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 2b4r_1_R DATA FIRST_RESID 3 DATA SEQUENCE ATKLGINGFG RIGRLVFRAA FGRKDIEVVA INDPFMDLNH LCYLLKYDSV DATA SEQUENCE HGQFPCEVTH ADGFLLIGEK KVSVFAEKDP SQIPWGKCQV DVVCESTGVF DATA SEQUENCE LTKELASSHL KGGAKKVIMS APPKDDTPIY VMGINHHQYD TKQLIVSNAS DATA SEQUENCE CTTNCLAPLA KVINDRFGIV EGLMTTVHAS TANQLVVDGP SKGGKDWRAG DATA SEQUENCE RCALSNIIPA STGAAKAVGK VLPELNGKLT GVAFRVPIGT VSVVDLVCRL DATA SEQUENCE QKPAKYEEVA LEIKKAAEGP LKGILGYTED EVVSQDFVHD NRSSIFDMKA DATA SEQUENCE GLALNDNFFK LVSWYDNEWG YSNRVLDLAV HITT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.574 177.584 -0.017 0.000 1.274 3 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 3 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 4 T N 3.094 117.632 114.554 -0.027 0.000 2.853 4 T HA 0.189 4.538 4.350 -0.002 0.000 0.298 4 T C 0.291 174.979 174.700 -0.020 0.000 0.978 4 T CA 0.624 62.705 62.100 -0.031 0.000 1.152 4 T CB 0.112 68.950 68.868 -0.050 0.000 0.914 4 T HN 0.484 nan 8.240 nan 0.000 0.539 5 K N 3.253 123.647 120.400 -0.009 0.000 2.267 5 K HA 0.370 4.689 4.320 -0.002 0.000 0.282 5 K C -0.520 176.079 176.600 -0.002 0.000 1.078 5 K CA -0.696 55.599 56.287 0.013 0.000 0.903 5 K CB 0.842 33.365 32.500 0.038 0.000 1.111 5 K HN 0.318 nan 8.250 nan 0.000 0.475 6 L N 2.079 123.305 121.223 0.004 0.000 2.307 6 L HA 0.497 4.836 4.340 -0.002 0.000 0.282 6 L C -0.040 176.842 176.870 0.020 0.000 1.051 6 L CA 0.107 54.934 54.840 -0.021 0.000 0.804 6 L CB 1.507 43.558 42.059 -0.014 0.000 1.197 6 L HN 0.653 nan 8.230 nan 0.000 0.431 7 G N 5.221 113.957 108.800 -0.107 0.000 2.420 7 G HA2 0.651 4.609 3.960 -0.002 0.000 0.331 7 G HA3 0.651 4.609 3.960 -0.002 0.000 0.331 7 G C -1.155 173.673 174.900 -0.120 0.000 1.168 7 G CA -0.506 44.527 45.100 -0.112 0.000 0.936 7 G HN 0.581 nan 8.290 nan 0.000 0.479 8 I N 1.469 122.148 120.570 0.181 0.000 2.418 8 I HA 0.222 4.390 4.170 -0.002 0.000 0.287 8 I C -0.769 175.585 176.117 0.395 0.000 1.008 8 I CA -0.832 60.616 61.300 0.247 0.000 1.104 8 I CB 2.193 40.433 38.000 0.401 0.000 1.264 8 I HN 0.307 nan 8.210 nan 0.000 0.438 9 N N 4.720 123.607 118.700 0.312 0.000 2.476 9 N HA 0.624 5.362 4.740 -0.002 0.000 0.257 9 N C -0.316 175.418 175.510 0.375 0.000 0.970 9 N CA 0.077 53.388 53.050 0.435 0.000 0.938 9 N CB 1.434 40.220 38.487 0.498 0.000 1.144 9 N HN 0.834 nan 8.380 nan 0.000 0.500 10 G N 2.918 111.946 108.800 0.379 0.000 3.055 10 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.654 10 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.654 10 G C -0.802 174.310 174.900 0.353 0.000 1.134 10 G CA -0.769 44.528 45.100 0.327 0.000 1.049 10 G HN 0.487 nan 8.290 nan 0.000 0.458 11 F N 3.691 123.729 119.950 0.147 0.000 2.759 11 F HA 0.544 5.069 4.527 -0.004 0.000 0.322 11 F C 1.135 176.984 175.800 0.080 0.000 1.199 11 F CA -0.066 57.995 58.000 0.103 0.000 1.272 11 F CB -0.025 39.007 39.000 0.054 0.000 1.467 11 F HN 0.601 nan 8.300 nan 0.000 0.561 12 G N 1.104 109.926 108.800 0.036 0.000 2.945 12 G HA2 0.154 4.113 3.960 -0.002 0.000 0.156 12 G HA3 0.154 4.113 3.960 -0.002 0.000 0.156 12 G C 1.084 175.954 174.900 -0.049 0.000 1.375 12 G CA -0.319 44.780 45.100 -0.002 0.000 1.039 12 G HN 0.100 nan 8.290 nan 0.000 0.586 13 R N -0.555 119.954 120.500 0.015 0.000 2.073 13 R HA -0.016 4.322 4.340 -0.002 0.000 0.234 13 R C 2.413 178.749 176.300 0.061 0.000 1.134 13 R CA 0.886 57.013 56.100 0.045 0.000 0.952 13 R CB -0.937 29.413 30.300 0.082 0.000 0.850 13 R HN 0.397 nan 8.270 nan 0.000 0.433 14 I N -0.278 120.341 120.570 0.083 0.000 2.277 14 I HA -0.049 4.120 4.170 -0.002 0.000 0.243 14 I C 2.414 178.594 176.117 0.105 0.000 1.094 14 I CA 1.329 62.705 61.300 0.125 0.000 1.393 14 I CB -1.852 36.249 38.000 0.168 0.000 1.078 14 I HN 0.187 nan 8.210 nan 0.000 0.417 15 G N 1.343 110.195 108.800 0.088 0.000 2.476 15 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.218 15 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.218 15 G C 1.892 176.775 174.900 -0.028 0.000 1.164 15 G CA 0.552 45.725 45.100 0.121 0.000 0.768 15 G HN 0.322 nan 8.290 nan 0.000 0.560 16 R N -0.371 119.911 120.500 -0.363 0.000 2.090 16 R HA 0.150 4.489 4.340 -0.002 0.000 0.228 16 R C 2.597 178.926 176.300 0.049 0.000 1.110 16 R CA 0.678 56.467 56.100 -0.518 0.000 0.973 16 R CB -0.340 29.588 30.300 -0.620 0.000 0.869 16 R HN 0.352 nan 8.270 nan 0.000 0.440 17 L N 0.077 121.367 121.223 0.113 0.000 2.270 17 L HA -0.050 4.289 4.340 -0.002 0.000 0.210 17 L C 2.251 179.262 176.870 0.235 0.000 1.104 17 L CA 0.327 55.332 54.840 0.275 0.000 0.804 17 L CB -0.118 42.094 42.059 0.255 0.000 0.937 17 L HN -0.026 nan 8.230 nan 0.000 0.450 18 V N -0.210 119.796 119.914 0.154 0.000 2.343 18 V HA -0.314 3.804 4.120 -0.002 0.000 0.247 18 V C 2.252 178.468 176.094 0.202 0.000 1.051 18 V CA 1.908 64.270 62.300 0.104 0.000 1.036 18 V CB -0.524 31.362 31.823 0.104 0.000 0.654 18 V HN 0.349 nan 8.190 nan 0.000 0.451 19 F N 0.977 121.047 119.950 0.200 0.000 2.161 19 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 19 F C 2.580 178.606 175.800 0.375 0.000 1.089 19 F CA 2.207 60.391 58.000 0.306 0.000 1.282 19 F CB -0.145 39.103 39.000 0.413 0.000 1.010 19 F HN -0.049 nan 8.300 nan 0.000 0.485 20 R N -0.018 120.835 120.500 0.588 0.000 2.073 20 R HA -0.029 4.309 4.340 -0.002 0.000 0.229 20 R C 2.384 178.924 176.300 0.400 0.000 1.120 20 R CA 1.143 57.579 56.100 0.560 0.000 0.967 20 R CB -0.578 30.058 30.300 0.559 0.000 0.862 20 R HN 0.308 nan 8.270 nan 0.000 0.436 21 A N 0.484 123.473 122.820 0.282 0.000 1.969 21 A HA -0.051 4.267 4.320 -0.002 0.000 0.218 21 A C 2.239 179.836 177.584 0.021 0.000 1.169 21 A CA 1.515 53.581 52.037 0.048 0.000 0.635 21 A CB -0.602 18.140 19.000 -0.430 0.000 0.810 21 A HN 0.505 nan 8.150 nan 0.000 0.445 22 A N -1.373 121.458 122.820 0.018 0.000 2.015 22 A HA 0.014 4.333 4.320 -0.002 0.000 0.219 22 A C 1.884 179.480 177.584 0.020 0.000 1.163 22 A CA 1.301 53.324 52.037 -0.024 0.000 0.646 22 A CB -0.666 18.292 19.000 -0.069 0.000 0.806 22 A HN 0.631 nan 8.150 nan 0.000 0.448 23 F N 1.240 121.144 119.950 -0.075 0.000 2.250 23 F HA -0.034 4.493 4.527 0.000 0.000 0.301 23 F C 1.966 177.756 175.800 -0.017 0.000 1.077 23 F CA 1.237 59.216 58.000 -0.035 0.000 1.348 23 F CB -0.371 38.652 39.000 0.038 0.000 1.040 23 F HN 0.181 nan 8.300 nan 0.000 0.509 24 G N 0.258 109.004 108.800 -0.091 0.000 3.088 24 G HA2 0.080 4.039 3.960 -0.002 0.000 0.217 24 G HA3 0.080 4.039 3.960 -0.002 0.000 0.217 24 G C 0.445 175.273 174.900 -0.120 0.000 1.159 24 G CA -0.358 44.646 45.100 -0.160 0.000 0.760 24 G HN -0.023 nan 8.290 nan 0.000 0.550 25 R N 0.418 120.857 120.500 -0.101 0.000 2.387 25 R HA 0.339 4.678 4.340 -0.002 0.000 0.314 25 R C 0.491 176.739 176.300 -0.086 0.000 0.958 25 R CA -0.692 55.357 56.100 -0.085 0.000 0.846 25 R CB 1.988 32.242 30.300 -0.077 0.000 1.147 25 R HN 0.038 nan 8.270 nan 0.000 0.447 26 K N 2.022 122.376 120.400 -0.077 0.000 2.076 26 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 26 K C 1.048 177.618 176.600 -0.050 0.000 1.051 26 K CA 1.879 58.128 56.287 -0.064 0.000 0.949 26 K CB 0.049 32.516 32.500 -0.056 0.000 0.726 26 K HN 0.564 nan 8.250 nan 0.000 0.443 27 D N -0.077 120.294 120.400 -0.049 0.000 2.378 27 D HA -0.099 4.539 4.640 -0.002 0.000 0.222 27 D C 0.459 176.732 176.300 -0.044 0.000 0.980 27 D CA 0.474 54.449 54.000 -0.043 0.000 0.907 27 D CB -0.100 40.674 40.800 -0.043 0.000 0.899 27 D HN 0.383 nan 8.370 nan 0.000 0.527 28 I N -0.791 119.750 120.570 -0.049 0.000 2.656 28 I HA 0.329 4.497 4.170 -0.002 0.000 0.292 28 I C -1.792 174.300 176.117 -0.041 0.000 1.144 28 I CA -0.772 60.500 61.300 -0.047 0.000 1.038 28 I CB 2.470 40.434 38.000 -0.061 0.000 1.244 28 I HN -0.201 nan 8.210 nan 0.000 0.420 29 E N 6.018 126.202 120.200 -0.027 0.000 2.292 29 E HA 0.442 4.791 4.350 -0.002 0.000 0.272 29 E C -1.697 174.903 176.600 0.000 0.000 0.881 29 E CA -0.760 55.629 56.400 -0.019 0.000 0.754 29 E CB 2.523 32.224 29.700 0.003 0.000 1.201 29 E HN 0.437 nan 8.360 nan 0.000 0.425 30 V N 4.876 124.779 119.914 -0.019 0.000 2.455 30 V HA 0.060 4.179 4.120 -0.002 0.000 0.273 30 V C 1.146 177.325 176.094 0.142 0.000 1.045 30 V CA -0.020 62.321 62.300 0.068 0.000 0.976 30 V CB 0.886 32.761 31.823 0.087 0.000 0.993 30 V HN 0.664 nan 8.190 nan 0.000 0.475 31 V N 1.795 121.814 119.914 0.175 0.000 3.645 31 V HA 0.779 4.897 4.120 -0.002 0.000 0.275 31 V C 0.550 176.797 176.094 0.255 0.000 1.356 31 V CA 0.656 63.074 62.300 0.197 0.000 1.051 31 V CB 0.259 32.184 31.823 0.170 0.000 0.828 31 V HN 0.924 nan 8.190 nan 0.000 0.441 32 A N 0.177 123.187 122.820 0.317 0.000 2.566 32 A HA 0.848 5.166 4.320 -0.002 0.000 0.297 32 A C -1.307 176.524 177.584 0.412 0.000 1.059 32 A CA -0.479 51.786 52.037 0.380 0.000 0.691 32 A CB 1.601 20.988 19.000 0.645 0.000 1.282 32 A HN 0.302 nan 8.150 nan 0.000 0.401 33 I N 1.383 122.076 120.570 0.205 0.000 2.608 33 I HA 0.428 4.597 4.170 -0.002 0.000 0.295 33 I C -0.510 175.699 176.117 0.155 0.000 1.049 33 I CA -0.695 60.680 61.300 0.125 0.000 1.063 33 I CB 2.571 40.366 38.000 -0.342 0.000 1.248 33 I HN 0.709 nan 8.210 nan 0.000 0.424 34 N N 3.566 122.427 118.700 0.270 0.000 2.314 34 N HA 0.455 5.194 4.740 -0.002 0.000 0.294 34 N C -1.835 173.795 175.510 0.199 0.000 1.029 34 N CA -0.344 52.826 53.050 0.200 0.000 0.845 34 N CB 1.567 40.169 38.487 0.192 0.000 1.321 34 N HN 0.498 nan 8.380 nan 0.000 0.481 35 D N 3.481 123.952 120.400 0.118 0.000 2.419 35 D HA 0.207 4.846 4.640 -0.002 0.000 0.219 35 D C -2.303 174.023 176.300 0.044 0.000 1.349 35 D CA -1.143 52.953 54.000 0.159 0.000 0.964 35 D CB 2.097 43.026 40.800 0.214 0.000 1.463 35 D HN 0.352 nan 8.370 nan 0.000 0.573 36 P HA 0.061 nan 4.420 nan 0.000 0.237 36 P C 0.647 177.681 177.300 -0.442 0.000 1.178 36 P CA 0.232 63.142 63.100 -0.318 0.000 0.766 36 P CB -0.066 31.326 31.700 -0.513 0.000 0.876 37 F N 0.114 120.097 119.950 0.055 0.000 2.916 37 F HA 0.458 4.983 4.527 -0.004 0.000 0.294 37 F C 0.981 176.803 175.800 0.036 0.000 1.189 37 F CA -0.114 57.917 58.000 0.051 0.000 1.369 37 F CB 0.087 39.119 39.000 0.053 0.000 0.961 37 F HN -0.151 nan 8.300 nan 0.000 0.508 38 M N 1.778 121.446 119.600 0.113 0.000 2.362 38 M HA 0.146 4.624 4.480 -0.002 0.000 0.242 38 M C -1.897 174.425 176.300 0.038 0.000 0.995 38 M CA -0.655 54.678 55.300 0.057 0.000 0.904 38 M CB 1.044 33.646 32.600 0.003 0.000 2.202 38 M HN 0.180 nan 8.290 nan 0.000 0.464 39 D N 2.726 123.176 120.400 0.084 0.000 2.411 39 D HA 0.220 4.859 4.640 -0.002 0.000 0.251 39 D C 0.777 177.050 176.300 -0.045 0.000 1.201 39 D CA -0.710 53.289 54.000 -0.001 0.000 0.996 39 D CB 0.848 41.645 40.800 -0.005 0.000 1.101 39 D HN 0.510 nan 8.370 nan 0.000 0.504 40 L N 0.799 121.925 121.223 -0.163 0.000 2.046 40 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 40 L C 1.535 178.241 176.870 -0.273 0.000 1.077 40 L CA 1.874 56.548 54.840 -0.276 0.000 0.747 40 L CB -1.308 40.489 42.059 -0.437 0.000 0.896 40 L HN 0.522 nan 8.230 nan 0.000 0.432 41 N N -1.512 117.028 118.700 -0.266 0.000 2.120 41 N HA -0.258 4.481 4.740 -0.002 0.000 0.188 41 N C 1.956 177.554 175.510 0.146 0.000 1.024 41 N CA 2.027 55.055 53.050 -0.037 0.000 0.852 41 N CB -0.911 37.598 38.487 0.037 0.000 1.003 41 N HN 0.646 nan 8.380 nan 0.000 0.424 42 H N 0.467 119.554 119.070 0.027 0.000 2.357 42 H HA 0.090 4.645 4.556 -0.001 0.000 0.301 42 H C 2.248 177.679 175.328 0.171 0.000 1.082 42 H CA 0.728 56.842 56.048 0.109 0.000 1.342 42 H CB 0.041 29.850 29.762 0.078 0.000 1.389 42 H HN 0.111 nan 8.280 nan 0.000 0.511 43 L N 0.266 121.587 121.223 0.163 0.000 2.043 43 L HA -0.251 4.087 4.340 -0.002 0.000 0.212 43 L C 2.337 179.278 176.870 0.119 0.000 1.075 43 L CA 1.689 56.587 54.840 0.096 0.000 0.752 43 L CB -0.457 41.578 42.059 -0.040 0.000 0.891 43 L HN 0.455 nan 8.230 nan 0.000 0.432 44 C N -1.094 118.265 119.300 0.098 0.000 2.422 44 C HA -0.180 4.278 4.460 -0.002 0.000 0.279 44 C C 2.533 177.597 174.990 0.123 0.000 1.305 44 C CA 0.777 59.840 59.018 0.075 0.000 1.757 44 C CB -1.180 26.645 27.740 0.141 0.000 1.962 44 C HN 0.744 nan 8.230 nan 0.000 0.499 45 Y N 1.328 121.705 120.300 0.129 0.000 2.184 45 Y HA -0.044 4.501 4.550 -0.008 0.000 0.290 45 Y C 2.121 178.147 175.900 0.210 0.000 1.129 45 Y CA 1.426 59.650 58.100 0.206 0.000 1.144 45 Y CB -0.523 38.095 38.460 0.264 0.000 0.995 45 Y HN 0.200 nan 8.280 nan 0.000 0.513 46 L N -0.435 120.830 121.223 0.070 0.000 2.201 46 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 46 L C 2.213 179.026 176.870 -0.096 0.000 1.105 46 L CA 0.723 55.524 54.840 -0.066 0.000 0.775 46 L CB -0.443 41.637 42.059 0.036 0.000 0.913 46 L HN 0.330 nan 8.230 nan 0.000 0.440 47 L N 0.055 121.232 121.223 -0.076 0.000 2.127 47 L HA -0.131 4.208 4.340 -0.002 0.000 0.203 47 L C 2.492 179.276 176.870 -0.144 0.000 1.080 47 L CA 1.619 56.374 54.840 -0.141 0.000 0.768 47 L CB -0.445 41.479 42.059 -0.225 0.000 0.924 47 L HN 0.102 nan 8.230 nan 0.000 0.444 48 K N -1.448 118.823 120.400 -0.216 0.000 2.057 48 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 48 K C -0.377 175.973 176.600 -0.416 0.000 1.050 48 K CA 1.056 57.143 56.287 -0.334 0.000 0.935 48 K CB -0.100 32.102 32.500 -0.497 0.000 0.715 48 K HN 0.201 nan 8.250 nan 0.000 0.439 49 Y N 0.641 120.847 120.300 -0.156 0.000 2.352 49 Y HA 0.338 4.891 4.550 0.005 0.000 0.339 49 Y C -0.728 175.089 175.900 -0.138 0.000 0.992 49 Y CA -1.353 56.645 58.100 -0.170 0.000 1.100 49 Y CB 1.678 39.946 38.460 -0.320 0.000 1.192 49 Y HN -0.009 nan 8.280 nan 0.000 0.458 50 D N 0.920 121.379 120.400 0.098 0.000 2.863 50 D HA 0.200 4.839 4.640 -0.002 0.000 0.245 50 D C -0.105 176.220 176.300 0.041 0.000 1.211 50 D CA -0.138 53.900 54.000 0.064 0.000 0.888 50 D CB 2.081 42.936 40.800 0.092 0.000 1.483 50 D HN 0.548 nan 8.370 nan 0.000 0.533 51 S N 1.441 117.155 115.700 0.024 0.000 2.447 51 S HA -0.051 4.418 4.470 -0.002 0.000 0.233 51 S C 1.699 176.270 174.600 -0.049 0.000 1.006 51 S CA 0.457 58.654 58.200 -0.006 0.000 0.957 51 S CB 0.501 63.701 63.200 0.001 0.000 0.773 51 S HN 0.430 nan 8.310 nan 0.000 0.507 52 V N 0.187 120.059 119.914 -0.071 0.000 2.721 52 V HA 0.086 4.205 4.120 -0.002 0.000 0.236 52 V C 1.292 177.164 176.094 -0.369 0.000 1.116 52 V CA 0.610 62.768 62.300 -0.238 0.000 1.148 52 V CB -0.389 31.244 31.823 -0.315 0.000 0.886 52 V HN 0.471 nan 8.190 nan 0.000 0.490 53 H N 0.582 119.589 119.070 -0.105 0.000 2.517 53 H HA 0.453 5.007 4.556 -0.003 0.000 0.282 53 H C 1.178 176.331 175.328 -0.292 0.000 1.023 53 H CA 0.889 56.786 56.048 -0.251 0.000 1.169 53 H CB 0.282 29.914 29.762 -0.217 0.000 1.454 53 H HN 0.513 nan 8.280 nan 0.000 0.556 54 G N 1.397 110.142 108.800 -0.092 0.000 2.760 54 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.246 54 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.246 54 G C -0.477 174.406 174.900 -0.028 0.000 1.359 54 G CA -0.793 44.260 45.100 -0.079 0.000 0.861 54 G HN 0.364 nan 8.290 nan 0.000 0.541 55 Q N -1.127 118.665 119.800 -0.014 0.000 2.417 55 Q HA 0.481 4.820 4.340 -0.002 0.000 0.241 55 Q C 0.332 176.330 176.000 -0.004 0.000 1.008 55 Q CA -0.423 55.377 55.803 -0.006 0.000 0.901 55 Q CB 0.864 29.590 28.738 -0.020 0.000 1.259 55 Q HN 0.516 nan 8.270 nan 0.000 0.489 56 F N 3.604 123.481 119.950 -0.123 0.000 2.572 56 F HA 0.046 4.570 4.527 -0.005 0.000 0.370 56 F C -1.391 174.362 175.800 -0.079 0.000 1.103 56 F CA -1.684 56.261 58.000 -0.093 0.000 1.286 56 F CB 0.740 39.668 39.000 -0.119 0.000 1.105 56 F HN 0.404 nan 8.300 nan 0.000 0.583 57 P HA 0.077 nan 4.420 nan 0.000 0.271 57 P C -0.585 176.709 177.300 -0.010 0.000 1.535 57 P CA 0.357 63.366 63.100 -0.152 0.000 0.820 57 P CB -0.284 31.351 31.700 -0.110 0.000 1.606 58 C N -0.760 118.600 119.300 0.099 0.000 3.275 58 C HA 0.209 4.668 4.460 -0.002 0.000 0.345 58 C C -0.772 174.316 174.990 0.162 0.000 1.257 58 C CA -0.800 58.315 59.018 0.161 0.000 1.203 58 C CB 1.514 29.291 27.740 0.062 0.000 1.492 58 C HN 0.367 nan 8.230 nan 0.000 0.484 59 E N 2.049 122.304 120.200 0.092 0.000 2.351 59 E HA 0.427 4.775 4.350 -0.002 0.000 0.266 59 E C -1.093 175.505 176.600 -0.005 0.000 1.031 59 E CA 0.074 56.496 56.400 0.036 0.000 0.911 59 E CB 0.669 30.390 29.700 0.035 0.000 0.986 59 E HN 0.470 nan 8.360 nan 0.000 0.446 60 V N 5.847 125.726 119.914 -0.059 0.000 2.334 60 V HA 0.312 4.430 4.120 -0.002 0.000 0.281 60 V C 0.097 176.156 176.094 -0.060 0.000 1.016 60 V CA -0.334 61.893 62.300 -0.122 0.000 0.832 60 V CB 1.011 32.695 31.823 -0.232 0.000 0.999 60 V HN 0.887 nan 8.190 nan 0.000 0.439 61 T N 1.216 115.750 114.554 -0.033 0.000 2.887 61 T HA 0.819 5.168 4.350 -0.002 0.000 0.292 61 T C -0.856 173.868 174.700 0.039 0.000 1.087 61 T CA -0.861 61.224 62.100 -0.026 0.000 1.009 61 T CB 2.161 70.999 68.868 -0.049 0.000 1.203 61 T HN 0.899 nan 8.240 nan 0.000 0.518 62 H N -1.070 117.999 119.070 -0.001 0.000 2.771 62 H HA 0.853 5.407 4.556 -0.004 0.000 0.361 62 H C -1.164 174.181 175.328 0.027 0.000 1.108 62 H CA -1.069 54.986 56.048 0.011 0.000 1.201 62 H CB 1.479 31.234 29.762 -0.011 0.000 1.681 62 H HN 1.041 nan 8.280 nan 0.000 0.534 63 A N 2.339 125.250 122.820 0.153 0.000 2.520 63 A HA 0.546 4.865 4.320 -0.002 0.000 0.298 63 A C -0.916 176.788 177.584 0.200 0.000 1.051 63 A CA -0.503 51.607 52.037 0.122 0.000 0.690 63 A CB 0.734 19.762 19.000 0.048 0.000 1.281 63 A HN 0.902 nan 8.150 nan 0.000 0.402 64 D N 0.781 121.274 120.400 0.156 0.000 2.837 64 D HA -0.164 4.475 4.640 -0.002 0.000 0.230 64 D C 1.107 177.446 176.300 0.064 0.000 1.152 64 D CA 3.042 57.127 54.000 0.143 0.000 0.736 64 D CB -1.440 39.488 40.800 0.213 0.000 1.084 64 D HN 2.229 nan 8.370 nan 0.000 0.429 65 G N -1.684 107.113 108.800 -0.004 0.000 2.168 65 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.263 65 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.263 65 G C 0.168 174.846 174.900 -0.371 0.000 0.977 65 G CA 0.368 45.342 45.100 -0.211 0.000 0.659 65 G HN 0.438 nan 8.290 nan 0.000 0.533 66 F N -0.935 118.986 119.950 -0.049 0.000 2.470 66 F HA 0.717 5.242 4.527 -0.003 0.000 0.329 66 F C 0.434 176.211 175.800 -0.038 0.000 1.072 66 F CA -1.348 56.611 58.000 -0.067 0.000 0.989 66 F CB 1.501 40.481 39.000 -0.034 0.000 1.193 66 F HN 0.043 nan 8.300 nan 0.000 0.481 67 L N 4.085 125.391 121.223 0.139 0.000 2.281 67 L HA 0.428 4.767 4.340 -0.002 0.000 0.285 67 L C -1.082 175.853 176.870 0.109 0.000 1.074 67 L CA -0.098 54.781 54.840 0.065 0.000 0.817 67 L CB 0.040 42.057 42.059 -0.070 0.000 1.168 67 L HN 0.375 nan 8.230 nan 0.000 0.434 68 L N 6.696 127.969 121.223 0.084 0.000 2.272 68 L HA 0.428 4.767 4.340 -0.002 0.000 0.289 68 L C -0.463 176.435 176.870 0.046 0.000 1.032 68 L CA -0.521 54.358 54.840 0.063 0.000 0.810 68 L CB 1.257 43.342 42.059 0.043 0.000 1.205 68 L HN 0.484 nan 8.230 nan 0.000 0.422 69 I N 3.755 124.377 120.570 0.086 0.000 2.557 69 I HA 0.332 4.501 4.170 -0.002 0.000 0.277 69 I C 1.053 177.247 176.117 0.129 0.000 1.106 69 I CA 0.121 61.478 61.300 0.096 0.000 1.180 69 I CB -0.023 38.076 38.000 0.165 0.000 1.392 69 I HN 0.951 nan 8.210 nan 0.000 0.506 70 G N 5.778 114.634 108.800 0.094 0.000 2.574 70 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.301 70 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.301 70 G C 0.871 175.810 174.900 0.066 0.000 1.166 70 G CA 0.193 45.348 45.100 0.091 0.000 0.971 70 G HN 0.437 nan 8.290 nan 0.000 0.542 71 E N 1.241 121.482 120.200 0.069 0.000 2.371 71 E HA 0.077 4.425 4.350 -0.002 0.000 0.194 71 E C 0.665 177.279 176.600 0.023 0.000 1.012 71 E CA 0.542 56.964 56.400 0.035 0.000 0.860 71 E CB 0.043 29.762 29.700 0.032 0.000 0.811 71 E HN 0.294 nan 8.360 nan 0.000 0.502 72 K N 1.868 122.304 120.400 0.060 0.000 2.285 72 K HA 0.205 4.523 4.320 -0.002 0.000 0.286 72 K C -0.084 176.540 176.600 0.040 0.000 1.072 72 K CA -0.103 56.219 56.287 0.057 0.000 0.913 72 K CB 0.551 33.120 32.500 0.115 0.000 1.067 72 K HN -0.100 nan 8.250 nan 0.000 0.479 73 K N 1.724 122.099 120.400 -0.042 0.000 2.276 73 K HA 0.299 4.618 4.320 -0.002 0.000 0.285 73 K C -0.386 176.257 176.600 0.071 0.000 1.062 73 K CA -0.518 55.715 56.287 -0.091 0.000 0.918 73 K CB 1.086 33.261 32.500 -0.542 0.000 1.055 73 K HN 0.140 nan 8.250 nan 0.000 0.477 74 V N 2.676 122.715 119.914 0.209 0.000 2.417 74 V HA 0.164 4.282 4.120 -0.002 0.000 0.291 74 V C -0.052 176.180 176.094 0.230 0.000 1.024 74 V CA -0.805 61.630 62.300 0.226 0.000 0.861 74 V CB 1.756 33.711 31.823 0.219 0.000 0.985 74 V HN 0.763 nan 8.190 nan 0.000 0.436 75 S N 3.449 119.234 115.700 0.141 0.000 2.564 75 S HA 0.483 4.951 4.470 -0.002 0.000 0.278 75 S C -0.208 174.079 174.600 -0.523 0.000 1.333 75 S CA -0.374 57.679 58.200 -0.246 0.000 1.048 75 S CB 1.196 64.240 63.200 -0.260 0.000 0.900 75 S HN 0.501 nan 8.310 nan 0.000 0.505 76 V N 4.194 123.623 119.914 -0.810 0.000 2.531 76 V HA 0.572 4.690 4.120 -0.002 0.000 0.301 76 V C -0.985 174.569 176.094 -0.901 0.000 1.034 76 V CA -0.622 61.271 62.300 -0.678 0.000 0.865 76 V CB 1.047 32.609 31.823 -0.436 0.000 0.995 76 V HN 0.744 nan 8.190 nan 0.000 0.424 77 F N 1.745 121.575 119.950 -0.199 0.000 2.618 77 F HA 0.858 5.384 4.527 -0.001 0.000 0.332 77 F C 0.423 176.123 175.800 -0.167 0.000 1.061 77 F CA -1.030 56.847 58.000 -0.205 0.000 0.974 77 F CB 2.057 40.896 39.000 -0.269 0.000 1.310 77 F HN 0.473 nan 8.300 nan 0.000 0.491 78 A N 1.440 124.287 122.820 0.045 0.000 3.317 78 A HA 0.597 4.916 4.320 -0.002 0.000 0.307 78 A C -1.071 176.475 177.584 -0.062 0.000 1.003 78 A CA -0.285 51.729 52.037 -0.039 0.000 0.882 78 A CB -0.067 18.886 19.000 -0.079 0.000 1.136 78 A HN 0.562 nan 8.150 nan 0.000 0.488 79 E N 0.528 120.700 120.200 -0.045 0.000 2.155 79 E HA 0.468 4.816 4.350 -0.002 0.000 0.264 79 E C 0.681 177.263 176.600 -0.030 0.000 0.886 79 E CA -0.355 56.002 56.400 -0.071 0.000 0.752 79 E CB 1.287 30.910 29.700 -0.127 0.000 1.133 79 E HN 0.402 nan 8.360 nan 0.000 0.414 80 K N 1.681 122.057 120.400 -0.040 0.000 2.057 80 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 80 K C 0.278 176.941 176.600 0.106 0.000 1.050 80 K CA 0.864 57.179 56.287 0.046 0.000 0.935 80 K CB 0.151 32.661 32.500 0.017 0.000 0.715 80 K HN 0.402 nan 8.250 nan 0.000 0.439 81 D N 0.950 121.356 120.400 0.010 0.000 2.336 81 D HA 0.027 4.665 4.640 -0.002 0.000 0.249 81 D C -1.791 174.425 176.300 -0.140 0.000 1.213 81 D CA -2.340 51.632 54.000 -0.047 0.000 0.870 81 D CB 1.286 42.053 40.800 -0.055 0.000 1.076 81 D HN -0.046 nan 8.370 nan 0.000 0.483 82 P HA -0.124 nan 4.420 nan 0.000 0.225 82 P C 1.000 178.145 177.300 -0.259 0.000 1.148 82 P CA 0.640 63.541 63.100 -0.333 0.000 0.779 82 P CB 0.092 31.293 31.700 -0.832 0.000 0.780 83 S N -1.134 114.426 115.700 -0.234 0.000 2.489 83 S HA -0.043 4.426 4.470 -0.002 0.000 0.228 83 S C 1.717 176.223 174.600 -0.157 0.000 0.995 83 S CA 0.435 58.541 58.200 -0.156 0.000 0.934 83 S CB -0.699 62.425 63.200 -0.125 0.000 0.771 83 S HN 0.073 nan 8.310 nan 0.000 0.522 84 Q N 0.674 120.361 119.800 -0.189 0.000 2.360 84 Q HA 0.377 4.715 4.340 -0.002 0.000 0.202 84 Q C 0.056 175.842 176.000 -0.356 0.000 0.915 84 Q CA 0.070 55.745 55.803 -0.214 0.000 0.943 84 Q CB -0.057 28.583 28.738 -0.164 0.000 1.064 84 Q HN 0.647 nan 8.270 nan 0.000 0.511 85 I N 4.332 124.615 120.570 -0.477 0.000 2.379 85 I HA 0.074 4.242 4.170 -0.002 0.000 0.290 85 I C -1.853 173.686 176.117 -0.964 0.000 1.063 85 I CA -1.702 59.049 61.300 -0.916 0.000 1.351 85 I CB 0.927 38.209 38.000 -1.197 0.000 1.410 85 I HN -0.204 nan 8.210 nan 0.000 0.505 86 P HA 0.023 nan 4.420 nan 0.000 0.237 86 P C 0.259 177.321 177.300 -0.397 0.000 1.788 86 P CA -0.089 62.677 63.100 -0.557 0.000 1.061 86 P CB -0.157 31.281 31.700 -0.436 0.000 1.967 87 W N 2.226 123.437 121.300 -0.148 0.000 2.353 87 W HA -0.078 4.580 4.660 -0.003 0.000 0.319 87 W C 2.630 179.153 176.519 0.007 0.000 1.207 87 W CA 1.124 58.449 57.345 -0.034 0.000 1.291 87 W CB -1.373 28.086 29.460 -0.001 0.000 1.159 87 W HN 0.217 nan 8.180 nan 0.000 0.478 88 G N 0.468 109.409 108.800 0.236 0.000 2.485 88 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.221 88 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.221 88 G C 1.366 176.333 174.900 0.111 0.000 1.115 88 G CA 1.310 46.497 45.100 0.144 0.000 0.751 88 G HN 0.081 nan 8.290 nan 0.000 0.567 89 K N -0.127 120.327 120.400 0.090 0.000 2.152 89 K HA -0.011 4.308 4.320 -0.002 0.000 0.206 89 K C 1.932 178.614 176.600 0.137 0.000 1.048 89 K CA 0.811 57.152 56.287 0.090 0.000 0.933 89 K CB -0.478 32.060 32.500 0.064 0.000 0.721 89 K HN 0.402 nan 8.250 nan 0.000 0.447 90 C N 0.222 119.635 119.300 0.188 0.000 2.614 90 C HA 0.233 4.692 4.460 -0.002 0.000 0.299 90 C C -0.064 175.028 174.990 0.171 0.000 1.293 90 C CA -0.768 58.375 59.018 0.208 0.000 1.713 90 C CB -1.182 26.734 27.740 0.294 0.000 1.890 90 C HN 0.455 nan 8.230 nan 0.000 0.602 91 Q N 0.082 119.966 119.800 0.140 0.000 2.453 91 Q HA -0.153 4.186 4.340 -0.002 0.000 0.294 91 Q C -0.114 175.947 176.000 0.101 0.000 1.295 91 Q CA 0.326 56.191 55.803 0.104 0.000 0.853 91 Q CB -1.732 27.052 28.738 0.077 0.000 1.193 91 Q HN 0.583 nan 8.270 nan 0.000 0.461 92 V N 1.011 121.008 119.914 0.139 0.000 2.485 92 V HA -0.046 4.073 4.120 -0.002 0.000 0.287 92 V C 1.348 177.449 176.094 0.011 0.000 1.022 92 V CA 0.421 62.775 62.300 0.091 0.000 1.067 92 V CB 1.091 32.995 31.823 0.135 0.000 0.967 92 V HN 0.357 nan 8.190 nan 0.000 0.479 93 D N 3.326 123.715 120.400 -0.019 0.000 2.110 93 D HA 0.024 4.663 4.640 -0.002 0.000 0.202 93 D C 0.402 176.651 176.300 -0.086 0.000 0.975 93 D CA 1.234 55.211 54.000 -0.039 0.000 0.839 93 D CB 0.381 41.161 40.800 -0.034 0.000 0.996 93 D HN 0.402 nan 8.370 nan 0.000 0.464 94 V N 1.140 120.978 119.914 -0.127 0.000 2.735 94 V HA 0.340 4.458 4.120 -0.002 0.000 0.310 94 V C -0.087 175.826 176.094 -0.301 0.000 1.061 94 V CA -0.882 61.309 62.300 -0.182 0.000 0.913 94 V CB 2.786 34.521 31.823 -0.146 0.000 1.005 94 V HN -0.235 nan 8.190 nan 0.000 0.428 95 V N 2.953 122.614 119.914 -0.421 0.000 2.370 95 V HA 0.230 4.349 4.120 -0.002 0.000 0.283 95 V C 0.261 176.128 176.094 -0.380 0.000 1.023 95 V CA -0.474 61.440 62.300 -0.642 0.000 0.857 95 V CB 1.431 32.583 31.823 -1.117 0.000 0.985 95 V HN 1.094 nan 8.190 nan 0.000 0.443 96 C N 5.803 124.952 119.300 -0.252 0.000 2.520 96 C HA 0.387 4.846 4.460 -0.002 0.000 0.369 96 C C 0.611 175.571 174.990 -0.050 0.000 1.244 96 C CA -0.525 58.435 59.018 -0.096 0.000 1.677 96 C CB -0.630 27.104 27.740 -0.009 0.000 2.324 96 C HN 0.921 nan 8.230 nan 0.000 0.557 97 E N 3.681 123.876 120.200 -0.008 0.000 1.936 97 E HA 0.232 4.580 4.350 -0.002 0.000 0.267 97 E C 0.532 177.242 176.600 0.183 0.000 1.076 97 E CA 0.023 56.489 56.400 0.111 0.000 0.870 97 E CB 0.104 29.905 29.700 0.168 0.000 1.093 97 E HN 0.781 nan 8.360 nan 0.000 0.411 98 S N 1.286 117.108 115.700 0.204 0.000 2.711 98 S HA 0.047 4.516 4.470 -0.002 0.000 0.247 98 S C 1.053 175.763 174.600 0.185 0.000 1.079 98 S CA 0.015 58.326 58.200 0.186 0.000 1.050 98 S CB -0.008 63.300 63.200 0.179 0.000 0.885 98 S HN 0.422 nan 8.310 nan 0.000 0.498 99 T N -2.388 112.292 114.554 0.211 0.000 3.044 99 T HA 0.405 4.754 4.350 -0.002 0.000 0.255 99 T C 1.792 176.516 174.700 0.040 0.000 1.073 99 T CA 0.917 63.112 62.100 0.159 0.000 1.125 99 T CB -0.546 68.451 68.868 0.216 0.000 0.908 99 T HN 1.290 nan 8.240 nan 0.000 0.480 100 G N 0.793 109.615 108.800 0.038 0.000 2.159 100 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.256 100 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.256 100 G C 0.710 175.553 174.900 -0.096 0.000 0.977 100 G CA 0.551 45.642 45.100 -0.015 0.000 0.652 100 G HN 1.628 nan 8.290 nan 0.000 0.531 101 V N -3.809 115.962 119.914 -0.238 0.000 3.252 101 V HA 0.726 4.845 4.120 -0.002 0.000 0.320 101 V C 0.245 175.970 176.094 -0.615 0.000 1.459 101 V CA -0.132 61.911 62.300 -0.429 0.000 1.095 101 V CB -0.376 31.122 31.823 -0.541 0.000 0.997 101 V HN 0.398 nan 8.190 nan 0.000 0.469 102 F N 1.195 121.204 119.950 0.098 0.000 2.577 102 F HA 0.594 5.120 4.527 -0.003 0.000 0.342 102 F C 0.298 176.154 175.800 0.094 0.000 1.479 102 F CA -0.882 57.175 58.000 0.095 0.000 1.110 102 F CB 1.021 40.096 39.000 0.124 0.000 1.306 102 F HN -0.009 nan 8.300 nan 0.000 0.554 103 L N 0.897 122.222 121.223 0.170 0.000 3.064 103 L HA 0.355 4.694 4.340 -0.002 0.000 0.233 103 L C 0.083 177.017 176.870 0.107 0.000 1.333 103 L CA 0.296 55.211 54.840 0.125 0.000 1.140 103 L CB -0.049 42.053 42.059 0.072 0.000 1.519 103 L HN 0.228 nan 8.230 nan 0.000 0.493 104 T N -1.350 113.283 114.554 0.131 0.000 2.923 104 T HA 0.138 4.487 4.350 -0.002 0.000 0.311 104 T C 0.716 175.478 174.700 0.104 0.000 1.183 104 T CA -0.642 61.518 62.100 0.100 0.000 1.020 104 T CB 3.134 72.057 68.868 0.092 0.000 1.165 104 T HN 0.128 nan 8.240 nan 0.000 0.482 105 K N 0.995 121.444 120.400 0.081 0.000 2.026 105 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 105 K C 1.872 178.511 176.600 0.065 0.000 1.048 105 K CA 1.712 58.044 56.287 0.075 0.000 0.929 105 K CB 0.022 32.559 32.500 0.061 0.000 0.713 105 K HN 0.528 nan 8.250 nan 0.000 0.439 106 E N 0.920 121.153 120.200 0.056 0.000 2.097 106 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 106 E C 1.851 178.473 176.600 0.037 0.000 1.000 106 E CA 1.440 57.865 56.400 0.043 0.000 0.804 106 E CB -0.156 29.569 29.700 0.042 0.000 0.740 106 E HN 0.340 nan 8.360 nan 0.000 0.454 107 L N -0.619 120.646 121.223 0.071 0.000 2.049 107 L HA 0.020 4.359 4.340 -0.002 0.000 0.203 107 L C 2.502 179.366 176.870 -0.010 0.000 1.074 107 L CA 0.910 55.796 54.840 0.076 0.000 0.749 107 L CB -0.589 41.618 42.059 0.246 0.000 0.907 107 L HN 0.198 nan 8.230 nan 0.000 0.439 108 A N 0.264 123.139 122.820 0.091 0.000 1.978 108 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 108 A C 2.411 180.038 177.584 0.072 0.000 1.170 108 A CA 1.918 54.034 52.037 0.133 0.000 0.636 108 A CB -0.717 18.400 19.000 0.194 0.000 0.810 108 A HN 0.539 nan 8.150 nan 0.000 0.448 109 S N 0.493 116.213 115.700 0.034 0.000 2.547 109 S HA -0.104 4.365 4.470 -0.002 0.000 0.235 109 S C 1.763 176.352 174.600 -0.018 0.000 0.980 109 S CA 1.271 59.488 58.200 0.028 0.000 0.941 109 S CB -0.788 62.429 63.200 0.028 0.000 0.763 109 S HN 0.828 nan 8.310 nan 0.000 0.532 110 S N 1.349 116.974 115.700 -0.124 0.000 2.423 110 S HA -0.125 4.343 4.470 -0.002 0.000 0.231 110 S C 1.659 176.188 174.600 -0.119 0.000 1.014 110 S CA 0.719 58.814 58.200 -0.175 0.000 0.965 110 S CB -0.908 62.107 63.200 -0.308 0.000 0.785 110 S HN 0.678 nan 8.310 nan 0.000 0.495 111 H N 1.937 121.038 119.070 0.052 0.000 2.421 111 H HA 0.109 4.664 4.556 -0.002 0.000 0.298 111 H C 2.087 177.500 175.328 0.141 0.000 1.087 111 H CA 1.388 57.540 56.048 0.173 0.000 1.330 111 H CB -0.391 29.378 29.762 0.013 0.000 1.388 111 H HN 0.408 nan 8.280 nan 0.000 0.526 112 L N 0.469 121.790 121.223 0.163 0.000 2.093 112 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 112 L C 2.343 179.267 176.870 0.091 0.000 1.085 112 L CA 1.182 56.085 54.840 0.105 0.000 0.755 112 L CB -0.316 41.782 42.059 0.066 0.000 0.904 112 L HN 0.159 nan 8.230 nan 0.000 0.435 113 K N 0.272 120.711 120.400 0.064 0.000 2.211 113 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 113 K C 1.975 178.601 176.600 0.043 0.000 1.050 113 K CA 1.092 57.399 56.287 0.035 0.000 0.945 113 K CB -0.335 32.165 32.500 -0.000 0.000 0.732 113 K HN 0.358 nan 8.250 nan 0.000 0.451 114 G N -0.218 108.638 108.800 0.094 0.000 2.744 114 G HA2 0.095 4.054 3.960 -0.002 0.000 0.211 114 G HA3 0.095 4.054 3.960 -0.002 0.000 0.211 114 G C 0.881 175.867 174.900 0.144 0.000 1.143 114 G CA 0.501 45.651 45.100 0.084 0.000 0.788 114 G HN 0.415 nan 8.290 nan 0.000 0.534 115 G N -1.521 107.379 108.800 0.168 0.000 2.192 115 G HA2 0.167 4.125 3.960 -0.002 0.000 0.193 115 G HA3 0.167 4.125 3.960 -0.002 0.000 0.193 115 G C 0.505 175.496 174.900 0.152 0.000 0.999 115 G CA 0.103 45.285 45.100 0.137 0.000 0.659 115 G HN 1.232 nan 8.290 nan 0.000 0.503 116 A N 0.717 123.649 122.820 0.187 0.000 2.477 116 A HA 0.603 4.922 4.320 -0.002 0.000 0.246 116 A C 1.538 179.129 177.584 0.012 0.000 1.078 116 A CA 0.936 52.994 52.037 0.034 0.000 0.770 116 A CB 0.440 19.310 19.000 -0.217 0.000 1.011 116 A HN 0.222 nan 8.150 nan 0.000 0.494 117 K N 1.465 121.859 120.400 -0.010 0.000 2.031 117 K HA -0.003 4.316 4.320 -0.002 0.000 0.205 117 K C 0.242 176.841 176.600 -0.002 0.000 1.049 117 K CA 1.343 57.632 56.287 0.002 0.000 0.939 117 K CB -0.188 32.312 32.500 0.000 0.000 0.717 117 K HN 0.727 nan 8.250 nan 0.000 0.438 118 K N 0.089 120.466 120.400 -0.038 0.000 2.509 118 K HA 0.499 4.818 4.320 -0.002 0.000 0.266 118 K C -1.232 175.318 176.600 -0.082 0.000 0.987 118 K CA -0.744 55.528 56.287 -0.026 0.000 0.868 118 K CB 2.918 35.415 32.500 -0.004 0.000 1.421 118 K HN -0.276 nan 8.250 nan 0.000 0.444 119 V N 1.948 121.838 119.914 -0.040 0.000 2.789 119 V HA 0.510 4.628 4.120 -0.002 0.000 0.311 119 V C -0.904 175.178 176.094 -0.021 0.000 1.073 119 V CA -0.825 61.435 62.300 -0.066 0.000 0.921 119 V CB 1.905 33.732 31.823 0.007 0.000 1.009 119 V HN 0.592 nan 8.190 nan 0.000 0.426 120 I N 4.091 124.635 120.570 -0.045 0.000 2.389 120 I HA 0.439 4.608 4.170 -0.002 0.000 0.288 120 I C -0.145 175.998 176.117 0.043 0.000 0.999 120 I CA -0.437 60.864 61.300 0.001 0.000 1.129 120 I CB 1.825 39.802 38.000 -0.039 0.000 1.288 120 I HN 0.469 nan 8.210 nan 0.000 0.444 121 M N 4.652 124.306 119.600 0.091 0.000 2.217 121 M HA 0.077 4.555 4.480 -0.002 0.000 0.352 121 M C 0.980 177.371 176.300 0.152 0.000 1.376 121 M CA 0.003 55.379 55.300 0.127 0.000 1.107 121 M CB 0.809 33.487 32.600 0.130 0.000 1.723 121 M HN 0.668 nan 8.290 nan 0.000 0.461 122 S N 1.988 117.796 115.700 0.181 0.000 2.871 122 S HA 0.555 5.024 4.470 -0.002 0.000 0.254 122 S C 0.046 174.795 174.600 0.247 0.000 1.088 122 S CA -0.139 58.239 58.200 0.296 0.000 1.166 122 S CB -0.474 62.892 63.200 0.278 0.000 0.826 122 S HN 0.780 nan 8.310 nan 0.000 0.471 123 A N 1.120 124.056 122.820 0.193 0.000 2.567 123 A HA 0.732 5.051 4.320 -0.002 0.000 0.291 123 A C -3.253 174.386 177.584 0.092 0.000 1.048 123 A CA -1.464 50.625 52.037 0.086 0.000 0.661 123 A CB 0.338 19.361 19.000 0.038 0.000 1.288 123 A HN 0.269 nan 8.150 nan 0.000 0.424 124 P HA 0.386 nan 4.420 nan 0.000 0.272 124 P C -2.698 174.625 177.300 0.038 0.000 1.223 124 P CA -0.891 62.233 63.100 0.041 0.000 0.784 124 P CB -0.063 31.646 31.700 0.015 0.000 0.923 125 P HA 0.253 nan 4.420 nan 0.000 0.279 125 P C 0.408 177.723 177.300 0.025 0.000 1.252 125 P CA -0.352 62.773 63.100 0.041 0.000 0.811 125 P CB 1.300 33.025 31.700 0.042 0.000 1.035 126 K N 0.090 120.508 120.400 0.029 0.000 2.305 126 K HA -0.005 4.314 4.320 -0.002 0.000 0.199 126 K C 0.876 177.487 176.600 0.018 0.000 1.047 126 K CA 0.927 57.225 56.287 0.018 0.000 0.976 126 K CB 0.052 32.565 32.500 0.021 0.000 0.765 126 K HN 0.636 nan 8.250 nan 0.000 0.474 127 D N -0.732 119.684 120.400 0.025 0.000 2.577 127 D HA -0.008 4.631 4.640 -0.002 0.000 0.248 127 D C -0.003 176.307 176.300 0.016 0.000 1.181 127 D CA -0.438 53.576 54.000 0.022 0.000 1.083 127 D CB -0.090 40.728 40.800 0.031 0.000 1.198 127 D HN -0.315 nan 8.370 nan 0.000 0.626 128 D N -0.701 119.708 120.400 0.016 0.000 2.706 128 D HA 0.161 4.800 4.640 -0.002 0.000 0.236 128 D C -0.494 175.812 176.300 0.012 0.000 1.231 128 D CA -0.194 53.811 54.000 0.008 0.000 0.828 