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 3h4v_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPV XGADGSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXGDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.629 174.700 -0.118 0.000 1.109 5 T CA 0.000 62.058 62.100 -0.071 0.000 1.349 5 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 6 V N 4.834 124.658 119.914 -0.150 0.000 2.483 6 V HA 0.612 4.731 4.120 -0.001 0.000 0.295 6 V C -2.225 173.694 176.094 -0.290 0.000 1.035 6 V CA -1.862 60.299 62.300 -0.233 0.000 0.896 6 V CB 1.881 33.562 31.823 -0.237 0.000 0.986 6 V HN 0.238 nan 8.190 nan 0.000 0.447 7 P HA 0.205 nan 4.420 nan 0.000 0.271 7 P C -0.972 176.204 177.300 -0.206 0.000 1.218 7 P CA -0.015 62.881 63.100 -0.341 0.000 0.780 7 P CB 1.023 32.356 31.700 -0.611 0.000 0.901 8 V N 2.082 121.972 119.914 -0.040 0.000 2.448 8 V HA 0.586 4.705 4.120 -0.001 0.000 0.295 8 V C 0.298 176.488 176.094 0.159 0.000 1.025 8 V CA -0.748 61.527 62.300 -0.042 0.000 0.859 8 V CB 1.342 33.112 31.823 -0.088 0.000 0.988 8 V HN 0.746 nan 8.190 nan 0.000 0.431 9 A N 5.118 128.006 122.820 0.113 0.000 2.288 9 A HA 0.802 5.121 4.320 -0.001 0.000 0.320 9 A C -0.925 176.722 177.584 0.104 0.000 1.217 9 A CA -0.511 51.553 52.037 0.044 0.000 0.840 9 A CB 1.022 19.923 19.000 -0.164 0.000 1.179 9 A HN 0.806 nan 8.150 nan 0.000 0.504 10 L N 3.927 125.239 121.223 0.149 0.000 2.265 10 L HA 0.623 4.963 4.340 -0.001 0.000 0.288 10 L C -0.844 176.087 176.870 0.102 0.000 1.058 10 L CA 0.098 55.034 54.840 0.160 0.000 0.809 10 L CB 1.305 43.485 42.059 0.202 0.000 1.179 10 L HN 0.371 nan 8.230 nan 0.000 0.429 11 V N 4.193 124.177 119.914 0.116 0.000 2.409 11 V HA 0.405 4.524 4.120 -0.001 0.000 0.290 11 V C 0.214 176.403 176.094 0.159 0.000 1.017 11 V CA -0.463 61.896 62.300 0.097 0.000 0.841 11 V CB 1.597 33.465 31.823 0.075 0.000 1.003 11 V HN 0.888 nan 8.190 nan 0.000 0.426 12 T N 0.810 115.439 114.554 0.124 0.000 2.913 12 T HA 0.513 4.862 4.350 -0.001 0.000 0.297 12 T C 1.104 175.972 174.700 0.280 0.000 1.029 12 T CA 0.400 62.613 62.100 0.188 0.000 1.104 12 T CB 1.340 70.173 68.868 -0.058 0.000 0.964 12 T HN 1.938 nan 8.240 nan 0.000 0.532 13 G N 1.138 110.231 108.800 0.489 0.000 2.323 13 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.292 13 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.292 13 G C 0.816 175.829 174.900 0.189 0.000 1.040 13 G CA 0.085 45.355 45.100 0.283 0.000 0.942 13 G HN 1.521 nan 8.290 nan 0.000 0.506 14 A N -0.845 122.088 122.820 0.189 0.000 2.206 14 A HA 0.574 4.893 4.320 -0.001 0.000 0.211 14 A C 2.580 180.217 177.584 0.088 0.000 1.158 14 A CA 1.551 53.665 52.037 0.128 0.000 0.761 14 A CB -0.262 18.819 19.000 0.134 0.000 0.801 14 A HN 1.765 nan 8.150 nan 0.000 0.473 15 A N 0.030 122.902 122.820 0.087 0.000 1.969 15 A HA 0.069 4.388 4.320 -0.001 0.000 0.218 15 A C 1.203 178.802 177.584 0.024 0.000 1.169 15 A CA 1.474 53.533 52.037 0.037 0.000 0.635 15 A CB -0.056 18.954 19.000 0.017 0.000 0.810 15 A HN 0.599 nan 8.150 nan 0.000 0.445 16 K N -3.543 116.883 120.400 0.042 0.000 2.250 16 K HA 0.654 4.974 4.320 -0.001 0.000 0.261 16 K C 0.170 176.794 176.600 0.040 0.000 1.047 16 K CA -1.080 55.227 56.287 0.032 0.000 0.884 16 K CB 1.035 33.553 32.500 0.030 0.000 1.476 16 K HN 0.088 nan 8.250 nan 0.000 0.445 17 R N -0.391 120.130 120.500 0.034 0.000 3.707 17 R HA -0.296 4.043 4.340 -0.001 0.000 0.504 17 R C 1.530 177.850 176.300 0.034 0.000 0.241 17 R CA 1.958 58.080 56.100 0.036 0.000 1.576 17 R CB -1.851 28.474 30.300 0.041 0.000 0.924 17 R HN 0.583 nan 8.270 nan 0.000 0.597 18 L N 0.181 121.424 121.223 0.034 0.000 2.240 18 L HA 0.012 4.352 4.340 -0.001 0.000 0.211 18 L C 2.529 179.420 176.870 0.035 0.000 1.106 18 L CA 1.337 56.195 54.840 0.030 0.000 0.793 18 L CB -0.647 41.425 42.059 0.023 0.000 0.927 18 L HN 0.807 nan 8.230 nan 0.000 0.446 19 G N 0.599 109.428 108.800 0.047 0.000 2.408 19 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 19 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 19 G C 1.781 176.711 174.900 0.050 0.000 1.150 19 G CA 0.740 45.874 45.100 0.057 0.000 0.776 19 G HN 0.308 nan 8.290 nan 0.000 0.542 20 R N 0.233 120.758 120.500 0.042 0.000 2.057 20 R HA 0.000 4.340 4.340 -0.001 0.000 0.229 20 R C 2.609 178.924 176.300 0.026 0.000 1.136 20 R CA 1.750 57.869 56.100 0.031 0.000 0.952 20 R CB -0.734 29.579 30.300 0.022 0.000 0.848 20 R HN 0.234 nan 8.270 nan 0.000 0.430 21 S N -0.073 115.642 115.700 0.026 0.000 2.420 21 S HA -0.111 4.358 4.470 -0.001 0.000 0.237 21 S C 1.797 176.414 174.600 0.028 0.000 1.023 21 S CA 1.406 59.622 58.200 0.026 0.000 0.991 21 S CB -0.232 62.983 63.200 0.026 0.000 0.792 21 S HN 0.403 nan 8.310 nan 0.000 0.488 22 I N 0.905 121.490 120.570 0.026 0.000 2.235 22 I HA -0.040 4.129 4.170 -0.001 0.000 0.241 22 I C 2.774 178.899 176.117 0.014 0.000 1.085 22 I CA 0.859 62.169 61.300 0.016 0.000 1.378 22 I CB -0.636 37.369 38.000 0.009 0.000 1.076 22 I HN 0.321 nan 8.210 nan 0.000 0.415 23 A N 0.792 123.628 122.820 0.027 0.000 1.892 23 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 23 A C 2.192 179.814 177.584 0.064 0.000 1.188 23 A CA 2.138 54.200 52.037 0.042 0.000 0.631 23 A CB -0.755 18.274 19.000 0.047 0.000 0.822 23 A HN 0.464 nan 8.150 nan 0.000 0.447 24 E N -1.054 119.174 120.200 0.046 0.000 2.051 24 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 24 E C 2.204 178.864 176.600 0.100 0.000 0.991 24 E CA 0.792 57.227 56.400 0.057 0.000 0.799 24 E CB -0.409 29.308 29.700 0.028 0.000 0.748 24 E HN 0.621 nan 8.360 nan 0.000 0.449 25 G N 1.065 109.907 108.800 0.069 0.000 2.418 25 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 25 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 25 G C 1.570 176.519 174.900 0.083 0.000 1.158 25 G CA 0.525 45.666 45.100 0.069 0.000 0.771 25 G HN 0.070 nan 8.290 nan 0.000 0.545 26 L N -0.726 120.531 121.223 0.057 0.000 2.027 26 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 26 L C 2.649 179.646 176.870 0.211 0.000 1.074 26 L CA 1.251 56.121 54.840 0.051 0.000 0.745 26 L CB -0.601 41.349 42.059 -0.181 0.000 0.898 26 L HN 0.273 nan 8.230 nan 0.000 0.433 27 H N 0.439 119.558 119.070 0.082 0.000 2.353 27 H HA -0.229 4.327 4.556 -0.001 0.000 0.298 27 H C 2.062 177.429 175.328 0.065 0.000 1.103 27 H CA 1.769 57.862 56.048 0.074 0.000 1.293 27 H CB 0.307 30.096 29.762 0.045 0.000 1.372 27 H HN 0.369 nan 8.280 nan 0.000 0.501 28 A N 0.765 123.683 122.820 0.163 0.000 2.070 28 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 28 A C 2.066 179.672 177.584 0.037 0.000 1.159 28 A CA 1.310 53.401 52.037 0.090 0.000 0.656 28 A CB -0.080 18.978 19.000 0.097 0.000 0.800 28 A HN 0.389 nan 8.150 nan 0.000 0.453 29 E N -1.567 118.676 120.200 0.072 0.000 2.478 29 E HA 0.195 4.545 4.350 -0.001 0.000 0.194 29 E C 1.274 177.848 176.600 -0.043 0.000 1.045 29 E CA 0.747 57.186 56.400 0.066 0.000 0.868 29 E CB 0.155 29.968 29.700 0.188 0.000 0.885 29 E HN 0.767 nan 8.360 nan 0.000 0.505 30 G N 0.456 109.192 108.800 -0.107 0.000 2.192 30 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.193 30 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.193 30 G C -0.126 174.590 174.900 -0.307 0.000 0.999 30 G CA -0.405 44.552 45.100 -0.239 0.000 0.659 30 G HN 0.173 nan 8.290 nan 0.000 0.503 31 Y N 1.524 121.702 120.300 -0.203 0.000 2.411 31 Y HA 0.499 5.049 4.550 -0.001 0.000 0.333 31 Y C 1.087 176.819 175.900 -0.280 0.000 1.186 31 Y CA 0.467 58.439 58.100 -0.213 0.000 1.381 31 Y CB 0.896 39.279 38.460 -0.128 0.000 1.273 31 Y HN 0.436 nan 8.280 nan 0.000 0.546 32 A N 2.717 125.356 122.820 -0.303 0.000 2.354 32 A HA 0.629 4.949 4.320 -0.001 0.000 0.269 32 A C -0.967 176.382 177.584 -0.391 0.000 1.109 32 A CA -0.566 51.134 52.037 -0.562 0.000 0.800 32 A CB 0.278 18.354 19.000 -1.540 0.000 1.045 32 A HN 0.529 nan 8.150 nan 0.000 0.489 33 V N 1.980 121.818 119.914 -0.127 0.000 2.443 33 V HA 0.239 4.359 4.120 -0.001 0.000 0.293 33 V C -0.154 176.102 176.094 0.270 0.000 1.021 33 V CA -0.767 61.586 62.300 0.088 0.000 0.848 33 V CB 1.113 33.014 31.823 0.130 0.000 0.998 33 V HN 1.008 nan 8.190 nan 0.000 0.424 34 C N 7.415 126.901 119.300 0.311 0.000 2.464 34 C HA 0.546 5.006 4.460 -0.001 0.000 0.370 34 C C 0.268 175.394 174.990 0.227 0.000 1.267 34 C CA -0.456 58.755 59.018 0.322 0.000 1.781 34 C CB -1.322 26.609 27.740 0.319 0.000 2.431 34 C HN 0.794 nan 8.230 nan 0.000 0.556 35 L N 8.185 129.533 121.223 0.208 0.000 2.259 35 L HA 0.354 4.693 4.340 -0.001 0.000 0.288 35 L C 0.815 177.830 176.870 0.242 0.000 1.051 35 L CA -0.080 54.876 54.840 0.194 0.000 0.824 35 L CB 0.009 42.155 42.059 0.146 0.000 1.206 35 L HN 0.725 nan 8.230 nan 0.000 0.429 36 H N 4.672 123.840 119.070 0.162 0.000 2.505 36 H HA 0.395 4.950 4.556 -0.001 0.000 0.351 36 H C -1.364 174.101 175.328 0.228 0.000 1.151 36 H CA -0.229 55.900 56.048 0.135 0.000 1.339 36 H CB 1.483 31.289 29.762 0.073 0.000 1.483 36 H HN 0.566 nan 8.280 nan 0.000 0.558 37 Y N 1.090 120.885 120.300 -0.842 0.000 2.656 37 Y HA 0.243 4.793 4.550 -0.001 0.000 0.334 37 Y C 0.019 175.636 175.900 -0.472 0.000 1.179 37 Y CA -0.876 56.934 58.100 -0.482 0.000 1.050 37 Y CB 1.029 39.388 38.460 -0.168 0.000 1.308 37 Y HN 0.721 nan 8.280 nan 0.000 0.456 38 H N 0.595 119.560 119.070 -0.174 0.000 2.249 38 H HA 0.435 4.991 4.556 -0.001 0.000 0.261 38 H C 0.824 176.204 175.328 0.087 0.000 0.976 38 H CA 0.100 56.083 56.048 -0.107 0.000 