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 1q4n_1_X DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEWKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTcGND WVcEHRWRQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.957 175.900 0.094 0.000 1.272 2 Y CA 0.000 58.198 58.100 0.163 0.000 1.940 2 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 3 S N 1.601 117.372 115.700 0.118 0.000 2.523 3 S HA 0.221 4.693 4.470 0.003 0.000 0.275 3 S C 1.287 175.625 174.600 -0.437 0.000 1.281 3 S CA 0.282 58.412 58.200 -0.118 0.000 1.050 3 S CB 1.342 64.522 63.200 -0.033 0.000 0.937 3 S HN 0.438 nan 8.310 nan 0.000 0.492 4 S N 3.021 118.155 115.700 -0.943 0.000 2.419 4 S HA -0.168 4.303 4.470 0.003 0.000 0.233 4 S C 0.785 175.161 174.600 -0.372 0.000 1.016 4 S CA 0.899 58.231 58.200 -1.446 0.000 0.974 4 S CB -0.488 61.869 63.200 -1.405 0.000 0.786 4 S HN 0.813 nan 8.310 nan 0.000 0.492 5 N N 1.565 120.173 118.700 -0.153 0.000 2.741 5 N HA -0.139 4.602 4.740 0.003 0.000 0.251 5 N C 0.035 175.642 175.510 0.161 0.000 1.112 5 N CA 1.323 54.412 53.050 0.065 0.000 0.750 5 N CB -2.556 35.973 38.487 0.070 0.000 1.119 5 N HN 0.898 nan 8.380 nan 0.000 0.561 6 T N -1.959 112.653 114.554 0.096 0.000 2.860 6 T HA 0.196 4.548 4.350 0.003 0.000 0.299 6 T C 0.656 175.401 174.700 0.075 0.000 1.045 6 T CA -0.404 61.767 62.100 0.119 0.000 1.071 6 T CB 1.540 70.489 68.868 0.134 0.000 0.985 6 T HN 0.088 nan 8.240 nan 0.000 0.537 7 Q N 1.039 120.868 119.800 0.048 0.000 2.369 7 Q HA 0.007 4.349 4.340 0.003 0.000 0.295 7 Q C 0.339 176.352 176.000 0.022 0.000 1.075 7 Q CA -0.104 55.712 55.803 0.022 0.000 0.941 7 Q CB 0.350 29.090 28.738 0.004 0.000 1.260 7 Q HN 0.701 nan 8.270 nan 0.000 0.417 8 Q N 0.405 120.214 119.800 0.014 0.000 2.304 8 Q HA 0.085 4.427 4.340 0.003 0.000 0.301 8 Q C 0.633 176.631 176.000 -0.004 0.000 1.063 8 Q CA 1.611 57.417 55.803 0.006 0.000 0.947 8 Q CB 0.072 28.812 28.738 0.004 0.000 1.201 8 Q HN 0.813 nan 8.270 nan 0.000 0.389 9 G N 3.578 112.370 108.800 -0.012 0.000 2.159 9 G HA2 -0.283 3.679 3.960 0.003 0.000 0.256 9 G HA3 -0.283 3.679 3.960 0.003 0.000 0.256 9 G C -0.273 174.606 174.900 -0.036 0.000 0.977 9 G CA 0.310 45.393 45.100 -0.029 0.000 0.652 9 G HN 0.602 nan 8.290 nan 0.000 0.531 10 R N -0.330 120.160 120.500 -0.017 0.000 2.513 10 R HA 0.606 4.947 4.340 0.003 0.000 0.301 10 R C 0.756 177.051 176.300 -0.009 0.000 0.968 10 R CA 0.030 56.119 56.100 -0.019 0.000 0.872 10 R CB 1.478 31.789 30.300 0.018 0.000 1.177 10 R HN 0.305 nan 8.270 nan 0.000 0.444 11 T N -2.979 111.524 114.554 -0.086 0.000 3.058 11 T HA 