128 D CB -0.457 40.347 40.800 0.006 0.000 1.015 128 D HN 0.184 nan 8.370 nan 0.000 0.484 129 T N 1.901 116.468 114.554 0.023 0.000 2.901 129 T HA 0.221 4.570 4.350 -0.002 0.000 0.301 129 T C -2.351 172.356 174.700 0.011 0.000 1.012 129 T CA -1.063 61.059 62.100 0.038 0.000 1.135 129 T CB 1.269 70.174 68.868 0.062 0.000 0.936 129 T HN 0.097 nan 8.240 nan 0.000 0.539 130 P HA 0.161 nan 4.420 nan 0.000 0.263 130 P C -0.504 176.698 177.300 -0.162 0.000 1.195 130 P CA 0.085 63.130 63.100 -0.093 0.000 0.762 130 P CB 0.109 31.846 31.700 0.061 0.000 0.799 131 I N 4.391 124.783 120.570 -0.297 0.000 2.396 131 I HA 0.287 4.456 4.170 -0.002 0.000 0.292 131 I C -0.154 175.674 176.117 -0.483 0.000 0.999 131 I CA -0.417 60.749 61.300 -0.223 0.000 1.310 131 I CB 0.591 38.519 38.000 -0.119 0.000 1.404 131 I HN 0.298 nan 8.210 nan 0.000 0.496 132 Y N 4.334 124.654 120.300 0.032 0.000 2.442 132 Y HA 0.552 5.100 4.550 -0.003 0.000 0.344 132 Y C -0.476 175.410 175.900 -0.024 0.000 0.976 132 Y CA -0.896 57.215 58.100 0.017 0.000 1.040 132 Y CB 2.081 40.557 38.460 0.026 0.000 1.228 132 Y HN 0.099 nan 8.280 nan 0.000 0.451 133 V N 5.056 125.043 119.914 0.122 0.000 2.407 133 V HA 0.297 4.416 4.120 -0.002 0.000 0.291 133 V C -0.166 175.922 176.094 -0.010 0.000 1.018 133 V CA -1.065 61.250 62.300 0.025 0.000 0.842 133 V CB 1.268 33.096 31.823 0.010 0.000 0.996 133 V HN 0.708 nan 8.190 nan 0.000 0.426 134 M N 3.232 122.749 119.600 -0.138 0.000 2.251 134 M HA 0.208 4.687 4.480 -0.002 0.000 0.343 134 M C 1.493 177.667 176.300 -0.211 0.000 1.245 134 M CA 1.405 56.502 55.300 -0.338 0.000 1.061 134 M CB -0.445 31.904 32.600 -0.418 0.000 1.723 134 M HN 1.074 nan 8.290 nan 0.000 0.449 135 G N 2.581 111.265 108.800 -0.193 0.000 2.205 135 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.261 135 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.261 135 G C 0.565 175.514 174.900 0.082 0.000 0.980 135 G CA 0.468 45.563 45.100 -0.007 0.000 0.632 135 G HN 0.577 nan 8.290 nan 0.000 0.533 136 I N 0.424 121.056 120.570 0.105 0.000 3.739 136 I HA 0.270 4.439 4.170 -0.002 0.000 0.272 136 I C 1.452 177.629 176.117 0.100 0.000 1.167 136 I CA 1.372 62.718 61.300 0.077 0.000 1.386 136 I CB 0.141 38.163 38.000 0.036 0.000 1.490 136 I HN 0.369 nan 8.210 nan 0.000 0.452 137 N N -0.665 118.118 118.700 0.137 0.000 2.193 137 N HA -0.014 4.725 4.740 -0.002 0.000 0.236 137 N C 0.979 176.617 175.510 0.214 0.000 1.347 137 N CA 0.111 53.251 53.050 0.150 0.000 0.812 137 N CB -0.775 37.793 38.487 0.136 0.000 1.297 137 N HN 0.476 nan 8.380 nan 0.000 0.499 138 H N -0.862 118.188 119.070 -0.033 0.000 2.457 138 H HA 0.130 4.685 4.556 -0.002 0.000 0.294 138 H C 1.096 176.240 175.328 -0.306 0.000 1.064 138 H CA 1.249 57.141 56.048 -0.261 0.000 1.330 138 H CB -0.349 29.062 29.762 -0.585 0.000 1.395 138 H HN 0.168 nan 8.280 nan 0.000 0.541 139 H N 0.904 119.557 119.070 -0.695 0.000 2.521 139 H HA -0.038 4.517 4.556 -0.002 0.000 0.286 139 H C 1.443 176.745 175.328 -0.043 0.000 1.034 139 H CA 1.320 57.161 56.048 -0.344 0.000 1.278 139 H CB 0.177 29.736 29.762 -0.338 0.000 1.386 139 H HN 0.692 nan 8.280 nan 0.000 0.567 140 Q N -0.121 119.751 119.800 0.120 0.000 2.432 140 Q HA -0.058 4.281 4.340 -0.002 0.000 0.205 140 Q C 0.209 176.311 176.000 0.170 0.000 0.945 140 Q CA -0.194 55.708 55.803 0.165 0.000 0.924 140 Q CB 0.022 28.890 28.738 0.216 0.000 1.016 140 Q HN 0.368 nan 8.270 nan 0.000 0.503 141 Y N 2.508 122.744 120.300 -0.106 0.000 2.810 141 Y HA -0.105 4.444 4.550 -0.002 0.000 0.332 141 Y C -0.333 175.518 175.900 -0.082 0.000 1.243 141 Y CA 0.006 57.904 58.100 -0.338 0.000 1.537 141 Y CB 0.345 38.456 38.460 -0.581 0.000 1.265 141 Y HN -0.058 nan 8.280 nan 0.000 0.572 142 D N 3.669 123.524 120.400 -0.909 0.000 2.217 142 D HA 0.124 4.763 4.640 -0.002 0.000 0.243 142 D C 0.835 176.483 176.300 -1.085 0.000 1.054 142 D CA -0.308 53.267 54.000 -0.708 0.000 0.838 142 D CB 1.824 42.426 40.800 -0.330 0.000 1.162 142 D HN 0.686 nan 8.370 nan 0.000 0.472 143 T N 2.135 116.359 114.554 -0.550 0.000 2.946 143 T HA -0.152 4.196 4.350 -0.002 0.000 0.271 143 T C 1.487 176.100 174.700 -0.146 0.000 1.104 143 T CA 1.115 63.072 62.100 -0.238 0.000 1.114 143 T CB -0.167 68.665 68.868 -0.061 0.000 0.867 143 T HN 0.223 nan 8.240 nan 0.000 0.513 144 K N 0.858 121.149 120.400 -0.182 0.000 2.444 144 K HA 0.123 4.442 4.320 -0.002 0.000 0.193 144 K C 0.260 176.823 176.600 -0.063 0.000 1.024 144 K CA 0.101 56.336 56.287 -0.086 0.000 1.077 144 K CB 0.084 32.542 32.500 -0.070 0.000 0.833 144 K HN 0.530 nan 8.250 nan 0.000 0.517 145 Q N 1.253 120.977 119.800 -0.127 0.000 2.344 145 Q HA 0.129 4.467 4.340 -0.002 0.000 0.253 145 Q C 0.863 176.958 176.000 0.159 0.000 1.050 145 Q CA -0.170 55.643 55.803 0.016 0.000 0.912 145 Q CB 0.927 29.680 28.738 0.026 0.000 1.258 145 Q HN 0.144 nan 8.270 nan 0.000 0.443 146 L N 2.415 123.708 121.223 0.117 0.000 2.307 146 L HA 0.176 4.515 4.340 -0.002 0.000 0.211 146 L C 0.473 177.412 176.870 0.116 0.000 1.099 146 L CA 0.643 55.549 54.840 0.110 0.000 0.816 146 L CB 0.277 42.377 42.059 0.068 0.000 0.952 146 L HN 0.552 nan 8.230 nan 0.000 0.455 147 I N 0.809 121.458 120.570 0.131 0.000 2.466 147 I HA 0.365 4.534 4.170 -0.002 0.000 0.289 147 I C -0.629 175.589 176.117 0.167 0.000 1.026 147 I CA -0.702 60.673 61.300 0.125 0.000 1.078 147 I CB 2.097 40.161 38.000 0.106 0.000 1.249 147 I HN -0.256 nan 8.210 nan 0.000 0.429 148 V N 1.844 121.857 119.914 0.166 0.000 3.160 148 V HA 0.712 4.831 4.120 -0.002 0.000 0.310 148 V C -0.659 175.527 176.094 0.152 0.000 1.181 148 V CA -0.622 61.808 62.300 0.215 0.000 1.047 148 V CB 1.979 34.019 31.823 0.361 0.000 1.068 148 V HN 0.672 nan 8.190 nan 0.000 0.441 149 S N 0.588 116.376 115.700 0.146 0.000 2.501 149 S HA 0.490 4.958 4.470 -0.002 0.000 0.301 149 S C 0.189 174.860 174.600 0.118 0.000 1.096 149 S CA -0.373 57.895 58.200 0.114 0.000 1.063 149 S CB 1.247 64.496 63.200 0.082 0.000 1.042 149 S HN 1.008 nan 8.310 nan 0.000 0.494 150 N N 2.730 121.496 118.700 0.110 0.000 2.276 150 N HA 0.426 5.165 4.740 -0.002 0.000 0.212 150 N C 0.355 175.957 175.510 0.153 0.000 1.127 150 N CA 0.716 53.805 53.050 0.065 0.000 0.834 150 N CB -0.181 38.256 38.487 -0.084 0.000 1.014 150 N HN 0.977 nan 8.380 nan 0.000 0.491 151 A N -0.831 122.086 122.820 0.162 0.000 6.366 151 A HA -0.157 4.162 4.320 -0.002 0.000 0.248 151 A C 0.332 178.060 177.584 0.240 0.000 2.181 151 A CA 0.490 52.617 52.037 0.151 0.000 0.702 151 A CB -2.046 17.013 19.000 0.098 0.000 1.003 151 A HN 0.751 nan 8.150 nan 0.000 0.367 152 S N -1.238 114.538 115.700 0.126 0.000 2.693 152 S HA 0.479 4.948 4.470 -0.002 0.000 0.276 152 S C 1.555 176.207 174.600 0.087 0.000 1.192 152 S CA 0.097 58.305 58.200 0.013 0.000 0.994 152 S CB 0.811 63.998 63.200 -0.022 0.000 1.012 152 S HN 2.377 nan 8.310 nan 0.000 0.550 153 C N -0.206 119.055 119.300 -0.065 0.000 2.425 153 C HA -0.034 4.425 4.460 -0.002 0.000 0.277 153 C C 2.489 177.466 174.990 -0.021 0.000 1.280 153 C CA 1.123 60.232 59.018 0.151 0.000 1.744 153 C CB -2.302 25.594 27.740 0.261 0.000 1.989 153 C HN 0.896 nan 8.230 nan 0.000 0.491 154 T N 1.149 115.692 114.554 -0.018 0.000 2.777 154 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 154 T C 1.880 176.448 174.700 -0.220 0.000 1.040 154 T CA 2.274 64.242 62.100 -0.219 0.000 1.141 154 T CB -0.617 68.280 68.868 0.047 0.000 0.868 154 T HN 0.688 nan 8.240 nan 0.000 0.444 155 T N 2.380 116.882 114.554 -0.086 0.000 2.777 155 T HA -0.060 4.288 4.350 -0.002 0.000 0.266 155 T C 1.991 176.652 174.700 -0.065 0.000 1.040 155 T CA 0.750 62.815 62.100 -0.058 0.000 1.141 155 T CB -0.345 68.517 68.868 -0.009 0.000 0.868 155 T HN 0.389 nan 8.240 nan 0.000 0.444 156 N N 0.430 119.111 118.700 -0.032 0.000 2.272 156 N HA -0.108 4.630 4.740 -0.002 0.000 0.185 156 N C 2.083 177.533 175.510 -0.099 0.000 1.014 156 N CA 0.878 53.911 53.050 -0.029 0.000 0.870 156 N CB -0.250 38.271 38.487 0.057 0.000 0.975 156 N HN 0.391 nan 8.380 nan 0.000 0.433 157 C N 0.188 119.344 119.300 -0.241 0.000 2.522 157 C HA 0.102 4.560 4.460 -0.002 0.000 0.280 157 C C 2.545 177.430 174.990 -0.174 0.000 1.303 157 C CA 0.045 58.884 59.018 -0.299 0.000 1.709 157 C CB -0.980 26.285 27.740 -0.792 0.000 2.071 157 C HN 0.340 nan 8.230 nan 0.000 0.492 158 L N 1.658 122.781 121.223 -0.167 0.000 2.240 158 L HA 0.292 4.631 4.340 -0.002 0.000 0.211 158 L C 2.472 179.308 176.870 -0.055 0.000 1.106 158 L CA 2.044 56.829 54.840 -0.091 0.000 0.793 158 L CB -0.834 41.178 42.059 -0.079 0.000 0.927 158 L HN 0.349 nan 8.230 nan 0.000 0.446 159 A N 0.481 123.269 122.820 -0.054 0.000 1.855 159 A HA -0.032 4.286 4.320 -0.002 0.000 0.215 159 A C 0.004 177.572 177.584 -0.026 0.000 1.191 159 A CA 1.647 53.664 52.037 -0.033 0.000 0.613 159 A CB -1.951 17.034 19.000 -0.026 0.000 0.829 159 A HN 0.418 nan 8.150 nan 0.000 0.442 160 P HA -0.143 nan 4.420 nan 0.000 0.215 160 P C 1.684 178.971 177.300 -0.022 0.000 1.153 160 P CA 0.857 63.946 63.100 -0.018 0.000 0.853 160 P CB -0.102 31.592 31.700 -0.010 0.000 0.788 161 L N -0.117 121.094 121.223 -0.021 0.000 1.989 161 L HA -0.162 4.176 4.340 -0.002 0.000 0.211 161 L C 2.326 179.171 176.870 -0.042 0.000 1.071 161 L CA 2.344 57.165 54.840 -0.032 0.000 0.749 161 L CB -1.566 40.490 42.059 -0.005 0.000 0.890 161 L HN -0.104 nan 8.230 nan 0.000 0.431 162 A N -0.722 122.080 122.820 -0.029 0.000 1.908 162 A HA -0.294 4.024 4.320 -0.002 0.000 0.218 162 A C 2.444 180.016 177.584 -0.020 0.000 1.181 162 A CA 2.087 54.111 52.037 -0.023 0.000 0.627 162 A CB -0.699 18.290 19.000 -0.017 0.000 0.818 162 A HN 0.526 nan 8.150 nan 0.000 0.445 163 K N -0.347 120.040 120.400 -0.021 0.000 2.063 163 K HA -0.131 4.187 4.320 -0.002 0.000 0.208 163 K C 1.792 178.373 176.600 -0.032 0.000 1.048 163 K CA 1.830 58.105 56.287 -0.021 0.000 0.928 163 K CB -0.292 32.199 32.500 -0.016 0.000 0.713 163 K HN 0.240 nan 8.250 nan 0.000 0.442 164 V N 1.536 121.425 119.914 -0.041 0.000 2.307 164 V HA -0.247 3.871 4.120 -0.002 0.000 0.245 164 V C 2.348 178.420 176.094 -0.037 0.000 1.045 164 V CA 1.356 63.622 62.300 -0.057 0.000 1.024 164 V CB -0.378 31.401 31.823 -0.075 0.000 0.651 164 V HN 0.330 nan 8.190 nan 0.000 0.449 165 I N 0.907 121.472 120.570 -0.009 0.000 2.226 165 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 165 I C 2.357 178.532 176.117 0.096 0.000 1.100 165 I CA 1.867 63.216 61.300 0.082 0.000 1.374 165 I CB -1.659 36.327 38.000 -0.023 0.000 1.057 165 I HN 0.434 nan 8.210 nan 0.000 0.413 166 N N 1.395 120.108 118.700 0.023 0.000 2.080 166 N HA -0.192 4.547 4.740 -0.002 0.000 0.189 166 N C 1.425 176.920 175.510 -0.025 0.000 1.036 166 N CA 1.679 54.736 53.050 0.012 0.000 0.846 166 N CB -0.137 38.351 38.487 0.001 0.000 1.015 166 N HN 0.162 nan 8.380 nan 0.000 0.423 167 D N -0.398 119.970 120.400 -0.054 0.000 2.158 167 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 167 D C 1.862 178.068 176.300 -0.156 0.000 0.995 167 D CA 0.838 54.786 54.000 -0.087 0.000 0.846 167 D CB -0.013 40.736 40.800 -0.085 0.000 0.941 167 D HN 0.197 nan 8.370 nan 0.000 0.456 168 R N -0.788 119.558 120.500 -0.257 0.000 2.074 168 R HA 0.089 4.428 4.340 -0.002 0.000 0.218 168 R C 1.796 177.736 176.300 -0.599 0.000 1.137 168 R CA 0.622 56.397 56.100 -0.542 0.000 0.998 168 R CB -0.279 29.474 30.300 -0.912 0.000 0.895 168 R HN 0.226 nan 8.270 nan 0.000 0.442 169 F N -0.706 119.197 119.950 -0.077 0.000 2.694 169 F HA 0.385 4.911 4.527 -0.002 0.000 0.292 169 F C 0.843 176.623 175.800 -0.033 0.000 1.121 169 F CA 0.415 58.377 58.000 -0.063 0.000 1.352 169 F CB 0.147 39.082 39.000 -0.109 0.000 1.107 169 F HN 0.190 nan 8.300 nan 0.000 0.597 170 G N 2.268 111.135 108.800 0.112 0.000 3.450 170 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.668 170 