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 1q4j_1_B DATA FIRST_RESID 3 DATA SEQUENCE DNIVLYYFDA RGKAELIRLI FAYLGIEYTD KRFGVNGDAF VEFKNFKKEK DATA SEQUENCE DTPFEQVPIL QIGDLILAQS QAIVRYLSKK YNICGESELN EFYADMIFCG DATA SEQUENCE VQDIHYKFNN TNLFKQNETT FLNEDLPKWS GYFEKLLKKN HTNNNNDKYY DATA SEQUENCE FVGNNLTYAD LAVFNLYDDI ETKYPSSLKN FPLLKAHNEF ISNLPNIKNY DATA SEQUENCE ITNRKESVY 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.318 176.300 0.030 0.000 2.045 3 D CA 0.000 54.026 54.000 0.043 0.000 0.868 3 D CB 0.000 40.820 40.800 0.034 0.000 0.688 4 N N 1.709 120.427 118.700 0.030 0.000 2.414 4 N HA 0.345 5.076 4.740 -0.015 0.000 0.256 4 N C -0.075 175.451 175.510 0.025 0.000 1.029 4 N CA 0.162 53.223 53.050 0.019 0.000 0.948 4 N CB 1.480 39.980 38.487 0.022 0.000 1.102 4 N HN 0.198 nan 8.380 nan 0.000 0.496 5 I N 2.062 122.630 120.570 -0.003 0.000 2.336 5 I HA 0.334 4.495 4.170 -0.015 0.000 0.292 5 I C -0.308 175.811 176.117 0.002 0.000 0.991 5 I CA -0.836 60.459 61.300 -0.008 0.000 1.227 5 I CB 1.372 39.305 38.000 -0.112 0.000 1.366 5 I HN -0.039 nan 8.210 nan 0.000 0.466 6 V N 7.000 126.925 119.914 0.019 0.000 2.569 6 V HA 0.333 4.444 4.120 -0.015 0.000 0.301 6 V C -0.571 175.472 176.094 -0.085 0.000 1.044 6 V CA -0.630 61.620 62.300 -0.084 0.000 0.874 6 V CB 2.217 33.896 31.823 -0.241 0.000 1.002 6 V HN 0.442 nan 8.190 nan 0.000 0.424 7 L N 6.061 127.272 121.223 -0.020 0.000 2.272 7 L HA 0.628 4.959 4.340 -0.015 0.000 0.289 7 L C -1.173 175.569 176.870 -0.213 0.000 1.032 7 L CA 0.118 54.967 54.840 0.014 0.000 0.810 7 L CB 0.712 42.885 42.059 0.191 0.000 1.205 7 L HN 0.554 nan 8.230 nan 0.000 0.422 8 Y N 5.636 125.880 120.300 -0.093 0.000 2.341 8 Y HA 0.590 5.131 4.550 -0.015 0.000 0.337 8 Y C -0.491 175.169 175.900 -0.400 0.000 1.014 8 Y CA -0.248 57.610 58.100 -0.403 0.000 1.111 8 Y CB 1.241 39.373 38.460 -0.547 0.000 1.194 8 Y HN 0.616 nan 8.280 nan 0.000 0.462 9 Y N 1.311 121.173 120.300 -0.730 0.000 2.750 9 Y HA 0.439 4.980 4.550 -0.016 0.000 0.335 9 Y C -1.247 174.185 175.900 -0.780 0.000 1.252 9 Y CA -2.016 55.698 58.100 -0.643 0.000 1.064 9 Y CB 1.198 39.496 38.460 -0.270 0.000 1.321 9 Y HN 0.459 nan 8.280 nan 0.000 0.451 10 F N 1.329 120.769 119.950 -0.850 0.000 2.480 10 F HA 0.101 4.621 4.527 -0.012 0.000 0.319 10 F C 0.737 176.329 175.800 -0.346 0.000 1.230 10 F CA -0.008 57.702 58.000 -0.483 0.000 1.285 10 F CB 0.260 38.980 39.000 -0.466 0.000 1.208 10 F HN 0.417 nan 8.300 nan 0.000 0.579 11 D N 1.301 121.722 120.400 0.035 0.000 2.545 11 D HA 0.441 5.072 4.640 -0.015 0.000 0.227 11 D C -0.731 175.524 176.300 -0.075 0.000 1.150 11 D CA 0.377 54.372 54.000 -0.008 0.000 1.046 11 D CB -0.569 40.246 40.800 0.026 0.000 1.098 11 D HN 0.653 nan 8.370 nan 0.000 0.502 12 A N 2.769 125.536 122.820 -0.087 0.000 2.586 12 A HA 0.410 4.721 4.320 -0.015 0.000 0.291 12 A C 0.760 178.313 177.584 -0.051 0.000 1.062 12 A CA -0.738 51.142 52.037 -0.261 0.000 0.666 12 A CB 1.014 19.554 19.000 -0.766 0.000 1.281 12 A HN 0.270 nan 8.150 nan 0.000 0.421 13 R N 0.599 121.010 120.500 -0.148 0.000 2.056 13 R HA 0.197 4.528 4.340 -0.015 0.000 0.227 13 R C 1.891 178.219 176.300 0.046 0.000 1.149 13 R CA 1.537 57.632 56.100 -0.008 0.000 0.937 13 R CB -0.620 29.679 30.300 -0.002 0.000 0.835 13 R HN 1.584 nan 8.270 nan 0.000 0.430 14 G N 1.641 110.481 108.800 0.066 0.000 2.648 14 G HA2 -0.396 3.555 3.960 -0.015 0.000 0.357 14 G HA3 -0.396 3.555 3.960 -0.015 0.000 0.357 14 G C 0.372 175.286 174.900 0.023 0.000 1.342 14 G CA 1.063 46.321 45.100 0.264 0.000 0.978 14 G HN 0.380 nan 8.290 nan 0.000 0.532 15 K N 1.240 121.605 120.400 -0.058 0.000 2.458 15 K HA 0.406 4.717 4.320 -0.015 0.000 0.194 15 K C 2.091 178.425 176.600 -0.444 0.000 1.024 15 K CA 0.680 56.839 56.287 -0.212 0.000 1.108 15 K CB 0.307 32.757 32.500 -0.082 0.000 0.846 15 K HN 0.500 nan 8.250 nan 0.000 0.518 16 A N 0.491 122.903 122.820 -0.679 0.000 2.229 16 A HA 0.014 4.325 4.320 -0.015 0.000 0.211 16 A C 1.816 179.255 177.584 -0.241 0.000 1.193 16 A CA 0.203 51.912 52.037 -0.546 0.000 0.879 16 A CB 0.188 18.738 19.000 -0.751 0.000 0.911 16 A HN 0.087 nan 8.150 nan 0.000 0.492 17 E N 0.122 120.239 120.200 -0.139 0.000 2.110 17 E HA -0.165 4.176 4.350 -0.015 0.000 0.193 17 E C 1.727 178.298 176.600 -0.048 0.000 0.988 17 E CA 1.204 57.590 56.400 -0.022 0.000 0.804 17 E CB -0.301 29.428 29.700 0.048 0.000 0.745 17 E HN 0.442 nan 8.360 nan 0.000 0.458 18 L N 0.196 121.382 121.223 -0.061 0.000 2.093 18 L HA -0.037 4.294 4.340 -0.015 0.000 0.208 18 L C 1.977 178.718 176.870 -0.216 0.000 1.085 18 L CA 1.465 56.261 54.840 -0.074 0.000 0.755 18 L CB -0.370 41.680 42.059 -0.014 0.000 0.904 18 L HN 0.226 nan 8.230 nan 0.000 0.435 19 I N -0.656 119.743 120.570 -0.284 0.000 2.179 19 I HA -0.297 3.864 4.170 -0.015 0.000 0.242 19 I C 2.571 178.310 176.117 -0.631 0.000 1.088 19 I CA 1.250 62.247 61.300 -0.506 0.000 1.357 19 I CB -0.407 37.321 38.000 -0.453 0.000 1.051 19 I HN 0.243 nan 8.210 nan 0.000 0.409 20 R N 0.633 120.927 120.500 -0.343 0.000 2.096 20 R HA -0.134 4.197 4.340 -0.015 0.000 0.235 20 R C 2.325 178.367 176.300 -0.430 0.000 1.127 20 R CA 1.230 57.193 56.100 -0.229 0.000 0.968 20 R CB -0.519 29.772 30.300 -0.015 0.000 0.861 20 R HN 0.376 nan 8.270 nan 0.000 0.440 21 L N 0.515 121.505 121.223 -0.389 0.000 2.056 21 L HA -0.156 4.175 4.340 -0.015 0.000 0.207 21 L C 2.440 179.167 176.870 -0.239 0.000 1.078 21 L CA 1.158 55.792 54.840 -0.343 0.000 0.749 21 L CB -0.303 41.687 42.059 -0.114 0.000 0.901 21 L HN 0.157 nan 8.230 nan 0.000 0.433 22 I N -1.142 119.259 120.570 -0.282 0.000 2.179 22 I HA -0.313 3.848 4.170 -0.015 0.000 0.242 22 I C 2.373 178.385 176.117 -0.175 0.000 1.088 22 I CA 1.321 62.475 61.300 -0.243 0.000 1.357 22 I CB -0.266 37.502 38.000 -0.386 0.000 1.051 22 I HN 0.099 nan 8.210 nan 0.000 0.409 23 F N 1.095 120.885 119.950 -0.267 0.000 2.134 23 F HA -0.198 4.320 4.527 -0.015 0.000 0.299 23 F C 2.647 178.353 175.800 -0.158 0.000 1.097 23 F CA 1.099 58.932 58.000 -0.277 0.000 1.264 23 F CB -1.373 37.361 39.000 -0.442 0.000 1.001 23 F HN 0.022 nan 8.300 nan 0.000 0.479 24 A N -0.866 121.962 122.820 0.014 0.000 1.902 24 A HA -0.276 4.035 4.320 -0.015 0.000 0.217 24 A C 2.166 179.740 177.584 -0.018 0.000 1.181 24 A CA 1.695 53.715 52.037 -0.028 0.000 0.623 24 A CB -1.579 17.299 19.000 -0.204 0.000 0.818 24 A HN 0.467 nan 8.150 nan 0.000 0.443 25 Y N 0.394 120.622 120.300 -0.120 0.000 2.181 25 Y HA -0.095 4.446 4.550 -0.015 0.000 0.288 25 Y C 1.721 177.575 175.900 -0.078 0.000 1.146 25 Y CA 1.888 59.926 58.100 -0.104 0.000 1.164 25 Y CB -0.244 38.146 38.460 -0.115 0.000 0.982 25 Y HN 0.188 nan 8.280 nan 0.000 0.515 26 L N 0.072 121.222 121.223 -0.121 0.000 2.599 26 L HA 0.161 4.492 4.340 -0.015 0.000 0.230 26 L C 1.480 178.243 176.870 -0.179 0.000 1.141 26 L CA 0.545 55.267 54.840 -0.197 0.000 0.877 26 L CB -0.836 41.116 42.059 -0.178 0.000 1.009 26 L HN 0.464 nan 8.230 nan 0.000 0.447 27 G N 1.693 110.413 108.800 -0.133 0.000 2.366 27 G HA2 -0.295 3.656 3.960 -0.015 0.000 0.299 27 G HA3 -0.295 3.656 3.960 -0.015 0.000 0.299 27 G C 0.000 174.859 174.900 -0.069 0.000 1.020 27 G CA 0.073 45.123 45.100 -0.083 0.000 1.026 27 G HN 0.341 nan 8.290 nan 0.000 0.512 28 I N 0.097 120.628 120.570 -0.064 0.000 2.336 28 I HA 0.287 4.448 4.170 -0.015 0.000 0.292 