0.240 4.592 4.350 0.003 0.000 0.278 11 T C 0.308 174.724 174.700 -0.473 0.000 0.974 11 T CA -0.228 61.755 62.100 -0.194 0.000 0.893 11 T CB 0.522 69.268 68.868 -0.204 0.000 1.138 11 T HN 0.275 nan 8.240 nan 0.000 0.529 12 S N 0.509 116.045 115.700 -0.273 0.000 2.570 12 S HA 0.745 5.216 4.470 0.003 0.000 0.286 12 S C -0.971 173.653 174.600 0.039 0.000 1.099 12 S CA -0.796 57.235 58.200 -0.281 0.000 0.913 12 S CB 1.753 64.814 63.200 -0.231 0.000 1.085 12 S HN 0.338 nan 8.310 nan 0.000 0.480 13 I N 1.582 122.211 120.570 0.098 0.000 2.460 13 I HA 0.547 4.718 4.170 0.003 0.000 0.298 13 I C -0.584 175.624 176.117 0.151 0.000 0.989 13 I CA -0.843 60.559 61.300 0.170 0.000 1.173 13 I CB 1.824 39.877 38.000 0.090 0.000 1.338 13 I HN 0.318 nan 8.210 nan 0.000 0.456 14 V N 6.077 126.082 119.914 0.152 0.000 2.513 14 V HA 0.327 4.449 4.120 0.003 0.000 0.299 14 V C -0.543 175.566 176.094 0.025 0.000 1.035 14 V CA -0.380 61.957 62.300 0.061 0.000 0.889 14 V CB 1.559 33.322 31.823 -0.099 0.000 0.988 14 V HN 0.752 nan 8.190 nan 0.000 0.440 15 H N 6.942 125.965 119.070 -0.078 0.000 2.846 15 H HA 0.375 4.933 4.556 0.003 0.000 0.278 15 H C -0.433 174.810 175.328 -0.142 0.000 1.117 15 H CA -0.741 55.277 56.048 -0.050 0.000 1.406 15 H CB 0.809 30.564 29.762 -0.012 0.000 1.445 15 H HN 0.612 nan 8.280 nan 0.000 0.469 16 L N 7.642 128.795 121.223 -0.117 0.000 2.422 16 L HA 0.069 4.411 4.340 0.003 0.000 0.256 16 L C -0.206 176.591 176.870 -0.122 0.000 1.202 16 L CA -0.557 53.921 54.840 -0.604 0.000 1.119 16 L CB -0.519 40.852 42.059 -1.147 0.000 1.383 16 L HN 0.548 nan 8.230 nan 0.000 0.411 17 F N 4.320 124.104 119.950 -0.276 0.000 2.533 17 F HA 0.058 4.587 4.527 0.003 0.000 0.378 17 F C 1.332 177.345 175.800 0.354 0.000 1.070 17 F CA -0.021 57.836 58.000 -0.238 0.000 1.172 17 F CB -0.060 38.607 39.000 -0.554 0.000 1.085 17 F HN 0.505 nan 8.300 nan 0.000 0.552 18 E N 2.453 122.680 120.200 0.045 0.000 3.673 18 E HA -0.302 4.050 4.350 0.003 0.000 0.309 18 E C -0.431 176.279 176.600 0.182 0.000 0.819 18 E CA 0.957 57.362 56.400 0.008 0.000 1.111 18 E CB -1.669 27.901 29.700 -0.216 0.000 1.561 18 E HN 0.634 nan 8.360 nan 0.000 0.450 19 W N 1.804 123.051 121.300 -0.089 0.000 2.148 19 W HA 0.142 4.804 4.660 0.003 0.000 0.347 19 W C 1.591 177.939 176.519 -0.285 0.000 1.288 19 W CA 0.148 57.315 57.345 -0.297 0.000 1.252 19 W CB 0.224 29.504 29.460 -0.300 0.000 1.156 19 W HN -0.101 nan 8.180 nan 0.000 0.580 20 R N 1.673 122.093 120.500 -0.133 0.000 2.490 20 R HA 0.103 4.444 4.340 0.003 0.000 0.278 20 R C 1.029 177.361 176.300 0.053 0.000 1.069 20 R CA -0.498 