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.668 170 G C -0.595 174.358 174.900 0.088 0.000 0.941 170 G CA -0.841 44.302 45.100 0.072 0.000 0.766 170 G HN 0.216 nan 8.290 nan 0.000 0.451 171 I N 3.064 123.672 120.570 0.063 0.000 2.337 171 I HA 0.118 4.287 4.170 -0.002 0.000 0.291 171 I C 1.844 177.999 176.117 0.064 0.000 1.046 171 I CA -0.737 60.601 61.300 0.064 0.000 1.324 171 I CB 1.178 39.203 38.000 0.042 0.000 1.409 171 I HN 0.331 nan 8.210 nan 0.000 0.494 172 V N 5.750 125.713 119.914 0.082 0.000 2.283 172 V HA -0.100 4.019 4.120 -0.002 0.000 0.243 172 V C 0.693 176.829 176.094 0.070 0.000 1.039 172 V CA 1.433 63.778 62.300 0.074 0.000 1.016 172 V CB -0.618 31.257 31.823 0.087 0.000 0.650 172 V HN 0.931 nan 8.190 nan 0.000 0.449 173 E N -1.235 119.019 120.200 0.090 0.000 2.388 173 E HA 0.605 4.954 4.350 -0.002 0.000 0.280 173 E C -0.676 175.982 176.600 0.097 0.000 1.019 173 E CA -0.562 55.888 56.400 0.084 0.000 0.806 173 E CB 1.991 31.743 29.700 0.087 0.000 1.246 173 E HN 0.182 nan 8.360 nan 0.000 0.443 174 G N 1.429 110.271 108.800 0.071 0.000 2.746 174 G HA2 0.563 4.521 3.960 -0.002 0.000 0.297 174 G HA3 0.563 4.521 3.960 -0.002 0.000 0.297 174 G C -1.513 173.413 174.900 0.044 0.000 1.426 174 G CA -0.781 44.353 45.100 0.057 0.000 0.989 174 G HN 0.357 nan 8.290 nan 0.000 0.520 175 L N 2.136 123.383 121.223 0.039 0.000 2.365 175 L HA 0.656 4.995 4.340 -0.002 0.000 0.273 175 L C -0.035 176.846 176.870 0.018 0.000 1.000 175 L CA -0.791 54.068 54.840 0.032 0.000 0.819 175 L CB 2.371 44.459 42.059 0.048 0.000 1.284 175 L HN 0.448 nan 8.230 nan 0.000 0.418 176 M N 2.375 121.984 119.600 0.015 0.000 2.383 176 M HA 0.481 4.960 4.480 -0.002 0.000 0.325 176 M C -1.221 175.096 176.300 0.028 0.000 1.092 176 M CA -0.134 55.174 55.300 0.014 0.000 0.961 176 M CB 1.944 34.547 32.600 0.005 0.000 1.672 176 M HN 0.503 nan 8.290 nan 0.000 0.438 177 T N 2.619 117.202 114.554 0.047 0.000 2.797 177 T HA 0.398 4.747 4.350 -0.002 0.000 0.279 177 T C -0.605 174.149 174.700 0.089 0.000 0.991 177 T CA -0.319 61.836 62.100 0.092 0.000 0.979 177 T CB 1.538 70.503 68.868 0.162 0.000 0.943 177 T HN 0.707 nan 8.240 nan 0.000 0.444 178 T N 2.442 117.067 114.554 0.118 0.000 2.797 178 T HA 0.538 4.887 4.350 -0.002 0.000 0.279 178 T C -0.645 174.170 174.700 0.191 0.000 0.991 178 T CA -0.530 61.664 62.100 0.156 0.000 0.979 178 T CB 0.584 69.592 68.868 0.235 0.000 0.943 178 T HN 0.309 nan 8.240 nan 0.000 0.444 179 V N 6.965 126.959 119.914 0.133 0.000 2.333 179 V HA 0.344 4.463 4.120 -0.002 0.000 0.274 179 V C 0.155 176.308 176.094 0.099 0.000 1.028 179 V CA -0.785 61.599 62.300 0.141 0.000 0.851 179 V CB 0.553 32.416 31.823 0.067 0.000 1.000 179 V HN 0.807 nan 8.190 nan 0.000 0.456 180 H N 3.784 122.894 119.070 0.066 0.000 2.459 180 H HA 0.650 5.204 4.556 -0.003 0.000 0.332 180 H C 0.233 175.575 175.328 0.023 0.000 1.094 180 H CA -0.160 55.903 56.048 0.026 0.000 1.224 180 H CB 1.999 31.791 29.762 0.050 0.000 1.449 180 H HN 0.749 nan 8.280 nan 0.000 0.484 181 A N 3.663 126.397 122.820 -0.143 0.000 2.475 181 A HA 0.084 4.402 4.320 -0.002 0.000 0.239 181 A C 0.445 178.142 177.584 0.188 0.000 1.087 181 A CA -0.060 51.979 52.037 0.002 0.000 0.779 181 A CB 0.004 18.949 19.000 -0.091 0.000 1.036 181 A HN 0.771 nan 8.150 nan 0.000 0.506 182 S N 0.277 116.046 115.700 0.115 0.000 2.558 182 S HA 0.399 4.868 4.470 -0.002 0.000 0.288 182 S C 0.642 175.315 174.600 0.122 0.000 1.318 182 S CA 0.535 58.801 58.200 0.110 0.000 1.056 182 S CB 0.062 63.303 63.200 0.068 0.000 0.853 182 S HN 1.011 nan 8.310 nan 0.000 0.505 183 T N -0.847 113.765 114.554 0.097 0.000 2.916 183 T HA 0.692 5.041 4.350 -0.002 0.000 0.292 183 T C 0.928 175.652 174.700 0.040 0.000 1.064 183 T CA -0.517 61.627 62.100 0.073 0.000 1.011 183 T CB 1.605 70.499 68.868 0.043 0.000 1.152 183 T HN 0.431 nan 8.240 nan 0.000 0.510 184 A N 0.935 123.774 122.820 0.031 0.000 2.121 184 A HA -0.034 4.284 4.320 -0.002 0.000 0.218 184 A C 1.839 179.423 177.584 0.001 0.000 1.154 184 A CA 1.342 53.390 52.037 0.017 0.000 0.679 184 A CB -1.336 17.673 19.000 0.015 0.000 0.795 184 A HN 0.992 nan 8.150 nan 0.000 0.458 185 N N -1.085 117.613 118.700 -0.005 0.000 2.521 185 N HA -0.030 4.708 4.740 -0.002 0.000 0.188 185 N C 0.628 176.138 175.510 -0.000 0.000 1.146 185 N CA 0.051 53.094 53.050 -0.012 0.000 0.893 185 N CB -0.037 38.436 38.487 -0.022 0.000 0.975 185 N HN 0.596 nan 8.380 nan 0.000 0.451 186 Q N 0.382 120.188 119.800 0.009 0.000 2.212 186 Q HA 0.454 4.793 4.340 -0.002 0.000 0.238 186 Q C -0.739 175.270 176.000 0.016 0.000 0.955 186 Q CA -0.646 55.168 55.803 0.018 0.000 0.906 186 Q CB 1.917 30.672 28.738 0.028 0.000 1.215 186 Q HN 0.226 nan 8.270 nan 0.000 0.478 187 L N 0.719 121.953 121.223 0.017 0.000 2.334 187 L HA 0.280 4.619 4.340 -0.002 0.000 0.276 187 L C 0.949 177.828 176.870 0.015 0.000 1.014 187 L CA -0.528 54.319 54.840 0.013 0.000 0.815 187 L CB 1.614 43.678 42.059 0.008 0.000 1.268 187 L HN 0.525 nan 8.230 nan 0.000 0.428 188 V N 2.432 122.354 119.914 0.013 0.000 2.427 188 V HA -0.110 4.008 4.120 -0.002 0.000 0.248 188 V C 0.555 176.655 176.094 0.011 0.000 1.051 188 V CA 1.316 63.624 62.300 0.014 0.000 1.048 188 V CB 0.160 31.991 31.823 0.014 0.000 0.666 188 V HN 0.628 nan 8.190 nan 0.000 0.456 189 V N -3.485 116.433 119.914 0.007 0.000 3.040 189 V HA 0.590 4.708 4.120 -0.002 0.000 0.312 189 V C -0.926 175.168 176.094 -0.001 0.000 1.115 189 V CA -1.410 60.892 62.300 0.003 0.000 0.998 189 V CB 1.689 33.512 31.823 -0.000 0.000 1.042 189 V HN 0.083 nan 8.190 nan 0.000 0.433 190 D N 1.825 122.223 120.400 -0.003 0.000 2.658 190 D HA 0.470 5.109 4.640 -0.002 0.000 0.230 190 D C 0.442 176.729 176.300 -0.023 0.000 1.118 190 D CA 2.205 56.199 54.000 -0.011 0.000 0.848 190 D CB 0.687 41.478 40.800 -0.016 0.000 1.160 190 D HN 1.290 nan 8.370 nan 0.000 0.497 191 G N 1.620 110.403 108.800 -0.029 0.000 2.495 191 G HA2 0.493 4.452 3.960 -0.002 0.000 0.294 191 G HA3 0.493 4.452 3.960 -0.002 0.000 0.294 191 G C -3.099 171.770 174.900 -0.053 0.000 1.397 191 G CA -1.002 44.074 45.100 -0.041 0.000 0.790 191 G HN 0.278 nan 8.290 nan 0.000 0.486 192 P HA 0.322 nan 4.420 nan 0.000 0.287 192 P C 0.384 177.677 177.300 -0.011 0.000 1.281 192 P CA -0.164 62.897 63.100 -0.065 0.000 0.781 192 P CB 1.302 32.961 31.700 -0.070 0.000 0.903 193 S N 2.846 118.565 115.700 0.033 0.000 2.579 193 S HA 0.204 4.673 4.470 -0.002 0.000 0.275 193 S C 0.200 174.831 174.600 0.052 0.000 1.345 193 S CA -0.784 57.453 58.200 0.062 0.000 1.031 193 S CB -0.099 63.175 63.200 0.124 0.000 0.892 193 S HN 0.333 nan 8.310 nan 0.000 0.529 194 K N 1.061 121.478 120.400 0.028 0.000 2.472 194 K HA 0.406 4.724 4.320 -0.002 0.000 0.280 194 K C 1.181 177.799 176.600 0.030 0.000 1.028 194 K CA 0.204 56.499 56.287 0.013 0.000 1.045 194 K CB -1.327 31.166 32.500 -0.011 0.000 0.902 194 K HN 1.466 nan 8.250 nan 0.000 0.478 195 G N 1.448 110.267 108.800 0.031 0.000 2.168 195 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.263 195 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.263 195 G C 0.910 175.855 174.900 0.075 0.000 0.977 195 G CA 0.491 45.615 45.100 0.040 0.000 0.659 195 G HN 1.747 nan 8.290 nan 0.000 0.533 196 G N -0.654 108.216 108.800 0.117 0.000 2.153 196 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.252 196 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.252 196 G C 0.240 175.309 174.900 0.281 0.000 0.994 196 G CA 1.679 46.918 45.100 0.232 0.000 0.698 196 G HN 1.726 nan 8.290 nan 0.000 0.521 197 K N 0.088 120.580 120.400 0.154 0.000 2.259 197 K HA 0.530 4.849 4.320 -0.002 0.000 0.249 197 K C -0.032 176.604 176.600 0.060 0.000 0.942 197 K CA 0.089 56.402 56.287 0.043 0.000 0.816 197 K CB 1.246 33.745 32.500 -0.002 0.000 1.155 197 K HN 0.076 nan 8.250 nan 0.000 0.428 198 D N 3.251 123.633 120.400 -0.030 0.000 2.848 198 D HA -0.136 4.502 4.640 -0.002 0.000 0.245 198 D C -0.029 176.363 176.300 0.153 0.000 1.122 198 D CA 0.398 54.402 54.000 0.007 0.000 0.769 198 D CB -0.722 40.078 40.800 0.001 0.000 1.025 198 D HN 0.637 nan 8.370 nan 0.000 0.423 199 W N 1.262 122.552 121.300 -0.016 0.000 2.342 199 W HA -0.095 4.564 4.660 -0.002 0.000 0.297 199 W C 2.357 178.871 176.519 -0.007 0.000 1.213 199 W CA 1.232 58.571 57.345 -0.010 0.000 1.251 199 W CB -0.834 28.622 29.460 -0.007 0.000 1.136 199 W HN 0.388 nan 8.180 nan 0.000 0.526 200 R N 0.040 120.672 120.500 0.220 0.000 2.127 200 R HA -0.083 4.256 4.340 -0.002 0.000 0.238 200 R C 2.266 178.619 176.300 0.090 0.000 1.134 200 R CA 1.506 57.684 56.100 0.130 0.000 0.975 200 R CB -0.935 29.416 30.300 0.085 0.000 0.865 200 R HN 0.088 nan 8.270 nan 0.000 0.447 201 A N 0.797 123.664 122.820 0.078 0.000 2.015 201 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 201 A C 2.195 179.808 177.584 0.048 0.000 1.163 201 A CA 1.502 53.569 52.037 0.050 0.000 0.646 201 A CB -0.546 18.473 19.000 0.031 0.000 0.806 201 A HN 0.445 nan 8.150 nan 0.000 0.448 202 G N -0.989 107.847 108.800 0.060 0.000 2.920 202 G HA2 0.093 4.051 3.960 -0.002 0.000 0.208 202 G HA3 0.093 4.051 3.960 -0.002 0.000 0.208 202 G C 0.736 175.651 174.900 0.026 0.000 1.159 202 G CA -0.431 44.690 45.100 0.036 0.000 0.784 202 G HN 0.255 nan 8.290 nan 0.000 0.535 203 R N -0.046 120.477 120.500 0.039 0.000 2.539 203 R HA 0.126 4.464 4.340 -0.002 0.000 0.275 203 R C 0.221 176.539 176.300 0.029 0.000 1.077 203 R CA -0.851 55.268 56.100 0.032 0.000 1.097 203 R CB 0.351 30.678 30.300 0.046 0.000 1.018 203 R HN 0.061 nan 8.270 nan 0.000 0.483 204 C N 2.603 121.917 119.300 0.022 0.000 2.106 204 C HA -0.080 4.378 4.460 -0.002 0.000 0.402 204 C C 1.956 176.963 174.990 0.029 0.000 1.548 204 C CA 0.393 59.424 59.018 0.021 0.000 1.432 204 C CB -1.390 26.360 27.740 0.017 0.000 2.584 204 C HN 0.806 nan 8.230 nan 0.000 0.604 205 A N 5.039 127.876 122.820 0.029 0.000 2.014 205 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 205 A C 1.789 179.393 177.584 0.033 0.000 1.163 205 A CA 1.117 53.175 52.037 0.035 0.000 0.652 205 A CB -0.242 18.779 19.000 0.035 0.000 0.808 205 A HN 0.831 nan 8.150 nan 0.000 0.449 206 L N 0.136 121.374 121.223 0.025 0.000 2.313 206 L HA -0.015 4.324 4.340 -0.002 0.000 0.214 206 L C 2.081 178.963 176.870 0.020 0.000 1.119 206 L CA 1.936 56.789 54.840 0.021 0.000 0.809 206 L CB -0.068 42.000 42.059 0.015 0.000 0.933 206 L HN 0.507 nan 8.230 nan 0.000 0.449 207 S N -3.690 112.023 115.700 0.022 0.000 2.847 207 S HA 0.296 4.765 4.470 -0.002 0.000 0.254 207 S C 0.407 175.021 174.600 0.024 0.000 1.039 207 S CA -0.627 57.584 58.200 0.019 0.000 1.113 207 S CB 0.057 63.266 63.200 0.015 0.000 1.092 207 S HN 0.165 nan 8.310 nan 0.000 0.620 208 N N 1.543 120.263 118.700 0.033 0.000 2.284 208 N HA 0.511 5.249 4.740 -0.002 0.000 0.300 208 N C -1.256 174.288 175.510 0.056 0.000 1.047 208 N CA -0.426 52.650 53.050 0.043 0.000 0.821 208 N CB 1.854 40.371 38.487 0.050 0.000 1.337 208 N HN 0.244 nan 8.380 nan 0.000 0.482 209 I N 2.628 123.234 120.570 0.059 0.000 2.416 209 I HA 0.237 4.405 4.170 -0.002 0.000 0.288 209 I C 0.171 176.376 176.117 0.147 0.000 1.051 209 I CA 0.078 61.432 61.300 0.091 0.000 1.375 209 I CB 0.447 38.468 38.000 0.036 0.000 1.407 209 I HN 0.260 nan 8.210 nan 0.000 0.516 210 I N 8.757 129.440 120.570 0.189 0.000 2.448 210 I HA 0.318 4.487 4.170 -0.002 0.000 0.281 210 I C -2.369 173.843 176.117 0.160 0.000 1.027 210 I CA -2.071 59.324 61.300 0.157 0.000 1.111 210 I CB 1.541 39.599 38.000 0.097 0.000 1.236 210 I HN 0.250 nan 8.210 nan 0.000 0.452 211 P HA 0.200 nan 4.420 nan 0.000 0.269 211 P C -0.847 176.369 177.300 -0.141 0.000 1.209 211 P CA -0.076 62.948 63.100 -0.127 0.000 0.776 211 P CB 0.838 32.491 31.700 -0.078 0.000 0.876 212 A N 1.978 124.651 122.820 -0.244 0.000 2.520 212 A HA 0.579 4.898 4.320 -0.002 0.000 0.298 