28 I C 0.659 176.734 176.117 -0.069 0.000 0.991 28 I CA -0.562 60.672 61.300 -0.111 0.000 1.227 28 I CB 1.203 39.075 38.000 -0.213 0.000 1.366 28 I HN 0.183 nan 8.210 nan 0.000 0.466 29 E N 6.037 126.195 120.200 -0.071 0.000 2.301 29 E HA 0.446 4.787 4.350 -0.015 0.000 0.275 29 E C -1.466 175.097 176.600 -0.061 0.000 1.030 29 E CA -0.345 56.022 56.400 -0.054 0.000 0.852 29 E CB 1.528 31.184 29.700 -0.073 0.000 1.060 29 E HN 0.468 nan 8.360 nan 0.000 0.401 30 Y N -2.101 118.026 120.300 -0.288 0.000 2.713 30 Y HA 0.345 4.886 4.550 -0.015 0.000 0.335 30 Y C -1.113 174.665 175.900 -0.203 0.000 1.222 30 Y CA -1.290 56.620 58.100 -0.316 0.000 1.061 30 Y CB 0.685 38.796 38.460 -0.581 0.000 1.314 30 Y HN 0.172 nan 8.280 nan 0.000 0.453 31 T N 2.392 116.798 114.554 -0.247 0.000 2.728 31 T HA 0.184 4.525 4.350 -0.015 0.000 0.296 31 T C -0.980 173.558 174.700 -0.271 0.000 0.940 31 T CA -0.150 61.763 62.100 -0.311 0.000 1.013 31 T CB 0.200 68.953 68.868 -0.191 0.000 0.912 31 T HN 0.591 nan 8.240 nan 0.000 0.484 32 D N 3.845 124.016 120.400 -0.381 0.000 2.517 32 D HA 0.079 4.710 4.640 -0.015 0.000 0.220 32 D C -0.025 176.182 176.300 -0.154 0.000 1.158 32 D CA -0.417 53.498 54.000 -0.142 0.000 0.992 32 D CB 0.173 40.901 40.800 -0.120 0.000 1.058 32 D HN 0.085 nan 8.370 nan 0.000 0.516 33 K N 2.829 123.087 120.400 -0.237 0.000 2.378 33 K HA 0.218 4.529 4.320 -0.015 0.000 0.288 33 K C 0.161 176.560 176.600 -0.335 0.000 1.057 33 K CA -0.151 55.972 56.287 -0.273 0.000 0.971 33 K CB 0.800 33.068 32.500 -0.386 0.000 0.975 33 K HN 0.332 nan 8.250 nan 0.000 0.475 34 R N 2.993 123.353 120.500 -0.234 0.000 2.360 34 R HA 0.310 4.641 4.340 -0.015 0.000 0.318 34 R C -0.236 175.993 176.300 -0.118 0.000 0.950 34 R CA -0.544 55.414 56.100 -0.236 0.000 0.837 34 R CB 0.825 31.077 30.300 -0.080 0.000 1.165 34 R HN 0.403 nan 8.270 nan 0.000 0.458 35 F N 1.417 121.364 119.950 -0.006 0.000 2.529 35 F HA 0.173 4.691 4.527 -0.016 0.000 0.365 35 F C 1.741 177.607 175.800 0.110 0.000 1.102 35 F CA 0.949 58.987 58.000 0.063 0.000 1.271 35 F CB 0.988 40.032 39.000 0.073 0.000 1.120 35 F HN 0.885 nan 8.300 nan 0.000 0.579 36 G N 1.278 110.263 108.800 0.308 0.000 2.213 36 G HA2 -0.287 3.664 3.960 -0.015 0.000 0.226 36 G HA3 -0.287 3.664 3.960 -0.015 0.000 0.226 36 G C 0.729 175.708 174.900 0.130 0.000 0.992 36 G CA 0.114 45.335 45.100 0.202 0.000 0.632 36 G HN 0.521 nan 8.290 nan 0.000 0.511 37 V N 1.241 121.222 119.914 0.112 0.000 2.427 37 V HA -0.097 4.015 4.120 -0.015 0.000 0.248 37 V C 2.239 178.375 176.094 0.070 0.000 1.051 37 V CA 2.266 64.607 62.300 0.069 0.000 1.048 37 V CB -0.322 31.527 31.823 0.043 0.000 0.666 37 V HN 0.469 nan 8.190 nan 0.000 0.456 38 N N 0.437 119.192 118.700 0.092 0.000 2.449 38 N HA 0.212 4.943 4.740 -0.015 0.000 0.191 38 N C 0.784 176.345 175.510 0.085 0.000 1.161 38 N CA 0.949 54.049 53.050 0.084 0.000 0.863 38 N CB 0.219 38.764 38.487 0.097 0.000 0.980 38 N HN 0.584 nan 8.380 nan 0.000 0.458 39 G N 0.943 109.798 108.800 0.092 0.000 2.712 39 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.686 39 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.686 39 G C -0.714 174.255 174.900 0.116 0.000 1.321 39 G CA -0.367 44.787 45.100 0.089 0.000 0.813 39 G HN 0.308 nan 8.290 nan 0.000 0.599 40 D N -0.936 119.534 120.400 0.118 0.000 2.927 40 D HA 0.086 4.717 4.640 -0.015 0.000 0.236 40 D C 1.578 177.995 176.300 0.194 0.000 1.163 40 D CA 1.997 56.086 54.000 0.149 0.000 0.801 40 D CB -1.022 39.859 40.800 0.135 0.000 0.975 40 D HN 1.829 nan 8.370 nan 0.000 0.413 41 A N 1.993 124.945 122.820 0.221 0.000 1.917 41 A HA -0.205 4.106 4.320 -0.015 0.000 0.219 41 A C 2.097 179.849 177.584 0.280 0.000 1.182 41 A CA 1.823 54.033 52.037 0.289 0.000 0.633 41 A CB -0.696 18.488 19.000 0.306 0.000 0.819 41 A HN 0.563 nan 8.150 nan 0.000 0.448 42 F N 0.510 120.541 119.950 0.135 0.000 2.091 42 F HA -0.217 4.300 4.527 -0.017 0.000 0.299 42 F C 2.309 178.165 175.800 0.093 0.000 1.103 42 F CA 2.233 60.312 58.000 0.131 0.000 1.228 42 F CB -0.296 38.750 39.000 0.077 0.000 0.984 42 F HN 0.046 nan 8.300 nan 0.000 0.477 43 V N 0.069 120.087 119.914 0.174 0.000 2.379 43 V HA -0.243 3.868 4.120 -0.015 0.000 0.245 43 V C 2.173 178.236 176.094 -0.051 0.000 1.044 43 V CA 2.137 64.467 62.300 0.050 0.000 1.036 43 V CB -0.565 31.334 31.823 0.127 0.000 0.664 43 V HN 0.337 nan 8.190 nan 0.000 0.453 44 E N -0.351 119.842 120.200 -0.011 0.000 2.023 44 E HA -0.269 4.072 4.350 -0.015 0.000 0.196 44 E C 2.064 178.466 176.600 -0.330 0.000 1.003 44 E CA 1.818 58.180 56.400 -0.063 0.000 0.809 44 E CB -0.330 29.420 29.700 0.083 0.000 0.755 44 E HN 0.613 nan 8.360 nan 0.000 0.449 45 F N 1.753 121.231 119.950 -0.788 0.000 2.154 45 F HA -0.287 4.231 4.527 -0.015 0.000 0.301 45 F C 2.086 177.646 175.800 -0.400 0.000 1.087 45 F CA 1.089 58.545 58.000 -0.906 0.000 1.274 45 F CB 0.238 38.918 39.000 -0.534 0.000 1.009 45 F HN -0.125 nan 8.300 nan 0.000 0.485 46 K N 0.527 120.632 120.400 -0.491 0.000 2.062 46 K HA -0.131 4.180 4.320 -0.015 0.000 0.205 46 K C 1.630 178.027 176.600 -0.338 0.000 1.051 46 K CA 1.645 57.622 56.287 -0.517 0.000 0.941 46 K CB -0.864 31.352 32.500 -0.473 0.000 0.719 46 K HN 0.473 nan 8.250 nan 0.000 0.440 47 N N -0.040 118.532 118.700 -0.213 0.000 2.270 47 N HA -0.119 4.612 4.740 -0.015 0.000 0.181 47 N C 1.739 177.180 175.510 -0.116 0.000 1.016 47 N CA 0.474 53.449 53.050 -0.124 0.000 0.870 47 N CB -0.149 38.312 38.487 -0.043 0.000 0.979 47 N HN 0.061 nan 8.380 nan 0.000 0.431 48 F N 2.412 122.204 119.950 -0.263 0.000 2.095 48 F HA -0.134 4.384 4.527 -0.015 0.000 0.298 48 F C 2.019 177.659 175.800 -0.266 0.000 1.104 48 F CA 1.409 59.273 58.000 -0.227 0.000 1.232 48 F CB 0.051 38.928 39.000 -0.205 0.000 0.987 48 F HN -0.171 nan 8.300 nan 0.000 0.475 49 K N 0.153 120.300 120.400 -0.422 0.000 2.209 49 K HA -0.162 4.149 4.320 -0.015 0.000 0.204 49 K C 1.952 178.324 176.600 -0.380 0.000 1.048 49 K CA 1.457 57.464 56.287 -0.467 0.000 0.940 49 K CB -0.101 32.122 32.500 -0.462 0.000 0.729 49 K HN 0.316 nan 8.250 nan 0.000 0.451 50 K N 0.621 120.835 120.400 -0.310 0.000 2.062 50 K HA -0.119 4.192 4.320 -0.015 0.000 0.205 50 K C 1.924 178.387 176.600 -0.229 0.000 1.051 50 K CA 1.227 57.379 56.287 -0.226 0.000 0.941 50 K CB 0.097 32.496 32.500 -0.167 0.000 0.719 50 K HN 0.016 nan 8.250 nan 0.000 0.440 51 E N 0.526 120.566 120.200 -0.266 0.000 2.112 51 E HA -0.009 4.332 4.350 -0.015 0.000 0.190 51 E C -0.201 176.219 176.600 -0.300 0.000 0.979 51 E CA 0.959 57.221 56.400 -0.231 0.000 0.814 51 E CB 0.314 29.911 29.700 -0.172 0.000 0.762 51 E HN -0.093 nan 8.360 nan 0.000 0.460 52 K N 0.602 120.695 120.400 -0.513 0.000 2.156 52 K HA 0.179 4.490 4.320 -0.015 0.000 0.254 52 K C -0.936 175.415 176.600 -0.415 0.000 0.950 52 K CA -0.469 55.496 56.287 -0.536 0.000 0.849 52 K CB 1.418 33.332 32.500 -0.977 0.000 1.100 52 K HN -0.180 nan 8.250 nan 0.000 0.434 53 D N 2.315 122.551 120.400 -0.273 0.000 2.522 53 D HA 0.039 4.670 4.640 -0.015 0.000 0.218 53 D C -0.757 175.434 176.300 -0.182 0.000 1.149 53 D CA -0.105 53.775 54.000 -0.201 0.000 0.981 53 D CB 0.201 40.913 40.800 -0.145 0.000 1.041 53 D HN 0.589 nan 8.370 nan 0.000 0.518 54 T N 0.770 115.212 114.554 -0.187 0.000 2.897 54 T HA 0.338 4.679 4.350 -0.015 0.000 0.294 54 T C -1.013 173.589 174.700 -0.163 