1.322 38 H CB 0.707 30.496 29.762 0.045 0.000 1.418 38 H HN 0.757 nan 8.280 nan 0.000 0.561 39 R N 0.187 120.685 120.500 -0.003 0.000 2.279 39 R HA 0.208 4.547 4.340 -0.001 0.000 0.195 39 R C 0.528 176.862 176.300 0.057 0.000 0.905 39 R CA 0.225 56.271 56.100 -0.090 0.000 1.044 39 R CB 0.747 30.920 30.300 -0.212 0.000 1.056 39 R HN 0.022 nan 8.270 nan 0.000 0.535 40 S N 1.617 117.389 115.700 0.120 0.000 3.149 40 S HA 0.206 4.675 4.470 -0.001 0.000 0.228 40 S C 1.091 175.548 174.600 -0.238 0.000 1.393 40 S CA -0.166 58.031 58.200 -0.005 0.000 1.224 40 S CB 0.810 64.019 63.200 0.014 0.000 1.112 40 S HN 0.317 nan 8.310 nan 0.000 0.502 41 A N 2.199 124.811 122.820 -0.348 0.000 1.892 41 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 41 A C 2.360 179.678 177.584 -0.442 0.000 1.188 41 A CA 1.889 53.488 52.037 -0.730 0.000 0.631 41 A CB -1.042 17.798 19.000 -0.266 0.000 0.822 41 A HN 0.686 nan 8.150 nan 0.000 0.447 42 A N -0.460 122.223 122.820 -0.228 0.000 1.877 42 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 42 A C 1.902 179.397 177.584 -0.148 0.000 1.186 42 A CA 1.987 53.932 52.037 -0.154 0.000 0.620 42 A CB -0.560 18.384 19.000 -0.093 0.000 0.822 42 A HN 0.536 nan 8.150 nan 0.000 0.443 43 E N -0.049 120.069 120.200 -0.138 0.000 2.106 43 E HA 0.018 4.368 4.350 -0.001 0.000 0.192 43 E C 2.186 178.714 176.600 -0.121 0.000 0.984 43 E CA 1.199 57.538 56.400 -0.101 0.000 0.806 43 E CB -0.359 29.303 29.700 -0.065 0.000 0.750 43 E HN 0.596 nan 8.360 nan 0.000 0.458 44 A N 1.263 123.958 122.820 -0.208 0.000 1.873 44 A HA -0.171 4.148 4.320 -0.001 0.000 0.215 44 A C 1.813 179.299 177.584 -0.163 0.000 1.186 44 A CA 1.418 53.335 52.037 -0.201 0.000 0.616 44 A CB -0.445 18.327 19.000 -0.380 0.000 0.823 44 A HN 0.143 nan 8.150 nan 0.000 0.442 45 N N 0.683 119.254 118.700 -0.215 0.000 2.223 45 N HA -0.105 4.635 4.740 -0.001 0.000 0.185 45 N C 1.793 177.254 175.510 -0.081 0.000 1.016 45 N CA 1.476 54.449 53.050 -0.129 0.000 0.863 45 N CB -0.527 37.880 38.487 -0.134 0.000 0.983 45 N HN 0.491 nan 8.380 nan 0.000 0.429 46 A N 0.981 123.750 122.820 -0.085 0.000 1.898 46 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 46 A C 2.208 179.762 177.584 -0.050 0.000 1.181 46 A CA 0.807 52.809 52.037 -0.059 0.000 0.620 46 A CB -0.583 18.383 19.000 -0.056 0.000 0.819 46 A HN 0.230 nan 8.150 nan 0.000 0.442 47 L N -0.282 120.909 121.223 -0.054 0.000 2.056 47 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 47 L C 2.462 179.302 176.870 -0.051 0.000 1.078 47 L CA 2.588 57.399 54.840 -0.048 0.000 0.749 47 L CB -0.960 41.077 42.059 -0.037 0.000 0.901 47 L HN 0.307 nan 8.230 nan 0.000 0.433 48 S N -0.554 115.125 115.700 -0.035 0.000 2.365 48 S HA -0.231 4.238 4.470 -0.001 0.000 0.225 48 S C 2.176 176.767 174.600 -0.016 0.000 1.039 48 S CA 1.459 59.651 58.200 -0.013 0.000 1.033 48 S CB -0.583 62.619 63.200 0.003 0.000 0.887 48 S HN 0.713 nan 8.310 nan 0.000 0.447 49 A N 0.284 123.091 122.820 -0.021 0.000 1.908 49 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 49 A C 2.379 179.951 177.584 -0.019 0.000 1.181 49 A CA 2.362 54.391 52.037 -0.013 0.000 0.627 49 A CB -1.561 17.428 19.000 -0.017 0.000 0.818 49 A HN 0.588 nan 8.150 nan 0.000 0.445 50 T N 0.377 114.908 114.554 -0.039 0.000 2.746 50 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 50 T C 1.799 176.453 174.700 -0.077 0.000 1.039 50 T CA 1.476 63.547 62.100 -0.048 0.000 1.142 50 T CB -0.327 68.508 68.868 -0.056 0.000 0.866 50 T HN 0.377 nan 8.240 nan 0.000 0.444 51 L N 0.901 122.038 121.223 -0.142 0.000 2.044 51 L HA -0.041 4.299 4.340 -0.001 0.000 0.205 51 L C 2.605 179.453 176.870 -0.037 0.000 1.075 51 L CA 0.916 55.570 54.840 -0.310 0.000 0.747 51 L CB -0.616 41.140 42.059 -0.505 0.000 0.903 51 L HN 0.204 nan 8.230 nan 0.000 0.435 52 N N 0.625 119.345 118.700 0.033 0.000 2.149 52 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 52 N C 1.847 177.405 175.510 0.081 0.000 1.019 52 N CA 1.552 54.661 53.050 0.097 0.000 0.857 52 N CB -0.163 38.376 38.487 0.086 0.000 0.997 52 N HN 0.305 nan 8.380 nan 0.000 0.426 53 A N 1.291 124.138 122.820 0.045 0.000 1.972 53 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 53 A C 2.231 179.849 177.584 0.058 0.000 1.169 53 A CA 1.058 53.120 52.037 0.042 0.000 0.635 53 A CB -0.249 18.764 19.000 0.021 0.000 0.810 53 A HN 0.250 nan 8.150 nan 0.000 0.446 54 R N -1.853 118.693 120.500 0.077 0.000 2.161 54 R HA 0.154 4.493 4.340 -0.001 0.000 0.213 54 R C 0.707 177.088 176.300 0.135 0.000 1.055 54 R CA 0.746 56.911 56.100 0.108 0.000 0.996 54 R CB 0.149 30.540 30.300 0.152 0.000 0.901 54 R HN 0.348 nan 8.270 nan 0.000 0.456 55 R N 0.691 121.293 120.500 0.170 0.000 2.659 55 R HA 0.238 4.577 4.340 -0.001 0.000 0.290 55 R C -2.902 173.491 176.300 0.154 0.000 1.253 55 R CA -1.857 54.327 56.100 0.141 0.000 1.010 55 R CB 1.616 31.983 30.300 0.112 0.000 1.236 55 R HN -0.174 nan 8.270 nan 0.000 0.413 56 P HA -0.024 nan 4.420 nan 0.000 0.265 56 P C -0.505 176.904 177.300 0.181 0.000 1.187 56 P CA 0.574 63.750 63.100 0.127 0.000 0.766 56 P CB 0.458 32.214 31.700 0.094 0.000 0.820 57 N N 1.185 120.019 118.700 0.222 0.000 2.725 57 N HA -0.194 4.546 4.740 -0.001 0.000 0.249 57 N C 0.080 175.911 175.510 0.535 0.000 1.103 57 N CA 1.235 54.498 53.050 0.356 0.000 0.707 57 N CB -1.574 37.121 38.487 0.346 0.000 1.043 57 N HN 0.331 nan 8.380 nan 0.000 0.553 58 S N -2.224 113.718 115.700 0.403 0.000 2.568 58 S HA 0.709 5.178 4.470 -0.001 0.000 0.232 58 S C 0.297 175.130 174.600 0.390 0.000 0.975 58 S CA 0.219 58.619 58.200 0.334 0.000 0.949 58 S CB 0.730 64.096 63.200 0.277 0.000 0.829 58 S HN 0.798 nan 8.310 nan 0.000 0.479 59 A N 1.202 124.318 122.820 0.494 0.000 2.594 59 A HA 0.769 5.088 4.320 -0.001 0.000 0.296 59 A C -0.996 176.743 177.584 0.258 0.000 1.061 59 A CA -0.979 51.295 52.037 0.395 0.000 0.689 59 A CB 0.900 20.010 19.000 0.183 0.000 1.280 59 A HN 0.964 nan 8.150 nan 0.000 0.406 60 I N -1.421 119.266 120.570 0.195 0.000 3.095 60 I HA 0.927 5.097 4.170 -0.001 0.000 0.310 60 I C -0.360 175.797 176.117 0.066 0.000 1.196 60 I CA -0.693 60.590 61.300 -0.028 0.000 0.985 60 I CB 2.509 40.287 38.000 -0.370 0.000 1.250 60 I HN 0.739 nan 8.210 nan 0.000 0.446 61 T N 1.205 115.797 114.554 0.063 0.000 2.863 61 T HA 0.822 5.172 4.350 -0.001 0.000 0.285 61 T C -0.527 174.280 174.700 0.177 0.000 1.009 61 T CA -0.660 61.545 62.100 0.176 0.000 0.989 61 T CB 1.678 70.671 68.868 0.209 0.000 1.004 61 T HN 1.139 nan 8.240 nan 0.000 0.455 62 V N 0.188 120.204 119.914 0.170 0.000 2.686 62 V HA 0.694 4.814 4.120 -0.001 0.000 0.306 62 V C -0.812 175.127 176.094 -0.258 0.000 1.065 62 V CA -0.964 61.353 62.300 0.030 0.000 0.894 62 V CB 1.743 33.609 31.823 0.071 0.000 1.004 62 V HN 1.035 nan 8.190 nan 0.000 0.424 63 Q N 2.582 122.144 119.800 -0.396 0.000 2.256 63 Q HA 0.855 5.194 4.340 -0.001 0.000 0.257 63 Q C -0.753 175.092 176.000 -0.259 0.000 0.936 63 Q CA -0.139 55.201 55.803 -0.771 0.000 0.903 63 Q CB 1.843 30.137 28.738 -0.740 0.000 1.263 63 Q HN 1.435 nan 8.270 nan 0.000 0.440 64 A N 3.504 126.242 122.820 -0.137 0.000 2.540 64 A HA 0.327 4.646 4.320 -0.001 0.000 0.297 64 A C -1.476 176.162 177.584 0.091 0.000 1.056 64 A CA -0.752 51.330 52.037 0.075 0.000 0.700 64 A CB 1.340 20.425 19.000 0.141 0.000 1.280 64 A HN 0.686 nan 8.150 nan 0.000 0.398 65 D N 2.131 122.488 120.400 -0.070 0.000 2.339 65 D HA 0.322 4.961 4.640 -0.001 0.000 0.256 65 D C 0.453 176.657 176.300 -0.160 0.000 1.214 65 D CA 0.029 53.792 54.000 -0.394 0.000 0.877 65 D CB 0.575 41.221 40.800 -0.256 0.000 1.111 65 D HN 0.407 nan 8.370 nan 0.000 0.478 66 L N 2.577 123.715 121.223 -0.142 0.000 2.629 66 L HA 0.090 4.430 4.340 -0.001 0.000 0.230 66 L C 1.196 178.077 176.870 0.018 0.000 1.151 66 L CA -0.215 54.608 54.840 -0.029 0.000 0.924 66 L CB -0.155 41.889 42.059 -0.025 0.000 1.137 66 L HN 0.266 nan 8.230 nan 0.000 0.457 67 S N 0.590 116.286 115.700 -0.008 0.000 2.572 67 S HA -0.028 4.441 4.470 -0.001 0.000 0.279 67 S C 0.722 175.376 174.600 0.091 0.000 1.341 67 S CA -0.423 57.811 58.200 0.057 0.000 1.043 67 S CB 0.492 63.725 63.200 0.054 0.000 0.887 67 S HN 0.305 nan 8.310 nan 0.000 0.516 68 N N 2.992 121.766 118.700 0.123 0.000 3.193 68 N HA 0.174 4.913 4.740 -0.001 0.000 0.312 68 N C -0.616 174.962 175.510 0.113 0.000 1.261 68 N CA -0.187 52.947 53.050 0.140 0.000 1.208 68 N CB -0.772 37.802 38.487 0.145 0.000 1.471 68 N HN 0.507 nan 8.380 nan 0.000 0.548 69 V N -1.518 118.452 119.914 0.093 0.000 2.962 69 V HA 0.875 4.995 4.120 -0.001 0.000 0.313 69 V C 0.054 176.185 176.094 0.062 0.000 1.099 69 V CA -1.599 60.745 62.300 0.074 0.000 0.971 69 V CB 1.252 33.116 31.823 0.068 0.000 1.028 69 V HN 0.231 nan 8.190 nan 0.000 0.430 70 A N 2.753 125.604 122.820 0.052 0.000 2.362 70 A HA 0.693 5.012 4.320 -0.001 0.000 0.276 70 A C 0.695 178.300 177.584 0.035 0.000 1.153 70 A CA 0.320 52.380 52.037 0.039 0.000 0.813 70 A CB -0.142 18.878 19.000 0.033 0.000 1.081 70 A HN 1.474 nan 8.150 nan 0.000 0.507 71 T N -0.003 114.567 114.554 0.028 0.000 2.810 71 T HA 0.671 5.020 4.350 -0.001 0.000 0.277 71 T C 0.277 174.991 174.700 0.023 0.000 0.973 71 T CA -0.101 62.017 62.100 0.029 0.000 0.949 71 T CB 1.188 70.072 68.868 0.027 0.000 1.075 71 T HN 1.327 nan 8.240 nan 0.000 0.537 72 A N 2.067 124.901 122.820 0.024 0.000 2.260 72 A HA 0.559 4.878 4.320 -0.001 0.000 0.308 72 A C -0.696 176.897 177.584 0.014 0.000 1.254 72 A CA -1.817 50.231 52.037 0.019 0.000 