55.451 56.100 -0.251 0.000 1.080 20 R CB 0.592 30.762 30.300 -0.217 0.000 1.030 20 R HN 0.705 nan 8.270 nan 0.000 0.491 21 W N 1.096 122.435 121.300 0.065 0.000 2.338 21 W HA -0.223 4.439 4.660 0.002 0.000 0.304 21 W C 2.049 178.574 176.519 0.010 0.000 1.212 21 W CA 0.461 57.830 57.345 0.040 0.000 1.264 21 W CB -0.331 29.167 29.460 0.064 0.000 1.142 21 W HN 0.470 nan 8.180 nan 0.000 0.512 22 V N -1.801 118.242 119.914 0.214 0.000 2.515 22 V HA -0.243 3.879 4.120 0.003 0.000 0.250 22 V C 1.616 177.757 176.094 0.079 0.000 1.058 22 V CA 2.203 64.572 62.300 0.114 0.000 1.064 22 V CB -0.843 31.017 31.823 0.062 0.000 0.675 22 V HN 0.075 nan 8.190 nan 0.000 0.461 23 D N 0.663 121.100 120.400 0.061 0.000 2.149 23 D HA 0.013 4.655 4.640 0.003 0.000 0.201 23 D C 2.214 178.645 176.300 0.218 0.000 0.972 23 D CA 1.725 55.754 54.000 0.050 0.000 0.835 23 D CB -0.014 40.690 40.800 -0.159 0.000 0.966 23 D HN 0.510 nan 8.370 nan 0.000 0.476 24 I N 1.437 122.167 120.570 0.266 0.000 2.286 24 I HA -0.228 3.944 4.170 0.003 0.000 0.248 24 I C 2.568 178.724 176.117 0.064 0.000 1.115 24 I CA 0.786 62.188 61.300 0.171 0.000 1.392 24 I CB -0.215 37.877 38.000 0.154 0.000 1.065 24 I HN -0.095 nan 8.210 nan 0.000 0.418 25 A N 1.064 123.920 122.820 0.061 0.000 1.877 25 A HA -0.169 4.152 4.320 0.003 0.000 0.216 25 A C 2.317 179.913 177.584 0.021 0.000 1.186 25 A CA 1.432 53.473 52.037 0.007 0.000 0.620 25 A CB -0.845 18.162 19.000 0.011 0.000 0.822 25 A HN 0.359 nan 8.150 nan 0.000 0.443 26 L N -1.053 120.199 121.223 0.048 0.000 2.046 26 L HA -0.194 4.148 4.340 0.003 0.000 0.208 26 L C 2.674 179.588 176.870 0.073 0.000 1.077 26 L CA 1.761 56.632 54.840 0.052 0.000 0.747 26 L CB -0.369 41.718 42.059 0.048 0.000 0.896 26 L HN 0.479 nan 8.230 nan 0.000 0.432 27 E N -0.452 119.808 120.200 0.100 0.000 2.118 27 E HA -0.222 4.130 4.350 0.003 0.000 0.195 27 E C 2.233 178.875 176.600 0.070 0.000 0.992 27 E CA 1.518 57.986 56.400 0.115 0.000 0.804 27 E CB -0.251 29.528 29.700 0.131 0.000 0.741 27 E HN 0.450 nan 8.360 nan 0.000 0.458 28 c N 0.510 119.119 118.600 0.015 0.000 2.413 28 c HA -0.112 4.460 4.570 0.003 0.000 0.276 28 c C 2.395 176.499 174.090 0.024 0.000 1.236 28 c CA 1.197 57.522 56.329 -0.006 0.000 1.735 28 c CB -0.883 41.596 42.510 -0.053 0.000 2.031 28 c HN 0.540 nan 8.230 nan 0.000 0.474 29 E N 0.280 120.497 120.200 0.029 0.000 2.072 29 E HA -0.150 4.202 4.350 0.003 0.000 0.190 29 E C 2.363 178.997 176.600 0.056 0.000 0.982 29 E CA 0.878 57.298 56.400 0.032 0.000 0.803 29 E CB -0.209 29.507 29.700 0.026 0.000 0.755 29 E HN 0.697 nan 8.360 nan 0.000 0.453 30 