0.000 1.004 54 T CA -1.163 60.873 62.100 -0.108 0.000 1.106 54 T CB 1.768 70.636 68.868 0.001 0.000 0.949 54 T HN 0.130 nan 8.240 nan 0.000 0.520 55 P HA 0.082 nan 4.420 nan 0.000 0.220 55 P C 0.360 177.217 177.300 -0.737 0.000 1.152 55 P CA 0.939 63.680 63.100 -0.598 0.000 0.812 55 P CB 0.034 31.201 31.700 -0.890 0.000 0.792 56 F N -0.792 119.192 119.950 0.057 0.000 2.775 56 F HA 0.294 4.814 4.527 -0.013 0.000 0.313 56 F C 0.365 176.227 175.800 0.104 0.000 1.121 56 F CA -0.521 57.522 58.000 0.071 0.000 1.206 56 F CB -0.086 38.961 39.000 0.078 0.000 1.052 56 F HN -0.243 nan 8.300 nan 0.000 0.524 57 E N 0.861 121.177 120.200 0.193 0.000 2.476 57 E HA -0.251 4.090 4.350 -0.015 0.000 0.251 57 E C -0.193 176.642 176.600 0.392 0.000 1.130 57 E CA 0.516 57.035 56.400 0.197 0.000 0.736 57 E CB -1.244 28.522 29.700 0.111 0.000 1.298 57 E HN 0.615 nan 8.360 nan 0.000 0.400 58 Q N -0.651 119.405 119.800 0.428 0.000 2.484 58 Q HA 0.678 5.009 4.340 -0.015 0.000 0.285 58 Q C -0.426 175.821 176.000 0.412 0.000 1.097 58 Q CA -0.822 55.250 55.803 0.448 0.000 0.802 58 Q CB 2.782 31.724 28.738 0.340 0.000 1.444 58 Q HN 0.112 nan 8.270 nan 0.000 0.429 59 V N -2.113 117.977 119.914 0.294 0.000 2.960 59 V HA 0.706 4.817 4.120 -0.015 0.000 0.315 59 V C -2.577 173.695 176.094 0.297 0.000 1.087 59 V CA -2.434 60.007 62.300 0.235 0.000 0.982 59 V CB 1.292 33.124 31.823 0.016 0.000 1.039 59 V HN 0.651 nan 8.190 nan 0.000 0.437 60 P HA 0.401 nan 4.420 nan 0.000 0.272 60 P C -1.083 176.314 177.300 0.161 0.000 1.223 60 P CA -0.015 63.158 63.100 0.121 0.000 0.784 60 P CB 0.872 32.514 31.700 -0.097 0.000 0.923 61 I N 2.660 123.353 120.570 0.205 0.000 2.498 61 I HA 0.294 4.455 4.170 -0.015 0.000 0.290 61 I C -0.197 176.102 176.117 0.304 0.000 1.032 61 I CA -0.844 60.623 61.300 0.279 0.000 1.073 61 I CB 2.005 40.260 38.000 0.425 0.000 1.251 61 I HN 0.268 nan 8.210 nan 0.000 0.426 62 L N 6.746 128.108 121.223 0.232 0.000 2.298 62 L HA 0.432 4.763 4.340 -0.015 0.000 0.284 62 L C -0.465 176.546 176.870 0.235 0.000 1.013 62 L CA -0.271 54.704 54.840 0.224 0.000 0.824 62 L CB 1.610 43.766 42.059 0.161 0.000 1.221 62 L HN 0.726 nan 8.230 nan 0.000 0.418 63 Q N 5.577 125.550 119.800 0.288 0.000 2.314 63 Q HA 0.470 4.801 4.340 -0.015 0.000 0.259 63 Q C -1.323 174.776 176.000 0.164 0.000 0.951 63 Q CA -0.527 55.424 55.803 0.247 0.000 0.909 63 Q CB 1.466 30.431 28.738 0.378 0.000 1.236 63 Q HN 0.683 nan 8.270 nan 0.000 0.444 64 I N 4.855 125.502 120.570 0.127 0.000 2.359 64 I HA 0.320 4.481 4.170 -0.015 0.000 0.284 64 I C 1.017 177.185 176.117 0.086 0.000 1.018 64 I CA -0.144 61.221 61.300 0.108 0.000 1.173 64 I CB 1.142 39.221 38.000 0.132 0.000 1.326 64 I HN 1.043 nan 8.210 nan 0.000 0.462 65 G N 5.449 114.294 108.800 0.075 0.000 2.793 65 G HA2 -0.399 3.553 3.960 -0.015 0.000 0.334 65 G HA3 -0.399 3.553 3.960 -0.015 0.000 0.334 65 G C 0.602 175.540 174.900 0.064 0.000 1.186 65 G CA 1.048 46.185 45.100 0.061 0.000 0.960 65 G HN 0.587 nan 8.290 nan 0.000 0.562 66 D N 0.300 120.730 120.400 0.050 0.000 2.407 66 D HA 0.338 4.969 4.640 -0.015 0.000 0.208 66 D C 1.066 177.387 176.300 0.033 0.000 1.083 66 D CA -0.190 53.833 54.000 0.038 0.000 0.844 66 D CB 0.193 41.006 40.800 0.022 0.000 0.967 66 D HN 0.312 nan 8.370 nan 0.000 0.506 67 L N 1.874 123.121 121.223 0.040 0.000 2.361 67 L HA 0.165 4.496 4.340 -0.015 0.000 0.278 67 L C -0.386 176.506 176.870 0.037 0.000 1.113 67 L CA -0.293 54.560 54.840 0.022 0.000 0.849 67 L CB 0.682 42.751 42.059 0.016 0.000 1.155 67 L HN -0.087 nan 8.230 nan 0.000 0.452 68 I N 6.397 126.976 120.570 0.014 0.000 2.325 68 I HA 0.269 4.430 4.170 -0.015 0.000 0.291 68 I C 0.029 176.151 176.117 0.009 0.000 1.019 68 I CA -0.189 61.130 61.300 0.032 0.000 1.302 68 I CB 0.961 38.960 38.000 -0.001 0.000 1.401 68 I HN 0.429 nan 8.210 nan 0.000 0.485 69 L N 5.962 127.209 121.223 0.040 0.000 2.333 69 L HA 0.779 5.110 4.340 -0.015 0.000 0.280 69 L C 0.157 177.069 176.870 0.070 0.000 1.004 69 L CA -0.533 54.309 54.840 0.004 0.000 0.820 69 L CB 1.793 43.822 42.059 -0.050 0.000 1.247 69 L HN 0.669 nan 8.230 nan 0.000 0.416 70 A N 2.755 125.620 122.820 0.076 0.000 2.346 70 A HA 0.805 5.116 4.320 -0.015 0.000 0.313 70 A C -1.054 176.616 177.584 0.144 0.000 1.140 70 A CA -0.412 51.711 52.037 0.143 0.000 0.826 70 A CB 1.538 20.653 19.000 0.192 0.000 1.332 70 A HN 0.673 nan 8.150 nan 0.000 0.457 71 Q N -0.171 119.726 119.800 0.161 0.000 2.334 71 Q HA -0.131 4.200 4.340 -0.015 0.000 0.295 71 Q C 0.970 177.013 176.000 0.072 0.000 1.179 71 Q CA 0.749 56.623 55.803 0.118 0.000 0.704 71 Q CB -1.909 26.903 28.738 0.122 0.000 0.828 71 Q HN 1.490 nan 8.270 nan 0.000 0.317 72 S N 1.015 116.746 115.700 0.051 0.000 2.374 72 S HA -0.284 4.177 4.470 -0.015 0.000 0.227 72 S C 1.420 176.058 174.600 0.064 0.000 1.037 72 S CA 1.580 59.791 58.200 0.018 0.000 1.024 72 S CB 0.014 63.205 63.200 -0.015 0.000 0.861 72 S HN 0.636 nan 8.310 nan 0.000 0.456 73 Q N 1.251 121.126 119.800 0.125 0.000 2.050 73 Q HA -0.048 4.283 4.340 -0.015 0.000 0.202 73 Q C 2.722 178.799 176.000 0.129 0.000 0.980 73 Q CA 1.569 57.521 55.803 0.249 0.000 0.840 73 Q CB -0.599 28.261 28.738 0.203 0.000 0.898 73 Q HN 0.772 nan 8.270 nan 0.000 0.424 74 A N 0.831 123.700 122.820 0.082 0.000 1.933 74 A HA -0.161 4.150 4.320 -0.015 0.000 0.218 74 A C 2.030 179.634 177.584 0.034 0.000 1.175 74 A CA 1.036 53.106 52.037 0.056 0.000 0.628 74 A CB -0.594 18.441 19.000 0.058 0.000 0.814 74 A HN 0.291 nan 8.150 nan 0.000 0.444 75 I N -0.627 119.953 120.570 0.017 0.000 2.179 75 I HA -0.213 3.948 4.170 -0.015 0.000 0.242 75 I C 2.372 178.465 176.117 -0.039 0.000 1.088 75 I CA 1.107 62.414 61.300 0.012 0.000 1.357 75 I CB -0.342 37.651 38.000 -0.012 0.000 1.051 75 I HN 0.153 nan 8.210 nan 0.000 0.409 76 V N 0.854 120.682 119.914 -0.143 0.000 2.287 76 V HA -0.312 3.799 4.120 -0.015 0.000 0.248 76 V C 2.575 178.396 176.094 -0.456 0.000 1.053 76 V CA 1.975 64.078 62.300 -0.330 0.000 1.027 76 V CB -0.746 30.821 31.823 -0.426 0.000 0.646 76 V HN 0.374 nan 8.190 nan 0.000 0.447 77 R N -1.526 118.742 120.500 -0.386 0.000 2.092 77 R HA -0.160 4.171 4.340 -0.015 0.000 0.231 77 R C 2.320 178.523 176.300 -0.162 0.000 1.119 77 R CA 1.884 57.741 56.100 -0.405 0.000 0.970 77 R CB -0.476 29.710 30.300 -0.189 0.000 0.864 77 R HN 0.674 nan 8.270 nan 0.000 0.440 78 Y N 1.228 121.436 120.300 -0.153 0.000 2.114 78 Y HA -0.255 4.286 4.550 -0.015 0.000 0.284 78 Y C 1.924 177.791 175.900 -0.055 0.000 1.143 78 Y CA 1.324 59.377 58.100 -0.078 0.000 1.135 78 Y CB -0.189 38.250 38.460 -0.035 0.000 0.980 78 Y HN -0.099 nan 8.280 nan 0.000 0.499 79 L N 0.102 121.325 121.223 0.001 0.000 2.043 79 L HA -0.268 4.063 4.340 -0.015 0.000 0.212 79 L C 2.561 179.436 176.870 0.008 0.000 1.075 79 L CA 2.159 57.012 54.840 0.021 0.000 0.752 79 L CB -1.326 40.726 42.059 -0.013 0.000 0.891 79 L HN 0.225 nan 8.230 nan 0.000 0.432 80 S N -1.088 114.535 115.700 -0.128 0.000 2.402 80 S HA -0.149 4.312 4.470 -0.015 0.000 0.229 80 S C 1.878 176.449 174.600 -0.050 0.000 1.021 80 S CA 0.988 59.140 58.200 -0.080 0.000 0.974 80 S CB -0.096 62.977 63.200 -0.212 0.000 0.800 80 S HN 0.437 nan 8.310 nan 0.000 0.484 81 K N 1.359 121.682 120.400 -0.127 0.000 2.031 81 K HA 0.033 4.344 4.320 -0.015 0.000 0.205 81 K C 2.173 178.657 176.600 -0.193 0.000 1.049 81 K CA 