30.187 31.823 -0.364 0.000 0.656 99 V HN 0.559 nan 8.190 nan 0.000 0.451 100 G N -0.116 108.321 108.800 -0.604 0.000 2.469 100 G HA2 -0.280 3.680 3.960 0.001 0.000 0.219 100 G HA3 -0.280 3.680 3.960 0.001 0.000 0.219 100 G C 1.646 176.436 174.900 -0.182 0.000 1.150 100 G CA 0.915 45.660 45.100 -0.591 0.000 0.763 100 G HN 0.476 nan 8.290 nan 0.000 0.561 101 K N -0.076 120.244 120.400 -0.133 0.000 2.288 101 K HA -0.001 4.320 4.320 0.001 0.000 0.201 101 K C 1.156 177.788 176.600 0.053 0.000 1.048 101 K CA 0.902 57.177 56.287 -0.020 0.000 0.956 101 K CB 0.014 32.509 32.500 -0.008 0.000 0.746 101 K HN 0.295 nan 8.250 nan 0.000 0.461 102 N N -0.383 118.358 118.700 0.068 0.000 2.234 102 N HA 0.136 4.876 4.740 0.001 0.000 0.227 102 N C -1.096 174.477 175.510 0.106 0.000 1.151 102 N CA -0.265 52.871 53.050 0.143 0.000 0.865 102 N CB 1.503 40.194 38.487 0.340 0.000 1.066 102 N HN 0.028 nan 8.380 nan 0.000 0.515 103 A N -0.006 122.886 122.820 0.119 0.000 2.414 103 A HA 0.519 4.839 4.320 0.001 0.000 0.306 103 A C -1.256 176.506 177.584 0.297 0.000 1.054 103 A CA -0.812 51.347 52.037 0.205 0.000 0.724 103 A CB 1.357 20.501 19.000 0.240 0.000 1.267 103 A HN -0.021 nan 8.150 nan 0.000 0.418 104 D N 0.625 121.194 120.400 0.281 0.000 2.312 104 D HA 0.419 5.060 4.640 0.001 0.000 0.248 104 D C -0.215 176.210 176.300 0.208 0.000 1.086 104 D CA -0.031 54.107 54.000 0.230 0.000 0.948 104 D CB 1.702 42.615 40.800 0.189 0.000 1.162 104 D HN 0.169 nan 8.370 nan 0.000 0.446 105 V N 2.062 121.956 119.914 -0.033 0.000 2.432 105 V HA 0.117 4.238 4.120 0.001 0.000 0.275 105 V C 0.380 176.340 176.094 -0.224 0.000 1.043 105 V CA -0.141 61.982 62.300 -0.295 0.000 0.925 105 V CB 0.882 32.499 31.823 -0.343 0.000 0.985 105 V HN 0.491 nan 8.190 nan 0.000 0.466 106 F N 1.236 121.032 119.950 -0.256 0.000 2.712 106 F HA 0.381 4.908 4.527 0.001 0.000 0.297 106 F C 1.159 176.873 175.800 -0.143 0.000 1.114 106 F CA 0.207 58.115 58.000 -0.154 0.000 1.305 106 F CB 0.834 39.765 39.000 -0.115 0.000 1.086 106 F HN 0.386 nan 8.300 nan 0.000 0.599 107 E N -0.318 119.865 120.200 -0.029 0.000 2.343 107 E HA 0.426 4.776 4.350 0.001 0.000 0.278 107 E C -1.173 175.379 176.600 -0.081 0.000 0.910 107 E CA -0.253 56.114 56.400 -0.054 0.000 0.757 107 E CB 2.536 32.210 29.700 -0.044 0.000 1.218 107 E HN -0.191 nan 8.360 nan 0.000 0.435 108 T N 2.048 116.574 114.554 -0.048 0.000 2.971 108 T HA 0.569 4.920 4.350 0.001 0.000 0.304 108 T C -0.518 174.195 174.700 0.022 0.000 1.038 108 T CA -0.563 61.531 62.100 -0.010 0.000 1.007 108 T CB 0.891 69.739 68.868 -0.032 0.000 1.055 108 T HN 0.212 nan 8.240 nan 0.000 0.451 109 L N 2.772 124.044 121.223 0.082 0.000 2.441 109 L HA 0.620 4.961 4.340 0.001 0.000 0.270 109 L C -0.706 176.250 176.870 0.144 0.000 0.973 109 L CA -0.970 53.918 54.840 0.079 0.000 0.842 109 L CB 1.941 44.013 42.059 0.022 0.000 1.239 109 L HN 0.386 nan 8.230 nan 0.000 0.406 110 V N 2.163 122.140 119.914 0.106 0.000 2.472 110 V HA 0.904 5.024 4.120 0.001 0.000 0.290 110 V C 0.490 176.682 176.094 0.162 0.000 1.037 110 V CA -0.150 62.229 62.300 0.131 0.000 0.908 110 V CB 1.636 33.521 31.823 0.103 0.000 0.985 110 V HN 0.877 nan 8.190 nan 0.000 0.454 111 G N 2.354 111.281 108.800 0.212 0.000 2.687 111 G HA2 0.659 4.620 3.960 0.001 0.000 0.291 111 G HA3 0.659 4.620 3.960 0.001 0.000 0.291 111 G C -1.949 173.132 174.900 0.301 0.000 1.420 111 G CA -0.499 44.755 45.100 0.257 0.000 0.796 111 G HN 0.726 nan 8.290 nan 0.000 0.485 112 V N -0.727 119.346 119.914 0.264 0.000 2.888 112 V HA 0.708 4.829 4.120 0.001 0.000 0.309 112 V C -0.053 176.151 176.094 0.184 0.000 1.114 112 V CA -0.455 61.879 62.300 0.057 0.000 0.940 112 V CB 2.196 33.832 31.823 -0.310 0.000 1.021 112 V HN 0.918 nan 8.190 nan 0.000 0.426 113 T N 6.390 120.986 114.554 0.070 0.000 2.901 113 T HA 0.391 4.741 4.350 0.001 0.000 0.301 113 T C -0.338 174.378 174.700 0.026 0.000 1.012 113 T CA 0.118 62.233 62.100 0.024 0.000 1.135 113 T CB 0.253 69.077 68.868 -0.074 0.000 0.936 113 T HN 0.687 nan 8.240 nan 0.000 0.539 114 K N 2.803 123.248 120.400 0.074 0.000 2.433 114 K HA 0.539 4.859 4.320 0.001 0.000 0.252 114 K C -2.494 174.089 176.600 -0.028 0.000 1.015 114 K CA -2.003 54.245 56.287 -0.064 0.000 0.860 114 K CB 1.266 33.553 32.500 -0.354 0.000 1.359 114 K HN 0.327 nan 8.250 nan 0.000 0.452 115 P HA 0.131 nan 4.420 nan 0.000 0.272 115 P C -0.491 176.796 177.300 -0.021 0.000 1.230 115 P CA -0.370 62.714 63.100 -0.027 0.000 0.788 115 P CB 0.411 32.089 31.700 -0.036 0.000 0.949 116 L N 2.285 123.511 121.223 0.006 0.000 2.490 116 L HA 0.011 4.351 4.340 0.001 0.000 0.274 116 L C 1.627 178.474 176.870 -0.038 0.000 1.201 116 L CA 0.207 55.061 54.840 0.024 0.000 0.869 116 L CB -0.119 41.965 42.059 0.043 0.000 1.123 116 L HN 0.353 nan 8.230 nan 0.000 0.484 117 N N 1.383 120.026 118.700 -0.094 0.000 2.388 117 N HA -0.016 4.725 4.740 0.001 0.000 0.176 117 N C 0.623 175.875 175.510 -0.430 0.000 1.062 117 N CA 0.881 53.723 53.050 -0.347 0.000 0.895 117 N CB 0.453 38.565 38.487 -0.625 0.000 1.018 117 N HN 0.559 nan 8.380 nan 0.000 0.456 118 Y N 0.014 120.345 120.300 0.051 0.000 3.011 118 Y HA 0.349 4.900 4.550 0.001 0.000 0.231 118 