0.874 72 A CB -0.117 18.896 19.000 0.021 0.000 1.153 72 A HN 0.765 nan 8.150 nan 0.000 0.527 73 P HA -0.160 nan 4.420 nan 0.000 0.220 73 P C 0.798 178.101 177.300 0.004 0.000 1.144 73 P CA 1.050 64.154 63.100 0.005 0.000 0.808 73 P CB -0.898 30.806 31.700 0.005 0.000 0.763 77 A N 1.587 124.412 122.820 0.008 0.000 2.590 77 A HA 0.647 4.966 4.320 -0.001 0.000 0.286 77 A C 0.475 178.063 177.584 0.006 0.000 1.022 77 A CA 0.719 52.759 52.037 0.006 0.000 0.558 77 A CB -0.340 18.663 19.000 0.006 0.000 1.544 77 A HN 0.825 nan 8.150 nan 0.000 0.697 78 D N -0.260 120.143 120.400 0.005 0.000 2.146 78 D HA 0.242 4.881 4.640 -0.001 0.000 0.209 78 D C 1.025 177.328 176.300 0.004 0.000 0.973 78 D CA 1.967 55.970 54.000 0.005 0.000 0.860 78 D CB -0.181 40.621 40.800 0.004 0.000 1.015 78 D HN 1.124 nan 8.370 nan 0.000 0.465 79 G N -0.013 108.789 108.800 0.004 0.000 3.818 79 G HA2 0.519 4.478 3.960 -0.001 0.000 0.338 79 G HA3 0.519 4.478 3.960 -0.001 0.000 0.338 79 G C -0.691 174.211 174.900 0.003 0.000 1.318 79 G CA -0.080 45.022 45.100 0.004 0.000 1.242 79 G HN 0.322 nan 8.290 nan 0.000 0.493 80 S N -0.662 115.041 115.700 0.004 0.000 2.663 80 S HA 0.761 5.230 4.470 -0.001 0.000 0.264 80 S C -1.420 173.183 174.600 0.006 0.000 1.112 80 S CA 0.175 58.378 58.200 0.004 0.000 0.823 80 S CB 0.910 64.112 63.200 0.003 0.000 1.111 80 S HN 1.442 nan 8.310 nan 0.000 0.476 81 A N 1.922 124.746 122.820 0.006 0.000 2.401 81 A HA 0.886 5.206 4.320 -0.001 0.000 0.310 81 A C -3.043 174.545 177.584 0.008 0.000 1.075 81 A CA -1.717 50.325 52.037 0.007 0.000 0.746 81 A CB 0.830 19.835 19.000 0.008 0.000 1.277 81 A HN 0.516 nan 8.150 nan 0.000 0.425 82 P HA 0.213 nan 4.420 nan 0.000 0.267 82 P C -0.612 176.694 177.300 0.009 0.000 1.200 82 P CA -0.044 63.063 63.100 0.012 0.000 0.772 82 P CB 0.470 32.180 31.700 0.017 0.000 0.855 83 V N 2.746 122.664 119.914 0.006 0.000 2.385 83 V HA 0.184 4.303 4.120 -0.001 0.000 0.269 83 V C 1.034 177.127 176.094 -0.001 0.000 1.043 83 V CA -0.362 61.935 62.300 -0.005 0.000 0.906 83 V CB 0.486 32.301 31.823 -0.014 0.000 0.995 83 V HN 0.717 nan 8.190 nan 0.000 0.467 84 T N 3.012 117.564 114.554 -0.004 0.000 2.856 84 T HA 0.164 4.514 4.350 -0.001 0.000 0.306 84 T C 1.119 175.809 174.700 -0.016 0.000 1.062 84 T CA -0.291 61.812 62.100 0.005 0.000 1.083 84 T CB 0.847 69.723 68.868 0.014 0.000 0.984 84 T HN 0.394 nan 8.240 nan 0.000 0.542 85 L N 2.282 123.520 121.223 0.026 0.000 2.013 85 L HA 0.019 4.358 4.340 -0.001 0.000 0.212 85 L C 2.093 178.936 176.870 -0.045 0.000 1.073 85 L CA 1.952 56.824 54.840 0.054 0.000 0.753 85 L CB -1.625 40.553 42.059 0.198 0.000 0.890 85 L HN 0.846 nan 8.230 nan 0.000 0.432 86 F N 0.330 120.010 119.950 -0.450 0.000 2.087 86 F HA -0.288 4.238 4.527 -0.001 0.000 0.299 86 F C 2.312 177.913 175.800 -0.332 0.000 1.100 86 F CA 2.404 59.929 58.000 -0.793 0.000 1.226 86 F CB -1.102 37.198 39.000 -1.166 0.000 0.983 86 F HN 0.151 nan 8.300 nan 0.000 0.479 87 T N 1.136 115.389 114.554 -0.501 0.000 2.708 87 T HA -0.189 4.161 4.350 -0.001 0.000 0.266 87 T C 2.048 176.565 174.700 -0.304 0.000 1.037 87 T CA 1.788 63.626 62.100 -0.438 0.000 1.146 87 T CB -0.303 68.446 68.868 -0.199 0.000 0.865 87 T HN 0.292 nan 8.240 nan 0.000 0.435 88 R N 0.211 120.602 120.500 -0.183 0.000 2.096 88 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 88 R C 2.751 178.982 176.300 -0.115 0.000 1.127 88 R CA 1.278 57.312 56.100 -0.110 0.000 0.968 88 R CB -0.881 29.388 30.300 -0.051 0.000 0.861 88 R HN 0.402 nan 8.270 nan 0.000 0.440 89 C N 0.283 119.497 119.300 -0.143 0.000 2.453 89 C HA -0.032 4.428 4.460 -0.001 0.000 0.277 89 C C 3.011 177.903 174.990 -0.162 0.000 1.262 89 C CA 0.732 59.688 59.018 -0.103 0.000 1.718 89 C CB -0.987 26.762 27.740 0.014 0.000 2.031 89 C HN 0.590 nan 8.230 nan 0.000 0.480 90 A N 0.796 123.397 122.820 -0.365 0.000 1.917 90 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 90 A C 1.972 179.457 177.584 -0.165 0.000 1.182 90 A CA 2.000 53.835 52.037 -0.336 0.000 0.633 90 A CB -0.673 17.981 19.000 -0.576 0.000 0.819 90 A HN 0.738 nan 8.150 nan 0.000 0.448 91 E N -0.273 119.836 120.200 -0.152 0.000 2.153 91 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 91 E C 1.935 178.529 176.600 -0.010 0.000 0.988 91 E CA 0.899 57.257 56.400 -0.070 0.000 0.811 91 E CB -0.275 29.384 29.700 -0.068 0.000 0.746 91 E HN 0.631 nan 8.360 nan 0.000 0.466 92 L N 0.408 121.628 121.223 -0.005 0.000 1.994 92 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 92 L C 2.472 179.402 176.870 0.100 0.000 1.071 92 L CA 1.003 55.872 54.840 0.049 0.000 0.745 92 L CB -0.429 41.648 42.059 0.030 0.000 0.892 92 L HN 0.089 nan 8.230 nan 0.000 0.431 93 V N -0.002 119.973 119.914 0.101 0.000 2.358 93 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 93 V C 2.757 178.990 176.094 0.231 0.000 1.047 93 V CA 1.627 64.040 62.300 0.188 0.000 1.035 93 V CB -0.891 31.030 31.823 0.163 0.000 0.658 93 V HN 0.478 nan 8.190 nan 0.000 0.452 94 A N 0.304 123.192 122.820 0.114 0.000 1.917 94 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 94 A C 2.451 180.131 177.584 0.160 0.000 1.182 94 A CA 2.292 54.395 52.037 0.109 0.000 0.633 94 A CB -0.871 18.137 19.000 0.014 0.000 0.819 94 A HN 0.610 nan 8.150 nan 0.000 0.448 95 A N -1.176 121.717 122.820 0.122 0.000 1.986 95 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 95 A C 2.283 179.950 177.584 0.140 0.000 1.171 95 A CA 1.843 53.941 52.037 0.102 0.000 0.640 95 A CB -1.240 17.806 19.000 0.076 0.000 0.811 95 A HN 0.633 nan 8.150 nan 0.000 0.451 96 C N -2.641 116.789 119.300 0.216 0.000 2.457 96 C HA 0.005 4.465 4.460 -0.001 0.000 0.278 96 C C 2.453 177.564 174.990 0.201 0.000 1.309 96 C CA 0.744 59.922 59.018 0.266 0.000 1.735 96 C CB -1.517 26.370 27.740 0.245 0.000 1.992 96 C HN 0.714 nan 8.230 nan 0.000 0.493 97 Y N 1.144 121.528 120.300 0.139 0.000 2.243 97 Y HA -0.129 4.421 4.550 -0.001 0.000 0.293 97 Y C 2.785 178.731 175.900 0.076 0.000 1.124 97 Y CA 1.794 59.958 58.100 0.107 0.000 1.159 97 Y CB -1.080 37.414 38.460 0.058 0.000 1.008 97 Y HN 0.224 nan 8.280 nan 0.000 0.527 98 T N -1.375 113.295 114.554 0.194 0.000 2.699 98 T HA -0.297 4.052 4.350 -0.001 0.000 0.268 98 T C 1.551 176.258 174.700 0.011 0.000 1.036 98 T CA 2.270 64.422 62.100 0.086 0.000 1.147 98 T CB -0.452 68.454 68.868 0.064 0.000 0.862 98 T HN 0.486 nan 8.240 nan 0.000 0.446 99 H N -1.603 117.402 119.070 -0.108 0.000 2.431 99 H HA 0.087 4.642 4.556 -0.001 0.000 0.295 99 H C 1.257 176.383 175.328 -0.336 0.000 1.038 99 H CA 0.953 56.800 56.048 -0.336 0.000 1.360 99 H CB 0.264 29.635 29.762 -0.653 0.000 1.433 99 H HN 0.311 nan 8.280 nan 0.000 0.536 100 W N -0.731 120.616 121.300 0.078 0.000 2.534 100 W HA 0.377 5.037 4.660 -0.001 0.000 0.339 100 W C 0.966 177.454 176.519 -0.053 0.000 0.961 100 W CA 0.690 58.042 57.345 0.012 0.000 1.545 100 W CB 0.450 29.946 29.460 0.060 0.000 1.104 100 W HN 0.450 nan 8.180 nan 0.000 0.538 101 G N 2.477 111.358 108.800 0.134 0.000 2.148 101 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.254 101 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.254 101 G C 0.246 175.092 174.900 -0.089 0.000 0.981 101 G CA 0.707 45.855 45.100 0.081 0.000 0.670 101 G HN 0.341 nan 8.290 nan 0.000 0.528 102 R N -2.368 117.919 120.500 -0.356 0.000 2.728 102 R HA 0.698 5.037 4.340 -0.001 0.000 0.274 102 R C -1.621 174.225 176.300 -0.758 0.000 1.030 102 R CA -0.444 55.228 56.100 -0.714 0.000 0.876 102 R CB 0.998 31.158 30.300 -0.233 0.000 1.259 102 R HN 0.678 nan 8.270 nan 0.000 0.468 103 C N 1.651 120.589 119.300 -0.604 0.000 2.789 103 C HA 0.377 4.837 4.460 -0.001 0.000 0.367 103 C C -0.081 174.954 174.990 0.074 0.000 1.062 103 C CA -0.402 58.522 59.018 -0.157 0.000 1.297 103 C CB 0.814 28.530 27.740 -0.041 0.000 1.794 103 C HN 0.954 nan 8.230 nan 0.000 0.474 104 D N 2.027 122.553 120.400 0.209 0.000 2.324 104 D HA 0.120 4.759 4.640 -0.001 0.000 0.212 104 D C 0.236 176.871 176.300 0.559 0.000 0.984 104 D CA 0.951 55.130 54.000 0.298 0.000 0.885 104 D CB 0.874 41.727 40.800 0.088 0.000 0.996 104 D HN 0.363 nan 8.370 nan 0.000 0.505 105 V N 2.018 122.185 119.914 0.422 0.000 2.588 105 V HA 0.316 4.436 4.120 -0.001 0.000 0.304 105 V C -0.913 175.302 176.094 0.202 0.000 1.042 105 V CA -0.837 61.589 62.300 0.210 0.000 0.877 105 V CB 2.620 34.386 31.823 -0.095 0.000 0.996 105 V HN -0.020 nan 8.190 nan 0.000 0.425 106 L N 6.720 127.921 121.223 -0.036 0.000 2.356 106 L HA 0.770 5.109 4.340 -0.001 0.000 0.277 106 L C -0.798 175.999 176.870 -0.121 0.000 0.996 106 L CA -0.127 54.661 54.840 -0.087 0.000 0.822 106 L CB 1.934 43.804 42.059 -0.315 0.000 1.256 106 L HN 0.415 nan 8.230 nan 0.000 0.413 107 V N 4.956 124.836 119.914 -0.057 0.000 2.378 107 V HA 0.481 4.601 4.120 -0.001 0.000 0.288 107 V C -0.260 175.818 176.094 -0.028 0.000 1.016 107 V CA -0.704 61.565 62.300 -0.051 0.000 0.840 107 V CB 1.346 33.147 31.823 -0.037 0.000 0.994 107 V HN 0.715 nan 8.190 nan 0.000 0.431 108 N N 3.896 122.573 118.700 -0.038 0.000 2.602 108 N HA 0.169 4.908 4.740 -0.001 0.000 0.238 108 N C 0.612 176.122 175.510 -0.001 0.000 1.084 108 N CA 0.083 53.119 53.050 -0.024 0.000 0.952 108 N CB 0.963 39.429 38.487 -0.035 0.000 1.244 108 N HN 0.810 nan 8.380 nan 0.000 0.512 109 N N 1.038 119.753 118.700 0.024 0.000 2.460 109 N HA 0.093 4.832 4.740 -0.001 0.000 0.193 109 N C 0.176 175.730 175.510 0.074 0.000 1.080 109 N CA -0.192 52.884 53.050 0.044 0.000 0.869 109 N CB 