0.885 57.098 56.287 -0.123 0.000 0.939 81 K CB -0.098 32.327 32.500 -0.125 0.000 0.717 81 K HN 0.176 nan 8.250 nan 0.000 0.438 82 K N 0.036 120.226 120.400 -0.350 0.000 2.063 82 K HA -0.149 4.162 4.320 -0.015 0.000 0.208 82 K C 1.239 177.510 176.600 -0.549 0.000 1.048 82 K CA 1.513 57.479 56.287 -0.534 0.000 0.928 82 K CB -0.023 31.984 32.500 -0.821 0.000 0.713 82 K HN 0.222 nan 8.250 nan 0.000 0.442 83 Y N 0.634 120.876 120.300 -0.098 0.000 2.571 83 Y HA 0.155 4.696 4.550 -0.015 0.000 0.275 83 Y C -0.243 175.655 175.900 -0.004 0.000 1.179 83 Y CA -0.605 57.474 58.100 -0.034 0.000 1.242 83 Y CB 0.158 38.615 38.460 -0.006 0.000 1.126 83 Y HN 0.069 nan 8.280 nan 0.000 0.524 84 N N 1.135 119.873 118.700 0.064 0.000 2.756 84 N HA -0.199 4.532 4.740 -0.015 0.000 0.248 84 N C -0.260 175.299 175.510 0.082 0.000 1.062 84 N CA 1.325 54.408 53.050 0.054 0.000 0.696 84 N CB -1.894 36.619 38.487 0.042 0.000 0.946 84 N HN 0.719 nan 8.380 nan 0.000 0.548 85 I N -3.593 117.033 120.570 0.093 0.000 3.426 85 I HA 0.331 4.493 4.170 -0.015 0.000 0.329 85 I C 1.177 177.380 176.117 0.144 0.000 1.553 85 I CA -0.727 60.624 61.300 0.085 0.000 1.019 85 I CB 0.149 38.190 38.000 0.068 0.000 1.376 85 I HN 0.199 nan 8.210 nan 0.000 0.525 86 C N -0.621 118.757 119.300 0.131 0.000 3.000 86 C HA 0.833 5.284 4.460 -0.015 0.000 0.286 86 C C 1.053 176.114 174.990 0.117 0.000 1.343 86 C CA 0.003 59.140 59.018 0.198 0.000 1.742 86 C CB -1.220 26.610 27.740 0.150 0.000 2.200 86 C HN 0.966 nan 8.230 nan 0.000 0.621 87 G N 0.929 109.768 108.800 0.065 0.000 2.663 87 G HA2 -0.031 3.920 3.960 -0.015 0.000 0.686 87 G HA3 -0.031 3.920 3.960 -0.015 0.000 0.686 87 G C -0.265 174.657 174.900 0.037 0.000 1.288 87 G CA 0.218 45.346 45.100 0.047 0.000 0.836 87 G HN 0.312 nan 8.290 nan 0.000 0.584 88 E N -0.700 119.519 120.200 0.032 0.000 2.473 88 E HA 0.385 4.726 4.350 -0.015 0.000 0.204 88 E C 1.277 177.894 176.600 0.028 0.000 0.994 88 E CA 1.110 57.523 56.400 0.022 0.000 0.945 88 E CB 0.488 30.195 29.700 0.012 0.000 0.990 88 E HN 1.066 nan 8.360 nan 0.000 0.493 89 S N -1.756 113.968 115.700 0.041 0.000 2.661 89 S HA 0.340 4.801 4.470 -0.015 0.000 0.285 89 S C 0.590 175.214 174.600 0.040 0.000 1.138 89 S CA -0.814 57.408 58.200 0.037 0.000 0.855 89 S CB 1.319 64.544 63.200 0.041 0.000 1.136 89 S HN -0.002 nan 8.310 nan 0.000 0.484 90 E N -0.224 119.991 120.200 0.025 0.000 2.153 90 E HA -0.110 4.232 4.350 -0.015 0.000 0.194 90 E C 1.570 178.179 176.600 0.014 0.000 0.988 90 E CA 0.971 57.384 56.400 0.023 0.000 0.811 90 E CB -0.263 29.439 29.700 0.004 0.000 0.746 90 E HN 0.482 nan 8.360 nan 0.000 0.466 91 L N 1.547 122.757 121.223 -0.021 0.000 2.023 91 L HA -0.129 4.202 4.340 -0.015 0.000 0.205 91 L C 1.590 178.394 176.870 -0.110 0.000 1.073 91 L CA 1.804 56.570 54.840 -0.122 0.000 0.745 91 L CB -0.443 41.567 42.059 -0.082 0.000 0.900 91 L HN 0.047 nan 8.230 nan 0.000 0.435 92 N N -0.885 117.859 118.700 0.072 0.000 2.166 92 N HA -0.250 4.481 4.740 -0.015 0.000 0.186 92 N C 1.703 177.291 175.510 0.131 0.000 1.019 92 N CA 1.122 54.282 53.050 0.182 0.000 0.856 92 N CB -0.070 38.513 38.487 0.159 0.000 0.993 92 N HN 0.484 nan 8.380 nan 0.000 0.426 93 E N 0.713 120.973 120.200 0.100 0.000 2.085 93 E HA -0.239 4.102 4.350 -0.015 0.000 0.194 93 E C 1.766 178.436 176.600 0.117 0.000 0.994 93 E CA 0.966 57.434 56.400 0.114 0.000 0.801 93 E CB -0.110 29.654 29.700 0.107 0.000 0.743 93 E HN 0.353 nan 8.360 nan 0.000 0.453 94 F N 0.193 120.119 119.950 -0.040 0.000 2.102 94 F HA -0.230 4.288 4.527 -0.015 0.000 0.298 94 F C 1.711 177.512 175.800 0.003 0.000 1.105 94 F CA 1.471 59.431 58.000 -0.066 0.000 1.239 94 F CB -0.454 38.418 39.000 -0.214 0.000 0.991 94 F HN 0.062 nan 8.300 nan 0.000 0.474 95 Y N 0.729 121.015 120.300 -0.023 0.000 2.181 95 Y HA -0.107 4.434 4.550 -0.016 0.000 0.288 95 Y C 2.712 178.509 175.900 -0.172 0.000 1.146 95 Y CA 0.873 58.901 58.100 -0.120 0.000 1.164 95 Y CB -1.608 36.906 38.460 0.090 0.000 0.982 95 Y HN 0.191 nan 8.280 nan 0.000 0.515 96 A N -0.140 122.696 122.820 0.027 0.000 1.908 96 A HA -0.242 4.069 4.320 -0.015 0.000 0.218 96 A C 2.150 179.619 177.584 -0.192 0.000 1.181 96 A CA 2.042 53.975 52.037 -0.172 0.000 0.627 96 A CB -0.854 17.985 19.000 -0.269 0.000 0.818 96 A HN 0.426 nan 8.150 nan 0.000 0.445 97 D N -0.572 119.798 120.400 -0.050 0.000 2.084 97 D HA -0.198 4.433 4.640 -0.015 0.000 0.194 97 D C 1.986 178.274 176.300 -0.020 0.000 0.990 97 D CA 1.755 55.810 54.000 0.091 0.000 0.826 97 D CB -0.365 40.463 40.800 0.047 0.000 0.971 97 D HN 0.429 nan 8.370 nan 0.000 0.453 98 M N -0.057 119.355 119.600 -0.314 0.000 2.106 98 M HA -0.214 4.257 4.480 -0.015 0.000 0.259 98 M C 2.189 178.473 176.300 -0.027 0.000 1.068 98 M CA 1.478 56.620 55.300 -0.264 0.000 1.100 98 M CB -0.143 32.156 32.600 -0.501 0.000 1.351 98 M HN 0.046 nan 8.290 nan 0.000 0.404 99 I N -0.484 120.089 120.570 0.005 0.000 2.252 99 I HA -0.269 3.892 4.170 -0.015 0.000 0.245 99 I C 2.235 178.450 176.117 0.163 0.000 1.102 99 I CA 0.887 62.244 61.300 0.094 0.000 1.385 99 I CB -0.528 37.459 38.000 -0.021 0.000 1.064 99 I HN 0.295 nan 8.210 nan 0.000 0.414 100 F N 1.470 121.392 119.950 -0.048 0.000 2.126 100 F HA -0.271 4.248 4.527 -0.013 0.000 0.299 100 F C 2.472 178.321 175.800 0.082 0.000 1.096 100 F CA 1.158 59.174 58.000 0.027 0.000 1.255 100 F CB -0.708 38.381 39.000 0.148 0.000 0.997 100 F HN 0.118 nan 8.300 nan 0.000 0.479 101 C N 0.273 119.564 119.300 -0.016 0.000 2.440 101 C HA -0.012 4.440 4.460 -0.015 0.000 0.278 101 C C 3.113 178.103 174.990 0.000 0.000 1.295 101 C CA 1.015 59.968 59.018 -0.108 0.000 1.738 101 C CB -1.885 25.836 27.740 -0.031 0.000 1.987 101 C HN 0.667 nan 8.230 nan 0.000 0.492 102 G N 0.537 109.425 108.800 0.148 0.000 2.421 102 G HA2 -0.163 3.788 3.960 -0.015 0.000 0.216 102 G HA3 -0.163 3.788 3.960 -0.015 0.000 0.216 102 G C 1.691 176.782 174.900 0.318 0.000 1.171 102 G CA 1.262 46.565 45.100 0.338 0.000 0.775 102 G HN 0.379 nan 8.290 nan 0.000 0.543 103 V N 0.690 120.800 119.914 0.327 0.000 2.332 103 V HA -0.236 3.875 4.120 -0.015 0.000 0.248 103 V C 3.050 179.172 176.094 0.048 0.000 1.055 103 V CA 2.041 64.464 62.300 0.206 0.000 1.038 103 V CB -0.426 31.473 31.823 0.128 0.000 0.651 103 V HN 0.338 nan 8.190 nan 0.000 0.450 104 Q N -0.417 119.332 119.800 -0.085 0.000 2.135 104 Q HA -0.217 4.114 4.340 -0.015 0.000 0.204 104 Q C 2.045 177.999 176.000 -0.077 0.000 0.981 104 Q CA 1.722 57.453 55.803 -0.119 0.000 0.856 104 Q CB -0.618 27.962 28.738 -0.263 0.000 0.902 104 Q HN 0.661 nan 8.270 nan 0.000 0.425 105 D N 0.658 120.961 120.400 -0.161 0.000 2.087 105 D HA -0.138 4.493 4.640 -0.015 0.000 0.192 105 D C 2.115 178.184 176.300 -0.384 0.000 0.993 105 D CA 1.295 55.124 54.000 -0.284 0.000 0.828 105 D CB -0.308 40.259 40.800 -0.389 0.000 0.968 105 D HN 0.374 nan 8.370 nan 0.000 0.448 106 I N -0.417 119.789 120.570 -0.607 0.000 2.546 106 I HA -0.158 4.003 4.170 -0.015 0.000 0.255 106 I C 2.407 178.506 176.117 -0.030 0.000 1.163 106 I CA 0.852 61.890 61.300 -0.437 0.000 1.457 106 I CB -0.521 37.259 38.000 -0.367 0.000 1.092 106 I HN -0.006 nan 8.210 nan 0.000 0.434 107 H N 0.989 120.023 119.070 -0.061 0.000 2.389 107 H HA -0.208 4.338 4.556 -0.017 0.000 0.299 107 H C 2.113 177.489 175.328 0.081 0.000 1.081 107 H CA 1.839 57.895 56.048 0.013 0.000 