Y C 0.857 176.777 175.900 0.032 0.000 0.983 118 Y CA -0.287 57.835 58.100 0.037 0.000 1.429 118 Y CB 0.312 38.793 38.460 0.035 0.000 1.491 118 Y HN -0.181 nan 8.280 nan 0.000 0.444 119 I N 2.493 123.188 120.570 0.209 0.000 2.571 119 I HA 0.141 4.311 4.170 0.001 0.000 0.282 119 I C 0.484 176.655 176.117 0.090 0.000 1.085 119 I CA -0.144 61.235 61.300 0.132 0.000 1.677 119 I CB -2.003 36.072 38.000 0.124 0.000 1.460 119 I HN 0.116 nan 8.210 nan 0.000 0.693 120 S N 0.877 116.621 115.700 0.073 0.000 2.713 120 S HA 0.363 4.833 4.470 0.001 0.000 0.283 120 S C 1.140 175.764 174.600 0.040 0.000 1.161 120 S CA -0.688 57.539 58.200 0.046 0.000 0.999 120 S CB 2.342 65.558 63.200 0.026 0.000 1.039 120 S HN 0.390 nan 8.310 nan 0.000 0.548 121 K N 0.081 120.499 120.400 0.030 0.000 2.152 121 K HA -0.151 4.169 4.320 0.001 0.000 0.206 121 K C 0.858 177.472 176.600 0.024 0.000 1.048 121 K CA 1.806 58.108 56.287 0.026 0.000 0.933 121 K CB -0.238 32.274 32.500 0.021 0.000 0.721 121 K HN 0.629 nan 8.250 nan 0.000 0.447 122 D N 0.011 120.423 120.400 0.021 0.000 2.137 122 D HA -0.070 4.570 4.640 0.001 0.000 0.202 122 D C 1.600 177.915 176.300 0.024 0.000 0.970 122 D CA 1.192 55.203 54.000 0.018 0.000 0.837 122 D CB 0.203 41.009 40.800 0.011 0.000 0.981 122 D HN 0.141 nan 8.370 nan 0.000 0.475 123 K N -0.548 119.871 120.400 0.032 0.000 2.242 123 K HA 0.141 4.461 4.320 0.001 0.000 0.200 123 K C 0.580 177.210 176.600 0.051 0.000 1.050 123 K CA 0.245 56.558 56.287 0.043 0.000 0.981 123 K CB 0.655 33.189 32.500 0.057 0.000 0.795 123 K HN -0.184 nan 8.250 nan 0.000 0.477 124 S N 0.734 116.466 115.700 0.054 0.000 2.407 124 S HA 0.207 4.678 4.470 0.001 0.000 0.166 124 S C -2.285 172.343 174.600 0.046 0.000 1.445 124 S CA -1.283 56.949 58.200 0.053 0.000 1.260 124 S CB 0.544 63.784 63.200 0.068 0.000 1.401 124 S HN -0.029 nan 8.310 nan 0.000 0.379 125 P HA -0.087 nan 4.420 nan 0.000 0.216 125 P C 1.628 178.948 177.300 0.033 0.000 1.150 125 P CA 1.513 64.632 63.100 0.032 0.000 0.843 125 P CB -0.190 31.525 31.700 0.025 0.000 0.787 126 G N 0.513 109.332 108.800 0.032 0.000 2.453 126 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 126 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 126 G C 1.754 176.675 174.900 0.036 0.000 1.201 126 G CA 0.615 45.733 45.100 0.030 0.000 0.784 126 G HN 0.226 nan 8.290 nan 0.000 0.545 127 L N 0.693 121.942 121.223 0.043 0.000 2.056 127 L HA -0.099 4.241 4.340 0.001 0.000 0.207 127 L C 2.758 179.661 176.870 0.056 0.000 1.078 127 L CA 1.122 55.993 54.840 0.051 0.000 0.749 127 L CB -0.488 41.608 42.059 0.060 0.000 0.901 127 L HN 0.304 nan 8.230 nan 0.000 0.433 128 N N 0.825 119.558 118.700 0.056 0.000 2.149 128 N HA -0.231 4.509 4.740 0.001 0.000 0.188 128 N C 1.814 177.353 175.510 0.048 0.000 1.019 128 N CA 1.640 54.723 53.050 0.056 0.000 0.857 128 N CB 0.126 38.644 38.487 0.051 0.000 0.997 128 N HN 0.331 nan 8.380 nan 0.000 0.426 129 A N 0.421 123.265 122.820 0.041 0.000 1.940 129 A HA -0.028 4.293 4.320 0.001 0.000 0.219 129 A C 2.380 179.988 177.584 0.039 0.000 1.176 129 A CA 1.914 53.972 52.037 0.036 0.000 0.631 129 A CB -1.298 17.720 19.000 0.030 0.000 0.814 129 A HN 0.496 nan 8.150 nan 0.000 0.446 130 G N -0.278 108.547 108.800 0.042 0.000 2.402 130 G HA2 -0.121 3.840 3.960 0.001 0.000 0.216 130 G HA3 -0.121 3.840 3.960 0.001 0.000 0.216 130 G C 1.489 176.422 174.900 0.055 0.000 1.162 130 G CA 1.147 46.273 45.100 0.045 0.000 0.777 130 G HN 0.511 nan 8.290 nan 0.000 0.539 131 L N 1.834 123.095 121.223 0.063 0.000 2.046 131 L HA -0.051 4.290 4.340 0.001 0.000 0.208 131 L C 2.991 179.903 176.870 0.069 0.000 1.077 131 L CA 2.749 57.634 54.840 0.075 0.000 0.747 131 L CB -0.467 41.641 42.059 0.081 0.000 0.896 131 L HN 0.320 nan 8.230 nan 0.000 0.432 132 S N -2.055 113.679 115.700 0.058 0.000 2.446 132 S HA -0.021 4.450 4.470 0.001 0.000 0.225 132 S C 1.546 176.176 174.600 0.050 0.000 1.016 132 S CA 0.421 58.653 58.200 0.052 0.000 0.943 132 S CB -0.770 62.457 63.200 0.044 0.000 0.786 132 S HN 0.572 nan 8.310 nan 0.000 0.508 133 S N 1.291 117.019 115.700 0.047 0.000 2.582 133 S HA 0.704 5.174 4.470 0.001 0.000 0.249 133 S C 0.128 174.757 174.600 0.048 0.000 1.072 133 S CA -0.405 57.821 58.200 0.043 0.000 1.115 133 S CB -0.383 62.838 63.200 0.035 0.000 0.790 133 S HN 0.663 nan 8.310 nan 0.000 0.459 134 A N 0.997 123.853 122.820 0.061 0.000 2.340 134 A HA 0.830 5.150 4.320 0.001 0.000 0.331 134 A C -0.073 177.563 177.584 0.088 0.000 1.140 134 A CA -0.678 51.401 52.037 0.070 0.000 0.801 134 A CB 1.767 20.815 19.000 0.081 0.000 1.234 134 A HN 0.490 nan 8.150 nan 0.000 0.469 135 T N 0.414 115.024 114.554 0.093 0.000 2.993 135 T HA 0.474 4.824 4.350 0.001 0.000 0.312 135 T C -1.500 173.287 174.700 0.144 0.000 1.115 135 T CA -0.294 61.875 62.100 0.115 0.000 1.027 135 T CB 0.676 69.592 68.868 0.080 0.000 1.116 135 T HN 0.635 nan 8.240 nan 0.000 0.464 136 Y N 3.680 124.014 120.300 0.056 0.000 2.377 136 Y HA 0.545 5.096 4.550 0.001 0.000 0.330 136 Y C 0.324 176.250 175.900 0.045 0.000 1.108 136 Y CA 0.540 58.675 58.100 0.059 0.000 1.308 136 Y CB 0.626 39.128 38.460 0.069 0.000 1.216 136 Y HN 0.707 nan 8.280 nan 0.000 0.518 