R N -1.138 119.416 120.500 0.090 0.000 2.280 30 R HA 0.015 4.357 4.340 0.003 0.000 0.195 30 R C 0.965 177.378 176.300 0.188 0.000 0.935 30 R CA 0.847 57.018 56.100 0.118 0.000 1.033 30 R CB 0.196 30.568 30.300 0.120 0.000 0.964 30 R HN 0.232 nan 8.270 nan 0.000 0.489 31 Y N -0.247 120.076 120.300 0.039 0.000 3.032 31 Y HA 0.252 4.803 4.550 0.003 0.000 0.232 31 Y C 1.636 177.579 175.900 0.072 0.000 1.099 31 Y CA -0.262 57.870 58.100 0.054 0.000 1.328 31 Y CB 0.255 38.742 38.460 0.045 0.000 1.432 31 Y HN -0.153 nan 8.280 nan 0.000 0.433 32 L N 0.319 121.653 121.223 0.186 0.000 2.093 32 L HA -0.095 4.246 4.340 0.003 0.000 0.208 32 L C 2.519 179.486 176.870 0.160 0.000 1.085 32 L CA 1.368 56.290 54.840 0.137 0.000 0.755 32 L CB -0.709 41.350 42.059 -0.000 0.000 0.904 32 L HN 0.368 nan 8.230 nan 0.000 0.435 33 A N 0.913 123.779 122.820 0.076 0.000 1.841 33 A HA -0.066 4.255 4.320 0.003 0.000 0.214 33 A C 0.001 177.601 177.584 0.025 0.000 1.195 33 A CA 1.362 53.426 52.037 0.046 0.000 0.611 33 A CB -1.867 17.143 19.000 0.017 0.000 0.835 33 A HN 0.285 nan 8.150 nan 0.000 0.443 34 P HA -0.083 nan 4.420 nan 0.000 0.222 34 P C 0.486 177.751 177.300 -0.058 0.000 1.147 34 P CA 1.164 64.244 63.100 -0.034 0.000 0.790 34 P CB -0.017 31.656 31.700 -0.045 0.000 0.780 35 K N -0.769 119.589 120.400 -0.070 0.000 2.417 35 K HA 0.320 4.641 4.320 0.003 0.000 0.196 35 K C 1.208 177.815 176.600 0.012 0.000 1.023 35 K CA 0.457 56.714 56.287 -0.050 0.000 1.122 35 K CB -0.926 31.504 32.500 -0.117 0.000 0.850 35 K HN 0.143 nan 8.250 nan 0.000 0.521 36 G N 0.785 109.605 108.800 0.033 0.000 2.198 36 G HA2 -0.289 3.672 3.960 0.003 0.000 0.260 36 G HA3 -0.289 3.672 3.960 0.003 0.000 0.260 36 G C -0.223 174.656 174.900 -0.035 0.000 1.025 36 G CA -0.273 44.819 45.100 -0.013 0.000 0.769 36 G HN 0.223 nan 8.290 nan 0.000 0.507 37 F N 0.427 120.378 119.950 0.002 0.000 2.495 37 F HA 0.450 4.979 4.527 0.003 0.000 0.365 37 F C 1.866 177.683 175.800 0.029 0.000 1.090 37 F CA 1.032 59.047 58.000 0.025 0.000 1.235 37 F CB 1.246 40.278 39.000 0.054 0.000 1.119 37 F HN 0.014 nan 8.300 nan 0.000 0.562 38 G N 1.814 110.727 108.800 0.188 0.000 2.421 38 G HA2 0.377 4.339 3.960 0.003 0.000 0.217 38 G HA3 0.377 4.339 3.960 0.003 0.000 0.217 38 G C 0.520 175.562 174.900 0.237 0.000 1.143 38 G CA 0.691 45.898 45.100 0.179 0.000 0.784 38 G HN 1.047 nan 8.290 nan 0.000 0.541 39 G N -2.239 106.730 108.800 0.282 0.000 2.322 39 G HA2 0.439 4.400 3.960 0.003 0.000 0.295 39 G HA3 0.439 4.400 3.960 0.003 0.000 0.295 39 G C -2.192 172.858 174.900 0.250 0.000 1.369 39 G CA -0.233 45.048 