1.345 107 H CB -0.339 29.412 29.762 -0.017 0.000 1.393 107 H HN 0.473 nan 8.280 nan 0.000 0.520 108 Y N 1.828 122.180 120.300 0.086 0.000 2.097 108 Y HA -0.260 4.278 4.550 -0.020 0.000 0.282 108 Y C 2.490 178.383 175.900 -0.012 0.000 1.152 108 Y CA 2.243 60.346 58.100 0.005 0.000 1.136 108 Y CB -0.022 38.408 38.460 -0.049 0.000 0.975 108 Y HN 0.068 nan 8.280 nan 0.000 0.498 109 K N -0.580 119.838 120.400 0.030 0.000 2.057 109 K HA -0.214 4.097 4.320 -0.015 0.000 0.207 109 K C 2.020 178.449 176.600 -0.285 0.000 1.049 109 K CA 1.786 58.025 56.287 -0.079 0.000 0.931 109 K CB -0.649 31.933 32.500 0.138 0.000 0.714 109 K HN 0.406 nan 8.250 nan 0.000 0.440 110 F N 2.947 122.712 119.950 -0.308 0.000 2.095 110 F HA -0.245 4.277 4.527 -0.008 0.000 0.298 110 F C 1.729 177.284 175.800 -0.408 0.000 1.104 110 F CA 1.501 59.166 58.000 -0.558 0.000 1.232 110 F CB -0.202 38.676 39.000 -0.205 0.000 0.987 110 F HN 0.017 nan 8.300 nan 0.000 0.475 111 N N 0.909 119.469 118.700 -0.232 0.000 2.120 111 N HA -0.195 4.536 4.740 -0.015 0.000 0.188 111 N C 1.359 176.559 175.510 -0.516 0.000 1.024 111 N CA 1.576 54.428 53.050 -0.330 0.000 0.852 111 N CB -0.883 37.526 38.487 -0.130 0.000 1.003 111 N HN 0.345 nan 8.380 nan 0.000 0.424 112 N N -0.437 117.947 118.700 -0.526 0.000 2.364 112 N HA -0.086 4.645 4.740 -0.015 0.000 0.183 112 N C 1.699 176.974 175.510 -0.391 0.000 1.022 112 N CA 1.366 54.139 53.050 -0.462 0.000 0.883 112 N CB -0.152 38.050 38.487 -0.475 0.000 0.965 112 N HN 0.502 nan 8.380 nan 0.000 0.438 113 T N -3.431 110.809 114.554 -0.523 0.000 3.018 113 T HA 0.098 4.439 4.350 -0.015 0.000 0.246 113 T C 1.609 176.062 174.700 -0.412 0.000 1.026 113 T CA 0.257 62.101 62.100 -0.427 0.000 1.081 113 T CB -0.329 68.248 68.868 -0.485 0.000 0.970 113 T HN 0.009 nan 8.240 nan 0.000 0.475 114 N N 1.088 119.392 118.700 -0.661 0.000 2.084 114 N HA -0.001 4.730 4.740 -0.015 0.000 0.190 114 N C 1.814 177.121 175.510 -0.339 0.000 1.030 114 N CA 1.553 54.277 53.050 -0.543 0.000 0.849 114 N CB -0.563 37.340 38.487 -0.974 0.000 1.012 114 N HN 0.414 nan 8.380 nan 0.000 0.423 115 L N -1.264 119.715 121.223 -0.408 0.000 2.095 115 L HA 0.162 4.493 4.340 -0.015 0.000 0.204 115 L C 1.565 178.350 176.870 -0.141 0.000 1.080 115 L CA 1.095 55.733 54.840 -0.336 0.000 0.759 115 L CB -0.221 41.521 42.059 -0.528 0.000 0.914 115 L HN 0.216 nan 8.230 nan 0.000 0.439 116 F N -0.601 119.256 119.950 -0.154 0.000 2.743 116 F HA 0.022 4.545 4.527 -0.008 0.000 0.297 116 F C 0.859 176.605 175.800 -0.089 0.000 1.131 116 F CA -0.441 57.490 58.000 -0.114 0.000 1.426 116 F CB 0.373 39.300 39.000 -0.121 0.000 1.116 116 F HN -0.049 nan 8.300 nan 0.000 0.583 117 K N 0.554 121.000 120.400 0.076 0.000 3.274 117 K HA -0.334 3.977 4.320 -0.015 0.000 0.300 117 K C 1.058 177.681 176.600 0.037 0.000 1.230 117 K CA 0.952 57.265 56.287 0.044 0.000 0.884 117 K CB -1.874 30.658 32.500 0.055 0.000 1.242 117 K HN 0.381 nan 8.250 nan 0.000 0.467 118 Q N 1.635 121.462 119.800 0.046 0.000 2.045 118 Q HA -0.169 4.163 4.340 -0.015 0.000 0.215 118 Q C 0.402 176.412 176.000 0.016 0.000 1.026 118 Q CA 2.493 58.313 55.803 0.030 0.000 0.885 118 Q CB -0.026 28.730 28.738 0.030 0.000 0.984 118 Q HN 0.512 nan 8.270 nan 0.000 0.414 119 N N -0.323 118.385 118.700 0.012 0.000 2.610 119 N HA 0.061 4.792 4.740 -0.015 0.000 0.307 119 N C -0.343 175.205 175.510 0.063 0.000 1.813 119 N CA 0.160 53.232 53.050 0.036 0.000 0.901 119 N CB 0.625 39.139 38.487 0.045 0.000 1.354 119 N HN 0.417 nan 8.380 nan 0.000 0.491 120 E N 0.661 120.891 120.200 0.051 0.000 2.077 120 E HA -0.131 4.210 4.350 -0.015 0.000 0.193 120 E C 0.918 177.572 176.600 0.090 0.000 0.989 120 E CA 1.506 57.950 56.400 0.073 0.000 0.800 120 E CB 0.326 30.074 29.700 0.080 0.000 0.746 120 E HN 0.100 nan 8.360 nan 0.000 0.452 121 T N -0.138 114.454 114.554 0.064 0.000 2.788 121 T HA -0.122 4.220 4.350 -0.015 0.000 0.268 121 T C 1.814 176.542 174.700 0.046 0.000 1.044 121 T CA 1.672 63.800 62.100 0.045 0.000 1.139 121 T CB -0.359 68.530 68.868 0.036 0.000 0.867 121 T HN 0.243 nan 8.240 nan 0.000 0.454 122 T N 1.571 116.166 114.554 0.068 0.000 2.770 122 T HA 0.017 4.358 4.350 -0.015 0.000 0.263 122 T C 1.537 176.288 174.700 0.084 0.000 1.039 122 T CA 0.841 62.981 62.100 0.067 0.000 1.142 122 T CB -0.504 68.410 68.868 0.077 0.000 0.868 122 T HN 0.400 nan 8.240 nan 0.000 0.435 123 F N 1.740 121.673 119.950 -0.029 0.000 2.091 123 F HA -0.101 4.418 4.527 -0.014 0.000 0.299 123 F C 1.848 177.606 175.800 -0.070 0.000 1.103 123 F CA 1.398 59.371 58.000 -0.044 0.000 1.228 123 F CB -0.318 38.636 39.000 -0.076 0.000 0.984 123 F HN 0.040 nan 8.300 nan 0.000 0.477 124 L N -0.209 120.955 121.223 -0.099 0.000 2.291 124 L HA -0.120 4.211 4.340 -0.015 0.000 0.214 124 L C 1.426 178.208 176.870 -0.146 0.000 1.120 124 L CA 1.058 55.765 54.840 -0.222 0.000 0.799 124 L CB -0.581 41.385 42.059 -0.156 0.000 0.925 124 L HN 0.176 nan 8.230 nan 0.000 0.446 125 N N -1.192 117.459 118.700 -0.082 0.000 2.388 125 N HA -0.082 4.649 4.740 -0.015 0.000 0.176 125 N C 1.491 176.973 175.510 -0.046 0.000 1.062 125 N CA 0.330 53.352 53.050 -0.046 0.000 0.895 125 N CB 0.516 38.994 38.487 -0.015 0.000 1.018 125 N HN 0.235 nan 8.380 nan 0.000 0.456 126 E N -0.353 119.811 120.200 -0.060 0.000 3.441 126 E HA 0.110 4.451 4.350 -0.015 0.000 0.195 126 E C 0.686 177.258 176.600 -0.048 0.000 1.172 126 E CA 0.441 56.821 56.400 -0.033 0.000 1.457 126 E CB -0.194 29.511 29.700 0.008 0.000 1.388 126 E HN -0.072 nan 8.360 nan 0.000 0.551 127 D N 1.163 121.530 120.400 -0.056 0.000 2.097 127 D HA -0.127 4.504 4.640 -0.015 0.000 0.195 127 D C 2.006 178.249 176.300 -0.094 0.000 0.989 127 D CA 0.969 54.976 54.000 0.012 0.000 0.827 127 D CB -0.089 40.748 40.800 0.062 0.000 0.966 127 D HN 0.192 nan 8.370 nan 0.000 0.456 128 L N 1.062 121.992 121.223 -0.488 0.000 2.005 128 L HA -0.081 4.250 4.340 -0.015 0.000 0.207 128 L C -0.726 176.038 176.870 -0.176 0.000 1.072 128 L CA 1.344 55.885 54.840 -0.497 0.000 0.744 128 L CB -1.322 40.238 42.059 -0.832 0.000 0.895 128 L HN 0.020 nan 8.230 nan 0.000 0.433 129 P HA -0.203 nan 4.420 nan 0.000 0.218 129 P C 1.326 178.588 177.300 -0.063 0.000 1.149 129 P CA 1.405 64.552 63.100 0.078 0.000 0.817 129 P CB -0.159 31.631 31.700 0.151 0.000 0.785 130 K N -0.617 119.671 120.400 -0.186 0.000 2.002 130 K HA -0.152 4.159 4.320 -0.015 0.000 0.209 130 K C 2.078 178.107 176.600 -0.952 0.000 1.048 130 K CA 1.552 57.542 56.287 -0.495 0.000 0.930 130 K CB -0.541 31.720 32.500 -0.399 0.000 0.714 130 K HN 0.065 nan 8.250 nan 0.000 0.438 131 W N 1.070 122.031 121.300 -0.565 0.000 2.388 131 W HA -0.062 4.590 4.660 -0.013 0.000 0.294 131 W C 2.457 178.833 176.519 -0.238 0.000 1.212 131 W CA 1.056 58.172 57.345 -0.382 0.000 1.271 131 W CB -0.253 29.169 29.460 -0.063 0.000 1.126 131 W HN 0.076 nan 8.180 nan 0.000 0.535 132 S N -0.255 115.390 115.700 -0.093 0.000 2.402 132 S HA -0.101 4.360 4.470 -0.015 0.000 0.229 132 S C 2.087 176.380 174.600 -0.513 0.000 1.021 132 S CA 1.318 59.284 58.200 -0.391 0.000 0.974 132 S CB -0.944 61.536 63.200 -1.201 0.000 0.800 132 S HN 0.426 nan 8.310 nan 0.000 0.484 133 G N 0.455 109.037 108.800 -0.363 0.000 2.408 133 G HA2 -0.178 3.773 3.960 -0.015 0.000 0.217 133 G HA3 -0.178 3.773 3.960 -0.015 0.000 0.217 133 G C 1.089 175.968 174.900 -0.034 0.000 