0.338 38.857 38.487 0.053 0.000 1.201 109 N HN 0.363 nan 8.380 nan 0.000 0.457 110 A N 0.417 123.294 122.820 0.095 0.000 2.565 110 A HA 0.407 4.726 4.320 -0.001 0.000 0.237 110 A C 0.031 177.685 177.584 0.117 0.000 1.053 110 A CA 0.538 52.657 52.037 0.137 0.000 0.755 110 A CB -0.144 18.957 19.000 0.168 0.000 0.980 110 A HN 0.334 nan 8.150 nan 0.000 0.506 111 S N 1.571 117.360 115.700 0.148 0.000 2.582 111 S HA 0.512 4.981 4.470 -0.001 0.000 0.287 111 S C -0.385 174.342 174.600 0.211 0.000 1.146 111 S CA -0.056 58.240 58.200 0.160 0.000 0.941 111 S CB 0.501 63.793 63.200 0.153 0.000 1.115 111 S HN 1.754 nan 8.310 nan 0.000 0.458 112 S N 3.152 118.978 115.700 0.210 0.000 2.617 112 S HA 0.833 5.303 4.470 -0.001 0.000 0.269 112 S C -0.650 174.093 174.600 0.238 0.000 1.292 112 S CA -0.586 57.757 58.200 0.240 0.000 1.010 112 S CB 0.920 64.262 63.200 0.238 0.000 0.944 112 S HN 1.344 nan 8.310 nan 0.000 0.536 113 F N 2.375 122.322 119.950 -0.006 0.000 3.240 113 F HA 0.492 5.018 4.527 -0.001 0.000 0.370 113 F C -1.903 173.944 175.800 0.079 0.000 1.271 113 F CA -0.671 57.273 58.000 -0.092 0.000 1.224 113 F CB 0.417 39.328 39.000 -0.149 0.000 1.624 113 F HN 0.806 nan 8.300 nan 0.000 0.658 114 Y N 3.047 123.172 120.300 -0.291 0.000 2.641 114 Y HA 0.785 5.334 4.550 -0.001 0.000 0.333 114 Y C -3.223 172.248 175.900 -0.714 0.000 1.174 114 Y CA -3.283 54.555 58.100 -0.437 0.000 1.057 114 Y CB 0.390 38.727 38.460 -0.205 0.000 1.322 114 Y HN 0.200 nan 8.280 nan 0.000 0.457 115 P HA 0.155 nan 4.420 nan 0.000 0.265 115 P C -0.267 176.816 177.300 -0.360 0.000 1.193 115 P CA 0.133 62.657 63.100 -0.960 0.000 0.765 115 P CB 0.565 31.872 31.700 -0.656 0.000 0.823 116 T N 0.255 114.629 114.554 -0.299 0.000 3.327 116 T HA 0.425 4.774 4.350 -0.001 0.000 0.373 116 T C -2.721 171.925 174.700 -0.090 0.000 1.589 116 T CA -2.406 59.621 62.100 -0.122 0.000 1.497 116 T CB -0.143 68.680 68.868 -0.074 0.000 1.032 116 T HN 0.078 nan 8.240 nan 0.000 0.640 117 P HA 0.272 nan 4.420 nan 0.000 0.268 117 P C 0.901 178.190 177.300 -0.019 0.000 1.204 117 P CA -0.571 62.499 63.100 -0.049 0.000 0.768 117 P CB 0.943 32.614 31.700 -0.047 0.000 0.842 118 L N 1.755 122.975 121.223 -0.004 0.000 2.044 118 L HA -0.031 4.309 4.340 -0.001 0.000 0.205 118 L C 1.043 177.915 176.870 0.003 0.000 1.075 118 L CA 1.067 55.910 54.840 0.005 0.000 0.747 118 L CB -0.591 41.475 42.059 0.012 0.000 0.903 118 L HN 0.284 nan 8.230 nan 0.000 0.435 119 L N 0.130 121.355 121.223 0.003 0.000 2.305 119 L HA 0.285 4.624 4.340 -0.001 0.000 0.281 119 L C 0.257 177.126 176.870 -0.001 0.000 1.085 119 L CA -0.318 54.524 54.840 0.003 0.000 0.813 119 L CB 1.147 43.210 42.059 0.007 0.000 1.157 119 L HN 0.032 nan 8.230 nan 0.000 0.436 132 D N 0.194 120.594 120.400 0.000 0.000 4.959 132 D HA -0.240 4.400 4.640 -0.001 0.000 0.313 132 D C 1.518 177.825 176.300 0.011 0.000 2.491 132 D CA 1.985 55.988 54.000 0.005 0.000 1.123 132 D CB 0.254 41.056 40.800 0.004 0.000 1.160 132 D HN 1.738 nan 8.370 nan 0.000 1.324 133 R N 0.293 120.802 120.500 0.015 0.000 1.206 133 R HA -0.343 3.997 4.340 -0.001 0.000 0.020 133 R C 1.645 177.960 176.300 0.025 0.000 0.960 133 R CA 3.525 59.637 56.100 0.020 0.000 1.963 133 R CB -1.879 28.430 30.300 0.016 0.000 0.163 133 R HN 0.636 nan 8.270 nan 0.000 0.724 134 E N -0.093 120.119 120.200 0.021 0.000 2.077 134 E HA 0.073 4.423 4.350 -0.001 0.000 0.193 134 E C 1.985 178.602 176.600 0.029 0.000 0.989 134 E CA 1.858 58.273 56.400 0.025 0.000 0.800 134 E CB -0.342 29.369 29.700 0.019 0.000 0.746 134 E HN 0.600 nan 8.360 nan 0.000 0.452 135 A N 0.438 123.269 122.820 0.019 0.000 1.865 135 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 135 A C 2.144 179.756 177.584 0.046 0.000 1.191 135 A CA 1.935 53.983 52.037 0.019 0.000 0.623 135 A CB -0.483 18.517 19.000 0.001 0.000 0.826 135 A HN 0.226 nan 8.150 nan 0.000 0.444 136 M N -0.668 118.958 119.600 0.044 0.000 2.156 136 M HA -0.023 4.457 4.480 -0.001 0.000 0.264 136 M C 1.770 178.114 176.300 0.073 0.000 1.067 136 M CA 1.427 56.761 55.300 0.057 0.000 1.131 136 M CB -0.584 32.042 32.600 0.043 0.000 1.368 136 M HN 0.385 nan 8.290 nan 0.000 0.416 137 E N -0.431 119.807 120.200 0.062 0.000 2.077 137 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 137 E C 1.999 178.652 176.600 0.089 0.000 0.989 137 E CA 2.070 58.512 56.400 0.069 0.000 0.800 137 E CB -0.967 28.765 29.700 0.054 0.000 0.746 137 E HN 0.692 nan 8.360 nan 0.000 0.452 138 T N -0.689 113.917 114.554 0.088 0.000 2.904 138 T HA 0.089 4.439 4.350 -0.001 0.000 0.267 138 T C 2.081 176.874 174.700 0.155 0.000 1.059 138 T CA 1.135 63.299 62.100 0.106 0.000 1.137 138 T CB -0.136 68.782 68.868 0.084 0.000 0.879 138 T HN 0.146 nan 8.240 nan 0.000 0.467 139 A N 1.766 124.690 122.820 0.174 0.000 1.898 139 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 139 A C 2.597 180.283 177.584 0.170 0.000 1.181 139 A CA 1.880 54.073 52.037 0.259 0.000 0.620 139 A CB -1.381 17.782 19.000 0.271 0.000 0.819 139 A HN 0.506 nan 8.150 nan 0.000 0.442 140 T N 0.370 115.021 114.554 0.161 0.000 2.674 140 T HA -0.020 4.329 4.350 -0.001 0.000 0.265 140 T C 2.272 177.130 174.700 0.263 0.000 1.039 140 T CA 1.664 63.898 62.100 0.224 0.000 1.150 140 T CB -0.500 68.498 68.868 0.216 0.000 0.864 140 T HN 0.579 nan 8.240 nan 0.000 0.427 141 A N 1.470 124.405 122.820 0.192 0.000 1.908 141 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 141 A C 2.115 179.801 177.584 0.170 0.000 1.181 141 A CA 2.212 54.352 52.037 0.172 0.000 0.627 141 A CB -0.825 18.252 19.000 0.129 0.000 0.818 141 A HN 0.531 nan 8.150 nan 0.000 0.445 142 D N -0.553 119.946 120.400 0.165 0.000 2.103 142 D HA -0.055 4.584 4.640 -0.001 0.000 0.199 142 D C 1.861 178.230 176.300 0.116 0.000 0.978 142 D CA 1.185 55.283 54.000 0.163 0.000 0.829 142 D CB -0.148 40.800 40.800 0.247 0.000 0.981 142 D HN 0.396 nan 8.370 nan 0.000 0.464 143 L N -0.873 120.374 121.223 0.040 0.000 2.068 143 L HA -0.017 4.323 4.340 -0.001 0.000 0.204 143 L C 2.189 178.995 176.870 -0.107 0.000 1.076 143 L CA 0.488 55.265 54.840 -0.104 0.000 0.753 143 L CB -0.390 41.496 42.059 -0.288 0.000 0.910 143 L HN 0.039 nan 8.230 nan 0.000 0.439 144 F N 0.440 120.394 119.950 0.006 0.000 2.186 144 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 144 F C 2.419 178.220 175.800 0.002 0.000 1.090 144 F CA 1.287 59.281 58.000 -0.009 0.000 1.307 144 F CB -1.135 37.857 39.000 -0.014 0.000 1.019 144 F HN 0.003 nan 8.300 nan 0.000 0.489 145 G N -0.510 108.417 108.800 0.211 0.000 2.433 145 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 145 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 145 G C 1.824 176.788 174.900 0.108 0.000 1.186 145 G CA 1.285 46.475 45.100 0.150 0.000 0.779 145 G HN 0.438 nan 8.290 nan 0.000 0.543 146 S N 0.577 116.332 115.700 0.090 0.000 2.387 146 S HA -0.042 4.428 4.470 -0.001 0.000 0.226 146 S C 1.980 176.615 174.600 0.057 0.000 1.026 146 S CA 1.211 59.455 58.200 0.074 0.000 0.972 146 S CB -0.300 62.959 63.200 0.098 0.000 0.814 146 S HN 0.326 nan 8.310 nan 0.000 0.477 147 N N 1.347 120.072 118.700 0.043 0.000 2.424 147 N HA 0.308 5.048 4.740 -0.001 0.000 0.178 147 N C 1.237 176.749 175.510 0.005 0.000 1.060 147 N CA 1.053 54.105 53.050 0.003 0.000 0.901 147 N CB 0.368 38.813 38.487 -0.069 0.000 0.979 147 N HN 0.648 nan 8.380 nan 0.000 0.451 148 A N -0.191 122.659 122.820 0.050 0.000 1.703 148 A HA 0.198 4.518 4.320 -0.001 0.000 0.211 148 A C 1.478 179.076 177.584 0.024 0.000 1.773 148 A CA -0.092 51.975 52.037 0.051 0.000 1.186 148 A CB 0.027 19.104 19.000 0.128 0.000 1.117 148 A HN -0.040 nan 8.150 nan 0.000 0.501 149 I N 1.440 122.028 120.570 0.031 0.000 2.286 149 I HA -0.055 4.114 4.170 -0.001 0.000 0.245 149 I C 2.858 178.962 176.117 -0.022 0.000 1.104 149 I CA 1.548 62.809 61.300 -0.066 0.000 1.397 149 I CB -1.632 36.354 38.000 -0.022 0.000 1.072 149 I HN 0.369 nan 8.210 nan 0.000 0.417 150 A N 1.678 124.556 122.820 0.095 0.000 1.858 150 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 150 A C 0.275 177.914 177.584 0.092 0.000 1.190 150 A CA 1.659 53.784 52.037 0.147 0.000 0.617 150 A CB -2.080 16.972 19.000 0.087 0.000 0.827 150 A HN 0.264 nan 8.150 nan 0.000 0.443 151 P HA -0.236 nan 4.420 nan 0.000 0.216 151 P C 1.503 178.819 177.300 0.027 0.000 1.154 151 P CA 1.613 64.723 63.100 0.017 0.000 0.865 151 P CB -0.241 31.463 31.700 0.007 0.000 0.789 152 Y N -0.771 119.455 120.300 -0.123 0.000 2.165 152 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 152 Y C 1.961 177.821 175.900 -0.066 0.000 1.155 152 Y CA 1.608 59.600 58.100 -0.180 0.000 1.164 152 Y CB -0.999 37.248 38.460 -0.355 0.000 0.978 152 Y HN -0.176 nan 8.280 nan 0.000 0.513 153 F N -0.326 119.595 119.950 -0.048 0.000 2.206 153 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 153 F C 2.219 177.990 175.800 -0.047 0.000 1.090 153 F CA 0.971 58.955 58.000 -0.027 0.000 1.323 153 F CB -1.076 38.084 39.000 0.268 0.000 1.028 153 F HN 0.050 nan 8.300 nan 0.000 0.492 154 L N -0.325 120.982 121.223 0.140 0.000 2.012 154 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 154 L C 2.426 179.321 176.870 0.042 0.000 1.073 154 L CA 1.327 56.209 54.840 0.070 0.000 0.748 154 L CB -0.679 41.401 42.059 0.035 0.000 0.891 154 L HN 0.090 nan 8.230 nan 0.000 0.431 155 I N -0.264 120.280 120.570 -0.043 0.000 2.286 155 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 155 I C 2.660 178.735 176.117 -0.070 0.000 1.115 155 I CA 1.336 