45.100 0.302 0.000 0.821 39 G HN 0.535 nan 8.290 nan 0.000 0.536 40 V N 0.529 120.576 119.914 0.221 0.000 2.577 40 V HA 0.553 4.675 4.120 0.003 0.000 0.303 40 V C -0.021 176.205 176.094 0.221 0.000 1.042 40 V CA -0.652 61.712 62.300 0.107 0.000 0.872 40 V CB 1.595 33.385 31.823 -0.055 0.000 0.998 40 V HN 0.871 nan 8.190 nan 0.000 0.423 41 Q N 3.420 123.341 119.800 0.203 0.000 2.279 41 Q HA 0.592 4.934 4.340 0.003 0.000 0.256 41 Q C -0.606 175.528 176.000 0.222 0.000 0.937 41 Q CA -0.410 55.511 55.803 0.197 0.000 0.933 41 Q CB 1.749 30.530 28.738 0.071 0.000 1.189 41 Q HN 0.812 nan 8.270 nan 0.000 0.417 42 V N 1.197 121.245 119.914 0.223 0.000 2.713 42 V HA 0.574 4.696 4.120 0.003 0.000 0.307 42 V C 0.048 176.384 176.094 0.405 0.000 1.052 42 V CA -0.850 61.664 62.300 0.356 0.000 0.967 42 V CB 1.715 33.728 31.823 0.318 0.000 1.019 42 V HN 0.770 nan 8.190 nan 0.000 0.459 43 S N 3.536 119.548 115.700 0.520 0.000 2.576 43 S HA 0.297 4.769 4.470 0.003 0.000 0.272 43 S C -2.359 172.470 174.600 0.381 0.000 1.352 43 S CA -0.245 58.211 58.200 0.426 0.000 1.021 43 S CB 0.166 63.572 63.200 0.342 0.000 0.887 43 S HN 0.846 nan 8.310 nan 0.000 0.542 44 P HA 0.053 nan 4.420 nan 0.000 0.258 44 P C -1.916 175.532 177.300 0.247 0.000 1.187 44 P CA -0.711 62.482 63.100 0.155 0.000 0.767 44 P CB 0.055 31.726 31.700 -0.048 0.000 0.770 45 P HA -0.036 nan 4.420 nan 0.000 0.249 45 P C -0.249 177.139 177.300 0.146 0.000 1.229 45 P CA 0.609 63.886 63.100 0.295 0.000 0.788 45 P CB 0.167 31.735 31.700 -0.219 0.000 1.072 46 N N 0.331 119.099 118.700 0.114 0.000 2.487 46 N HA 0.082 4.823 4.740 0.003 0.000 0.292 46 N C -0.317 175.172 175.510 -0.035 0.000 1.108 46 N CA -0.540 52.514 53.050 0.006 0.000 0.956 46 N CB 1.606 39.998 38.487 -0.158 0.000 1.176 46 N HN -0.078 nan 8.380 nan 0.000 0.484 47 E N 0.690 120.851 120.200 -0.064 0.000 2.502 47 E HA -0.096 4.256 4.350 0.003 0.000 0.261 47 E C -0.343 176.182 176.600 -0.126 0.000 0.974 47 E CA 0.079 56.433 56.400 -0.076 0.000 0.936 47 E CB 0.328 29.982 29.700 -0.076 0.000 0.926 47 E HN 0.740 nan 8.360 nan 0.000 0.459 48 N N 1.801 120.431 118.700 -0.117 0.000 2.577 48 N HA 0.247 4.989 4.740 0.003 0.000 0.285 48 N C -0.888 174.516 175.510 -0.177 0.000 1.309 48 N CA -0.775 52.187 53.050 -0.147 0.000 0.798 48 N CB 0.987 39.412 38.487 -0.104 0.000 1.463 48 N HN 0.174 nan 8.380 nan 0.000 0.518 49 V N 0.328 120.121 119.914 -0.201 0.000 2.585 49 V HA 0.271 4.392 4.120 0.003 0.000 0.296 49 V C 0.762 176.812 176.094 -0.074 0.000 1.035 49 V CA -0.516 61.695 62.300 -0.149 0.000 1.084 49 V CB 0.391 32.166 31.823 -0.080 0.000 0.953 