212 A C -0.328 177.147 177.584 -0.181 0.000 1.051 212 A CA -0.445 51.496 52.037 -0.161 0.000 0.690 212 A CB 1.014 19.944 19.000 -0.117 0.000 1.281 212 A HN 0.355 nan 8.150 nan 0.000 0.402 213 S N 0.311 115.931 115.700 -0.134 0.000 2.585 213 S HA 0.660 5.129 4.470 -0.002 0.000 0.273 213 S C 0.184 174.722 174.600 -0.103 0.000 1.339 213 S CA 0.241 58.371 58.200 -0.116 0.000 1.028 213 S CB 0.998 64.141 63.200 -0.095 0.000 0.906 213 S HN 1.144 nan 8.310 nan 0.000 0.528 214 T N 0.185 114.687 114.554 -0.086 0.000 3.435 214 T HA 0.473 4.821 4.350 -0.002 0.000 0.344 214 T C 0.411 175.080 174.700 -0.052 0.000 1.211 214 T CA -0.317 61.742 62.100 -0.070 0.000 1.104 214 T CB 0.704 69.533 68.868 -0.065 0.000 1.196 214 T HN 0.624 nan 8.240 nan 0.000 0.471 215 G N 1.920 110.694 108.800 -0.044 0.000 3.314 215 G HA2 0.431 4.390 3.960 -0.002 0.000 0.238 215 G HA3 0.431 4.390 3.960 -0.002 0.000 0.238 215 G C 1.379 176.262 174.900 -0.028 0.000 1.184 215 G CA 0.518 45.597 45.100 -0.034 0.000 0.806 215 G HN 0.972 nan 8.290 nan 0.000 0.536 216 A N 1.012 123.816 122.820 -0.028 0.000 1.898 216 A HA 0.282 4.600 4.320 -0.002 0.000 0.216 216 A C 2.727 180.296 177.584 -0.025 0.000 1.181 216 A CA 1.994 54.017 52.037 -0.024 0.000 0.620 216 A CB -0.523 18.465 19.000 -0.020 0.000 0.819 216 A HN 0.609 nan 8.150 nan 0.000 0.442 217 A N -0.251 122.555 122.820 -0.023 0.000 1.873 217 A HA -0.136 4.182 4.320 -0.002 0.000 0.215 217 A C 2.135 179.709 177.584 -0.017 0.000 1.186 217 A CA 1.896 53.921 52.037 -0.020 0.000 0.616 217 A CB -0.459 18.532 19.000 -0.014 0.000 0.823 217 A HN 0.513 nan 8.150 nan 0.000 0.442 218 K N -0.251 120.138 120.400 -0.018 0.000 2.147 218 K HA -0.053 4.266 4.320 -0.002 0.000 0.205 218 K C 1.929 178.518 176.600 -0.018 0.000 1.049 218 K CA 1.052 57.329 56.287 -0.016 0.000 0.936 218 K CB -0.268 32.221 32.500 -0.018 0.000 0.722 218 K HN 0.382 nan 8.250 nan 0.000 0.446 219 A N 0.463 123.271 122.820 -0.021 0.000 2.121 219 A HA -0.049 4.269 4.320 -0.002 0.000 0.218 219 A C 2.014 179.584 177.584 -0.024 0.000 1.154 219 A CA 0.971 52.994 52.037 -0.023 0.000 0.679 219 A CB -0.286 18.702 19.000 -0.020 0.000 0.795 219 A HN 0.157 nan 8.150 nan 0.000 0.458 220 V N -0.092 119.808 119.914 -0.022 0.000 2.469 220 V HA -0.205 3.914 4.120 -0.002 0.000 0.251 220 V C 2.669 178.752 176.094 -0.019 0.000 1.064 220 V CA 1.811 64.099 62.300 -0.021 0.000 1.066 220 V CB -1.215 30.597 31.823 -0.020 0.000 0.667 220 V HN 0.617 nan 8.190 nan 0.000 0.461 221 G N -1.024 107.766 108.800 -0.017 0.000 2.509 221 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.218 221 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.218 221 G C 1.670 176.556 174.900 -0.023 0.000 1.124 221 G CA 0.359 45.449 45.100 -0.016 0.000 0.776 221 G HN 0.337 nan 8.290 nan 0.000 0.547 222 K N 0.522 120.903 120.400 -0.032 0.000 2.067 222 K HA 0.016 4.334 4.320 -0.002 0.000 0.203 222 K C 2.742 179.307 176.600 -0.059 0.000 1.048 222 K CA 1.383 57.641 56.287 -0.047 0.000 0.954 222 K CB -0.301 32.165 32.500 -0.057 0.000 0.737 222 K HN 0.327 nan 8.250 nan 0.000 0.444 223 V N -1.067 118.816 119.914 -0.052 0.000 2.788 223 V HA 0.124 4.243 4.120 -0.002 0.000 0.251 223 V C 1.055 177.138 176.094 -0.017 0.000 1.068 223 V CA 0.654 62.927 62.300 -0.045 0.000 1.090 223 V CB -0.167 31.638 31.823 -0.031 0.000 0.710 223 V HN 0.019 nan 8.190 nan 0.000 0.467 224 L N 1.051 122.265 121.223 -0.015 0.000 2.457 224 L HA 0.442 4.781 4.340 -0.002 0.000 0.252 224 L C -1.891 174.974 176.870 -0.009 0.000 1.132 224 L CA -1.506 53.329 54.840 -0.007 0.000 0.938 224 L CB 1.739 43.795 42.059 -0.006 0.000 1.246 224 L HN 0.036 nan 8.230 nan 0.000 0.476 225 P HA -0.194 nan 4.420 nan 0.000 0.217 225 P C 0.979 178.276 177.300 -0.005 0.000 1.148 225 P CA 1.208 64.302 63.100 -0.009 0.000 0.828 225 P CB 0.365 32.061 31.700 -0.008 0.000 0.783 226 E N -0.351 119.847 120.200 -0.003 0.000 2.147 226 E HA -0.164 4.184 4.350 -0.002 0.000 0.199 226 E C 1.447 178.048 176.600 0.001 0.000 1.005 226 E CA 1.012 57.411 56.400 -0.001 0.000 0.810 226 E CB -1.001 28.698 29.700 -0.002 0.000 0.736 226 E HN 0.305 nan 8.360 nan 0.000 0.460 227 L N 0.926 122.149 121.223 -0.000 0.000 2.629 227 L HA 0.141 4.480 4.340 -0.002 0.000 0.230 227 L C 0.476 177.347 176.870 0.001 0.000 1.151 227 L CA -0.589 54.253 54.840 0.003 0.000 0.924 227 L CB -0.388 41.672 42.059 0.001 0.000 1.137 227 L HN 0.046 nan 8.230 nan 0.000 0.457 228 N N 1.455 120.154 118.700 -0.002 0.000 2.440 228 N HA 0.113 4.851 4.740 -0.002 0.000 0.265 228 N C 1.202 176.712 175.510 0.000 0.000 1.239 228 N CA 1.347 54.395 53.050 -0.004 0.000 0.909 228 N CB 0.715 39.198 38.487 -0.006 0.000 1.066 228 N HN 0.331 nan 8.380 nan 0.000 0.474 229 G N 3.220 112.020 108.800 -0.000 0.000 2.179 229 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.260 229 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.260 229 G C 0.776 175.681 174.900 0.009 0.000 0.977 229 G CA 0.551 45.653 45.100 0.003 0.000 0.641 229 G HN 0.640 nan 8.290 nan 0.000 0.533 230 K N -0.691 119.715 120.400 0.011 0.000 2.355 230 K HA 0.503 4.821 4.320 -0.002 0.000 0.198 230 K C 0.488 177.101 176.600 0.022 0.000 1.039 230 K CA 0.198 56.496 56.287 0.020 0.000 1.075 230 K CB 0.604 33.117 32.500 0.022 0.000 0.870 230 K HN 0.370 nan 8.250 nan 0.000 0.540 231 L N -0.155 121.075 121.223 0.013 0.000 2.422 231 L HA 0.416 4.754 4.340 -0.002 0.000 0.264 231 L C -0.382 176.491 176.870 0.004 0.000 0.984 231 L CA -0.615 54.232 54.840 0.010 0.000 0.819 231 L CB 2.381 44.443 42.059 0.003 0.000 1.330 231 L HN -0.158 nan 8.230 nan 0.000 0.410 232 T N 0.530 115.087 114.554 0.004 0.000 2.645 232 T HA 0.893 5.242 4.350 -0.002 0.000 0.300 232 T C -1.088 173.609 174.700 -0.004 0.000 1.210 232 T CA 0.086 62.183 62.100 -0.004 0.000 1.034 232 T CB 2.119 70.982 68.868 -0.007 0.000 1.537 232 T HN 0.957 nan 8.240 nan 0.000 0.492 233 G N -0.358 108.433 108.800 -0.015 0.000 2.349 233 G HA2 0.570 4.529 3.960 -0.002 0.000 0.294 233 G HA3 0.570 4.529 3.960 -0.002 0.000 0.294 233 G C -1.296 173.576 174.900 -0.047 0.000 1.380 233 G CA 0.164 45.253 45.100 -0.018 0.000 0.811 233 G HN 1.572 nan 8.290 nan 0.000 0.519 234 V N -3.084 116.790 119.914 -0.066 0.000 3.158 234 V HA 1.039 5.157 4.120 -0.002 0.000 0.311 234 V C 0.083 176.081 176.094 -0.160 0.000 1.181 234 V CA -0.319 61.892 62.300 -0.148 0.000 1.054 234 V CB 1.331 33.016 31.823 -0.231 0.000 1.085 234 V HN 2.450 nan 8.190 nan 0.000 0.446 235 A N 0.765 123.429 122.820 -0.260 0.000 2.430 235 A HA 0.974 5.293 4.320 -0.002 0.000 0.300 235 A C -1.495 175.830 177.584 -0.430 0.000 1.124 235 A CA -0.583 51.346 52.037 -0.181 0.000 0.766 235 A CB 1.622 20.580 19.000 -0.070 0.000 1.328 235 A HN 0.940 nan 8.150 nan 0.000 0.424 236 F N 0.658 120.636 119.950 0.047 0.000 2.536 236 F HA 0.473 4.998 4.527 -0.003 0.000 0.322 236 F C 0.567 176.406 175.800 0.064 0.000 1.144 236 F CA -0.303 57.722 58.000 0.042 0.000 0.924 236 F CB 2.097 41.116 39.000 0.032 0.000 1.181 236 F HN 0.545 nan 8.300 nan 0.000 0.438 237 R N 2.382 123.009 120.500 0.213 0.000 2.441 237 R HA 0.724 5.062 4.340 -0.002 0.000 0.284 237 R C -0.788 175.604 176.300 0.154 0.000 1.070 237 R CA -0.710 55.490 56.100 0.167 0.000 1.047 237 R CB 1.302 31.667 30.300 0.108 0.000 1.016 237 R HN 0.500 nan 8.270 nan 0.000 0.477 238 V N -0.642 119.348 119.914 0.126 0.000 3.007 238 V HA 0.491 4.609 4.120 -0.002 0.000 0.311 238 V C -2.582 173.554 176.094 0.069 0.000 1.120 238 V CA -2.771 59.582 62.300 0.088 0.000 0.980 238 V CB 2.140 34.008 31.823 0.076 0.000 1.033 238 V HN 0.648 nan 8.190 nan 0.000 0.429 239 P HA 0.387 nan 4.420 nan 0.000 0.256 239 P C -0.892 176.426 177.300 0.030 0.000 1.688 239 P CA 0.344 63.467 63.100 0.039 0.000 1.162 239 P CB -0.339 31.378 31.700 0.029 0.000 1.870 240 I N 1.254 121.843 120.570 0.033 0.000 2.619 240 I HA 0.241 4.410 4.170 -0.002 0.000 0.292 240 I C 1.567 177.692 176.117 0.014 0.000 1.100 240 I CA -0.641 60.670 61.300 0.019 0.000 1.043 240 I CB 1.810 39.824 38.000 0.024 0.000 1.239 240 I HN 0.176 nan 8.210 nan 0.000 0.420 241 G N 3.835 112.633 108.800 -0.003 0.000 2.464 241 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.214 241 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.214 241 G C 0.627 175.526 174.900 -0.000 0.000 1.218 241 G CA 1.092 46.187 45.100 -0.007 0.000 0.794 241 G HN 0.545 nan 8.290 nan 0.000 0.542 242 T N -2.430 112.111 114.554 -0.022 0.000 2.787 242 T HA 0.470 4.819 4.350 -0.002 0.000 0.297 242 T C -1.530 173.154 174.700 -0.026 0.000 1.221 242 T CA 0.352 62.448 62.100 -0.007 0.000 1.006 242 T CB 1.391 70.290 68.868 0.052 0.000 1.328 242 T HN 0.979 nan 8.240 nan 0.000 0.509 243 V N 1.590 121.476 119.914 -0.047 0.000 3.322 243 V HA -0.042 4.077 4.120 -0.002 0.000 0.477 243 V C -0.174 175.811 176.094 -0.182 0.000 0.682 243 V CA 0.092 62.353 62.300 -0.064 0.000 2.020 243 V CB -1.657 30.206 31.823 0.066 0.000 2.473 243 V HN 1.046 nan 8.190 nan 0.000 0.500 244 S N 2.756 118.154 115.700 -0.503 0.000 2.715 244 S HA 0.922 5.391 4.470 -0.002 0.000 0.307 244 S C -0.448 173.862 174.600 -0.484 0.000 1.119 244 S CA -0.461 57.352 58.200 -0.645 0.000 0.937 244 S CB 2.627 65.093 63.200 -1.224 0.000 1.150 244 S HN 1.453 nan 8.310 nan 0.000 0.521 245 V N 1.530 121.280 119.914 -0.275 0.000 2.808 245 V HA 0.585 4.704 4.120 -0.002 0.000 0.308 245 V C -1.243 174.826 176.094 -0.042 0.000 1.099 245 V CA -0.490 61.632 62.300 -0.296 0.000 0.920 245 V CB 1.911 33.183 31.823 -0.919 0.000 1.014 245 V HN 0.697 nan 8.190 nan 0.000 0.425 246 V N 5.011 124.931 119.914 0.009 0.000 2.539 246 V HA 0.487 4.606 4.120 -0.002 0.000 0.292 246 V C -0.421 175.617 176.094 -0.095 0.000 1.045 246 V CA -0.278 62.026 62.300 0.007 0.000 0.945 246 V CB 1.851 33.675 31.823 0.001 0.000 0.993 246 V HN 1.032 nan 8.190 nan 0.000 0.464 247 D N 3.906 124.276 120.400 -0.050 0.000 2.440 247 D HA 0.397 5.035 4.640 -0.002 0.000 0.252 247 D C -1.013 175.276 176.300 -0.019 0.000 1.180 247 D CA -0.447 53.522 54.000 -0.053 0.000 0.894 247 D CB 1.366 42.135 40.800 -0.052 0.000 1.111 247 D HN 0.355 nan 8.370 nan 0.000 0.544 248 L N 5.009 126.226 121.223 -0.009 0.000 2.262 248 L HA 0.490 4.829 4.340 -0.002 0.000 0.288 248 L C -1.307 175.547 176.870 -0.026 0.000 1.035 248 L CA -0.683 54.154 54.840 -0.006 0.000 0.820 248 L CB 1.388 43.451 42.059 0.006 0.000 1.204 248 L HN 0.323 nan 8.230 nan 0.000 0.424 249 V N 5.554 125.431 119.914 -0.062 0.000 2.368 249 V HA 0.322 4.441 4.120 -0.002 0.000 0.266 249 V C 0.110 176.124 176.094 -0.134 0.000 1.045 249 V CA -0.331 61.865 62.300 -0.174 0.000 0.899 249 V CB 0.319 32.019 31.823 -0.205 0.000 1.006 249 V HN 0.989 nan 8.190 nan 0.000 0.470 250 C N 4.513 123.739 119.300 -0.124 0.000 2.634 250 C HA 0.787 5.245 4.460 -0.002 0.000 0.313 250 C C -0.320 174.752 174.990 0.136 0.000 1.198 250 C CA -1.254 57.776 59.018 0.021 0.000 1.605 250 C CB 1.683 29.444 27.740 0.034 0.000 2.196 250 C HN 0.827 nan 8.230 nan 0.000 0.486 251 R N 1.857 122.511 120.500 0.257 0.000 2.393 251 R HA 0.767 5.105 4.340 -0.002 0.000 0.310 251 R C -1.200 175.234 176.300 0.225 0.000 0.968 251 R CA -0.441 55.872 56.100 0.355 0.000 0.867 251 R CB 1.058 31.564 30.300 0.343 0.000 1.124 251 R HN 0.903 nan 8.270 nan 0.000 0.450 252 L N 3.032 124.397 121.223 0.238 0.000 2.319 252 L HA 0.362 4.700 4.340 -0.002 0.000 0.267 252 L C 1.206 178.171 176.870 0.159 0.000 1.011 252 L CA -0.772 54.172 54.840 0.172 0.000 0.818 252 L CB 1.988 44.130 42.059 0.138 0.000 1.316 252 L HN 0.601 nan 8.230 nan 0.000 0.432 253 Q N 0.635 120.516 119.800 0.135 0.000 1.946 253 Q HA 0.032 4.370 4.340 -0.002 0.000 0.199 253 Q C -0.171 175.905 176.000 0.126 0.000 0.979 253 Q CA 1.242 57.112 55.803 0.111 0.000 0.834 253 Q CB 0.172 28.960 28.738 0.084 0.000 0.899 253 Q HN 0.411 nan 8.270 nan 0.000 0.431 254 K N 