1.150 133 G CA 0.587 45.661 45.100 -0.044 0.000 0.776 133 G HN 0.445 nan 8.290 nan 0.000 0.542 134 Y N 0.334 120.508 120.300 -0.210 0.000 2.128 134 Y HA 0.008 4.548 4.550 -0.016 0.000 0.284 134 Y C 2.541 178.324 175.900 -0.194 0.000 1.154 134 Y CA 0.375 58.283 58.100 -0.320 0.000 1.149 134 Y CB -1.139 36.931 38.460 -0.649 0.000 0.976 134 Y HN 0.246 nan 8.280 nan 0.000 0.505 135 F N -0.064 120.008 119.950 0.202 0.000 2.234 135 F HA -0.163 4.354 4.527 -0.016 0.000 0.299 135 F C 2.404 178.319 175.800 0.191 0.000 1.087 135 F CA 1.197 59.340 58.000 0.238 0.000 1.340 135 F CB -0.224 38.902 39.000 0.211 0.000 1.031 135 F HN 0.028 nan 8.300 nan 0.000 0.500 136 E N 1.295 121.639 120.200 0.240 0.000 2.077 136 E HA -0.246 4.095 4.350 -0.015 0.000 0.193 136 E C 2.097 178.779 176.600 0.137 0.000 0.989 136 E CA 1.517 58.016 56.400 0.166 0.000 0.800 136 E CB -0.208 29.633 29.700 0.234 0.000 0.746 136 E HN 0.244 nan 8.360 nan 0.000 0.452 137 K N -0.148 120.333 120.400 0.134 0.000 2.097 137 K HA -0.099 4.212 4.320 -0.015 0.000 0.205 137 K C 2.154 178.807 176.600 0.087 0.000 1.050 137 K CA 1.098 57.440 56.287 0.092 0.000 0.938 137 K CB -0.125 32.422 32.500 0.078 0.000 0.718 137 K HN 0.205 nan 8.250 nan 0.000 0.442 138 L N 0.958 122.268 121.223 0.145 0.000 2.017 138 L HA -0.196 4.135 4.340 -0.015 0.000 0.208 138 L C 2.472 179.405 176.870 0.104 0.000 1.073 138 L CA 1.022 55.962 54.840 0.167 0.000 0.745 138 L CB -0.400 41.868 42.059 0.349 0.000 0.894 138 L HN 0.222 nan 8.230 nan 0.000 0.432 139 L N -0.061 121.170 121.223 0.014 0.000 2.012 139 L HA -0.286 4.045 4.340 -0.015 0.000 0.210 139 L C 2.750 179.636 176.870 0.026 0.000 1.073 139 L CA 1.538 56.258 54.840 -0.199 0.000 0.748 139 L CB -0.447 41.433 42.059 -0.298 0.000 0.891 139 L HN 0.292 nan 8.230 nan 0.000 0.431 140 K N 0.525 120.972 120.400 0.079 0.000 2.063 140 K HA -0.227 4.084 4.320 -0.015 0.000 0.208 140 K C 2.067 178.713 176.600 0.077 0.000 1.048 140 K CA 1.546 57.889 56.287 0.094 0.000 0.928 140 K CB 0.035 32.558 32.500 0.039 0.000 0.713 140 K HN 0.190 nan 8.250 nan 0.000 0.442 141 K N -0.029 120.394 120.400 0.039 0.000 2.280 141 K HA -0.131 4.180 4.320 -0.015 0.000 0.202 141 K C 1.125 177.732 176.600 0.012 0.000 1.047 141 K CA 1.157 57.452 56.287 0.014 0.000 0.942 141 K CB -0.073 32.416 32.500 -0.019 0.000 0.739 141 K HN 0.110 nan 8.250 nan 0.000 0.457 142 N N 0.078 118.785 118.700 0.013 0.000 2.321 142 N HA -0.026 4.705 4.740 -0.015 0.000 0.242 142 N C 0.820 176.315 175.510 -0.025 0.000 1.141 142 N CA 0.025 53.072 53.050 -0.004 0.000 0.864 142 N CB 0.168 38.648 38.487 -0.011 0.000 1.100 142 N HN 0.176 nan 8.380 nan 0.000 0.510 143 H N -1.098 117.945 119.070 -0.046 0.000 2.403 143 H HA 0.031 4.577 4.556 -0.015 0.000 0.298 143 H C 0.748 176.025 175.328 -0.085 0.000 1.059 143 H CA 1.139 57.147 56.048 -0.067 0.000 1.363 143 H CB 0.297 30.031 29.762 -0.047 0.000 1.410 143 H HN 0.162 nan 8.280 nan 0.000 0.528 144 T N 1.127 115.710 114.554 0.047 0.000 3.272 144 T HA 0.002 4.343 4.350 -0.015 0.000 0.250 144 T C 0.298 174.973 174.700 -0.042 0.000 1.082 144 T CA -0.339 61.763 62.100 0.003 0.000 0.968 144 T CB -0.567 68.316 68.868 0.025 0.000 1.015 144 T HN 0.216 nan 8.240 nan 0.000 0.563 145 N N 4.211 122.870 118.700 -0.069 0.000 2.895 145 N HA 0.092 4.823 4.740 -0.015 0.000 0.277 145 N C -0.799 174.646 175.510 -0.107 0.000 1.185 145 N CA 0.109 53.128 53.050 -0.052 0.000 1.106 145 N CB -0.152 38.330 38.487 -0.009 0.000 1.422 145 N HN 0.414 nan 8.380 nan 0.000 0.521 146 N N 1.313 119.940 118.700 -0.122 0.000 2.552 146 N HA -0.135 4.596 4.740 -0.015 0.000 0.276 146 N C -0.087 175.206 175.510 -0.362 0.000 1.526 146 N CA 0.111 53.049 53.050 -0.187 0.000 1.048 146 N CB -0.505 37.905 38.487 -0.130 0.000 0.866 146 N HN 0.529 nan 8.380 nan 0.000 0.477 147 N N 0.867 119.412 118.700 -0.258 0.000 2.325 147 N HA 0.006 4.737 4.740 -0.015 0.000 0.182 147 N C -0.102 175.245 175.510 -0.270 0.000 1.088 147 N CA 0.101 53.000 53.050 -0.252 0.000 0.879 147 N CB 0.167 38.613 38.487 -0.069 0.000 0.983 147 N HN 0.390 nan 8.380 nan 0.000 0.471 148 N N 2.763 121.319 118.700 -0.240 0.000 3.210 148 N HA -0.006 4.725 4.740 -0.015 0.000 0.314 148 N C -0.336 175.040 175.510 -0.224 0.000 1.291 148 N CA 0.358 53.307 53.050 -0.169 0.000 1.202 148 N CB -0.104 38.322 38.487 -0.101 0.000 1.475 148 N HN 0.090 nan 8.380 nan 0.000 0.554 149 D N -0.879 119.334 120.400 -0.312 0.000 3.077 149 D HA -0.176 4.455 4.640 -0.015 0.000 0.217 149 D C -0.459 175.482 176.300 -0.598 0.000 1.162 149 D CA 1.201 55.052 54.000 -0.247 0.000 0.943 149 D CB -0.674 40.136 40.800 0.017 0.000 1.122 149 D HN 0.339 nan 8.370 nan 0.000 0.413 150 K N 0.294 120.117 120.400 -0.960 0.000 2.234 150 K HA 0.397 4.708 4.320 -0.015 0.000 0.277 150 K C -0.601 174.921 176.600 -1.797 0.000 1.038 150 K CA -0.197 55.142 56.287 -1.579 0.000 0.888 150 K CB 0.671 32.708 32.500 -0.772 0.000 1.091 150 K HN 0.028 nan 8.250 nan 0.000 0.467 151 Y N 3.061 122.213 120.300 -1.914 0.000 2.328 151 Y HA 0.373 4.914 4.550 -0.015 0.000 0.333 151 Y C -0.821 174.685 175.900 -0.656 0.000 0.958 151 Y CA -0.772 56.765 58.100 -0.938 0.000 1.167 151 Y CB 0.971 39.164 38.460 -0.446 0.000 1.151 151 Y HN 0.435 nan 8.280 nan 0.000 0.470 152 Y N 1.780 122.066 120.300 -0.023 0.000 2.425 152 Y HA 0.333 4.874 4.550 -0.015 0.000 0.344 152 Y C 0.117 176.007 175.900 -0.016 0.000 0.969 152 Y CA -1.860 56.302 58.100 0.103 0.000 1.052 152 Y CB 0.844 39.335 38.460 0.053 0.000 1.215 152 Y HN 0.544 nan 8.280 nan 0.000 0.451 153 F N 0.332 120.418 119.950 0.227 0.000 2.259 153 F HA 0.041 4.560 4.527 -0.014 0.000 0.298 153 F C 0.464 176.311 175.800 0.078 0.000 1.088 153 F CA 0.927 58.979 58.000 0.087 0.000 1.358 153 F CB 0.272 39.289 39.000 0.029 0.000 1.040 153 F HN 0.101 nan 8.300 nan 0.000 0.505 154 V N -0.426 119.648 119.914 0.268 0.000 2.525 154 V HA 0.620 4.731 4.120 -0.015 0.000 0.299 154 V C 0.455 176.611 176.094 0.103 0.000 1.034 154 V CA -0.621 61.781 62.300 0.170 0.000 0.863 154 V CB 0.684 32.599 31.823 0.155 0.000 0.999 154 V HN 0.485 nan 8.190 nan 0.000 0.423 155 G N 5.087 113.939 108.800 0.087 0.000 2.574 155 G HA2 -0.277 3.674 3.960 -0.015 0.000 0.282 155 G HA3 -0.277 3.674 3.960 -0.015 0.000 0.282 155 G C 0.357 175.260 174.900 0.006 0.000 1.257 155 G CA 0.618 45.740 45.100 0.037 0.000 0.956 155 G HN 0.698 nan 8.290 nan 0.000 0.560 156 N N 1.871 120.522 118.700 -0.080 0.000 2.235 156 N HA 0.133 4.864 4.740 -0.015 0.000 0.231 156 N C 0.078 175.299 175.510 -0.481 0.000 1.177 156 N CA 0.008 52.995 53.050 -0.105 0.000 0.874 156 N CB 0.324 38.793 38.487 -0.029 0.000 1.097 156 N HN 0.540 nan 8.380 nan 0.000 0.518 157 N N 0.688 118.936 118.700 -0.753 0.000 2.416 157 N HA 0.249 4.981 4.740 -0.015 0.000 0.276 157 N C -1.202 173.792 175.510 -0.861 0.000 1.261 157 N CA -0.483 52.049 53.050 -0.863 0.000 0.790 157 N CB 2.558 40.856 38.487 -0.315 0.000 1.554 157 N HN -0.026 nan 8.380 nan 0.000 0.481 158 L N 1.935 122.826 121.223 -0.555 0.000 2.453 158 L HA 0.227 4.558 4.340 -0.015 0.000 0.272 158 L C 0.291 177.094 176.870 -0.112 0.000 1.182 158 L CA 0.425 55.183 54.840 -0.137 0.000 0.858 158 L CB 0.489 42.485 42.059 -0.105 0.000 1.120 158 L HN 0.708 nan 8.230 nan 0.000 0.474 159 T N 0.140 114.667 114.554 -0.045 0.000 2.907 159 T HA 0.275 4.616 4.350 -0.015 0.000 0.290 159 T C 0.625 175.272 