49 V HN 0.821 nan 8.190 nan 0.000 0.483 50 A N 7.113 129.925 122.820 -0.014 0.000 2.343 50 A HA 0.603 4.925 4.320 0.003 0.000 0.305 50 A C -0.213 177.355 177.584 -0.027 0.000 1.308 50 A CA -0.313 51.681 52.037 -0.072 0.000 0.949 50 A CB -0.317 18.704 19.000 0.033 0.000 1.148 50 A HN 0.775 nan 8.150 nan 0.000 0.545 51 I N 2.683 123.141 120.570 -0.187 0.000 2.315 51 I HA 0.228 4.400 4.170 0.003 0.000 0.291 51 I C 0.396 176.346 176.117 -0.278 0.000 1.006 51 I CA -0.285 60.937 61.300 -0.131 0.000 1.265 51 I CB 1.169 39.062 38.000 -0.179 0.000 1.387 51 I HN 0.814 nan 8.210 nan 0.000 0.475 52 H N 2.893 121.901 119.070 -0.104 0.000 2.648 52 H HA 0.176 4.734 4.556 0.003 0.000 0.265 52 H C 0.042 175.355 175.328 -0.025 0.000 0.961 52 H CA 0.083 56.091 56.048 -0.067 0.000 1.185 52 H CB 0.245 30.017 29.762 0.016 0.000 1.449 52 H HN 0.398 nan 8.280 nan 0.000 0.523 53 N N 1.805 120.514 118.700 0.016 0.000 2.491 53 N HA 0.159 4.901 4.740 0.003 0.000 0.274 53 N C -2.624 172.807 175.510 -0.131 0.000 1.023 53 N CA -1.906 51.106 53.050 -0.062 0.000 0.902 53 N CB 1.470 39.947 38.487 -0.018 0.000 1.267 53 N HN -0.037 nan 8.380 nan 0.000 0.503 54 P HA 0.170 nan 4.420 nan 0.000 0.277 54 P C -0.503 176.562 177.300 -0.392 0.000 1.276 54 P CA -0.404 62.337 63.100 -0.599 0.000 0.788 54 P CB 0.569 31.369 31.700 -1.501 0.000 1.114 55 F N 2.246 121.960 119.950 -0.393 0.000 2.512 55 F HA 0.124 4.652 4.527 0.003 0.000 0.350 55 F C 0.691 176.481 175.800 -0.016 0.000 1.212 55 F CA -0.135 57.808 58.000 -0.094 0.000 1.099 55 F CB -0.415 38.620 39.000 0.058 0.000 1.238 55 F HN 0.212 nan 8.300 nan 0.000 0.600 56 R N 2.975 123.070 120.500 -0.674 0.000 3.205 56 R HA -0.146 4.195 4.340 0.003 0.000 0.249 56 R C -2.702 173.394 176.300 -0.339 0.000 0.937 56 R CA 0.272 55.995 56.100 -0.628 0.000 0.641 56 R CB -2.493 27.305 30.300 -0.836 0.000 1.114 56 R HN 0.393 nan 8.270 nan 0.000 0.451 57 P HA -0.015 nan 4.420 nan 0.000 0.274 57 P C 1.558 178.561 177.300 -0.494 0.000 1.237 57 P CA -0.501 62.297 63.100 -0.505 0.000 0.793 57 P CB 0.206 31.002 31.700 -1.507 0.000 0.977 58 W N 2.962 124.140 121.300 -0.204 0.000 2.350 58 W HA -0.126 4.536 4.660 0.003 0.000 0.289 58 W C 1.554 178.206 176.519 0.221 0.000 1.215 58 W CA 0.938 58.319 57.345 0.061 0.000 1.236 58 W CB -1.851 27.817 29.460 0.347 0.000 1.130 58 W HN 0.462 nan 8.180 nan 0.000 0.541 59 W N 3.291 124.257 121.300 -0.556 0.000 3.077 59 W HA 0.041 4.703 4.660 0.003 0.000 0.245 59 W C 1.692 178.196 176.519 -0.025 0.000 1.316 59 W CA 0.845 57.969 57.345 -0.370 0.000 1.537 59 W CB -1.438 27.491 29.460 -0.885 0.000 1.131 59 