62.588 61.300 -0.080 0.000 1.392 155 I CB -0.340 37.587 38.000 -0.120 0.000 1.065 155 I HN 0.285 nan 8.210 nan 0.000 0.418 156 K N 1.461 121.737 120.400 -0.206 0.000 2.002 156 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 156 K C 2.256 178.647 176.600 -0.348 0.000 1.048 156 K CA 1.698 57.786 56.287 -0.331 0.000 0.930 156 K CB -0.183 32.078 32.500 -0.398 0.000 0.714 156 K HN 0.250 nan 8.250 nan 0.000 0.438 157 A N 0.649 123.395 122.820 -0.123 0.000 1.883 157 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 157 A C 2.090 179.685 177.584 0.018 0.000 1.186 157 A CA 1.664 53.659 52.037 -0.070 0.000 0.624 157 A CB -1.025 17.951 19.000 -0.041 0.000 0.822 157 A HN 0.534 nan 8.150 nan 0.000 0.444 158 F N 0.835 120.756 119.950 -0.049 0.000 2.120 158 F HA -0.193 4.334 4.527 -0.001 0.000 0.300 158 F C 2.515 178.299 175.800 -0.027 0.000 1.095 158 F CA 1.506 59.513 58.000 0.012 0.000 1.249 158 F CB -0.363 38.650 39.000 0.021 0.000 0.995 158 F HN 0.263 nan 8.300 nan 0.000 0.480 159 A N -0.698 122.248 122.820 0.209 0.000 1.854 159 A HA -0.156 4.163 4.320 -0.001 0.000 0.214 159 A C 2.022 179.668 177.584 0.104 0.000 1.192 159 A CA 1.615 53.736 52.037 0.139 0.000 0.611 159 A CB -1.476 17.587 19.000 0.104 0.000 0.832 159 A HN 0.628 nan 8.150 nan 0.000 0.442 160 H N -0.595 118.467 119.070 -0.013 0.000 2.357 160 H HA -0.153 4.402 4.556 -0.001 0.000 0.296 160 H C 2.192 177.451 175.328 -0.114 0.000 1.108 160 H CA 1.268 57.289 56.048 -0.045 0.000 1.273 160 H CB 0.056 29.809 29.762 -0.014 0.000 1.367 160 H HN 0.310 nan 8.280 nan 0.000 0.498 161 R N 0.397 120.862 120.500 -0.059 0.000 2.153 161 R HA -0.025 4.314 4.340 -0.001 0.000 0.218 161 R C 2.332 178.510 176.300 -0.202 0.000 1.072 161 R CA 0.497 56.444 56.100 -0.256 0.000 0.990 161 R CB -0.213 29.755 30.300 -0.553 0.000 0.889 161 R HN 0.210 nan 8.270 nan 0.000 0.452 162 V N 1.308 121.098 119.914 -0.207 0.000 2.379 162 V HA -0.154 3.966 4.120 -0.001 0.000 0.245 162 V C 2.553 178.575 176.094 -0.120 0.000 1.044 162 V CA 1.787 63.946 62.300 -0.236 0.000 1.036 162 V CB -0.726 30.773 31.823 -0.540 0.000 0.664 162 V HN 0.269 nan 8.190 nan 0.000 0.453 163 A N 0.625 123.397 122.820 -0.080 0.000 1.933 163 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 163 A C 2.306 179.865 177.584 -0.042 0.000 1.175 163 A CA 1.903 53.913 52.037 -0.045 0.000 0.628 163 A CB -0.959 18.027 19.000 -0.024 0.000 0.814 163 A HN 0.548 nan 8.150 nan 0.000 0.444 164 G N -1.428 107.342 108.800 -0.050 0.000 2.712 164 G HA2 0.202 4.161 3.960 -0.001 0.000 0.212 164 G HA3 0.202 4.161 3.960 -0.001 0.000 0.212 164 G C 0.573 175.464 174.900 -0.016 0.000 1.142 164 G CA 0.777 45.850 45.100 -0.045 0.000 0.789 164 G HN 0.384 nan 8.290 nan 0.000 0.535 165 T N 3.413 117.970 114.554 0.004 0.000 2.779 165 T HA 0.367 4.716 4.350 -0.001 0.000 0.296 165 T C -2.421 172.305 174.700 0.043 0.000 0.938 165 T CA -0.934 61.206 62.100 0.068 0.000 1.119 165 T CB 1.608 70.557 68.868 0.134 0.000 0.891 165 T HN -0.062 nan 8.240 nan 0.000 0.526 166 P HA 0.079 nan 4.420 nan 0.000 0.262 166 P C 0.716 177.973 177.300 -0.071 0.000 1.182 166 P CA -0.058 63.005 63.100 -0.062 0.000 0.761 166 P CB 0.357 31.960 31.700 -0.161 0.000 0.795 167 A N 5.383 128.174 122.820 -0.048 0.000 1.971 167 A HA -0.307 4.013 4.320 -0.001 0.000 0.222 167 A C 1.902 179.469 177.584 -0.028 0.000 1.182 167 A CA 2.388 54.417 52.037 -0.013 0.000 0.649 167 A CB -1.056 17.937 19.000 -0.010 0.000 0.818 167 A HN 0.705 nan 8.150 nan 0.000 0.458 168 K N -1.744 118.575 120.400 -0.135 0.000 2.148 168 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 168 K C 1.227 177.801 176.600 -0.044 0.000 1.050 168 K CA 1.567 57.767 56.287 -0.146 0.000 0.942 168 K CB -0.421 31.928 32.500 -0.252 0.000 0.724 168 K HN 0.583 nan 8.250 nan 0.000 0.446 169 H N 0.597 119.698 119.070 0.052 0.000 2.539 169 H HA 0.247 4.802 4.556 -0.001 0.000 0.269 169 H C 0.120 175.499 175.328 0.085 0.000 0.980 169 H CA -0.191 55.892 56.048 0.058 0.000 1.152 169 H CB -0.028 29.769 29.762 0.059 0.000 1.407 169 H HN 0.114 nan 8.280 nan 0.000 0.564 170 R N 0.574 121.187 120.500 0.189 0.000 2.641 170 R HA 0.270 4.609 4.340 -0.001 0.000 0.269 170 R C 0.968 177.350 176.300 0.137 0.000 1.074 170 R CA 0.008 56.254 56.100 0.243 0.000 1.133 170 R CB 0.616 31.086 30.300 0.283 0.000 1.029 170 R HN 0.233 nan 8.270 nan 0.000 0.488 171 G N -0.551 108.264 108.800 0.026 0.000 2.667 171 G HA2 0.061 4.021 3.960 -0.001 0.000 0.250 171 G HA3 0.061 4.021 3.960 -0.001 0.000 0.250 171 G C 0.676 175.422 174.900 -0.256 0.000 1.212 171 G CA -0.195 44.694 45.100 -0.352 0.000 0.874 171 G HN 0.689 nan 8.290 nan 0.000 0.561 172 T N -2.899 111.515 114.554 -0.234 0.000 3.044 172 T HA 0.192 4.541 4.350 -0.001 0.000 0.260 172 T C 0.650 175.294 174.700 -0.092 0.000 1.019 172 T CA -0.202 61.840 62.100 -0.097 0.000 0.921 172 T CB 0.223 69.057 68.868 -0.057 0.000 1.053 172 T HN 0.360 nan 8.240 nan 0.000 0.533 173 N N 0.689 119.271 118.700 -0.196 0.000 2.664 173 N HA 0.240 4.979 4.740 -0.001 0.000 0.287 173 N C -1.761 173.720 175.510 -0.049 0.000 1.869 173 N CA -0.632 52.371 53.050 -0.078 0.000 0.832 173 N CB -0.024 38.437 38.487 -0.044 0.000 1.293 173 N HN 0.256 nan 8.380 nan 0.000 0.498 174 Y N 0.385 120.766 120.300 0.134 0.000 2.496 174 Y HA 0.312 4.862 4.550 -0.001 0.000 0.334 174 Y C 0.974 176.960 175.900 0.144 0.000 1.080 174 Y CA 0.240 58.470 58.100 0.217 0.000 1.355 174 Y CB 0.835 39.454 38.460 0.265 0.000 1.193 174 Y HN 0.085 nan 8.280 nan 0.000 0.523 175 S N 4.622 120.490 115.700 0.280 0.000 2.575 175 S HA 0.712 5.181 4.470 -0.001 0.000 0.278 175 S C -1.169 173.382 174.600 -0.082 0.000 1.139 175 S CA -0.657 57.584 58.200 0.067 0.000 0.954 175 S CB 0.468 63.682 63.200 0.025 0.000 1.054 175 S HN 0.530 nan 8.310 nan 0.000 0.483 176 I N 5.167 125.641 120.570 -0.159 0.000 2.418 176 I HA 0.494 4.663 4.170 -0.001 0.000 0.287 176 I C -0.870 175.160 176.117 -0.146 0.000 1.008 176 I CA -0.747 60.402 61.300 -0.252 0.000 1.104 176 I CB 1.658 39.448 38.000 -0.351 0.000 1.264 176 I HN 0.464 nan 8.210 nan 0.000 0.438 177 I N 5.550 126.045 120.570 -0.124 0.000 2.406 177 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 177 I C -0.538 175.539 176.117 -0.066 0.000 0.999 177 I CA -0.597 60.655 61.300 -0.079 0.000 1.124 177 I CB 1.695 39.658 38.000 -0.060 0.000 1.289 177 I HN 0.508 nan 8.210 nan 0.000 0.441 178 N N 7.038 125.707 118.700 -0.051 0.000 2.417 178 N HA 0.384 5.124 4.740 -0.001 0.000 0.274 178 N C -0.482 175.012 175.510 -0.027 0.000 0.987 178 N CA -0.641 52.385 53.050 -0.041 0.000 0.912 178 N CB 1.969 40.431 38.487 -0.042 0.000 1.177 178 N HN 0.366 nan 8.380 nan 0.000 0.490 179 M N 2.756 122.345 119.600 -0.017 0.000 2.193 179 M HA 0.153 4.632 4.480 -0.001 0.000 0.342 179 M C 0.821 177.112 176.300 -0.014 0.000 1.413 179 M CA -0.443 54.852 55.300 -0.008 0.000 1.191 179 M CB -0.312 32.291 32.600 0.005 0.000 1.633 179 M HN 0.306 nan 8.290 nan 0.000 0.458 180 V N 0.062 119.964 119.914 -0.020 0.000 4.735 180 V HA 0.674 4.793 4.120 -0.001 0.000 0.274 180 V C -0.213 175.869 176.094 -0.019 0.000 1.331 180 V CA -0.464 61.815 62.300 -0.035 0.000 0.760 180 V CB 1.236 33.035 31.823 -0.041 0.000 1.280 180 V HN 0.701 nan 8.190 nan 0.000 0.416 181 D N -1.532 118.855 120.400 -0.021 0.000 2.890 181 D HA 0.598 5.238 4.640 -0.001 0.000 0.233 181 D C 0.453 176.751 176.300 -0.005 0.000 1.306 181 D CA 0.115 54.118 54.000 0.006 0.000 0.929 181 D CB 2.060 42.886 40.800 0.043 0.000 1.512 181 D HN 0.817 nan 8.370 nan 0.000 0.568 182 A N 3.727 126.547 122.820 -0.001 0.000 2.070 182 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 182 A C 1.567 179.132 177.584 -0.030 0.000 1.159 182 A CA 1.026 53.056 52.037 -0.011 0.000 0.656 182 A CB -0.135 18.865 19.000 0.001 0.000 0.800 182 A HN 0.548 nan 8.150 nan 0.000 0.453 183 M N 0.183 119.769 119.600 -0.023 0.000 2.431 183 M HA 0.040 4.520 4.480 -0.001 0.000 0.237 183 M C 1.628 177.908 176.300 -0.034 0.000 1.130 183 M CA 1.207 56.471 55.300 -0.060 0.000 1.002 183 M CB -1.091 31.477 32.600 -0.054 0.000 1.524 183 M HN 0.571 nan 8.290 nan 0.000 0.482 184 T N -2.554 111.995 114.554 -0.008 0.000 3.067 184 T HA 0.017 4.366 4.350 -0.001 0.000 0.261 184 T C 1.411 176.103 174.700 -0.014 0.000 1.110 184 T CA 0.732 62.837 62.100 0.007 0.000 1.113 184 T CB -0.251 68.612 68.868 -0.008 0.000 0.917 184 T HN 0.167 nan 8.240 nan 0.000 0.499 185 N N 1.929 120.610 118.700 -0.032 0.000 2.453 185 N HA -0.002 4.737 4.740 -0.001 0.000 0.183 185 N C 0.536 176.020 175.510 -0.043 0.000 1.041 185 N CA 0.669 53.698 53.050 -0.035 0.000 0.900 185 N CB -0.189 38.273 38.487 -0.040 0.000 0.961 185 N HN 0.627 nan 8.380 nan 0.000 0.443 186 Q N 0.297 120.062 119.800 -0.058 0.000 2.721 186 Q HA 0.321 4.660 4.340 -0.001 0.000 0.257 186 Q C -2.480 173.494 176.000 -0.043 0.000 1.070 186 Q CA -1.672 54.089 55.803 -0.071 0.000 0.910 186 Q CB 1.311 29.967 28.738 -0.136 0.000 1.163 186 Q HN 0.129 nan 8.270 nan 0.000 0.501 187 P HA -0.036 nan 4.420 nan 0.000 0.269 187 P C -0.906 176.414 177.300 0.034 0.000 1.215 187 P CA -0.537 62.582 63.100 0.032 0.000 0.780 187 P CB 0.621 32.349 31.700 0.046 0.000 0.898 188 L N 3.365 124.622 121.223 0.058 0.000 2.281 188 L HA 0.250 4.589 4.340 -0.001 0.000 0.285 188 L C -0.437 176.513 176.870 0.133 0.000 1.074 188 L CA -0.694 54.161 54.840 0.024 0.000 0.817 188 L CB 0.100 42.074 42.059 -0.141 0.000 1.168 188 L HN 0.186 nan 8.230 nan 0.000 0.434 189 L N 6.693 127.987 121.223 0.118 