174.700 -0.088 0.000 1.066 159 T CA -0.112 61.952 62.100 -0.059 0.000 1.012 159 T CB 0.833 69.643 68.868 -0.097 0.000 1.184 159 T HN 0.573 nan 8.240 nan 0.000 0.522 160 Y N 0.063 120.288 120.300 -0.125 0.000 2.483 160 Y HA 0.241 4.781 4.550 -0.016 0.000 0.291 160 Y C 2.294 178.097 175.900 -0.161 0.000 1.143 160 Y CA 0.520 58.505 58.100 -0.192 0.000 1.289 160 Y CB -1.075 37.210 38.460 -0.292 0.000 0.983 160 Y HN 0.701 nan 8.280 nan 0.000 0.556 161 A N 1.102 123.556 122.820 -0.610 0.000 1.898 161 A HA -0.165 4.146 4.320 -0.015 0.000 0.216 161 A C 1.934 179.437 177.584 -0.136 0.000 1.181 161 A CA 1.680 53.475 52.037 -0.403 0.000 0.620 161 A CB -0.725 18.043 19.000 -0.388 0.000 0.819 161 A HN 0.519 nan 8.150 nan 0.000 0.442 162 D N 0.275 120.721 120.400 0.076 0.000 2.104 162 D HA -0.139 4.492 4.640 -0.015 0.000 0.194 162 D C 1.952 178.422 176.300 0.284 0.000 0.994 162 D CA 1.285 55.518 54.000 0.387 0.000 0.830 162 D CB -0.301 40.761 40.800 0.438 0.000 0.959 162 D HN 0.462 nan 8.370 nan 0.000 0.452 163 L N 0.665 121.952 121.223 0.106 0.000 2.156 163 L HA -0.075 4.256 4.340 -0.015 0.000 0.208 163 L C 2.606 179.595 176.870 0.199 0.000 1.095 163 L CA 0.794 55.709 54.840 0.126 0.000 0.770 163 L CB -0.369 41.683 42.059 -0.011 0.000 0.914 163 L HN -0.046 nan 8.230 nan 0.000 0.439 164 A N -0.221 122.662 122.820 0.104 0.000 1.898 164 A HA -0.120 4.191 4.320 -0.015 0.000 0.216 164 A C 2.325 179.959 177.584 0.083 0.000 1.181 164 A CA 1.592 53.714 52.037 0.140 0.000 0.620 164 A CB -0.674 18.456 19.000 0.218 0.000 0.819 164 A HN 0.180 nan 8.150 nan 0.000 0.442 165 V N -1.078 118.827 119.914 -0.015 0.000 2.379 165 V HA -0.191 3.920 4.120 -0.015 0.000 0.245 165 V C 2.239 178.412 176.094 0.132 0.000 1.044 165 V CA 1.838 64.066 62.300 -0.122 0.000 1.036 165 V CB -0.982 30.596 31.823 -0.409 0.000 0.664 165 V HN 0.661 nan 8.190 nan 0.000 0.453 166 F N 2.342 122.399 119.950 0.178 0.000 2.043 166 F HA -0.315 4.204 4.527 -0.013 0.000 0.297 166 F C 2.355 178.215 175.800 0.100 0.000 1.121 166 F CA 2.535 60.639 58.000 0.174 0.000 1.199 166 F CB -0.511 38.559 39.000 0.117 0.000 0.968 166 F HN 0.262 nan 8.300 nan 0.000 0.478 167 N N 0.623 119.251 118.700 -0.120 0.000 2.094 167 N HA -0.240 4.491 4.740 -0.015 0.000 0.191 167 N C 1.777 177.133 175.510 -0.256 0.000 1.023 167 N CA 1.813 54.749 53.050 -0.190 0.000 0.857 167 N CB -0.540 38.017 38.487 0.116 0.000 1.013 167 N HN 0.472 nan 8.380 nan 0.000 0.426 168 L N -0.489 120.587 121.223 -0.244 0.000 1.976 168 L HA -0.094 4.237 4.340 -0.015 0.000 0.209 168 L C 1.570 178.031 176.870 -0.681 0.000 1.071 168 L CA 1.774 56.257 54.840 -0.595 0.000 0.746 168 L CB -1.132 40.610 42.059 -0.528 0.000 0.890 168 L HN 0.248 nan 8.230 nan 0.000 0.432 169 Y N -0.504 119.559 120.300 -0.395 0.000 2.561 169 Y HA -0.100 4.442 4.550 -0.013 0.000 0.291 169 Y C 2.242 177.938 175.900 -0.339 0.000 1.141 169 Y CA 1.186 59.102 58.100 -0.307 0.000 1.303 169 Y CB -0.299 38.058 38.460 -0.172 0.000 1.015 169 Y HN 0.432 nan 8.280 nan 0.000 0.547 170 D N -0.166 119.984 120.400 -0.417 0.000 2.149 170 D HA -0.189 4.442 4.640 -0.015 0.000 0.201 170 D C 1.907 178.030 176.300 -0.295 0.000 0.972 170 D CA 1.379 55.113 54.000 -0.443 0.000 0.835 170 D CB -0.038 40.284 40.800 -0.797 0.000 0.966 170 D HN 0.119 nan 8.370 nan 0.000 0.476 171 D N -0.475 119.701 120.400 -0.374 0.000 2.144 171 D HA -0.091 4.540 4.640 -0.015 0.000 0.200 171 D C 2.149 178.151 176.300 -0.496 0.000 0.978 171 D CA 0.680 54.443 54.000 -0.394 0.000 0.833 171 D CB 0.079 40.566 40.800 -0.521 0.000 0.961 171 D HN 0.352 nan 8.370 nan 0.000 0.470 172 I N 0.363 120.589 120.570 -0.572 0.000 2.339 172 I HA -0.122 4.039 4.170 -0.015 0.000 0.245 172 I C 2.406 178.550 176.117 0.044 0.000 1.096 172 I CA 0.552 61.659 61.300 -0.321 0.000 1.408 172 I CB -0.110 37.685 38.000 -0.342 0.000 1.092 172 I HN -0.082 nan 8.210 nan 0.000 0.423 173 E N 0.660 120.877 120.200 0.028 0.000 2.204 173 E HA -0.209 4.132 4.350 -0.015 0.000 0.194 173 E C 2.081 178.717 176.600 0.060 0.000 0.989 173 E CA 1.774 58.236 56.400 0.103 0.000 0.824 173 E CB 0.102 29.861 29.700 0.100 0.000 0.756 173 E HN 0.575 nan 8.360 nan 0.000 0.477 174 T N -0.466 114.089 114.554 0.002 0.000 2.701 174 T HA -0.125 4.216 4.350 -0.015 0.000 0.263 174 T C 1.718 176.397 174.700 -0.036 0.000 1.040 174 T CA 0.905 62.999 62.100 -0.009 0.000 1.147 174 T CB -0.159 68.696 68.868 -0.023 0.000 0.865 174 T HN -0.012 nan 8.240 nan 0.000 0.426 175 K N 0.981 121.327 120.400 -0.089 0.000 2.217 175 K HA 0.040 4.351 4.320 -0.015 0.000 0.202 175 K C 0.083 176.397 176.600 -0.476 0.000 1.051 175 K CA 0.855 56.952 56.287 -0.316 0.000 0.952 175 K CB -0.226 32.008 32.500 -0.443 0.000 0.736 175 K HN 0.644 nan 8.250 nan 0.000 0.453 176 Y N 0.902 121.293 120.300 0.152 0.000 2.584 176 Y HA 0.283 4.823 4.550 -0.018 0.000 0.358 176 Y C -2.444 173.526 175.900 0.117 0.000 1.028 176 Y CA -2.689 55.499 58.100 0.147 0.000 1.148 176 Y CB 0.991 39.576 38.460 0.209 0.000 1.126 176 Y HN -0.096 nan 8.280 nan 0.000 0.658 177 P HA -0.072 nan 4.420 nan 0.000 0.266 177 P C 0.620 178.007 177.300 0.146 0.000 1.186 177 P CA 1.137 64.317 63.100 0.132 0.000 0.767 177 P CB 0.693 32.448 31.700 0.092 0.000 0.820 178 S N -0.096 115.678 115.700 0.123 0.000 3.380 178 S HA -0.187 4.274 4.470 -0.015 0.000 0.300 178 S C 1.553 176.244 174.600 0.151 0.000 1.255 178 S CA 1.209 59.478 58.200 0.114 0.000 0.963 178 S CB -1.927 61.325 63.200 0.086 0.000 1.106 178 S HN 0.560 nan 8.310 nan 0.000 0.629 179 S N 0.408 116.229 115.700 0.201 0.000 2.399 179 S HA 0.031 4.492 4.470 -0.015 0.000 0.231 179 S C 1.544 176.337 174.600 0.323 0.000 1.022 179 S CA 1.331 59.685 58.200 0.256 0.000 0.983 179 S CB -0.132 63.241 63.200 0.289 0.000 0.803 179 S HN 0.620 nan 8.310 nan 0.000 0.480 180 L N 0.819 122.197 121.223 0.258 0.000 2.492 180 L HA 0.116 4.447 4.340 -0.015 0.000 0.223 180 L C 2.127 179.124 176.870 0.211 0.000 1.132 180 L CA 0.453 55.449 54.840 0.259 0.000 0.850 180 L CB -0.237 41.899 42.059 0.128 0.000 0.966 180 L HN 0.150 nan 8.230 nan 0.000 0.454 181 K N 0.259 120.733 120.400 0.124 0.000 2.152 181 K HA -0.148 4.163 4.320 -0.015 0.000 0.206 181 K C 1.290 177.841 176.600 -0.081 0.000 1.048 181 K CA 0.958 57.260 56.287 0.025 0.000 0.933 181 K CB -0.120 32.389 32.500 0.015 0.000 0.721 181 K HN 0.312 nan 8.250 nan 0.000 0.447 182 N N -0.171 118.397 118.700 -0.219 0.000 2.398 182 N HA 0.013 4.744 4.740 -0.015 0.000 0.188 182 N C -0.806 174.155 175.510 -0.915 0.000 1.122 182 N CA 0.460 53.132 53.050 -0.630 0.000 0.866 182 N CB 0.402 38.342 38.487 -0.912 0.000 0.970 182 N HN 0.000 nan 8.380 nan 0.000 0.462 183 F N 0.276 120.204 119.950 -0.037 0.000 2.824 183 F HA 0.348 4.867 4.527 -0.015 0.000 0.375 183 F C -1.651 174.107 175.800 -0.069 0.000 1.190 183 F CA -1.659 56.309 58.000 -0.053 0.000 1.180 183 F CB 1.932 40.893 39.000 -0.064 0.000 1.477 183 F HN -0.163 nan 8.300 nan 0.000 0.542 184 P HA -0.143 nan 4.420 nan 0.000 0.215 184 P C 1.674 178.950 177.300 -0.041 0.000 1.157 184 P CA 1.383 64.474 63.100 -0.014 0.000 0.863 184 P CB 0.633 32.313 31.700 -0.033 0.000 0.787 185 L N -1.470 119.746 121.223 -0.012 0.000 2.131 185 L HA -0.139 4.192 4.340 -0.015 0.000 0.210 185 L C 2.639 179.435 176.870 -0.124 0.000 1.092 185 L CA 0.875 55.700 54.840 -0.024 0.000 0.759 185 L CB -0.904 41.206 42.059 