W HN 0.219 nan 8.180 nan 0.000 0.695 60 E N 2.002 122.155 120.200 -0.078 0.000 2.204 60 E HA -0.209 4.143 4.350 0.003 0.000 0.195 60 E C 1.835 178.450 176.600 0.025 0.000 0.990 60 E CA 1.094 57.477 56.400 -0.028 0.000 0.821 60 E CB -0.600 28.980 29.700 -0.200 0.000 0.750 60 E HN 0.253 nan 8.360 nan 0.000 0.477 61 R N -0.478 120.043 120.500 0.034 0.000 2.280 61 R HA -0.047 4.294 4.340 0.003 0.000 0.207 61 R C 0.562 176.689 176.300 -0.290 0.000 1.043 61 R CA 0.822 56.852 56.100 -0.117 0.000 1.006 61 R CB -0.080 30.139 30.300 -0.135 0.000 0.885 61 R HN 0.335 nan 8.270 nan 0.000 0.467 62 Y N 0.311 120.744 120.300 0.221 0.000 2.532 62 Y HA 0.183 4.734 4.550 0.002 0.000 0.283 62 Y C 0.231 176.238 175.900 0.178 0.000 1.181 62 Y CA 0.041 58.301 58.100 0.267 0.000 1.256 62 Y CB 0.498 39.154 38.460 0.327 0.000 1.112 62 Y HN -0.097 nan 8.280 nan 0.000 0.521 63 Q N 1.052 120.931 119.800 0.132 0.000 2.907 63 Q HA 0.272 4.614 4.340 0.003 0.000 0.262 63 Q C -2.737 173.236 176.000 -0.046 0.000 0.997 63 Q CA -2.041 53.782 55.803 0.034 0.000 0.797 63 Q CB 1.321 30.081 28.738 0.036 0.000 1.228 63 Q HN 0.072 nan 8.270 nan 0.000 0.466 64 P HA -0.045 nan 4.420 nan 0.000 0.267 64 P C 0.177 177.326 177.300 -0.252 0.000 1.200 64 P CA 0.092 63.102 63.100 -0.149 0.000 0.772 64 P CB 1.227 32.848 31.700 -0.131 0.000 0.855 65 V N 0.357 120.101 119.914 -0.283 0.000 3.219 65 V HA 0.099 4.221 4.120 0.003 0.000 0.240 65 V C 0.853 176.855 176.094 -0.153 0.000 1.222 65 V CA 1.479 63.639 62.300 -0.235 0.000 1.181 65 V CB 0.513 32.066 31.823 -0.451 0.000 0.941 65 V HN 0.793 nan 8.190 nan 0.000 0.471 66 S N -2.213 113.306 115.700 -0.301 0.000 2.790 66 S HA 0.467 4.939 4.470 0.003 0.000 0.292 66 S C -0.678 173.548 174.600 -0.623 0.000 1.197 66 S CA -0.359 57.579 58.200 -0.436 0.000 0.851 66 S CB 0.981 64.073 63.200 -0.179 0.000 1.217 66 S HN -0.007 nan 8.310 nan 0.000 0.526 67 Y N 0.794 120.952 120.300 -0.237 0.000 2.524 67 Y HA 0.465 5.017 4.550 0.003 0.000 0.266 67 Y C 0.543 176.371 175.900 -0.119 0.000 1.180 67 Y CA -0.841 57.030 58.100 -0.381 0.000 1.244 67 Y CB -0.365 37.844 38.460 -0.418 0.000 1.125 67 Y HN 0.393 nan 8.280 nan 0.000 0.524 68 K N 1.104 121.521 120.400 0.028 0.000 2.401 68 K HA 0.190 4.511 4.320 0.003 0.000 0.278 68 K C -0.183 176.461 176.600 0.074 0.000 1.018 68 K CA -0.001 56.335 56.287 0.083 0.000 0.981 68 K CB 0.609 33.143 32.500 0.056 0.000 0.933 68 K HN 0.157 nan 8.250 nan 0.000 0.477 69 L N 3.735 125.017 121.223 0.098 0.000 2.423 69 L HA 0.177 4.519 4.340 0.003 0.000 0.249 69 L C -0.415 176.531 176.870 0.127 0.000 1.276 69 L CA -0.514 54.354 