137 S N 3.312 118.805 115.700 -0.345 0.000 2.739 137 S HA 0.804 5.274 4.470 0.001 0.000 0.306 137 S C -0.001 174.365 174.600 -0.389 0.000 1.115 137 S CA -0.280 57.781 58.200 -0.233 0.000 0.985 137 S CB 1.287 64.400 63.200 -0.146 0.000 1.133 137 S HN 1.345 nan 8.310 nan 0.000 0.541 138 G N 1.975 110.695 108.800 -0.134 0.000 2.752 138 G HA2 -0.151 3.810 3.960 0.001 0.000 0.234 138 G HA3 -0.151 3.810 3.960 0.001 0.000 0.234 138 G C -2.836 172.108 174.900 0.072 0.000 1.367 138 G CA -0.755 44.304 45.100 -0.067 0.000 0.879 138 G HN 0.604 nan 8.290 nan 0.000 0.563 139 P HA 0.424 nan 4.420 nan 0.000 0.267 139 P C 0.405 177.840 177.300 0.225 0.000 1.201 139 P CA 0.704 63.881 63.100 0.129 0.000 0.775 139 P CB 0.086 31.836 31.700 0.084 0.000 0.854 140 A N 4.257 127.153 122.820 0.127 0.000 2.566 140 A HA 0.190 4.510 4.320 0.001 0.000 0.245 140 A C -1.689 175.926 177.584 0.051 0.000 1.056 140 A CA -0.812 51.265 52.037 0.068 0.000 0.757 140 A CB -1.416 17.586 19.000 0.003 0.000 0.979 140 A HN 0.433 nan 8.150 nan 0.000 0.508 141 P HA 0.051 nan 4.420 nan 0.000 0.264 141 P C 0.188 177.428 177.300 -0.100 0.000 1.193 141 P CA 0.229 63.337 63.100 0.014 0.000 0.763 141 P CB 0.614 32.283 31.700 -0.051 0.000 0.810 142 R N 1.801 122.181 120.500 -0.200 0.000 2.223 142 R HA 0.077 4.418 4.340 0.001 0.000 0.198 142 R C 0.216 176.144 176.300 -0.620 0.000 0.984 142 R CA 0.748 56.553 56.100 -0.491 0.000 1.018 142 R CB 0.064 29.922 30.300 -0.737 0.000 0.945 142 R HN 0.527 nan 8.270 nan 0.000 0.479 143 Y N -1.224 119.036 120.300 -0.068 0.000 2.487 143 Y HA 0.450 5.001 4.550 0.001 0.000 0.337 143 Y C -0.178 175.637 175.900 -0.143 0.000 1.076 143 Y CA -1.120 56.923 58.100 -0.095 0.000 1.115 143 Y CB 1.639 40.031 38.460 -0.114 0.000 1.235 143 Y HN -0.362 nan 8.280 nan 0.000 0.468 144 V N 4.631 124.542 119.914 -0.006 0.000 2.628 144 V HA 0.660 4.781 4.120 0.001 0.000 0.306 144 V C -1.183 174.773 176.094 -0.231 0.000 1.045 144 V CA -0.790 61.384 62.300 -0.209 0.000 0.905 144 V CB 1.394 33.000 31.823 -0.362 0.000 0.997 144 V HN 0.621 nan 8.190 nan 0.000 0.436 145 I N 6.270 126.628 120.570 -0.354 0.000 2.545 145 I HA 0.568 4.738 4.170 0.001 0.000 0.292 145 I C -0.805 175.174 176.117 -0.229 0.000 1.040 145 I CA -0.757 60.364 61.300 -0.297 0.000 1.068 145 I CB 1.765 39.495 38.000 -0.451 0.000 1.251 145 I HN 0.288 nan 8.210 nan 0.000 0.424 146 V N 6.682 126.454 119.914 -0.237 0.000 2.531 146 V HA 0.555 4.675 4.120 0.001 0.000 0.301 146 V C -0.310 175.649 176.094 -0.225 0.000 1.034 146 V CA -0.414 61.727 62.300 -0.265 0.000 0.865 146 V CB 2.556 34.120 31.823 -0.432 0.000 0.995 146 V HN 0.527 nan 8.190 nan 0.000 0.424 147 I N 6.845 127.325 120.570 -0.151 0.000 2.497 147 I HA 0.393 4.564 4.170 0.001 0.000 0.284 147 I C -2.589 173.466 176.117 -0.103 0.000 1.060 147 I CA -1.810 59.414 61.300 -0.128 0.000 1.071 147 I CB 2.861 40.799 38.000 -0.103 0.000 1.216 147 I HN 0.424 nan 8.210 nan 0.000 0.442 148 P HA 0.196 nan 4.420 nan 0.000 0.276 148 P C -0.791 176.538 177.300 0.049 0.000 1.230 148 P CA -0.139 62.940 63.100 -0.034 0.000 0.776 148 P CB 1.544 33.214 31.700 -0.050 0.000 0.888 149 V N 4.024 124.031 119.914 0.155 0.000 2.588 149 V HA 0.485 4.605 4.120 0.001 0.000 0.304 149 V C 0.138 176.408 176.094 0.293 0.000 1.042 149 V CA -0.517 61.936 62.300 0.255 0.000 0.877 149 V CB 1.855 33.876 31.823 0.330 0.000 0.996 149 V HN 0.522 nan 8.190 nan 0.000 0.425 150 K N 3.813 124.366 120.400 0.256 0.000 2.471 150 K HA 0.603 4.924 4.320 0.001 0.000 0.252 150 K C -0.966 175.801 176.600 0.278 0.000 0.938 150 K CA -0.704 55.719 56.287 0.227 0.000 0.796 150 K CB 1.762 34.353 32.500 0.152 0.000 1.161 150 K HN 0.646 nan 8.250 nan 0.000 0.425 151 K N 2.325 122.895 120.400 0.284 0.000 2.123 151 K HA 0.216 4.536 4.320 0.001 0.000 0.259 151 K C -0.225 176.550 176.600 0.292 0.000 0.960 151 K CA -1.101 55.277 56.287 0.151 0.000 0.872 151 K CB 0.982 33.296 32.500 -0.311 0.000 1.079 151 K HN 0.733 nan 8.250 nan 0.000 0.440 152 N N 0.690 119.555 118.700 0.275 0.000 2.399 152 N HA 0.013 4.753 4.740 0.001 0.000 0.250 152 N C 0.730 176.490 175.510 0.418 0.000 1.272 152 N CA 0.143 53.380 53.050 0.313 0.000 0.928 152 N CB 0.401 39.032 38.487 0.240 0.000 1.158 152 N HN 0.566 nan 8.380 nan 0.000 0.463 153 A N 0.091 123.120 122.820 0.348 0.000 1.986 153 A HA -0.213 4.107 4.320 0.001 0.000 0.220 153 A C 1.871 179.638 177.584 0.305 0.000 1.171 153 A CA 1.326 53.569 52.037 0.343 0.000 0.640 153 A CB -0.747 18.383 19.000 0.217 0.000 0.811 153 A HN 0.777 nan 8.150 nan 0.000 0.451 154 E N -0.916 119.455 120.200 0.284 0.000 2.118 154 E HA -0.217 4.133 4.350 0.001 0.000 0.195 154 E C 1.791 178.529 176.600 0.230 0.000 0.992 154 E CA 1.164 57.729 56.400 0.276 0.000 0.804 154 E CB -0.368 29.534 29.700 0.336 0.000 0.741 154 E HN 0.936 nan 8.360 nan 0.000 0.458 155 W N 0.489 121.798 121.300 0.014 0.000 2.381 155 W HA -0.218 4.442 4.660 0.001 0.000 0.321 155 W C 1.512 177.840 176.519 -0.318 0.000 1.196 155 W CA 1.068 58.133 57.345 -0.467 0.000 1.304 155 W CB -1.004 28.061 29.460 -0.658 0.000 1.166 155 W HN 0.080 nan 8.180 nan 0.000 0.473 156 W N 1.074 122.401 121.300 0.045 0.000 2.424 156 W HA -0.192 4.468 4.660 