0.086 0.000 0.903 185 L HN -0.013 nan 8.230 nan 0.000 0.435 186 L N -0.060 121.123 121.223 -0.065 0.000 2.179 186 L HA -0.116 4.215 4.340 -0.015 0.000 0.208 186 L C 2.439 179.259 176.870 -0.083 0.000 1.096 186 L CA 1.578 56.352 54.840 -0.109 0.000 0.779 186 L CB -0.456 41.501 42.059 -0.171 0.000 0.922 186 L HN 0.090 nan 8.230 nan 0.000 0.443 187 K N -0.752 119.612 120.400 -0.061 0.000 2.062 187 K HA -0.058 4.253 4.320 -0.015 0.000 0.205 187 K C 2.023 178.570 176.600 -0.088 0.000 1.051 187 K CA 1.082 57.348 56.287 -0.034 0.000 0.941 187 K CB -0.139 32.359 32.500 -0.004 0.000 0.719 187 K HN 0.346 nan 8.250 nan 0.000 0.440 188 A N 1.260 123.940 122.820 -0.234 0.000 1.902 188 A HA -0.234 4.077 4.320 -0.015 0.000 0.217 188 A C 2.170 179.466 177.584 -0.479 0.000 1.181 188 A CA 1.734 53.494 52.037 -0.461 0.000 0.623 188 A CB -1.038 17.424 19.000 -0.896 0.000 0.818 188 A HN 0.575 nan 8.150 nan 0.000 0.443 189 H N 0.014 118.769 119.070 -0.526 0.000 2.353 189 H HA -0.148 4.399 4.556 -0.015 0.000 0.300 189 H C 2.013 177.396 175.328 0.092 0.000 1.090 189 H CA 1.984 57.931 56.048 -0.168 0.000 1.327 189 H CB -0.288 29.406 29.762 -0.114 0.000 1.383 189 H HN 0.547 nan 8.280 nan 0.000 0.508 190 N N 0.237 119.048 118.700 0.186 0.000 2.166 190 N HA -0.128 4.603 4.740 -0.015 0.000 0.186 190 N C 1.917 177.538 175.510 0.183 0.000 1.019 190 N CA 1.498 54.706 53.050 0.264 0.000 0.856 190 N CB 0.089 38.702 38.487 0.210 0.000 0.993 190 N HN 0.501 nan 8.380 nan 0.000 0.426 191 E N -0.907 119.345 120.200 0.088 0.000 2.072 191 E HA -0.146 4.195 4.350 -0.015 0.000 0.190 191 E C 1.469 178.104 176.600 0.059 0.000 0.982 191 E CA 0.680 57.123 56.400 0.073 0.000 0.803 191 E CB -0.177 29.553 29.700 0.049 0.000 0.755 191 E HN 0.376 nan 8.360 nan 0.000 0.453 192 F N 2.300 122.197 119.950 -0.088 0.000 2.026 192 F HA -0.248 4.270 4.527 -0.015 0.000 0.296 192 F C 2.221 177.936 175.800 -0.141 0.000 1.133 192 F CA 1.811 59.761 58.000 -0.083 0.000 1.188 192 F CB -0.565 38.411 39.000 -0.040 0.000 0.968 192 F HN 0.035 nan 8.300 nan 0.000 0.476 193 I N 0.713 120.983 120.570 -0.500 0.000 2.394 193 I HA -0.121 4.040 4.170 -0.015 0.000 0.251 193 I C 2.321 178.074 176.117 -0.606 0.000 1.136 193 I CA 1.974 62.852 61.300 -0.703 0.000 1.425 193 I CB -1.336 36.337 38.000 -0.546 0.000 1.079 193 I HN 0.292 nan 8.210 nan 0.000 0.425 194 S N 0.526 115.964 115.700 -0.436 0.000 2.423 194 S HA -0.143 4.318 4.470 -0.015 0.000 0.231 194 S C 1.673 176.164 174.600 -0.182 0.000 1.014 194 S CA 1.537 59.550 58.200 -0.313 0.000 0.965 194 S CB -1.387 61.876 63.200 0.104 0.000 0.785 194 S HN 0.725 nan 8.310 nan 0.000 0.495 195 N N 0.592 119.187 118.700 -0.176 0.000 2.412 195 N HA 0.285 5.016 4.740 -0.015 0.000 0.184 195 N C -0.443 174.973 175.510 -0.156 0.000 1.101 195 N CA -0.186 52.793 53.050 -0.119 0.000 0.881 195 N CB -0.145 38.305 38.487 -0.062 0.000 0.969 195 N HN 0.384 nan 8.380 nan 0.000 0.459 196 L N 1.860 122.928 121.223 -0.257 0.000 2.559 196 L HA 0.007 4.338 4.340 -0.015 0.000 0.274 196 L C -1.306 175.500 176.870 -0.107 0.000 1.205 196 L CA -1.104 53.618 54.840 -0.198 0.000 0.907 196 L CB 0.352 42.291 42.059 -0.200 0.000 1.153 196 L HN -0.095 nan 8.230 nan 0.000 0.490 197 P HA -0.203 nan 4.420 nan 0.000 0.216 197 P C 0.932 178.210 177.300 -0.037 0.000 1.157 197 P CA 1.627 64.698 63.100 -0.048 0.000 0.880 197 P CB 0.077 31.752 31.700 -0.043 0.000 0.791 198 N N -0.906 117.763 118.700 -0.051 0.000 2.104 198 N HA -0.139 4.592 4.740 -0.015 0.000 0.190 198 N C 1.695 177.221 175.510 0.026 0.000 1.024 198 N CA 0.914 53.946 53.050 -0.030 0.000 0.853 198 N CB -0.439 37.993 38.487 -0.092 0.000 1.008 198 N HN 0.137 nan 8.380 nan 0.000 0.424 199 I N 1.229 121.798 120.570 -0.002 0.000 2.233 199 I HA -0.205 3.956 4.170 -0.015 0.000 0.243 199 I C 2.447 178.585 176.117 0.035 0.000 1.093 199 I CA 0.864 62.165 61.300 0.002 0.000 1.380 199 I CB -0.144 37.752 38.000 -0.173 0.000 1.067 199 I HN 0.052 nan 8.210 nan 0.000 0.413 200 K N 0.977 121.366 120.400 -0.020 0.000 2.034 200 K HA -0.323 3.988 4.320 -0.015 0.000 0.214 200 K C 1.978 178.594 176.600 0.026 0.000 1.051 200 K CA 2.507 58.794 56.287 0.000 0.000 0.931 200 K CB -0.254 32.234 32.500 -0.021 0.000 0.715 200 K HN 0.215 nan 8.250 nan 0.000 0.446 201 N N -0.350 118.370 118.700 0.033 0.000 2.142 201 N HA -0.216 4.515 4.740 -0.015 0.000 0.186 201 N C 1.773 177.321 175.510 0.063 0.000 1.023 201 N CA 1.443 54.515 53.050 0.036 0.000 0.852 201 N CB -0.302 38.204 38.487 0.031 0.000 0.998 201 N HN 0.335 nan 8.380 nan 0.000 0.424 202 Y N 0.529 120.832 120.300 0.006 0.000 2.145 202 Y HA -0.134 4.406 4.550 -0.016 0.000 0.286 202 Y C 1.880 177.802 175.900 0.037 0.000 1.145 202 Y CA 1.520 59.636 58.100 0.027 0.000 1.148 202 Y CB -0.158 38.329 38.460 0.046 0.000 0.981 202 Y HN 0.068 nan 8.280 nan 0.000 0.507 203 I N 0.543 121.107 120.570 -0.010 0.000 2.226 203 I HA -0.269 3.892 4.170 -0.015 0.000 0.245 203 I C 2.555 178.610 176.117 -0.104 0.000 1.100 203 I CA 2.149 63.414 61.300 -0.059 0.000 1.374 203 I CB -1.974 36.098 38.000 0.121 0.000 1.057 203 I HN 0.452 nan 8.210 nan 0.000 0.413 204 T N -1.682 112.837 114.554 -0.058 0.000 2.867 204 T HA -0.125 4.216 4.350 -0.015 0.000 0.268 204 T C 1.500 176.149 174.700 -0.086 0.000 1.057 204 T CA 1.353 63.422 62.100 -0.051 0.000 1.136 204 T CB -0.843 68.010 68.868 -0.024 0.000 0.874 204 T HN 0.408 nan 8.240 nan 0.000 0.466 205 N N 0.573 119.199 118.700 -0.124 0.000 2.467 205 N HA 0.055 4.786 4.740 -0.015 0.000 0.184 205 N C 0.828 176.217 175.510 -0.201 0.000 1.106 205 N CA -0.199 52.770 53.050 -0.135 0.000 0.892 205 N CB 0.100 38.522 38.487 -0.109 0.000 0.969 205 N HN 0.341 nan 8.380 nan 0.000 0.454 206 R N 2.923 123.249 120.500 -0.290 0.000 2.248 206 R HA 0.032 4.363 4.340 -0.015 0.000 0.328 206 R C 0.026 176.231 176.300 -0.159 0.000 1.067 206 R CA -0.520 55.387 56.100 -0.320 0.000 0.924 206 R CB 0.483 30.512 30.300 -0.452 0.000 1.013 206 R HN 0.062 nan 8.270 nan 0.000 0.454 207 K N 3.826 124.156 120.400 -0.117 0.000 2.469 207 K HA -0.022 4.289 4.320 -0.015 0.000 0.274 207 K C -0.683 175.883 176.600 -0.057 0.000 0.983 207 K CA 0.277 56.522 56.287 -0.071 0.000 0.974 207 K CB 0.693 33.160 32.500 -0.054 0.000 0.913 207 K HN 0.558 nan 8.250 nan 0.000 0.493 208 E N 0.797 120.972 120.200 -0.041 0.000 2.390 208 E HA 0.055 4.396 4.350 -0.015 0.000 0.261 208 E C -0.347 176.235 176.600 -0.030 0.000 1.076 208 E CA -0.004 56.378 56.400 -0.030 0.000 0.905 208 E CB 0.978 30.665 29.700 -0.021 0.000 0.984 208 E HN 0.758 nan 8.360 nan 0.000 0.427 209 S N -0.201 115.482 115.700 -0.027 0.000 2.570 209 S HA 0.209 4.670 4.470 -0.015 0.000 0.270 209 S C 0.466 175.058 174.600 -0.014 0.000 1.149 209 S CA -0.906 57.271 58.200 -0.038 0.000 0.837 209 S CB 1.283 64.432 63.200 -0.084 0.000 1.124 209 S HN 0.181 nan 8.310 nan 0.000 0.465 210 V N 0.624 120.540 119.914 0.004 0.000 2.343 210 V HA 0.072 4.183 4.120 -0.015 0.000 0.247 210 V C 0.756 176.940 176.094 0.151 0.000 1.051 210 V CA 2.177 64.519 62.300 0.070 0.000 1.036 210 V CB -1.520 30.372 31.823 0.115 0.000 0.654 210 V HN 0.922 nan 8.190 nan 0.000 0.451 211 Y N 0.000 120.302 120.300 0.003 0.000 2.660 211 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 211 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 211 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758