2.589 123.081 120.400 0.154 0.000 2.349 254 K HA 0.194 4.513 4.320 -0.002 0.000 0.288 254 K C -2.387 174.348 176.600 0.225 0.000 1.058 254 K CA -1.506 54.884 56.287 0.171 0.000 0.953 254 K CB 0.558 33.157 32.500 0.164 0.000 0.997 254 K HN 0.138 nan 8.250 nan 0.000 0.477 255 P HA 0.118 nan 4.420 nan 0.000 0.272 255 P C -1.124 176.293 177.300 0.194 0.000 1.223 255 P CA -0.329 62.882 63.100 0.185 0.000 0.784 255 P CB 1.205 32.987 31.700 0.137 0.000 0.923 256 A N 1.696 124.636 122.820 0.199 0.000 2.606 256 A HA 0.521 4.840 4.320 -0.002 0.000 0.293 256 A C -0.708 177.024 177.584 0.247 0.000 1.082 256 A CA -0.840 51.282 52.037 0.141 0.000 0.685 256 A CB 1.298 20.144 19.000 -0.258 0.000 1.284 256 A HN 0.411 nan 8.150 nan 0.000 0.408 257 K N 0.277 120.785 120.400 0.180 0.000 2.154 257 K HA 0.189 4.507 4.320 -0.002 0.000 0.264 257 K C 0.253 177.018 176.600 0.275 0.000 1.008 257 K CA -0.282 56.135 56.287 0.216 0.000 0.937 257 K CB 0.700 33.294 32.500 0.157 0.000 1.002 257 K HN 0.718 nan 8.250 nan 0.000 0.469 258 Y N 2.241 122.694 120.300 0.254 0.000 2.256 258 Y HA -0.258 4.291 4.550 -0.002 0.000 0.288 258 Y C 1.376 177.375 175.900 0.166 0.000 1.155 258 Y CA 1.936 60.205 58.100 0.282 0.000 1.203 258 Y CB 0.175 38.780 38.460 0.243 0.000 0.980 258 Y HN 0.676 nan 8.280 nan 0.000 0.530 259 E N 0.060 120.393 120.200 0.222 0.000 2.150 259 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 259 E C 1.923 178.556 176.600 0.055 0.000 0.985 259 E CA 1.623 58.111 56.400 0.148 0.000 0.814 259 E CB -0.210 29.587 29.700 0.161 0.000 0.752 259 E HN 0.612 nan 8.360 nan 0.000 0.466 260 E N 0.345 120.576 120.200 0.051 0.000 2.107 260 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 260 E C 2.087 178.707 176.600 0.033 0.000 0.982 260 E CA 0.982 57.423 56.400 0.068 0.000 0.809 260 E CB 0.010 29.791 29.700 0.134 0.000 0.756 260 E HN 0.058 nan 8.360 nan 0.000 0.459 261 V N 1.641 121.430 119.914 -0.208 0.000 2.295 261 V HA -0.290 3.828 4.120 -0.002 0.000 0.246 261 V C 2.379 178.274 176.094 -0.333 0.000 1.049 261 V CA 1.960 64.003 62.300 -0.427 0.000 1.024 261 V CB -0.750 30.572 31.823 -0.836 0.000 0.648 261 V HN 0.325 nan 8.190 nan 0.000 0.447 262 A N -0.370 122.263 122.820 -0.311 0.000 1.902 262 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 262 A C 2.167 179.694 177.584 -0.095 0.000 1.181 262 A CA 2.083 54.057 52.037 -0.105 0.000 0.623 262 A CB -0.600 18.506 19.000 0.177 0.000 0.818 262 A HN 0.438 nan 8.150 nan 0.000 0.443 263 L N -0.144 121.028 121.223 -0.085 0.000 2.046 263 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 263 L C 2.320 179.098 176.870 -0.154 0.000 1.077 263 L CA 2.686 57.450 54.840 -0.127 0.000 0.747 263 L CB -0.605 41.426 42.059 -0.046 0.000 0.896 263 L HN 0.501 nan 8.230 nan 0.000 0.432 264 E N -0.090 120.056 120.200 -0.091 0.000 2.085 264 E HA -0.224 4.124 4.350 -0.002 0.000 0.194 264 E C 2.089 178.602 176.600 -0.145 0.000 0.994 264 E CA 1.901 58.246 56.400 -0.091 0.000 0.801 264 E CB -0.394 29.305 29.700 -0.001 0.000 0.743 264 E HN 0.608 nan 8.360 nan 0.000 0.453 265 I N 0.368 120.816 120.570 -0.203 0.000 2.286 265 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 265 I C 2.546 178.551 176.117 -0.187 0.000 1.115 265 I CA 1.303 62.470 61.300 -0.222 0.000 1.392 265 I CB -0.288 37.450 38.000 -0.437 0.000 1.065 265 I HN 0.112 nan 8.210 nan 0.000 0.418 266 K N 2.047 122.215 120.400 -0.387 0.000 2.057 266 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 266 K C 2.111 178.554 176.600 -0.262 0.000 1.049 266 K CA 1.654 57.593 56.287 -0.581 0.000 0.931 266 K CB 0.007 31.896 32.500 -1.018 0.000 0.714 266 K HN 0.358 nan 8.250 nan 0.000 0.440 267 K N -0.621 119.662 120.400 -0.195 0.000 2.296 267 K HA 0.078 4.396 4.320 -0.002 0.000 0.200 267 K C 1.866 178.417 176.600 -0.082 0.000 1.048 267 K CA 0.926 57.142 56.287 -0.118 0.000 0.966 267 K CB 0.054 32.493 32.500 -0.102 0.000 0.754 267 K HN 0.087 nan 8.250 nan 0.000 0.466 268 A N 1.840 124.610 122.820 -0.083 0.000 1.897 268 A HA 0.102 4.421 4.320 -0.002 0.000 0.215 268 A C 2.492 180.063 177.584 -0.022 0.000 1.181 268 A CA 1.315 53.321 52.037 -0.051 0.000 0.620 268 A CB -0.725 18.242 19.000 -0.056 0.000 0.821 268 A HN 0.429 nan 8.150 nan 0.000 0.443 269 A N -0.183 122.630 122.820 -0.011 0.000 1.930 269 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 269 A C 1.889 179.490 177.584 0.029 0.000 1.175 269 A CA 1.587 53.647 52.037 0.039 0.000 0.627 269 A CB -0.413 18.653 19.000 0.110 0.000 0.815 269 A HN 0.617 nan 8.150 nan 0.000 0.443 270 E N -0.847 119.351 120.200 -0.003 0.000 2.299 270 E HA 0.085 4.433 4.350 -0.002 0.000 0.193 270 E C 1.580 178.177 176.600 -0.004 0.000 0.998 270 E CA 0.340 56.740 56.400 -0.000 0.000 0.851 270 E CB 0.060 29.748 29.700 -0.021 0.000 0.795 270 E HN 0.588 nan 8.360 nan 0.000 0.492 271 G N 1.416 110.208 108.800 -0.013 0.000 3.198 271 G HA2 0.023 3.981 3.960 -0.002 0.000 0.203 271 G HA3 0.023 3.981 3.960 -0.002 0.000 0.203 271 G C -1.499 173.399 174.900 -0.003 0.000 1.950 271 G CA -0.259 44.834 45.100 -0.012 0.000 0.798 271 G HN -0.020 nan 8.290 nan 0.000 0.720 272 P HA 0.074 nan 4.420 nan 0.000 0.226 272 P C 0.960 178.268 177.300 0.013 0.000 1.153 272 P CA 0.827 63.931 63.100 0.006 0.000 0.777 272 P CB 0.240 31.941 31.700 0.001 0.000 0.794 273 L N -1.002 120.225 121.223 0.006 0.000 2.965 273 L HA 0.254 4.593 4.340 -0.002 0.000 0.254 273 L C 0.962 177.839 176.870 0.013 0.000 1.220 273 L CA -0.518 54.327 54.840 0.008 0.000 1.023 273 L CB -0.032 42.030 42.059 0.005 0.000 1.355 273 L HN -0.169 nan 8.230 nan 0.000 0.545 274 K N 0.516 120.925 120.400 0.014 0.000 2.484 274 K HA 0.183 4.502 4.320 -0.002 0.000 0.280 274 K C 1.271 177.877 176.600 0.011 0.000 1.013 274 K CA 1.229 57.529 56.287 0.021 0.000 1.029 274 K CB 0.359 32.870 32.500 0.018 0.000 0.902 274 K HN 0.271 nan 8.250 nan 0.000 0.481 275 G N 3.669 112.481 108.800 0.021 0.000 2.336 275 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.233 275 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.233 275 G C 0.644 175.540 174.900 -0.006 0.000 1.053 275 G CA 0.218 45.321 45.100 0.004 0.000 0.625 275 G HN 0.517 nan 8.290 nan 0.000 0.511 276 I N -0.133 120.432 120.570 -0.009 0.000 2.681 276 I HA 0.401 4.570 4.170 -0.002 0.000 0.247 276 I C 1.073 177.206 176.117 0.026 0.000 1.091 276 I CA 0.485 61.776 61.300 -0.015 0.000 1.442 276 I CB -0.811 37.165 38.000 -0.039 0.000 1.219 276 I HN 0.274 nan 8.210 nan 0.000 0.451 277 L N 1.228 122.475 121.223 0.040 0.000 2.296 277 L HA 0.718 5.056 4.340 -0.002 0.000 0.286 277 L C 0.086 177.026 176.870 0.117 0.000 1.023 277 L CA -0.062 54.823 54.840 0.074 0.000 0.812 277 L CB 1.157 43.249 42.059 0.054 0.000 1.223 277 L HN 0.121 nan 8.230 nan 0.000 0.421 278 G N 3.152 112.053 108.800 0.169 0.000 2.552 278 G HA2 0.508 4.467 3.960 -0.002 0.000 0.324 278 G HA3 0.508 4.467 3.960 -0.002 0.000 0.324 278 G C -2.135 172.967 174.900 0.336 0.000 1.217 278 G CA -0.390 44.846 45.100 0.226 0.000 0.989 278 G HN 0.613 nan 8.290 nan 0.000 0.490 279 Y N -0.715 119.706 120.300 0.202 0.000 2.479 279 Y HA 0.610 5.159 4.550 -0.002 0.000 0.338 279 Y C -0.590 175.446 175.900 0.226 0.000 1.055 279 Y CA -0.632 57.620 58.100 0.254 0.000 1.023 279 Y CB 2.426 41.009 38.460 0.205 0.000 1.287 279 Y HN 0.802 nan 8.280 nan 0.000 0.447 280 T N 3.938 118.314 114.554 -0.297 0.000 2.894 280 T HA 0.375 4.724 4.350 -0.002 0.000 0.309 280 T C -0.648 173.832 174.700 -0.366 0.000 1.208 280 T CA -0.477 61.517 62.100 -0.178 0.000 1.016 280 T CB 1.621 70.520 68.868 0.051 0.000 1.192 280 T HN 0.831 nan 8.240 nan 0.000 0.491 281 E N 1.205 121.325 120.200 -0.134 0.000 2.660 281 E HA 0.178 4.526 4.350 -0.002 0.000 0.216 281 E C -0.790 175.806 176.600 -0.007 0.000 0.986 281 E CA -0.377 55.986 56.400 -0.062 0.000 1.037 281 E CB 0.600 30.332 29.700 0.053 0.000 1.041 281 E HN 0.500 nan 8.360 nan 0.000 0.480 282 D N 1.764 122.159 120.400 -0.008 0.000 2.312 282 D HA 0.051 4.690 4.640 -0.002 0.000 0.248 282 D C 0.433 176.731 176.300 -0.002 0.000 1.086 282 D CA -0.055 53.941 54.000 -0.007 0.000 0.948 282 D CB 0.810 41.593 40.800 -0.028 0.000 1.162 282 D HN -0.079 nan 8.370 nan 0.000 0.446 283 E N 0.865 121.059 120.200 -0.010 0.000 2.676 283 E HA 0.080 4.428 4.350 -0.002 0.000 0.318 283 E C 0.160 176.747 176.600 -0.022 0.000 1.514 283 E CA -0.141 56.259 56.400 -0.000 0.000 1.667 283 E CB -0.378 29.319 29.700 -0.006 0.000 1.336 283 E HN 0.246 nan 8.360 nan 0.000 0.492 284 V N -1.041 118.860 119.914 -0.022 0.000 3.003 284 V HA 0.389 4.507 4.120 -0.002 0.000 0.305 284 V C 0.622 176.640 176.094 -0.126 0.000 1.078 284 V CA -0.715 61.503 62.300 -0.135 0.000 1.083 284 V CB 1.190 32.895 31.823 -0.197 0.000 1.039 284 V HN 0.100 nan 8.190 nan 0.000 0.481 285 V N 0.252 119.995 119.914 -0.285 0.000 3.155 285 V HA 0.653 4.772 4.120 -0.002 0.000 0.313 285 V C 1.335 177.085 176.094 -0.573 0.000 1.162 285 V CA 0.063 62.188 62.300 -0.292 0.000 1.048 285 V CB 0.897 32.643 31.823 -0.128 0.000 1.092 285 V HN 1.262 nan 8.190 nan 0.000 0.447 286 S N -0.677 114.729 115.700 -0.491 0.000 2.370 286 S HA -0.224 4.244 4.470 -0.002 0.000 0.226 286 S C 1.583 176.061 174.600 -0.203 0.000 1.033 286 S CA 1.734 59.688 58.200 -0.409 0.000 1.011 286 S CB -0.719 62.486 63.200 0.009 0.000 0.852 286 S HN 0.816 nan 8.310 nan 0.000 0.457 287 Q N 1.228 120.916 119.800 -0.187 0.000 2.364 287 Q HA -0.077 4.262 4.340 -0.002 0.000 0.209 287 Q C 1.129 176.987 176.000 -0.238 0.000 0.977 287 Q CA 1.096 56.801 55.803 -0.163 0.000 0.885 287 Q CB -0.590 28.065 28.738 -0.137 0.000 0.941 287 Q HN 0.648 nan 8.270 nan 0.000 0.464 288 D N -0.743 119.414 120.400 -0.406 0.000 2.348 288 D HA -0.082 4.557 4.640 -0.002 0.000 0.216 288 D C 0.545 176.363 176.300 -0.803 0.000 0.970 288 D CA 0.600 54.224 54.000 -0.626 0.000 0.889 288 D CB -0.069 40.229 40.800 -0.838 0.000 0.912 288 D HN 0.266 nan 8.370 nan 0.000 0.524 289 F N 0.032 119.856 119.950 -0.209 0.000 2.653 289 F HA 0.141 4.667 4.527 -0.002 0.000 0.304 289 F C 0.679 176.478 175.800 -0.002 0.000 1.092 289 F CA -0.407 57.538 58.000 -0.092 0.000 1.279 289 F CB 0.251 39.195 39.000 -0.094 0.000 1.044 289 F HN -0.344 nan 8.300 nan 0.000 0.564 290 V N 1.202 121.149 119.914 0.055 0.000 2.493 290 V HA -0.086 4.033 4.120 -0.002 0.000 0.292 290 V C 0.701 176.876 176.094 0.135 0.000 1.016 290 V CA 0.677 63.007 62.300 0.050 0.000 1.097 290 V CB -0.332 31.437 31.823 -0.090 0.000 0.947 290 V HN 0.616 nan 8.190 nan 0.000 0.479 291 H N 1.132 120.245 119.070 0.071 0.000 3.022 291 H HA -0.158 4.398 4.556 -0.001 0.000 0.258 291 H C 0.460 175.878 175.328 0.150 0.000 1.212 291 H CA 1.028 56.995 56.048 -0.135 0.000 1.126 291 H CB -1.003 28.572 29.762 -0.312 0.000 1.267 291 H HN 0.814 nan 8.280 nan 0.000 0.345 292 D N 0.390 120.988 120.400 0.330 0.000 2.312 292 D HA 0.059 4.698 4.640 -0.002 0.000 0.252 292 D C 1.011 177.570 176.300 0.431 0.000 1.150 292 D CA 0.164 54.372 54.000 0.347 0.000 0.870 292 D CB 0.477 41.490 40.800 0.355 0.000 1.153 292 D HN 0.623 nan 8.370 nan 0.000 0.457 293 N N 2.726 121.612 118.700 0.311 0.000 2.322 293 N HA -0.010 4.728 4.740 -0.002 0.000 0.194 293 N C 0.210 175.741 175.510 0.036 0.000 1.126 293 N CA -0.118 52.983 53.050 0.086 0.000 0.845 293 N CB 0.075 38.527 38.487 -0.059 0.000 0.976 293 N HN 0.185 nan 8.380 nan 0.000 0.475 294 R N -0.347 120.224 120.500 0.118 0.000 2.615 294 R HA 0.304 4.643 4.340 -0.002 0.000 0.270 294 R C 0.537 176.899 176.300 0.103 0.000 1.081 294 R CA -0.168 55.989 56.100 0.094 0.000 1.154 294 R CB 0.614 30.994 30.300 0.134 0.000 1.063 294 R HN 0.096 nan 8.270 nan 0.000 0.519 295 S N -0.386 115.353 115.700 0.065 0.000 2.458 295 S HA -0.016 4.452 4.470 -0.002 0.000 0.223 295 S C 0.493 175.139 174.600 0.077 0.000 1.019 295 S CA 0.328 58.566 58.200 0.063 0.000 0.937 295 S