0.000 2.654 189 L HA 0.329 4.669 4.340 -0.001 0.000 0.271 189 L C 1.144 178.138 176.870 0.207 0.000 1.169 189 L CA 1.591 56.512 54.840 0.134 0.000 0.947 189 L CB -0.060 42.053 42.059 0.089 0.000 1.232 189 L HN 0.901 nan 8.230 nan 0.000 0.486 190 G N 3.358 112.246 108.800 0.147 0.000 2.159 190 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.227 190 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.227 190 G C 0.150 175.014 174.900 -0.061 0.000 0.986 190 G CA 0.194 45.318 45.100 0.041 0.000 0.651 190 G HN 0.567 nan 8.290 nan 0.000 0.523 191 Y N 1.397 121.679 120.300 -0.028 0.000 2.781 191 Y HA 0.370 4.920 4.550 -0.001 0.000 0.326 191 Y C 2.213 178.132 175.900 0.032 0.000 1.019 191 Y CA 0.477 58.554 58.100 -0.038 0.000 1.372 191 Y CB 0.231 38.654 38.460 -0.061 0.000 1.260 191 Y HN 0.175 nan 8.280 nan 0.000 0.546 192 T N 0.321 114.926 114.554 0.085 0.000 2.652 192 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 192 T C 2.079 176.777 174.700 -0.003 0.000 1.039 192 T CA 1.594 63.727 62.100 0.054 0.000 1.153 192 T CB -0.018 68.870 68.868 0.033 0.000 0.863 192 T HN 0.281 nan 8.240 nan 0.000 0.428 193 I N 0.436 120.962 120.570 -0.073 0.000 2.163 193 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 193 I C 2.244 178.118 176.117 -0.406 0.000 1.085 193 I CA 1.627 62.761 61.300 -0.277 0.000 1.347 193 I CB -1.270 36.571 38.000 -0.266 0.000 1.044 193 I HN 0.314 nan 8.210 nan 0.000 0.408 194 Y N 2.305 122.433 120.300 -0.287 0.000 2.069 194 Y HA -0.347 4.202 4.550 -0.001 0.000 0.278 194 Y C 2.767 178.600 175.900 -0.111 0.000 1.175 194 Y CA 2.749 60.744 58.100 -0.174 0.000 1.134 194 Y CB -0.782 37.700 38.460 0.036 0.000 0.965 194 Y HN 0.103 nan 8.280 nan 0.000 0.498 195 T N 1.069 115.574 114.554 -0.082 0.000 2.788 195 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 195 T C 1.868 176.469 174.700 -0.164 0.000 1.044 195 T CA 1.953 63.980 62.100 -0.122 0.000 1.139 195 T CB -0.293 68.619 68.868 0.072 0.000 0.867 195 T HN 0.393 nan 8.240 nan 0.000 0.454 196 M N 0.852 120.374 119.600 -0.130 0.000 2.132 196 M HA 0.034 4.513 4.480 -0.001 0.000 0.263 196 M C 2.857 179.132 176.300 -0.043 0.000 1.065 196 M CA 1.370 56.653 55.300 -0.029 0.000 1.122 196 M CB -0.457 32.217 32.600 0.123 0.000 1.365 196 M HN 0.281 nan 8.290 nan 0.000 0.411 197 A N 0.650 123.289 122.820 -0.302 0.000 1.883 197 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 197 A C 2.134 179.617 177.584 -0.169 0.000 1.186 197 A CA 1.632 53.535 52.037 -0.223 0.000 0.624 197 A CB -0.499 18.213 19.000 -0.481 0.000 0.822 197 A HN 0.269 nan 8.150 nan 0.000 0.444 198 K N -0.427 119.779 120.400 -0.324 0.000 2.152 198 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 198 K C 2.046 178.562 176.600 -0.141 0.000 1.048 198 K CA 1.312 57.439 56.287 -0.267 0.000 0.933 198 K CB -1.141 31.117 32.500 -0.404 0.000 0.721 198 K HN 0.505 nan 8.250 nan 0.000 0.447 199 G N 1.076 109.810 108.800 -0.110 0.000 2.402 199 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.216 199 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.216 199 G C 1.741 176.622 174.900 -0.031 0.000 1.162 199 G CA 1.111 46.178 45.100 -0.055 0.000 0.777 199 G HN 0.355 nan 8.290 nan 0.000 0.539 200 A N 0.680 123.498 122.820 -0.003 0.000 1.903 200 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 200 A C 2.377 179.946 177.584 -0.025 0.000 1.191 200 A CA 1.948 53.984 52.037 -0.002 0.000 0.638 200 A CB -0.616 18.418 19.000 0.057 0.000 0.823 200 A HN 0.461 nan 8.150 nan 0.000 0.451 201 L N -0.250 120.953 121.223 -0.033 0.000 2.083 201 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 201 L C 2.194 179.042 176.870 -0.037 0.000 1.083 201 L CA 2.383 57.202 54.840 -0.036 0.000 0.752 201 L CB -0.610 41.419 42.059 -0.051 0.000 0.899 201 L HN 0.543 nan 8.230 nan 0.000 0.433 202 E N -1.018 119.156 120.200 -0.043 0.000 2.106 202 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 202 E C 2.084 178.665 176.600 -0.031 0.000 0.984 202 E CA 0.897 57.275 56.400 -0.037 0.000 0.806 202 E CB -0.433 29.244 29.700 -0.039 0.000 0.750 202 E HN 0.658 nan 8.360 nan 0.000 0.458 203 G N 1.227 110.007 108.800 -0.032 0.000 2.418 203 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 203 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 203 G C 1.498 176.383 174.900 -0.026 0.000 1.158 203 G CA 0.531 45.612 45.100 -0.032 0.000 0.771 203 G HN 0.164 nan 8.290 nan 0.000 0.545 204 L N 1.184 122.394 121.223 -0.022 0.000 2.042 204 L HA -0.041 4.298 4.340 -0.001 0.000 0.210 204 L C 2.901 179.768 176.870 -0.006 0.000 1.076 204 L CA 2.545 57.386 54.840 0.001 0.000 0.749 204 L CB -1.143 40.925 42.059 0.014 0.000 0.893 204 L HN 0.200 nan 8.230 nan 0.000 0.432 205 T N -0.276 114.266 114.554 -0.020 0.000 2.635 205 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 205 T C 2.010 176.696 174.700 -0.024 0.000 1.040 205 T CA 1.874 63.958 62.100 -0.027 0.000 1.156 205 T CB -0.180 68.670 68.868 -0.029 0.000 0.863 205 T HN 0.366 nan 8.240 nan 0.000 0.430 206 R N 0.531 121.018 120.500 -0.021 0.000 2.061 206 R HA -0.037 4.302 4.340 -0.001 0.000 0.230 206 R C 3.000 179.290 176.300 -0.015 0.000 1.140 206 R CA 1.563 57.651 56.100 -0.020 0.000 0.940 206 R CB -0.705 29.583 30.300 -0.020 0.000 0.839 206 R HN 0.292 nan 8.270 nan 0.000 0.429 207 S N 0.373 116.067 115.700 -0.010 0.000 2.368 207 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 207 S C 2.046 176.651 174.600 0.008 0.000 1.030 207 S CA 1.317 59.517 58.200 -0.001 0.000 0.999 207 S CB -0.119 63.082 63.200 0.002 0.000 0.844 207 S HN 0.437 nan 8.310 nan 0.000 0.459 208 A N 1.096 123.921 122.820 0.009 0.000 1.969 208 A HA 0.296 4.616 4.320 -0.001 0.000 0.218 208 A C 2.429 180.008 177.584 -0.009 0.000 1.169 208 A CA 1.650 53.689 52.037 0.004 0.000 0.635 208 A CB -1.230 17.764 19.000 -0.009 0.000 0.810 208 A HN 0.755 nan 8.150 nan 0.000 0.445 209 A N -0.566 122.243 122.820 -0.019 0.000 1.933 209 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 209 A C 2.113 179.684 177.584 -0.022 0.000 1.175 209 A CA 1.673 53.694 52.037 -0.026 0.000 0.628 209 A CB -0.501 18.479 19.000 -0.034 0.000 0.814 209 A HN 0.579 nan 8.150 nan 0.000 0.444 210 L N -0.270 120.944 121.223 -0.016 0.000 2.023 210 L HA -0.057 4.282 4.340 -0.001 0.000 0.205 210 L C 2.307 179.174 176.870 -0.004 0.000 1.073 210 L CA 2.564 57.396 54.840 -0.013 0.000 0.745 210 L CB -0.509 41.543 42.059 -0.011 0.000 0.900 210 L HN 0.565 nan 8.230 nan 0.000 0.435 211 E N -0.809 119.393 120.200 0.005 0.000 2.152 211 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 211 E C 1.930 178.539 176.600 0.015 0.000 0.983 211 E CA 0.849 57.257 56.400 0.014 0.000 0.818 211 E CB -0.038 29.678 29.700 0.026 0.000 0.758 211 E HN 0.568 nan 8.360 nan 0.000 0.467 212 L N -0.066 121.164 121.223 0.013 0.000 2.592 212 L HA 0.222 4.561 4.340 -0.001 0.000 0.227 212 L C 2.327 179.205 176.870 0.013 0.000 1.127 212 L CA 0.223 55.073 54.840 0.017 0.000 0.884 212 L CB -0.109 41.962 42.059 0.021 0.000 1.065 212 L HN 0.130 nan 8.230 nan 0.000 0.457 213 A N 1.604 124.426 122.820 0.002 0.000 1.917 213 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 213 A C -0.032 177.558 177.584 0.010 0.000 1.182 213 A CA 1.720 53.755 52.037 -0.003 0.000 0.633 213 A CB -1.610 17.378 19.000 -0.020 0.000 0.819 213 A HN 0.302 nan 8.150 nan 0.000 0.448 214 P HA -0.052 nan 4.420 nan 0.000 0.222 214 P C 1.040 178.354 177.300 0.022 0.000 1.147 214 P CA 0.711 63.820 63.100 0.015 0.000 0.790 214 P CB -0.053 31.653 31.700 0.011 0.000 0.780 215 L N -1.349 119.887 121.223 0.020 0.000 2.591 215 L HA 0.095 4.434 4.340 -0.001 0.000 0.228 215 L C 0.516 177.420 176.870 0.057 0.000 1.133 215 L CA 0.338 55.188 54.840 0.018 0.000 0.880 215 L CB -0.616 41.431 42.059 -0.021 0.000 1.033 215 L HN -0.008 nan 8.230 nan 0.000 0.450 216 Q N -0.181 119.660 119.800 0.068 0.000 2.502 216 Q HA -0.200 4.140 4.340 -0.001 0.000 0.273 216 Q C -0.174 175.920 176.000 0.157 0.000 1.127 216 Q CA 0.523 56.390 55.803 0.105 0.000 0.952 216 Q CB -1.919 26.900 28.738 0.136 0.000 1.333 216 Q HN 0.475 nan 8.270 nan 0.000 0.494 217 I N 1.613 122.250 120.570 0.111 0.000 2.337 217 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 217 I C 0.751 176.906 176.117 0.063 0.000 1.046 217 I CA -0.067 61.315 61.300 0.137 0.000 1.324 217 I CB 0.623 38.694 38.000 0.119 0.000 1.409 217 I HN 0.007 nan 8.210 nan 0.000 0.494 218 R N 5.145 125.682 120.500 0.062 0.000 2.410 218 R HA 0.634 4.973 4.340 -0.001 0.000 0.288 218 R C -1.015 175.268 176.300 -0.029 0.000 1.051 218 R CA -0.650 55.452 56.100 0.003 0.000 1.021 218 R CB 1.660 31.960 30.300 -0.000 0.000 1.032 218 R HN 0.355 nan 8.270 nan 0.000 0.481 219 V N 3.726 123.613 119.914 -0.044 0.000 2.488 219 V HA 0.321 4.441 4.120 -0.001 0.000 0.293 219 V C -0.602 175.463 176.094 -0.049 0.000 1.027 219 V CA -0.911 61.353 62.300 -0.061 0.000 0.862 219 V CB 1.412 33.198 31.823 -0.062 0.000 1.008 219 V HN 0.797 nan 8.190 nan 0.000 0.428 220 N N 2.268 120.938 118.700 -0.049 0.000 2.405 220 N HA 0.717 5.456 4.740 -0.001 0.000 0.285 220 N C -0.211 175.281 175.510 -0.030 0.000 1.262 220 N CA -0.408 52.623 53.050 -0.032 0.000 0.773 220 N CB 2.984 41.460 38.487 -0.020 0.000 1.490 220 N HN 0.751 nan 8.380 nan 0.000 0.486 221 G N -0.510 108.279 108.800 -0.018 0.000 2.454 221 G HA2 0.607 4.567 3.960 -0.001 0.000 0.329 221 G HA3 0.607 4.567 3.960 -0.001 0.000 0.329 221 G C -1.119 173.779 174.900 -0.003 0.000 1.177 221 G CA -0.365 44.725 45.100 -0.016 0.000 0.951 221 G HN 0.261 nan 8.290 nan 0.000 0.485 222 V N 0.290 120.203 119.914 -0.002 0.000 2.525 222 V HA 0.719 4.838 4.120 -0.001 0.000 0.299 222 V C 0.326 176.421 176.094 0.003 0.000 1.034 222 V CA -0.499 61.806 62.300 0.008 0.000 0.863 222 V CB 1.893 33.725 31.823 0.016 0.000 0.999 222 V HN 1.058 nan 8.190 nan 0.000 0.423 223 G N 5.614 114.417 108.800 0.004 0.000 2.671 223 G HA2 0.652 4.611 3.960 -0.001 0.000 0.318 223 G HA3 0.652 4.611 3.960 -0.001 0.000 0.318 223 G C -2.990 171.914 174.900 0.006 0.000 1.250 223 G CA -1.523 43.577 45.100 0.000 0.000 1.028 223 G HN 0.477 nan 8.290 nan 0.000 0.501 224 P HA 0.159 nan 4.420 nan 0.000 0.269 224 P C 0.969 178.277 177.300 0.012 0.000 1.215 224 P CA 0.066 63.170 63.100 0.006 0.000 0.780 224 P CB 1.669 33.364 31.700 -0.007 0.000 0.898 225 G N 1.721 110.539 108.800 0.030 0.000 2.549 225 G HA2 0.221 4.180 3.960 -0.001 0.000 0.219 225 G HA3 0.221 4.180 3.960 -0.001 0.000 0.219 225 G C -0.483 174.438 174.900 0.035 0.000 1.677 225 G CA -0.133 45.014 45.100 0.079 0.000 0.929 225 G HN 0.382 nan 8.290 nan 0.000 0.549 226 L N 1.546 122.763 121.223 -0.009 0.000 2.298 226 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 226 L C -0.906 175.930 176.870 -0.058 0.000 1.013 226 L CA -0.328 54.465 54.840 -0.077 0.000 0.824 226 L CB 2.097 44.047 42.059 -0.182 0.000 1.221 226 L HN 0.129 nan 8.230 nan 0.000 0.418 227 S N 1.200 116.874 115.700 -0.042 0.000 2.571 227 S HA 0.342 4.811 4.470 -0.001 0.000 0.284 227 S C 0.040 174.647 174.600 0.012 0.000 1.128 227 S CA -0.724 57.469 58.200 -0.012 0.000 0.970 227 S CB 2.191 65.386 63.200 -0.008 0.000 1.039 227 S HN 0.665 nan 8.310 nan 0.000 0.485 228 V N 0.097 120.038 119.914 0.045 0.000 5.726 228 V HA -0.183 3.936 4.120 -0.001 0.000 0.260 228 V C -0.142 176.026 176.094 0.123 0.000 0.657 228 V CA 0.039 62.392 62.300 0.088 0.000 0.584 228 V CB -2.222 29.638 31.823 0.063 0.000 0.241 228 V HN 0.709 nan 8.190 nan 0.000 0.652 229 L N 2.475 123.801 121.223 0.172 0.000 2.534 229 L HA 0.374 4.713 4.340 -0.001 0.000 0.271 229 L C 0.730 177.823 176.870 0.373 0.000 1.178 229 L CA 0.484 55.466 54.840 0.236 0.000 0.907 229 L CB 1.061 43.229 42.059 0.181 0.000 1.164 229 L HN 0.482 nan 8.230 nan 0.000 0.482 230 V N 5.060 125.123 119.914 0.249 0.000 2.655 230 V HA 0.053 4.172 4.120 -0.001 0.000 0.300 230 V C 0.543 176.769 176.094 0.220 0.000 1.044 230 V CA 0.116 62.527 62.300 0.186 0.000 1.095 230 V CB 0.760 32.670 31.823 0.145 0.000 0.952 230 V HN 0.919 nan 8.190 nan 0.000 0.485 231 D N 2.062 122.458 120.400 -0.006 0.000 2.643 231 D HA 0.022 4.662 4.640 -0.001 0.000 0.244 231 D C 0.251 176.442 176.300 -0.181 0.000 1.257 231 D CA -0.459 53.354 54.000 -0.312 0.000 0.831 231 D CB 0.017 40.281 40.800 -0.892 0.000 1.043 231 D HN 0.633 nan 8.370 nan 0.000 0.488 232 D N 1.343 121.726 120.400 -0.030 0.000 2.934 232 D HA 0.142 4.782 4.640 -0.001 0.000 0.237 232 D C 0.612 176.918 176.300 0.011 0.000 1.158 232 D CA -0.296 53.695 54.000 -0.016 0.000 0.971 232 D CB -0.521 40.290 40.800 0.019 0.000 1.123 232 D HN 0.517 nan 8.370 nan 0.000 0.467 233 M N -3.343 116.252 119.600 -0.007 0.000 2.949 233 M HA 0.530 5.009 4.480 -0.001 0.000 0.270 233 M C -3.150 173.152 176.300 0.003 0.000 1.221 233 M CA -1.916 53.396 55.300 0.020 0.000 0.818 233 M CB 1.117 33.756 32.600 0.065 0.000 1.635 233 M HN -0.413 nan 8.290 nan 0.000 0.492 234 P HA 0.238 nan 4.420 nan 0.000 0.264 234 P C -2.245 175.078 177.300 0.037 0.000 1.193 234 P CA -0.628 62.476 63.100 0.007 0.000 0.763 234 P CB -0.079 31.622 31.700 0.003 0.000 0.810 235 P HA -0.244 nan 4.420 nan 0.000 0.216 235 P C 1.224 178.613 177.300 0.150 0.000 1.153 235 P CA 1.823 64.987 63.100 0.106 0.000 0.858 235 P CB -0.226 31.504 31.700 0.049 0.000 0.789 236 A N -0.788 122.074 122.820 0.070 0.000 1.933 236 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 236 A C 2.342 179.928 177.584 0.004 0.000 1.175 236 A CA 1.776 53.837 52.037 0.040 0.000 0.628 236 A CB -1.635 17.377 19.000 0.020 0.000 0.814 236 A HN 0.050 nan 8.150 nan 0.000 0.444 237 V N -2.191 117.709 119.914 -0.023 0.000 2.244 237 V HA -0.237 3.882 4.120 -0.001 0.000 0.244 237 V C 2.161 178.115 176.094 -0.234 0.000 1.042 237 V CA 1.787 63.994 62.300 -0.154 0.000 1.006 237 V CB -1.057 30.675 31.823 -0.151 0.000 0.641 237 V HN 0.864 nan 8.190 nan 0.000 0.446 238 W N 1.176 122.335 121.300 -0.234 0.000 2.305 238 W HA -0.258 4.402 4.660 -0.001 0.000 0.308 238 W C 2.492 178.965 176.519 -0.076 0.000 1.226 238 W CA 2.339 59.603 57.345 -0.134 0.000 1.253 238 W CB -0.113 29.315 29.460 -0.054 0.000 1.146 238 W HN 0.170 nan 8.180 nan 0.000 0.507 239 E N -0.205 120.054 120.200 0.098 0.000 2.106 239 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 239 E C 2.395 178.921 176.600 -0.123 0.000 0.984 239 E CA 1.758 58.129 56.400 -0.049 0.000 0.806 239 E CB -1.158 28.587 29.700 0.075 0.000 0.750 239 E HN 0.325 nan 8.360 nan 0.000 0.458 240 G N -0.810 107.941 108.800 -0.080 0.000 2.421 240 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 240 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 240 G C 1.471 176.369 174.900 -0.003 0.000 1.143 240 G CA 0.801 45.873 45.100 -0.046 0.000 0.784 240 G HN 0.387 nan 8.290 nan 0.000 0.541 241 H N 0.115 119.104 119.070 -0.134 0.000 2.253 241 H HA -0.042 4.514 4.556 -0.001 0.000 0.296 241 H C 2.969 178.115 175.328 -0.303 0.000 1.074 241 H CA 1.017 56.956 56.048 -0.180 0.000 1.263 241 H CB 0.029 29.696 29.762 -0.158 0.000 1.363 241 H HN 0.153 nan 8.280 nan 0.000 0.489 242 R N 0.357 120.692 120.500 -0.274 0.000 2.189 242 R HA -0.222 4.117 4.340 -0.001 0.000 0.252 242 R C 2.689 178.828 176.300 -0.269 0.000 1.134 242 R CA 2.071 57.946 56.100 -0.375 0.000 0.954 242 R CB -0.486 29.503 30.300 -0.517 0.000 0.890 242 R HN 0.396 nan 8.270 nan 0.000 0.443 243 S N 0.622 116.207 115.700 -0.191 0.000 2.469 243 S HA -0.075 4.395 4.470 -0.001 0.000 0.238 243 S C 1.321 175.855 174.600 -0.109 0.000 0.998 243 S CA 0.907 59.033 58.200 -0.123 0.000 0.957 243 S CB 0.011 63.165 63.200 -0.076 0.000 0.764 243 S HN 0.222 nan 8.310 nan 0.000 0.514 244 K N 1.257 121.573 120.400 -0.140 0.000 2.487 244 K HA 0.243 4.563 4.320 -0.001 0.000 0.192 244 K C 0.092 176.593 176.600 -0.164 0.000 1.027 244 K CA 0.013 56.239 56.287 -0.102 0.000 1.054 244 K CB -0.369 32.118 32.500 -0.022 0.000 0.824 244 K HN 0.325 nan 8.250 nan 0.000 0.510 245 V N 4.102 123.845 119.914 -0.285 0.000 2.439 245 V HA 0.027 4.147 4.120 -0.001 0.000 0.271 245 V C -1.451 174.585 176.094 -0.097 0.000 1.040 245 V CA -1.057 61.111 62.300 -0.220 0.000 1.002 245 V CB 1.090 32.764 31.823 -0.248 0.000 1.000 245 V HN 0.015 nan 8.190 nan 0.000 0.477 246 P HA -0.118 nan 4.420 nan 0.000 0.215 246 P C 0.382 177.605 177.300 -0.128 0.000 1.153 246 P CA 0.666 63.731 63.100 -0.059 0.000 0.853 246 P CB 0.193 31.869 31.700 -0.039 0.000 0.788 247 L N -0.306 120.792 121.223 -0.208 0.000 2.283 247 L HA 0.174 4.514 4.340 -0.001 0.000 0.287 247 L C -0.181 176.420 176.870 -0.448 0.000 1.073 247 L CA -0.267 54.297 54.840 -0.460 0.000 0.822 247 L CB -1.098 40.593 42.059 -0.613 0.000 1.186 247 L HN 0.125 nan 8.230 nan 0.000 0.436 248 Y N 2.088 122.364 120.300 -0.040 0.000 4.894 248 Y HA -0.350 4.200 4.550 -0.001 0.000 0.270 248 Y C 1.074 176.933 175.900 -0.067 0.000 0.930 248 Y CA 0.623 58.694 58.100 -0.047 0.000 1.814 248 Y CB -2.469 35.964 38.460 -0.046 0.000 1.235 248 Y HN 0.734 nan 8.280 nan 0.000 0.480 249 Q N -0.424 119.386 119.800 0.016 0.000 2.435 249 Q HA -0.216 4.124 4.340 -0.001 0.000 0.312 249 Q C 0.238 176.190 176.000 -0.081 0.000 1.333 249 Q CA 1.773 57.545 55.803 -0.050 0.000 0.883 249 Q CB -1.255 27.459 28.738 -0.039 0.000 1.170 249 Q HN 0.836 nan 8.270 nan 0.000 0.443 250 R N -1.445 119.010 120.500 -0.074 0.000 2.716 250 R HA 0.605 4.945 4.340 -0.001 0.000 0.271 250 R C -1.476 174.748 176.300 -0.126 0.000 1.028 250 R CA -0.963 55.056 56.100 -0.135 0.000 0.883 250 R CB 0.985 31.242 30.300 -0.072 0.000 1.250 250 R HN 0.013 nan 8.270 nan 0.000 0.465 251 D N 1.010 121.305 120.400 -0.176 0.000 2.357 251 D HA 0.090 4.729 4.640 -0.001 0.000 0.242 251 D C -0.092 176.192 176.300 -0.027 0.000 1.153 251 D CA -0.355 53.577 54.000 -0.114 0.000 0.918 251 D CB 1.153 41.882 40.800 -0.119 0.000 1.181 251 D HN 0.612 nan 8.370 nan 0.000 0.435 252 S N 0.083 115.782 115.700 -0.002 0.000 2.603 252 S HA 0.327 4.796 4.470 -0.001 0.000 0.268 252 S C 0.440 175.056 174.600 0.026 0.000 1.317 252 S CA -0.602 57.614 58.200 0.027 0.000 1.012 252 S CB 0.571 63.790 63.200 0.032 0.000 0.926 252 S HN 0.664 nan 8.310 nan 0.000 0.539 253 S N 1.408 117.123 115.700 0.026 0.000 2.634 253 S HA 0.588 5.058 4.470 -0.001 0.000 0.261 253 S C 1.367 175.983 174.600 0.026 0.000 1.271 253 S CA -0.444 57.772 58.200 0.027 0.000 0.985 253 S CB 0.437 63.647 63.200 0.016 0.000 0.968 253 S HN 1.301 nan 8.310 nan 0.000 0.568 254 A N 1.128 123.964 122.820 0.027 0.000 1.898 254 A HA 0.221 4.540 4.320 -0.001 0.000 0.216 254 A C 2.393 179.991 177.584 0.025 0.000 1.181 254 A CA 1.582 53.634 52.037 0.025 0.000 0.620 254 A CB -1.707 17.309 19.000 0.026 0.000 0.819 254 A HN 1.331 nan 8.150 nan 0.000 0.442 255 A N -0.158 122.676 122.820 0.023 0.000 1.933 255 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 255 A C 1.838 179.438 177.584 0.026 0.000 1.175 255 A CA 1.693 53.745 52.037 0.025 0.000 0.628 255 A CB -0.555 18.457 19.000 0.021 0.000 0.814 255 A HN 0.633 nan 8.150 nan 0.000 0.444 256 E N -0.673 119.542 