0.001 0.000 0.264 156 W C 1.615 178.060 176.519 -0.124 0.000 1.229 156 W CA 1.074 58.390 57.345 -0.048 0.000 1.208 156 W CB -0.845 28.695 29.460 0.132 0.000 1.127 156 W HN -0.014 nan 8.180 nan 0.000 0.588 157 N N -0.545 118.201 118.700 0.078 0.000 2.322 157 N HA 0.102 4.843 4.740 0.001 0.000 0.194 157 N C 0.290 175.754 175.510 -0.077 0.000 1.126 157 N CA 0.227 53.296 53.050 0.032 0.000 0.845 157 N CB -0.013 38.515 38.487 0.068 0.000 0.976 157 N HN -0.053 nan 8.380 nan 0.000 0.475 158 M N 0.462 119.919 119.600 -0.238 0.000 2.274 158 M HA 0.200 4.680 4.480 0.001 0.000 0.344 158 M C 0.589 176.736 176.300 -0.255 0.000 1.161 158 M CA -0.564 54.560 55.300 -0.294 0.000 1.126 158 M CB 1.181 33.455 32.600 -0.542 0.000 1.522 158 M HN 0.079 nan 8.290 nan 0.000 0.461 159 S N 1.933 117.529 115.700 -0.173 0.000 2.569 159 S HA 0.112 4.582 4.470 0.001 0.000 0.274 159 S C -2.095 172.423 174.600 -0.135 0.000 1.353 159 S CA -0.965 57.166 58.200 -0.115 0.000 1.023 159 S CB 0.001 63.154 63.200 -0.077 0.000 0.876 159 S HN 0.464 nan 8.310 nan 0.000 0.540 160 P HA -0.067 nan 4.420 nan 0.000 0.218 160 P C 1.025 178.328 177.300 0.006 0.000 1.148 160 P CA 1.164 64.267 63.100 0.005 0.000 0.822 160 P CB -0.002 31.718 31.700 0.033 0.000 0.784 161 E N -0.094 120.090 120.200 -0.026 0.000 2.077 161 E HA -0.181 4.170 4.350 0.001 0.000 0.193 161 E C 1.933 178.490 176.600 -0.072 0.000 0.989 161 E CA 1.233 57.618 56.400 -0.026 0.000 0.800 161 E CB -0.736 28.949 29.700 -0.025 0.000 0.746 161 E HN 0.423 nan 8.360 nan 0.000 0.452 162 E N 0.282 120.405 120.200 -0.128 0.000 2.072 162 E HA -0.128 4.222 4.350 0.001 0.000 0.191 162 E C 2.169 178.596 176.600 -0.289 0.000 0.985 162 E CA 0.832 57.122 56.400 -0.183 0.000 0.801 162 E CB -0.104 29.474 29.700 -0.204 0.000 0.750 162 E HN 0.139 nan 8.360 nan 0.000 0.452 163 R N 0.369 120.616 120.500 -0.421 0.000 2.115 163 R HA -0.097 4.243 4.340 0.001 0.000 0.230 163 R C 2.446 178.503 176.300 -0.405 0.000 1.111 163 R CA 0.609 56.326 56.100 -0.639 0.000 0.976 163 R CB -0.281 29.503 30.300 -0.861 0.000 0.870 163 R HN 0.111 nan 8.270 nan 0.000 0.445 164 L N 1.797 122.915 121.223 -0.174 0.000 2.046 164 L HA -0.177 4.163 4.340 0.001 0.000 0.208 164 L C 2.181 178.998 176.870 -0.088 0.000 1.077 164 L CA 1.869 56.662 54.840 -0.077 0.000 0.747 164 L CB -0.439 41.692 42.059 0.120 0.000 0.896 164 L HN -0.009 nan 8.230 nan 0.000 0.432 165 K N -0.889 119.469 120.400 -0.071 0.000 2.103 165 K HA -0.210 4.111 4.320 0.001 0.000 0.207 165 K C 1.874 178.451 176.600 -0.038 0.000 1.048 165 K CA 1.543 57.806 56.287 -0.040 0.000 0.930 165 K CB -0.028 32.451 32.500 -0.035 0.000 0.716 165 K HN 0.335 nan 8.250 nan 0.000 0.444 166 E N 0.268 120.431 120.200 -0.063 0.000 2.106 166 E HA -0.128 4.223 4.350 0.001 0.000 0.192 166 E C 1.889 178.478 176.600 -0.019 0.000 0.984 166 E CA 0.981 57.382 56.400 0.001 0.000 0.806 166 E CB -0.074 29.689 29.700 0.105 0.000 0.750 166 E HN 0.358 nan 8.360 nan 0.000 0.458 167 M N 0.302 119.822 119.600 -0.133 0.000 2.419 167 M HA 0.001 4.481 4.480 0.001 0.000 0.264 167 M C 1.673 177.962 176.300 -0.017 0.000 1.082 167 M CA 0.861 56.060 55.300 -0.168 0.000 1.119 167 M CB -0.571 31.769 32.600 -0.434 0.000 1.398 167 M HN 0.101 nan 8.290 nan 0.000 0.453 168 E N -0.218 119.980 120.200 -0.004 0.000 2.107 168 E HA -0.089 4.261 4.350 0.001 0.000 0.191 168 E C 2.133 178.765 176.600 0.054 0.000 0.982 168 E CA 0.817 57.240 56.400 0.038 0.000 0.809 168 E CB 0.077 29.794 29.700 0.029 0.000 0.756 168 E HN 0.208 nan 8.360 nan 0.000 0.459 169 V N 0.891 120.833 119.914 0.046 0.000 2.332 169 V HA -0.300 3.820 4.120 0.001 0.000 0.248 169 V C 2.252 178.396 176.094 0.083 0.000 1.055 169 V CA 2.332 64.663 62.300 0.052 0.000 1.038 169 V CB -0.606 31.242 31.823 0.040 0.000 0.651 169 V HN 0.370 nan 8.190 nan 0.000 0.450 170 H N 0.089 119.151 119.070 -0.014 0.000 2.352 170 H HA -0.164 4.392 4.556 0.001 0.000 0.299 170 H C 2.308 177.644 175.328 0.013 0.000 1.097 170 H CA 2.157 58.199 56.048 -0.010 0.000 1.311 170 H CB 0.029 29.769 29.762 -0.037 0.000 1.377 170 H HN 0.384 nan 8.280 nan 0.000 0.504 171 T N -0.876 113.808 114.554 0.217 0.000 2.942 171 T HA -0.091 4.260 4.350 0.001 0.000 0.265 171 T C 1.900 176.654 174.700 0.090 0.000 1.062 171 T CA 1.325 63.525 62.100 0.166 0.000 1.139 171 T CB -0.256 68.703 68.868 0.152 0.000 0.883 171 T HN 0.423 nan 8.240 nan 0.000 0.468 172 T N 2.609 117.203 114.554 0.068 0.000 2.652 172 T HA -0.068 4.283 4.350 0.001 0.000 0.267 172 T C -0.279 174.448 174.700 0.044 0.000 1.039 172 T CA 1.274 63.403 62.100 0.049 0.000 1.153 172 T CB -1.053 67.837 68.868 0.037 0.000 0.863 172 T HN 0.426 nan 8.240 nan 0.000 0.428 173 P HA 0.061 nan 4.420 nan 0.000 0.241 173 P C 1.144 178.516 177.300 0.120 0.000 1.191 173 P CA 1.006 64.140 63.100 0.057 0.000 0.771 173 P CB -0.180 31.544 31.700 0.040 0.000 0.929 174 T N -3.611 110.998 114.554 0.091 0.000 3.037 174 T HA 0.140 4.490 4.350 0.001 0.000 0.252 174 T C 1.970 176.782 174.700 0.186 0.000 1.073 174 T CA -0.093 62.097 62.100 0.150 0.000 1.091 174 T CB -0.911 67.936 68.868 -0.036 0.000 0.935 174 T HN -0.051 nan 8.240 nan 0.000 0.488 175 L N 1.255 122.550 121.223 0.121 0.000 2.081 