CB 0.392 63.592 63.200 0.000 0.000 0.788 295 S HN 0.536 nan 8.310 nan 0.000 0.511 296 S N 0.455 116.206 115.700 0.086 0.000 2.649 296 S HA 0.588 5.057 4.470 -0.002 0.000 0.274 296 S C -1.840 172.837 174.600 0.129 0.000 1.176 296 S CA -0.682 57.570 58.200 0.086 0.000 0.988 296 S CB 0.396 63.620 63.200 0.040 0.000 1.071 296 S HN 0.117 nan 8.310 nan 0.000 0.478 297 I N 5.208 125.852 120.570 0.125 0.000 2.411 297 I HA 0.419 4.587 4.170 -0.002 0.000 0.284 297 I C -0.387 175.840 176.117 0.183 0.000 1.012 297 I CA -0.422 60.974 61.300 0.161 0.000 1.119 297 I CB 1.116 39.194 38.000 0.130 0.000 1.261 297 I HN 0.626 nan 8.210 nan 0.000 0.448 298 F N 5.829 125.832 119.950 0.089 0.000 2.504 298 F HA 0.257 4.783 4.527 -0.002 0.000 0.369 298 F C 0.512 176.323 175.800 0.019 0.000 1.082 298 F CA -0.052 57.977 58.000 0.049 0.000 1.216 298 F CB 0.451 39.507 39.000 0.093 0.000 1.108 298 F HN 0.452 nan 8.300 nan 0.000 0.554 299 D N 7.814 127.773 120.400 -0.734 0.000 2.467 299 D HA 0.042 4.681 4.640 -0.002 0.000 0.220 299 D C 1.125 176.897 176.300 -0.881 0.000 1.103 299 D CA -0.196 53.503 54.000 -0.502 0.000 0.886 299 D CB 0.776 41.524 40.800 -0.085 0.000 1.025 299 D HN 0.708 nan 8.370 nan 0.000 0.514 300 M N 3.603 122.780 119.600 -0.705 0.000 2.065 300 M HA -0.185 4.293 4.480 -0.002 0.000 0.259 300 M C 1.023 177.340 176.300 0.028 0.000 1.069 300 M CA 1.672 56.821 55.300 -0.251 0.000 1.110 300 M CB 0.011 32.610 32.600 -0.003 0.000 1.328 300 M HN 0.263 nan 8.290 nan 0.000 0.405 301 K N -0.680 119.704 120.400 -0.026 0.000 2.418 301 K HA 0.068 4.386 4.320 -0.002 0.000 0.195 301 K C 1.852 178.432 176.600 -0.034 0.000 1.035 301 K CA 0.684 56.974 56.287 0.004 0.000 1.003 301 K CB 0.015 32.522 32.500 0.012 0.000 0.793 301 K HN 0.369 nan 8.250 nan 0.000 0.494 302 A N 1.886 124.674 122.820 -0.053 0.000 1.855 302 A HA 0.082 4.401 4.320 -0.002 0.000 0.213 302 A C 1.516 179.054 177.584 -0.077 0.000 1.195 302 A CA 1.085 53.091 52.037 -0.051 0.000 0.610 302 A CB -0.769 18.205 19.000 -0.044 0.000 0.837 302 A HN 0.317 nan 8.150 nan 0.000 0.444 303 G N -1.043 107.721 108.800 -0.061 0.000 2.653 303 G HA2 0.499 4.458 3.960 -0.002 0.000 0.265 303 G HA3 0.499 4.458 3.960 -0.002 0.000 0.265 303 G C -0.122 174.680 174.900 -0.163 0.000 1.237 303 G CA 0.333 45.437 45.100 0.006 0.000 0.946 303 G HN 1.240 nan 8.290 nan 0.000 0.522 304 L N -4.048 117.084 121.223 -0.152 0.000 2.963 304 L HA 0.861 5.200 4.340 -0.002 0.000 0.273 304 L C -1.033 175.758 176.870 -0.132 0.000 1.078 304 L CA -1.368 53.205 54.840 -0.446 0.000 0.970 304 L CB 1.396 43.276 42.059 -0.298 0.000 1.564 304 L HN 0.915 nan 8.230 nan 0.000 0.381 305 A N 0.388 123.086 122.820 -0.203 0.000 2.355 305 A HA 0.636 4.955 4.320 -0.002 0.000 0.317 305 A C -0.024 177.420 177.584 -0.233 0.000 1.094 305 A CA -0.472 51.387 52.037 -0.296 0.000 0.764 305 A CB 1.724 20.466 19.000 -0.429 0.000 1.230 305 A HN 0.819 nan 8.150 nan 0.000 0.448 306 L N 2.014 123.120 121.223 -0.195 0.000 2.095 306 L HA 0.163 4.502 4.340 -0.002 0.000 0.204 306 L C 0.656 177.477 176.870 -0.083 0.000 1.080 306 L CA 2.339 57.145 54.840 -0.056 0.000 0.759 306 L CB -0.397 41.742 42.059 0.133 0.000 0.914 306 L HN 0.996 nan 8.230 nan 0.000 0.439 307 N N -4.170 114.437 118.700 -0.155 0.000 3.526 307 N HA 0.138 4.877 4.740 -0.002 0.000 0.328 307 N C -0.107 175.269 175.510 -0.224 0.000 1.601 307 N CA -0.096 52.875 53.050 -0.131 0.000 0.834 307 N CB -0.251 38.204 38.487 -0.053 0.000 1.983 307 N HN -0.223 nan 8.380 nan 0.000 0.579 308 D N -1.376 118.975 120.400 -0.082 0.000 2.310 308 D HA 0.039 4.677 4.640 -0.002 0.000 0.212 308 D C -0.005 176.357 176.300 0.102 0.000 0.965 308 D CA 1.251 55.254 54.000 0.004 0.000 0.879 308 D CB -0.303 40.530 40.800 0.055 0.000 0.921 308 D HN 0.549 nan 8.370 nan 0.000 0.510 309 N N -1.498 117.245 118.700 0.071 0.000 2.143 309 N HA 0.138 4.877 4.740 -0.002 0.000 0.222 309 N C -0.831 174.882 175.510 0.339 0.000 1.264 309 N CA -0.257 52.946 53.050 0.255 0.000 0.897 309 N CB 0.925 39.519 38.487 0.177 0.000 1.092 309 N HN -0.058 nan 8.380 nan 0.000 0.516 310 F N 1.184 121.029 119.950 -0.176 0.000 2.496 310 F HA 0.508 5.034 4.527 -0.002 0.000 0.341 310 F C -1.419 174.204 175.800 -0.295 0.000 1.134 310 F CA -1.532 56.409 58.000 -0.098 0.000 0.968 310 F CB 0.370 39.317 39.000 -0.088 0.000 1.205 310 F HN -0.232 nan 8.300 nan 0.000 0.436 311 F N 3.650 123.464 119.950 -0.226 0.000 2.561 311 F HA 0.508 5.033 4.527 -0.002 0.000 0.321 311 F C -0.317 175.346 175.800 -0.229 0.000 1.065 311 F CA -1.076 56.844 58.000 -0.134 0.000 0.934 311 F CB 2.028 41.012 39.000 -0.027 0.000 1.215 311 F HN 0.185 nan 8.300 nan 0.000 0.471 312 K N 3.263 123.718 120.400 0.091 0.000 2.394 312 K HA 0.654 4.973 4.320 -0.002 0.000 0.260 312 K C -1.843 174.869 176.600 0.186 0.000 0.967 312 K CA -0.349 55.962 56.287 0.038 0.000 0.855 312 K CB 0.777 33.254 32.500 -0.038 0.000 1.101 312 K HN 0.668 nan 8.250 nan 0.000 0.433 313 L N 4.656 125.975 121.223 0.160 0.000 2.325 313 L HA 0.482 4.821 4.340 -0.002 0.000 0.281 313 L C -0.805 176.148 176.870 0.138 0.000 1.004 313 L CA -1.252 53.752 54.840 0.273 0.000 0.823 313 L CB 1.930 44.138 42.059 0.248 0.000 1.236 313 L HN 0.287 nan 8.230 nan 0.000 0.415 314 V N 2.026 121.967 119.914 0.045 0.000 2.417 314 V HA 0.522 4.641 4.120 -0.002 0.000 0.291 314 V C -0.092 175.861 176.094 -0.235 0.000 1.024 314 V CA -0.264 61.929 62.300 -0.178 0.000 0.861 314 V CB 1.697 33.350 31.823 -0.284 0.000 0.985 314 V HN 0.786 nan 8.190 nan 0.000 0.436 315 S N 3.621 119.180 115.700 -0.235 0.000 2.541 315 S HA 0.714 5.183 4.470 -0.002 0.000 0.280 315 S C -1.508 172.939 174.600 -0.255 0.000 1.112 315 S CA -0.562 57.544 58.200 -0.158 0.000 0.925 315 S CB 1.032 64.264 63.200 0.054 0.000 1.067 315 S HN 0.566 nan 8.310 nan 0.000 0.479 316 W N 3.224 124.420 121.300 -0.172 0.000 2.509 316 W HA 0.672 5.331 4.660 -0.002 0.000 0.351 316 W C -0.818 175.670 176.519 -0.052 0.000 1.107 316 W CA -0.458 56.705 57.345 -0.303 0.000 1.264 316 W CB 1.047 29.841 29.460 -1.110 0.000 1.312 316 W HN 0.656 nan 8.180 nan 0.000 0.608 317 Y N -0.495 119.844 120.300 0.064 0.000 2.376 317 Y HA 0.227 4.776 4.550 -0.002 0.000 0.321 317 Y C -1.058 174.919 175.900 0.129 0.000 1.189 317 Y CA -2.077 56.069 58.100 0.077 0.000 1.069 317 Y CB 0.289 38.786 38.460 0.062 0.000 1.292 317 Y HN 0.336 nan 8.280 nan 0.000 0.430 318 D N 4.397 124.927 120.400 0.217 0.000 2.367 318 D HA -0.002 4.636 4.640 -0.002 0.000 0.255 318 D C 0.785 177.234 176.300 0.247 0.000 1.300 318 D CA 0.331 54.457 54.000 0.210 0.000 0.959 318 D CB 0.475 41.482 40.800 0.346 0.000 1.064 318 D HN 0.822 nan 8.370 nan 0.000 0.509 319 N N 3.142 121.906 118.700 0.107 0.000 2.430 319 N HA -0.190 4.548 4.740 -0.002 0.000 0.186 319 N C 0.775 176.432 175.510 0.245 0.000 1.032 319 N CA 0.890 54.068 53.050 0.213 0.000 0.893 319 N CB 0.131 38.637 38.487 0.032 0.000 0.957 319 N HN 0.570 nan 8.380 nan 0.000 0.442 320 E N -0.196 120.166 120.200 0.270 0.000 2.065 320 E HA 0.000 4.349 4.350 -0.002 0.000 0.191 320 E C 1.612 178.403 176.600 0.318 0.000 0.960 320 E CA 0.153 56.725 56.400 0.288 0.000 0.824 320 E CB -0.176 29.726 29.700 0.336 0.000 0.793 320 E HN 0.367 nan 8.360 nan 0.000 0.459 321 W N 1.498 122.859 121.300 0.102 0.000 2.441 321 W HA -0.028 4.632 4.660 0.000 0.000 0.302 321 W C 2.042 178.578 176.519 0.028 0.000 1.191 321 W CA 1.374 58.711 57.345 -0.013 0.000 1.327 321 W CB -0.062 29.368 29.460 -0.049 0.000 1.128 321 W HN 0.117 nan 8.180 nan 0.000 0.522 322 G N -0.064 108.822 108.800 0.143 0.000 2.459 322 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.217 322 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.217 322 G C 1.263 176.146 174.900 -0.028 0.000 1.183 322 G CA 1.324 46.442 45.100 0.031 0.000 0.776 322 G HN 0.385 nan 8.290 nan 0.000 0.552 323 Y N 1.972 122.266 120.300 -0.010 0.000 2.097 323 Y HA -0.166 4.382 4.550 -0.003 0.000 0.282 323 Y C 3.224 179.065 175.900 -0.098 0.000 1.152 323 Y CA 1.998 60.086 58.100 -0.021 0.000 1.136 323 Y CB -0.285 38.210 38.460 0.059 0.000 0.975 323 Y HN 0.236 nan 8.280 nan 0.000 0.498 324 S N 0.629 116.321 115.700 -0.013 0.000 2.387 324 S HA -0.230 4.239 4.470 -0.002 0.000 0.230 324 S C 1.728 176.127 174.600 -0.336 0.000 1.035 324 S CA 1.383 59.496 58.200 -0.145 0.000 1.014 324 S CB -0.440 62.682 63.200 -0.130 0.000 0.836 324 S HN 0.574 nan 8.310 nan 0.000 0.466 325 N N 1.037 119.453 118.700 -0.474 0.000 2.142 325 N HA -0.035 4.704 4.740 -0.002 0.000 0.186 325 N C 1.773 177.081 175.510 -0.336 0.000 1.023 325 N CA 0.807 53.585 53.050 -0.452 0.000 0.852 325 N CB -0.193 37.988 38.487 -0.510 0.000 0.998 325 N HN 0.263 nan 8.380 nan 0.000 0.424 326 R N 1.049 121.341 120.500 -0.347 0.000 2.105 326 R HA -0.026 4.313 4.340 -0.002 0.000 0.239 326 R C 2.285 178.375 176.300 -0.350 0.000 1.135 326 R CA 0.485 56.377 56.100 -0.347 0.000 0.967 326 R CB -1.207 28.861 30.300 -0.387 0.000 0.861 326 R HN 0.133 nan 8.270 nan 0.000 0.442 327 V N 1.775 121.454 119.914 -0.391 0.000 2.343 327 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 327 V C 2.507 178.478 176.094 -0.205 0.000 1.051 327 V CA 1.537 63.665 62.300 -0.287 0.000 1.036 327 V CB -0.490 31.197 31.823 -0.226 0.000 0.654 327 V HN 0.194 nan 8.190 nan 0.000 0.451 328 L N -0.402 120.700 121.223 -0.202 0.000 2.027 328 L HA -0.166 4.173 4.340 -0.002 0.000 0.206 328 L C 2.408 179.178 176.870 -0.166 0.000 1.074 328 L CA 1.605 56.347 54.840 -0.165 0.000 0.745 328 L CB -0.872 41.087 42.059 -0.166 0.000 0.898 328 L HN 0.301 nan 8.230 nan 0.000 0.433 329 D N 0.166 120.446 120.400 -0.199 0.000 2.158 329 D HA -0.199 4.439 4.640 -0.002 0.000 0.197 329 D C 2.042 178.230 176.300 -0.186 0.000 0.995 329 D CA 1.199 55.079 54.000 -0.199 0.000 0.846 329 D CB -0.110 40.538 40.800 -0.253 0.000 0.941 329 D HN 0.128 nan 8.370 nan 0.000 0.456 330 L N 0.568 121.668 121.223 -0.205 0.000 2.095 330 L HA 0.087 4.426 4.340 -0.002 0.000 0.204 330 L C 2.124 178.892 176.870 -0.170 0.000 1.080 330 L CA 1.427 56.152 54.840 -0.192 0.000 0.759 330 L CB -0.871 41.071 42.059 -0.196 0.000 0.914 330 L HN -0.031 nan 8.230 nan 0.000 0.439 331 A N -0.859 121.867 122.820 -0.158 0.000 1.892 331 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 331 A C 2.264 179.772 177.584 -0.127 0.000 1.188 331 A CA 2.432 54.383 52.037 -0.142 0.000 0.631 331 A CB -1.221 17.706 19.000 -0.121 0.000 0.822 331 A HN 0.301 nan 8.150 nan 0.000 0.447 332 V N -0.638 119.214 119.914 -0.104 0.000 2.261 332 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 332 V C 2.464 178.512 176.094 -0.078 0.000 1.047 332 V CA 2.587 64.839 62.300 -0.080 0.000 1.015 332 V CB -1.095 30.689 31.823 -0.066 0.000 0.642 332 V HN 0.854 nan 8.190 nan 0.000 0.446 333 H N 1.035 120.007 119.070 -0.162 0.000 2.289 333 H HA -0.205 4.349 4.556 -0.002 0.000 0.296 333 H C 2.046 177.247 175.328 -0.212 0.000 1.091 333 H CA 2.700 58.655 56.048 -0.156 0.000 1.274 333 H CB -0.333 29.327 29.762 -0.170 0.000 1.364 333 H HN 0.545 nan 8.280 nan 0.000 0.490 334 I N -2.455 117.890 120.570 -0.376 0.000 2.676 334 I HA -0.073 4.096 4.170 -0.002 0.000 0.259 334 I C 1.725 177.713 176.117 -0.214 0.000 1.194 334 I CA 1.534 62.479 61.300 -0.592 0.000 1.473 334 I CB -0.267 37.224 38.000 -0.849 0.000 1.096 334 I HN 0.126 nan 8.210 nan 0.000 0.443 335 T N 0.923 115.378 114.554 -0.164 0.000 2.894 335 T HA 0.000 4.349 4.350 -0.002 0.000 0.258 335 T C 1.202 175.853 174.700 -0.081 0.000 1.043 335 T CA 1.400 63.447 62.100 -0.089 0.000 1.141 335 T CB -0.361 68.460 68.868 -0.078 0.000 0.873 335 T HN 0.685 nan 8.240 nan 0.000 0.449 336 T N 0.000 114.485 114.554 -0.114 0.000 3.816 336 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 336 T CA 0.000 62.041 62.100 -0.099 0.000 1.349 336 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658