120.200 0.025 0.000 2.265 256 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 256 E C 1.741 178.361 176.600 0.033 0.000 0.996 256 E CA 1.119 57.538 56.400 0.031 0.000 0.832 256 E CB -0.085 29.638 29.700 0.039 0.000 0.756 256 E HN 0.474 nan 8.360 nan 0.000 0.491 257 V N 0.223 120.155 119.914 0.030 0.000 2.436 257 V HA -0.161 3.959 4.120 -0.001 0.000 0.240 257 V C 2.307 178.420 176.094 0.032 0.000 1.040 257 V CA 1.490 63.807 62.300 0.029 0.000 1.052 257 V CB -0.044 31.792 31.823 0.022 0.000 0.707 257 V HN 0.328 nan 8.190 nan 0.000 0.469 258 S N -0.067 115.651 115.700 0.031 0.000 2.419 258 S HA -0.242 4.227 4.470 -0.001 0.000 0.233 258 S C 1.533 176.159 174.600 0.043 0.000 1.016 258 S CA 1.623 59.842 58.200 0.031 0.000 0.974 258 S CB -0.506 62.711 63.200 0.028 0.000 0.786 258 S HN 0.563 nan 8.310 nan 0.000 0.492 259 D N 1.384 121.813 120.400 0.049 0.000 2.178 259 D HA 0.001 4.641 4.640 -0.001 0.000 0.202 259 D C 2.036 178.395 176.300 0.099 0.000 0.974 259 D CA 0.870 54.909 54.000 0.065 0.000 0.841 259 D CB -0.243 40.586 40.800 0.049 0.000 0.953 259 D HN 0.395 nan 8.370 nan 0.000 0.478 260 V N 0.514 120.479 119.914 0.087 0.000 2.323 260 V HA -0.174 3.945 4.120 -0.001 0.000 0.244 260 V C 2.691 178.867 176.094 0.137 0.000 1.041 260 V CA 0.832 63.204 62.300 0.121 0.000 1.025 260 V CB -0.523 31.346 31.823 0.077 0.000 0.656 260 V HN 0.033 nan 8.190 nan 0.000 0.451 261 V N 0.024 119.982 119.914 0.074 0.000 2.255 261 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 261 V C 2.347 178.458 176.094 0.027 0.000 1.051 261 V CA 2.163 64.484 62.300 0.035 0.000 1.018 261 V CB -0.634 31.193 31.823 0.008 0.000 0.641 261 V HN 0.390 nan 8.190 nan 0.000 0.445 262 I N -0.629 119.969 120.570 0.047 0.000 2.163 262 I HA -0.244 3.926 4.170 -0.001 0.000 0.243 262 I C 2.169 178.336 176.117 0.083 0.000 1.085 262 I CA 1.617 62.945 61.300 0.046 0.000 1.347 262 I CB -0.808 37.233 38.000 0.068 0.000 1.044 262 I HN 0.343 nan 8.210 nan 0.000 0.408 263 F N 0.940 120.899 119.950 0.016 0.000 2.069 263 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 263 F C 2.282 178.097 175.800 0.025 0.000 1.113 263 F CA 1.713 59.727 58.000 0.024 0.000 1.214 263 F CB -0.571 38.442 39.000 0.022 0.000 0.978 263 F HN -0.054 nan 8.300 nan 0.000 0.474 264 L N -0.564 120.586 121.223 -0.121 0.000 2.189 264 L HA -0.312 4.028 4.340 -0.001 0.000 0.214 264 L C 2.346 179.099 176.870 -0.195 0.000 1.097 264 L CA 1.286 56.012 54.840 -0.191 0.000 0.764 264 L CB -1.002 41.046 42.059 -0.018 0.000 0.900 264 L HN 0.337 nan 8.230 nan 0.000 0.436 265 C N -0.957 118.262 119.300 -0.136 0.000 2.563 265 C HA 0.039 4.498 4.460 -0.001 0.000 0.268 265 C C 1.863 176.817 174.990 -0.060 0.000 1.365 265 C CA -0.210 58.755 59.018 -0.088 0.000 1.754 265 C CB -0.814 26.863 27.740 -0.107 0.000 1.932 265 C HN 0.560 nan 8.230 nan 0.000 0.536 266 S N 1.416 117.033 115.700 -0.137 0.000 2.585 266 S HA 0.152 4.621 4.470 -0.001 0.000 0.273 266 S C 1.167 175.682 174.600 -0.142 0.000 1.339 266 S CA 0.385 58.524 58.200 -0.101 0.000 1.028 266 S CB 0.919 64.068 63.200 -0.085 0.000 0.906 266 S HN 0.572 nan 8.310 nan 0.000 0.528 267 S N 2.040 117.701 115.700 -0.065 0.000 2.469 267 S HA -0.098 4.371 4.470 -0.001 0.000 0.238 267 S C 1.399 175.965 174.600 -0.056 0.000 0.998 267 S CA 0.779 58.950 58.200 -0.048 0.000 0.957 267 S CB -0.524 62.662 63.200 -0.024 0.000 0.764 267 S HN 0.810 nan 8.310 nan 0.000 0.514 268 K N 1.208 121.559 120.400 -0.082 0.000 2.283 268 K HA 0.163 4.483 4.320 -0.001 0.000 0.202 268 K C 1.556 178.079 176.600 -0.128 0.000 1.048 268 K CA 0.921 57.181 56.287 -0.044 0.000 0.948 268 K CB -0.216 32.333 32.500 0.081 0.000 0.742 268 K HN 0.522 nan 8.250 nan 0.000 0.458 269 A N 1.306 123.928 122.820 -0.331 0.000 2.507 269 A HA 0.024 4.343 4.320 -0.001 0.000 0.270 269 A C 1.243 178.768 177.584 -0.098 0.000 1.318 269 A CA -0.232 51.611 52.037 -0.323 0.000 0.924 269 A CB -0.237 18.386 19.000 -0.628 0.000 1.061 269 A HN 0.272 nan 8.150 nan 0.000 0.516 270 K N -1.700 118.686 120.400 -0.022 0.000 2.525 270 K HA -0.032 4.287 4.320 -0.001 0.000 0.192 270 K C 0.833 177.494 176.600 0.103 0.000 1.029 270 K CA 0.814 57.119 56.287 0.030 0.000 1.029 270 K CB -0.285 32.239 32.500 0.040 0.000 0.814 270 K HN 0.368 nan 8.250 nan 0.000 0.503 271 Y N 1.432 121.728 120.300 -0.008 0.000 2.458 271 Y HA 0.356 4.906 4.550 -0.001 0.000 0.256 271 Y C 0.016 175.923 175.900 0.011 0.000 1.159 271 Y CA -0.979 57.126 58.100 0.009 0.000 1.261 271 Y CB 0.540 39.010 38.460 0.018 0.000 1.119 271 Y HN -0.085 nan 8.280 nan 0.000 0.524 272 I N 0.748 121.335 120.570 0.027 0.000 2.342 272 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 272 I C 0.156 176.240 176.117 -0.056 0.000 1.010 272 I CA -0.084 61.213 61.300 -0.005 0.000 1.308 272 I CB 1.329 39.354 38.000 0.041 0.000 1.400 272 I HN -0.102 nan 8.210 nan 0.000 0.488 273 T N 3.287 117.795 114.554 -0.076 0.000 2.885 273 T HA 0.527 4.876 4.350 -0.001 0.000 0.322 273 T C 0.324 174.992 174.700 -0.055 0.000 1.387 273 T CA 0.267 62.326 62.100 -0.067 0.000 1.041 273 T CB 1.504 70.321 68.868 -0.085 0.000 1.287 273 T HN 0.977 nan 8.240 nan 0.000 0.491 274 G N 1.786 110.561 108.800 -0.042 0.000 2.153 274 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.252 274 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.252 274 G C 0.287 175.174 174.900 -0.023 0.000 0.994 274 G CA 1.296 46.377 45.100 -0.033 0.000 0.698 274 G HN 1.470 nan 8.290 nan 0.000 0.521 275 T N -2.688 111.856 114.554 -0.016 0.000 2.926 275 T HA 0.697 5.046 4.350 -0.001 0.000 0.289 275 T C 0.007 174.707 174.700 -0.001 0.000 1.054 275 T CA -0.129 61.968 62.100 -0.005 0.000 1.015 275 T CB 2.534 71.407 68.868 0.009 0.000 1.167 275 T HN 0.662 nan 8.240 nan 0.000 0.526 276 C N 1.481 120.783 119.300 0.003 0.000 2.493 276 C HA 0.839 5.298 4.460 -0.001 0.000 0.326 276 C C -0.473 174.526 174.990 0.016 0.000 1.200 276 C CA -0.544 58.476 59.018 0.004 0.000 1.739 276 C CB 1.304 29.041 27.740 -0.005 0.000 2.300 276 C HN 0.811 nan 8.230 nan 0.000 0.500 277 V N 3.218 123.144 119.914 0.021 0.000 2.443 277 V HA 0.333 4.452 4.120 -0.001 0.000 0.293 277 V C -0.202 175.902 176.094 0.017 0.000 1.021 277 V CA -0.694 61.622 62.300 0.027 0.000 0.848 277 V CB 1.321 33.173 31.823 0.049 0.000 0.998 277 V HN 0.808 nan 8.190 nan 0.000 0.424 278 K N 3.108 123.514 120.400 0.010 0.000 2.350 278 K HA 0.510 4.830 4.320 -0.001 0.000 0.279 278 K C -0.723 175.884 176.600 0.012 0.000 1.027 278 K CA -0.337 55.954 56.287 0.007 0.000 0.969 278 K CB 1.563 34.063 32.500 0.000 0.000 0.954 278 K HN 0.453 nan 8.250 nan 0.000 0.474 279 V N 4.011 123.934 119.914 0.016 0.000 2.320 279 V HA 0.068 4.187 4.120 -0.001 0.000 0.268 279 V C -0.261 175.846 176.094 0.023 0.000 1.021 279 V CA -0.437 61.874 62.300 0.019 0.000 0.813 279 V CB 0.527 32.364 31.823 0.024 0.000 1.054 279 V HN 0.959 nan 8.190 nan 0.000 0.444 280 D N 2.060 122.474 120.400 0.023 0.000 2.523 280 D HA 0.126 4.765 4.640 -0.001 0.000 0.269 280 D C 1.198 177.520 176.300 0.038 0.000 1.374 280 D CA 0.453 54.479 54.000 0.044 0.000 0.820 280 D CB 0.446 41.283 40.800 0.062 0.000 1.211 280 D HN 0.720 nan 8.370 nan 0.000 0.502 281 G N 0.738 109.534 108.800 -0.007 0.000 2.225 281 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.267 281 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.267 281 G C 1.299 176.167 174.900 -0.053 0.000 1.024 281 G CA 0.825 45.883 45.100 -0.070 0.000 0.784 281 G HN 1.440 nan 8.290 nan 0.000 0.507 282 G N -1.704 107.087 108.800 -0.014 0.000 2.155 282 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.257 282 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.257 282 G C 1.011 175.949 174.900 0.063 0.000 0.983 282 G CA 1.312 46.412 45.100 -0.000 0.000 0.676 282 G HN 1.498 nan 8.290 nan 0.000 0.528 283 Y N 2.559 122.819 120.300 -0.066 0.000 2.151 283 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 283 Y C 2.878 178.748 175.900 -0.050 0.000 1.166 283 Y CA 2.386 60.450 58.100 -0.061 0.000 1.163 283 Y CB -0.679 37.742 38.460 -0.065 0.000 0.974 283 Y HN 0.666 nan 8.280 nan 0.000 0.511 284 S N -0.528 115.091 115.700 -0.135 0.000 2.469 284 S HA -0.153 4.316 4.470 -0.001 0.000 0.238 284 S C 1.838 176.357 174.600 -0.134 0.000 0.998 284 S CA 1.269 59.355 58.200 -0.190 0.000 0.957 284 S CB -1.018 62.115 63.200 -0.112 0.000 0.764 284 S HN 0.510 nan 8.310 nan 0.000 0.514 285 L N 2.185 123.360 121.223 -0.080 0.000 2.551 285 L HA 0.087 4.427 4.340 -0.001 0.000 0.228 285 L C 1.469 178.304 176.870 -0.059 0.000 1.153 285 L CA 0.538 55.344 54.840 -0.057 0.000 0.851 285 L CB -1.247 40.792 42.059 -0.032 0.000 0.959 285 L HN 0.479 nan 8.230 nan 0.000 0.451 286 T N -0.676 113.825 114.554 -0.088 0.000 2.902 286 T HA 0.579 4.928 4.350 -0.001 0.000 0.280 286 T C -0.004 174.645 174.700 -0.085 0.000 0.992 286 T CA -0.817 61.247 62.100 -0.060 0.000 1.015 286 T CB 1.823 70.694 68.868 0.006 0.000 1.044 286 T HN 0.337 nan 8.240 nan 0.000 0.520 287 R N -0.091 120.382 120.500 -0.046 0.000 2.799 287 R HA 0.794 5.134 4.340 -0.001 0.000 0.270 287 R C -0.467 175.822 176.300 -0.018 0.000 1.010 287 R CA -1.272 54.804 56.100 -0.041 0.000 0.916 287 R CB 1.200 31.482 30.300 -0.030 0.000 1.228 287 R HN 0.790 nan 8.270 nan 0.000 0.469 288 A N 0.000 122.812 122.820 -0.014 0.000 2.254 288 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.038 52.037 0.003 0.000 0.836 288 A CB 0.000 19.002 19.000 0.003 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486