175 L HA -0.092 4.248 4.340 0.001 0.000 0.212 175 L C 3.186 180.108 176.870 0.086 0.000 1.080 175 L CA 1.572 56.475 54.840 0.105 0.000 0.754 175 L CB -0.732 41.372 42.059 0.074 0.000 0.893 175 L HN 0.424 nan 8.230 nan 0.000 0.433 176 A N -1.431 121.413 122.820 0.039 0.000 2.172 176 A HA -0.185 4.135 4.320 0.001 0.000 0.216 176 A C 1.770 179.272 177.584 -0.137 0.000 1.154 176 A CA 0.987 52.982 52.037 -0.070 0.000 0.701 176 A CB -0.611 18.300 19.000 -0.150 0.000 0.789 176 A HN 0.430 nan 8.150 nan 0.000 0.465 177 Y N -0.520 119.784 120.300 0.006 0.000 2.546 177 Y HA 0.167 4.717 4.550 0.001 0.000 0.287 177 Y C 1.601 177.540 175.900 0.065 0.000 1.158 177 Y CA 0.322 58.431 58.100 0.015 0.000 1.307 177 Y CB -0.112 38.340 38.460 -0.013 0.000 1.036 177 Y HN 0.202 nan 8.280 nan 0.000 0.532 178 L N -0.038 121.304 121.223 0.199 0.000 2.633 178 L HA -0.098 4.242 4.340 0.001 0.000 0.235 178 L C 1.825 178.788 176.870 0.156 0.000 1.163 178 L CA 0.481 55.441 54.840 0.200 0.000 0.859 178 L CB -0.427 41.733 42.059 0.168 0.000 0.973 178 L HN 0.233 nan 8.230 nan 0.000 0.451 179 V N -5.159 114.784 119.914 0.049 0.000 3.590 179 V HA 0.161 4.282 4.120 0.001 0.000 0.265 179 V C 1.458 177.386 176.094 -0.276 0.000 1.239 179 V CA 0.770 63.015 62.300 -0.092 0.000 1.117 179 V CB -0.098 31.657 31.823 -0.113 0.000 0.818 179 V HN 0.307 nan 8.190 nan 0.000 0.451 180 N N 0.199 118.873 118.700 -0.044 0.000 2.463 180 N HA 0.267 5.007 4.740 0.001 0.000 0.183 180 N C 0.098 175.819 175.510 0.353 0.000 1.064 180 N CA 0.641 53.711 53.050 0.033 0.000 0.879 180 N CB 1.126 39.710 38.487 0.162 0.000 1.148 180 N HN 0.422 nan 8.380 nan 0.000 0.451 181 V N 1.100 121.263 119.914 0.416 0.000 2.588 181 V HA 0.389 4.509 4.120 0.001 0.000 0.304 181 V C -0.343 176.012 176.094 0.435 0.000 1.042 181 V CA -0.955 61.613 62.300 0.447 0.000 0.877 181 V CB 2.381 34.451 31.823 0.410 0.000 0.996 181 V HN -0.064 nan 8.190 nan 0.000 0.425 182 K N 4.024 124.628 120.400 0.339 0.000 2.138 182 K HA 0.760 5.080 4.320 0.001 0.000 0.263 182 K C -0.328 176.437 176.600 0.274 0.000 0.965 182 K CA -0.739 55.692 56.287 0.239 0.000 0.868 182 K CB 1.748 34.296 32.500 0.081 0.000 1.083 182 K HN 0.827 nan 8.250 nan 0.000 0.443 183 R N 0.950 121.574 120.500 0.207 0.000 2.771 183 R HA 0.549 4.890 4.340 0.001 0.000 0.274 183 R C -1.399 174.920 176.300 0.031 0.000 0.987 183 R CA -1.177 54.959 56.100 0.060 0.000 0.908 183 R CB 1.826 32.237 30.300 0.186 0.000 1.213 183 R HN 0.416 nan 8.270 nan 0.000 0.468 184 K N 1.960 122.329 120.400 -0.052 0.000 2.501 184 K HA 0.396 4.716 4.320 0.001 0.000 0.252 184 K C -1.964 174.554 176.600 -0.137 0.000 0.934 184 K CA -0.958 55.289 56.287 -0.067 0.000 0.797 184 K CB 2.088 34.566 32.500 -0.038 0.000 1.270 184 K HN 0.539 nan 8.250 nan 0.000 0.431 185 L N 4.803 125.899 121.223 -0.213 0.000 2.316 185 L HA 0.482 4.822 4.340 0.001 0.000 0.280 185 L C -1.887 174.832 176.870 -0.251 0.000 1.006 185 L CA -0.140 54.596 54.840 -0.174 0.000 0.836 185 L CB 0.586 42.556 42.059 -0.149 0.000 1.221 185 L HN 0.581 nan 8.230 nan 0.000 0.418 186 Y N 2.941 123.239 120.300 -0.003 0.000 2.387 186 Y HA 0.535 5.086 4.550 0.001 0.000 0.330 186 Y C -0.183 175.722 175.900 0.008 0.000 1.133 186 Y CA -0.426 57.716 58.100 0.070 0.000 1.152 186 Y CB 1.276 39.833 38.460 0.162 0.000 1.215 186 Y HN 0.563 nan 8.280 nan 0.000 0.466 187 H N -0.416 118.847 119.070 0.321 0.000 2.458 187 H HA 0.432 4.988 4.556 0.001 0.000 0.330 187 H C -0.137 175.275 175.328 0.141 0.000 1.111 187 H CA -0.382 55.821 56.048 0.259 0.000 1.245 187 H CB 1.614 31.507 29.762 0.218 0.000 1.456 187 H HN 0.647 nan 8.280 nan 0.000 0.488 188 S N 0.464 116.244 115.700 0.133 0.000 2.744 188 S HA 0.036 4.506 4.470 0.001 0.000 0.265 188 S C 0.062 174.659 174.600 -0.006 0.000 1.065 188 S CA -0.331 57.911 58.200 0.070 0.000 1.191 188 S CB 0.555 63.784 63.200 0.049 0.000 1.150 188 S HN 0.641 nan 8.310 nan 0.000 0.646 189 T N 2.438 116.946 114.554 -0.077 0.000 2.849 189 T HA 0.360 4.710 4.350 0.001 0.000 0.289 189 T C 1.462 176.113 174.700 -0.081 0.000 1.010 189 T CA 1.259 63.283 62.100 -0.126 0.000 1.161 189 T CB 0.243 68.963 68.868 -0.247 0.000 0.989 189 T HN 0.615 nan 8.240 nan 0.000 0.523 190 G N 2.333 111.093 108.800 -0.067 0.000 2.320 190 G HA2 -0.288 3.672 3.960 0.001 0.000 0.242 190 G HA3 -0.288 3.672 3.960 0.001 0.000 0.242 190 G C 0.859 175.756 174.900 -0.006 0.000 1.033 190 G CA 0.420 45.494 45.100 -0.042 0.000 0.620 190 G HN 0.640 nan 8.290 nan 0.000 0.517 191 L N -0.493 120.740 121.223 0.016 0.000 2.202 191 L HA 0.416 4.756 4.340 0.001 0.000 0.205 191 L C 1.181 178.074 176.870 0.037 0.000 1.083 191 L CA 1.233 56.102 54.840 0.048 0.000 0.790 191 L CB 0.016 42.135 42.059 0.100 0.000 0.942 191 L HN 0.319 nan 8.230 nan 0.000 0.452 192 D N -2.225 118.190 120.400 0.026 0.000 2.752 192 D HA 0.141 4.782 4.640 0.001 0.000 0.313 192 D C -0.909 175.393 176.300 0.003 0.000 1.225 192 D CA -0.615 53.396 54.000 0.017 0.000 0.976 192 D CB 1.349 42.167 40.800 0.030 0.000 1.443 192 D HN -0.153 nan 8.370 nan 0.000 0.515 193 D N 0.675 121.076 120.400 0.003 0.000 2.982 193 D HA 0.146 4.786 4.640 0.001 0.000 0.238 193 D C -0.468 175.836 176.300 0.006 0.000 1.168 193 D CA 0.712 54.714 54.000 0.003 0.000 0.947 193 D CB -0.092 40.710 40.800 0.004 0.000 1.147 193 D HN 0.106 nan 8.370 nan 0.000 0.450 194 T N -1.070 113.481 114.554 -0.005 0.000 2.893 194 T HA 0.054 4.404 4.350 0.001 0.000 0.337 194 T C -0.064 174.588 174.700 -0.081 0.000 1.587 194 T CA -0.628 61.467 62.100 -0.009 0.000 1.066 194 T CB 1.795 70.665 68.868 0.004 0.000 1.414 194 T HN -0.261 nan 8.240 nan 0.000 0.488 195 D N 0.894 121.196 120.400 -0.163 0.000 2.213 195 D HA 0.260 4.901 4.640 0.001 0.000 0.205 195 D C 0.039 175.723 176.300 -1.026 0.000 0.961 195 D CA 1.304 54.973 54.000 -0.551 0.000 0.853 195 D CB 0.191 40.680 40.800 -0.519 0.000 0.967 195 D HN 0.443 nan 8.370 nan 0.000 0.496 196 F N -0.762 119.264 119.950 0.128 0.000 2.645 196 F HA 0.464 4.991 4.527 0.001 0.000 0.310 196 F C -0.529 175.280 175.800 0.015 0.000 1.102 196 F CA -1.061 56.969 58.000 0.050 0.000 0.952 196 F CB 1.471 40.476 39.000 0.007 0.000 1.326 196 F HN -0.413 nan 8.300 nan 0.000 0.456 197 I N 1.466 122.153 120.570 0.196 0.000 2.389 197 I HA 0.485 4.655 4.170 0.001 0.000 0.288 197 I C -0.426 175.713 176.117 0.038 0.000 0.999 197 I CA -0.560 60.747 61.300 0.012 0.000 1.129 197 I CB 2.145 40.063 38.000 -0.138 0.000 1.288 197 I HN 0.696 nan 8.210 nan 0.000 0.444 198 T N 2.503 117.027 114.554 -0.049 0.000 2.855 198 T HA 0.544 4.894 4.350 0.001 0.000 0.281 198 T C -1.029 173.530 174.700 -0.235 0.000 1.007 198 T CA -0.704 61.333 62.100 -0.105 0.000 1.009 198 T CB 1.628 70.511 68.868 0.024 0.000 0.983 198 T HN 0.444 nan 8.240 nan 0.000 0.455 199 Y N 2.639 122.588 120.300 -0.586 0.000 2.329 199 Y HA 0.633 5.183 4.550 0.001 0.000 0.328 199 Y C -2.132 173.346 175.900 -0.703 0.000 0.992 199 Y CA -1.682 56.181 58.100 -0.394 0.000 1.151 199 Y CB 1.101 39.604 38.460 0.072 0.000 1.150 199 Y HN 0.719 nan 8.280 nan 0.000 0.450 200 F N 3.504 123.132 119.950 -0.537 0.000 2.551 200 F HA 0.540 5.067 4.527 0.001 0.000 0.316 200 F C -0.528 174.961 175.800 -0.518 0.000 1.089 200 F CA -0.933 56.853 58.000 -0.358 0.000 0.915 200 F CB 2.147 41.009 39.000 -0.230 0.000 1.186 200 F HN 0.375 nan 8.300 nan 0.000 0.456 201 E N 1.002 121.161 120.200 -0.068 0.000 2.210 201 E HA 0.597 4.947 4.350 0.001 0.000 0.266 201 E C -0.927 175.703 176.600 0.049 0.000 0.883 201 E CA -0.757 55.599 56.400 -0.075 0.000 0.761 201 E CB 2.666 32.346 29.700 -0.033 0.000 1.156 201 E HN 0.563 nan 8.360 nan 0.000 0.412 202 T N 0.778 115.365 114.554 0.054 0.000 2.821 202 T HA 0.165 4.515 4.350 0.001 0.000 0.306 202 T C -0.800 174.036 174.700 0.226 0.000 1.313 202 T CA -0.427 61.784 62.100 0.185 0.000 1.012 202 T CB 1.723 70.691 68.868 0.166 0.000 1.298 202 T HN 0.449 nan 8.240 nan 0.000 0.502 203 D N 0.300 120.859 120.400 0.266 0.000 2.423 203 D HA 0.203 4.843 4.640 0.001 0.000 0.208 203 D C -0.268 176.196 176.300 0.273 0.000 1.068 203 D CA 0.020 54.176 54.000 0.260 0.000 0.860 203 D CB 0.469 41.377 40.800 0.181 0.000 0.992 203 D HN 0.367 nan 8.370 nan 0.000 0.504 204 D N 0.567 121.090 120.400 0.205 0.000 2.477 204 D HA 0.141 4.782 4.640 0.001 0.000 0.239 204 D C 1.173 177.541 176.300 0.114 0.000 1.102 204 D CA -0.222 53.864 54.000 0.143 0.000 0.901 204 D CB 0.674 41.547 40.800 0.122 0.000 1.026 204 D HN 0.125 nan 8.370 nan 0.000 0.515 205 L N 1.626 122.866 121.223 0.028 0.000 2.109 205 L HA -0.104 4.236 4.340 0.001 0.000 0.207 205 L C 2.236 179.121 176.870 0.024 0.000 1.086 205 L CA 0.871 55.695 54.840 -0.027 0.000 0.760 205 L CB -0.402 41.524 42.059 -0.223 0.000 0.910 205 L HN 0.321 nan 8.230 nan 0.000 0.437 206 T N 0.372 114.931 114.554 0.009 0.000 2.624 206 T HA -0.309 4.042 4.350 0.001 0.000 0.268 206 T C 2.029 176.753 174.700 0.039 0.000 1.041 206 T CA 1.701 63.809 62.100 0.013 0.000 1.159 206 T CB -0.394 68.483 68.868 0.015 0.000 0.863 206 T HN 0.480 nan 8.240 nan 0.000 0.434 207 A N 0.853 123.725 122.820 0.087 0.000 1.908 207 A HA -0.063 4.257 4.320 0.001 0.000 0.218 207 A C 2.047 179.671 177.584 0.067 0.000 1.181 207 A CA 1.570 53.699 52.037 0.153 0.000 0.627 207 A CB -1.069 18.060 19.000 0.214 0.000 0.818 207 A HN 0.459 nan 8.150 nan 0.000 0.445 208 F N 1.412 121.312 119.950 -0.083 0.000 2.126 208 F HA -0.224 4.303 4.527 0.000 0.000 0.299 208 F C 2.206 177.840 175.800 -0.276 0.000 1.096 208 F CA 1.935 59.806 58.000 -0.216 0.000 1.255 208 F CB -0.377 38.497 39.000 -0.210 0.000 0.997 208 F HN 0.446 nan 8.300 nan 0.000 0.479 209 N N 0.213 118.837 118.700 -0.126 0.000 2.036 209 N HA -0.266 4.474 4.740 0.001 0.000 0.195 209 N C 1.582 176.946 175.510 -0.243 0.000 1.037 209 N CA 1.670 54.612 53.050 -0.179 0.000 0.855 209 N CB -0.384 38.057 38.487 -0.077 0.000 1.033 209 N HN 0.308 nan 8.380 nan 0.000 0.423 210 N N 1.146 119.744 118.700 -0.169 0.000 2.272 210 N HA -0.159 4.581 4.740 0.001 0.000 0.185 210 N C 1.808 177.137 175.510 -0.301 0.000 1.014 210 N CA 0.598 53.569 53.050 -0.132 0.000 0.870 210 N CB -0.339 38.167 38.487 0.032 0.000 0.975 210 N HN 0.378 nan 8.380 nan 0.000 0.433 211 L N 0.361 121.182 121.223 -0.671 0.000 2.044 211 L HA 0.040 4.380 4.340 0.001 0.000 0.205 211 L C 2.090 178.530 176.870 -0.716 0.000 1.075 211 L CA 1.326 55.539 54.840 -1.045 0.000 0.747 211 L CB -0.459 40.681 42.059 -1.532 0.000 0.903 211 L HN -0.061 nan 8.230 nan 0.000 0.435 212 M N -0.540 118.619 119.600 -0.736 0.000 2.108 212 M HA -0.183 4.298 4.480 0.001 0.000 0.261 212 M C 2.364 178.561 176.300 -0.172 0.000 1.066 212 M CA 1.787 56.795 55.300 -0.487 0.000 1.107 212 M CB -1.183 31.092 32.600 -0.542 0.000 1.356 212 M HN 0.333 nan 8.290 nan 0.000 0.406 213 L N -0.950 120.167 121.223 -0.177 0.000 2.046 213 L HA -0.221 4.120 4.340 0.001 0.000 0.208 213 L C 2.529 179.364 176.870 -0.058 0.000 1.077 213 L CA 1.038 55.838 54.840 -0.067 0.000 0.747 213 L CB -0.767 41.248 42.059 -0.073 0.000 0.896 213 L HN 0.236 nan 8.230 nan 0.000 0.432 214 S N -0.229 115.403 115.700 -0.114 0.000 2.380 214 S HA -0.187 4.283 4.470 0.001 0.000 0.229 214 S C 1.798 176.354 174.600 -0.073 0.000 1.043 214 S CA 1.380 59.528 58.200 -0.087 0.000 1.038 214 S CB -0.219 62.911 63.200 -0.117 0.000 0.872 214 S HN 0.174 nan 8.310 nan 0.000 0.456 215 L N 0.732 121.908 121.223 -0.078 0.000 2.270 215 L HA 0.273 4.614 4.340 0.001 0.000 0.210 215 L C 2.377 179.290 176.870 0.073 0.000 1.104 215 L CA 0.995 55.830 54.840 -0.008 0.000 0.804 215 L CB -1.289 40.779 42.059 0.015 0.000 0.937 215 L HN 0.265 nan 8.230 nan 0.000 0.450 216 A N -1.318 121.574 122.820 0.120 0.000 1.969 216 A HA -0.195 4.126 4.320 0.001 0.000 0.218 216 A C 2.083 179.622 177.584 -0.074 0.000 1.169 216 A CA 1.138 53.184 52.037 0.017 0.000 0.635 216 A CB -0.330 18.760 19.000 0.151 0.000 0.810 216 A HN 0.500 nan 8.150 nan 0.000 0.445 217 Q N -0.405 119.372 119.800 -0.039 0.000 2.403 217 Q HA 0.157 4.497 4.340 0.001 0.000 0.203 217 Q C 0.422 176.393 176.000 -0.049 0.000 0.932 217 Q CA 0.316 56.092 55.803 -0.046 0.000 0.945 217 Q CB 0.166 28.886 28.738 -0.031 0.000 1.045 217 Q HN 0.672 nan 8.270 nan 0.000 0.511 218 V N -3.013 116.870 119.914 -0.052 0.000 3.093 218 V HA 0.284 4.404 4.120 0.001 0.000 0.320 218 V C 0.968 177.033 176.094 -0.049 0.000 1.093 218 V CA -0.860 61.418 62.300 -0.036 0.000 1.016 218 V CB 1.787 33.603 31.823 -0.011 0.000 1.096 218 V HN -0.052 nan 8.190 nan 0.000 0.452 219 K N 0.199 120.598 120.400 -0.001 0.000 2.057 219 K HA -0.186 4.134 4.320 0.001 0.000 0.207 219 K C 1.948 178.606 176.600 0.097 0.000 1.049 219 K CA 2.004 58.313 56.287 0.037 0.000 0.931 219 K CB -0.179 32.386 32.500 0.108 0.000 0.714 219 K HN 0.962 nan 8.250 nan 0.000 0.440 220 E N 0.795 121.049 120.200 0.090 0.000 2.219 220 E HA -0.271 4.079 4.350 0.001 0.000 0.198 220 E C 1.611 178.052 176.600 -0.265 0.000 0.998 220 E CA 1.198 57.610 56.400 0.020 0.000 0.818 220 E CB -0.252 29.347 29.700 -0.169 0.000 0.741 220 E HN 0.428 nan 8.360 nan 0.000 0.477 221 N N 0.492 118.986 118.700 -0.343 0.000 2.459 221 N HA -0.108 4.633 4.740 0.001 0.000 0.181 221 N C 1.354 176.547 175.510 -0.528 0.000 1.046 221 N CA 0.414 53.107 53.050 -0.595 0.000 0.904 221 N CB 0.074 38.282 38.487 -0.465 0.000 0.964 221 N HN 0.142 nan 8.380 nan 0.000 0.444 222 K N -0.426 119.710 120.400 -0.439 0.000 2.360 222 K HA -0.096 4.224 4.320 0.001 0.000 0.201 222 K C 0.607 176.822 176.600 -0.640 0.000 1.046 222 K CA 0.981 56.939 56.287 -0.549 0.000 0.945 222 K CB -0.007 32.085 32.500 -0.680 0.000 0.750 222 K HN 0.242 nan 8.250 nan 0.000 0.464 223 F N -0.606 119.132 119.950 -0.352 0.000 2.721 223 F HA 0.095 4.622 4.527 0.001 0.000 0.301 223 F C 0.591 176.230 175.800 -0.269 0.000 1.096 223 F CA -0.387 57.460 58.000 -0.256 0.000 1.308 223 F CB 0.160 39.023 39.000 -0.227 0.000 1.086 223 F HN -0.067 nan 8.300 nan 0.000 0.587 224 H N 1.019 120.018 119.070 -0.118 0.000 2.767 224 H HA 0.187 4.743 4.556 0.001 0.000 0.316 224 H C 1.210 176.513 175.328 -0.042 0.000 1.059 224 H CA 0.128 56.105 56.048 -0.120 0.000 1.461 224 H CB 1.725 31.293 29.762 -0.323 0.000 1.475 224 H HN 0.095 nan 8.280 nan 0.000 0.531 225 V N 1.275 121.291 119.914 0.170 0.000 3.661 225 V HA 0.314 4.435 4.120 0.001 0.000 0.271 225 V C 0.827 177.000 176.094 0.132 0.000 1.315 225 V CA 0.091 62.465 62.300 0.125 0.000 1.072 225 V CB 0.186 32.076 31.823 0.112 0.000 0.830 225 V HN 0.467 nan 8.190 nan 0.000 0.443 226 R N -0.715 119.885 120.500 0.166 0.000 2.574 226 R HA 0.456 4.796 4.340 0.001 0.000 0.288 226 R C -2.018 174.413 176.300 0.219 0.000 1.004 226 R CA -0.593 55.600 56.100 0.155 0.000 0.895 226 R CB 1.998 32.367 30.300 0.114 0.000 1.191 226 R HN 0.301 nan 8.270 nan 0.000 0.444 227 W N 4.992 126.250 121.300 -0.070 0.000 0.713 227 W HA 0.399 5.060 4.660 0.000 0.000 0.303 227 W C -0.451 176.005 176.519 -0.106 0.000 0.842 227 W CA 0.543 57.788 57.345 -0.167 0.000 1.488 227 W CB 0.719 30.037 29.460 -0.237 0.000 1.267 227 W HN 0.967 nan 8.180 nan 0.000 0.498 228 G N -0.101 108.687 108.800 -0.019 0.000 2.295 228 G HA2 0.212 4.172 3.960 0.001 0.000 0.155 228 G HA3 0.212 4.172 3.960 0.001 0.000 0.155 228 G C 0.140 175.016 174.900 -0.040 0.000 1.307 228 G CA -0.020 45.029 45.100 -0.084 0.000 1.140 228 G HN 0.593 nan 8.290 nan 0.000 0.470 229 S N 1.101 116.780 115.700 -0.036 0.000 3.436 229 S HA -0.089 4.381 4.470 0.001 0.000 0.393 229 S C -2.124 172.458 174.600 -0.031 0.000 0.914 229 S CA 1.192 59.381 58.200 -0.019 0.000 1.317 229 S CB -1.434 61.772 63.200 0.011 0.000 0.920 229 S HN 0.926 nan 8.310 nan 0.000 0.564 230 P HA 0.430 nan 4.420 nan 0.000 0.296 230 P C -0.451 176.778 177.300 -0.118 0.000 1.301 230 P CA -0.485 62.567 63.100 -0.079 0.000 0.862 230 P CB 0.969 32.618 31.700 -0.086 0.000 1.046 231 T N 2.099 116.581 114.554 -0.119 0.000 2.752 231 T HA 0.260 4.610 4.350 0.001 0.000 0.295 231 T C 0.214 174.823 174.700 -0.152 0.000 0.923 231 T CA 0.383 62.392 62.100 -0.151 0.000 1.112 231 T CB -0.490 68.287 68.868 -0.151 0.000 0.884 231 T HN 0.290 nan 8.240 nan 0.000 0.525 232 T N 4.923 119.360 114.554 -0.195 0.000 2.772 232 T HA 0.516 4.866 4.350 0.001 0.000 0.288 232 T C -0.641 173.955 174.700 -0.174 0.000 0.994 232 T CA -0.675 61.298 62.100 -0.210 0.000 0.951 232 T CB 0.609 69.256 68.868 -0.367 0.000 0.933 232 T HN 0.417 nan 8.240 nan 0.000 0.447 233 L N 3.256 124.423 121.223 -0.094 0.000 2.404 233 L HA 0.902 5.243 4.340 0.001 0.000 0.272 233 L C -0.171 176.729 176.870 0.049 0.000 0.980 233 L CA 0.076 54.878 54.840 -0.063 0.000 0.836 233 L CB 1.136 43.118 42.059 -0.128 0.000 1.238 233 L HN 0.702 nan 8.230 nan 0.000 0.408 234 G N 1.867 110.750 108.800 0.138 0.000 3.085 234 G HA2 0.596 4.556 3.960 0.001 0.000 0.264 234 G HA3 0.596 4.556 3.960 0.001 0.000 0.264 234 G C -1.302 173.733 174.900 0.224 0.000 1.206 234 G CA -0.383 44.844 45.100 0.212 0.000 0.809 234 G HN 0.545 nan 8.290 nan 0.000 0.592 235 T N 0.153 114.824 114.554 0.196 0.000 2.876 235 T HA 0.570 4.920 4.350 0.001 0.000 0.289 235 T C -0.598 174.101 174.700 -0.001 0.000 1.014 235 T CA -0.263 61.878 62.100 0.068 0.000 0.986 235 T CB 1.076 70.018 68.868 0.123 0.000 1.021 235 T HN 0.343 nan 8.240 nan 0.000 0.458 236 I N 5.382 125.824 120.570 -0.213 0.000 2.371 236 I HA 0.420 4.590 4.170 0.001 0.000 0.290 236 I C 0.442 176.220 176.117 -0.565 0.000 1.028 236 I CA -0.377 60.817 61.300 -0.177 0.000 1.345 236 I CB 0.454 38.408 38.000 -0.076 0.000 1.407 236 I HN 0.559 nan 8.210 nan 0.000 0.501 237 H N 2.636 121.656 119.070 -0.084 0.000 2.942 237 H HA 0.306 4.862 4.556 0.001 0.000 0.316 237 H C -0.609 174.630 175.328 -0.149 0.000 1.323 237 H CA -0.910 55.075 56.048 -0.104 0.000 1.144 237 H CB 1.711 31.415 29.762 -0.097 0.000 1.866 237 H HN 0.519 nan 8.280 nan 0.000 0.545 238 S N 1.711 117.429 115.700 0.030 0.000 2.549 238 S HA 0.068 4.539 4.470 0.001 0.000 0.279 238 S C -1.707 172.842 174.600 -0.085 0.000 1.321 238 S CA -0.963 57.209 58.200 -0.047 0.000 1.054 238 S CB 1.464 64.648 63.200 -0.027 0.000 0.899 238 S HN 0.363 nan 8.310 nan 0.000 0.497 239 P HA -0.297 nan 4.420 nan 0.000 0.219 239 P C 1.370 178.602 177.300 -0.114 0.000 1.161 239 P CA 2.238 65.250 63.100 -0.146 0.000 0.909 239 P CB -0.174 31.482 31.700 -0.072 0.000 0.793 240 E N -0.357 119.805 120.200 -0.064 0.000 2.118 240 E HA -0.219 4.132 4.350 0.001 0.000 0.195 240 E C 1.564 178.115 176.600 -0.081 0.000 0.992 240 E CA 1.429 57.795 56.400 -0.056 0.000 0.804 240 E CB -1.009 28.674 29.700 -0.028 0.000 0.741 240 E HN 0.172 nan 8.360 nan 0.000 0.458 241 D N 0.515 120.863 120.400 -0.088 0.000 2.183 241 D HA -0.067 4.574 4.640 0.001 0.000 0.203 241 D C 2.043 178.219 176.300 -0.206 0.000 0.969 241 D CA 0.701 54.626 54.000 -0.124 0.000 0.842 241 D CB 0.080 40.822 40.800 -0.096 0.000 0.957 241 D HN 0.117 nan 8.370 nan 0.000 0.484 242 V N 1.250 121.044 119.914 -0.199 0.000 2.307 242 V HA -0.183 3.938 4.120 0.001 0.000 0.245 242 V C 2.346 178.299 176.094 -0.235 0.000 1.045 242 V CA 0.932 63.093 62.300 -0.231 0.000 1.024 242 V CB -0.193 31.486 31.823 -0.240 0.000 0.651 242 V HN 0.191 nan 8.190 nan 0.000 0.449 243 I N -0.173 120.257 120.570 -0.234 0.000 2.252 243 I HA -0.183 3.987 4.170 0.001 0.000 0.245 243 I C 2.420 178.488 176.117 -0.081 0.000 1.102 243 I CA 1.496 62.675 61.300 -0.200 0.000 1.385 243 I CB -1.276 36.628 38.000 -0.160 0.000 1.064 243 I HN 0.343 nan 8.210 nan 0.000 0.414 244 K N 1.092 121.447 120.400 -0.075 0.000 2.044 244 K HA -0.187 4.134 4.320 0.001 0.000 0.210 244 K C 2.144 178.723 176.600 -0.034 0.000 1.049 244 K CA 1.907 58.169 56.287 -0.042 0.000 0.927 244 K CB -0.184 32.281 32.500 -0.057 0.000 0.713 244 K HN 0.322 nan 8.250 nan 0.000 0.443 245 A N 0.888 123.659 122.820 -0.082 0.000 2.067 245 A HA -0.089 4.231 4.320 0.001 0.000 0.219 245 A C 1.977 179.566 177.584 0.008 0.000 1.158 245 A CA 1.064 53.062 52.037 -0.066 0.000 0.661 245 A CB -0.374 18.539 19.000 -0.146 0.000 0.801 245 A HN 0.191 nan 8.150 nan 0.000 0.452 246 L N -1.255 119.985 121.223 0.027 0.000 2.179 246 L HA -0.073 4.267 4.340 0.001 0.000 0.208 246 L C 3.025 180.098 176.870 0.338 0.000 1.096 246 L CA 0.599 55.519 54.840 0.132 0.000 0.779 246 L CB -0.610 41.449 42.059 -0.000 0.000 0.922 246 L HN 0.431 nan 8.230 nan 0.000 0.443 247 A N 0.855 123.839 122.820 0.275 0.000 1.852 247 A HA -0.230 4.090 4.320 0.001 0.000 0.217 247 A C 1.040 178.687 177.584 0.104 0.000 1.215 247 A CA 2.116 54.300 52.037 0.246 0.000 0.641 247 A CB -0.856 18.204 19.000 0.100 0.000 0.838 247 A HN 0.542 nan 8.150 nan 0.000 0.450 248 D N 0.000 120.436 120.400 0.061 0.000 6.856 248 D HA 0.000 4.640 4.640 0.001 0.000 0.175 248 D CA 0.000 54.012 54.000 0.020 0.000 0.868 248 D CB 0.000 40.801 40.800 0.002 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683