54.840 0.045 0.000 1.199 69 L CB 0.023 42.024 42.059 -0.097 0.000 1.407 69 L HN 0.614 nan 8.230 nan 0.000 0.410 70 c N 2.043 120.713 118.600 0.115 0.000 2.919 70 c HA 0.613 5.184 4.570 0.003 0.000 0.337 70 c C 0.344 174.471 174.090 0.062 0.000 1.039 70 c CA -0.175 56.217 56.329 0.104 0.000 1.373 70 c CB 0.367 42.923 42.510 0.076 0.000 1.843 70 c HN 0.811 nan 8.230 nan 0.000 0.493 71 T N 1.613 116.200 114.554 0.054 0.000 2.804 71 T HA 0.498 4.849 4.350 0.003 0.000 0.290 71 T C 1.026 175.662 174.700 -0.107 0.000 1.099 71 T CA -0.714 61.369 62.100 -0.027 0.000 1.011 71 T CB 1.121 69.981 68.868 -0.013 0.000 1.291 71 T HN 0.517 nan 8.240 nan 0.000 0.523 72 R N 0.211 120.624 120.500 -0.146 0.000 2.200 72 R HA -0.041 4.300 4.340 0.003 0.000 0.234 72 R C 2.218 178.342 176.300 -0.294 0.000 1.127 72 R CA 1.309 57.299 56.100 -0.183 0.000 0.989 72 R CB -0.535 29.661 30.300 -0.175 0.000 0.869 72 R HN 0.584 nan 8.270 nan 0.000 0.459 73 S N -0.524 114.882 115.700 -0.490 0.000 2.453 73 S HA 0.079 4.551 4.470 0.003 0.000 0.231 73 S C 0.879 174.847 174.600 -1.054 0.000 1.005 73 S CA 0.786 58.401 58.200 -0.976 0.000 0.949 73 S CB 0.489 62.520 63.200 -1.949 0.000 0.774 73 S HN 0.662 nan 8.310 nan 0.000 0.510 74 G N 1.244 109.694 108.800 -0.583 0.000 2.369 74 G HA2 0.181 4.143 3.960 0.003 0.000 0.293 74 G HA3 0.181 4.143 3.960 0.003 0.000 0.293 74 G C -1.403 173.609 174.900 0.186 0.000 1.301 74 G CA -0.577 44.439 45.100 -0.141 0.000 0.913 74 G HN 0.327 nan 8.290 nan 0.000 0.540 75 N N -0.744 118.113 118.700 0.262 0.000 2.538 75 N HA 0.419 5.161 4.740 0.003 0.000 0.292 75 N C 1.062 176.771 175.510 0.331 0.000 1.262 75 N CA 0.111 53.311 53.050 0.250 0.000 0.976 75 N CB 0.970 39.553 38.487 0.160 0.000 1.161 75 N HN 0.783 nan 8.380 nan 0.000 0.598 76 E N -0.877 119.463 120.200 0.233 0.000 2.072 76 E HA -0.211 4.141 4.350 0.003 0.000 0.191 76 E C 0.391 177.124 176.600 0.222 0.000 0.985 76 E CA 1.231 57.761 56.400 0.218 0.000 0.801 76 E CB -0.136 29.674 29.700 0.183 0.000 0.750 76 E HN 0.521 nan 8.360 nan 0.000 0.452 77 D N 0.705 121.216 120.400 0.186 0.000 2.123 77 D HA -0.181 4.461 4.640 0.003 0.000 0.196 77 D C 1.739 178.136 176.300 0.162 0.000 0.992 77 D CA 1.284 55.376 54.000 0.154 0.000 0.833 77 D CB -0.126 40.748 40.800 0.124 0.000 0.954 77 D HN 0.399 nan 8.370 nan 0.000 0.455 78 E N -0.508 119.828 120.200 0.225 0.000 2.107 78 E HA -0.119 4.233 4.350 0.003 0.000 0.191 78 E C 1.909 178.644 176.600 0.225 0.000 0.982 78 E CA 0.258 56.815 56.400 0.262 0.000 0.809 78 E CB -0.155 29.765 29.700 0.366 0.000 0.756 78 E HN 0.224 nan 8.360 nan 0.000 0.459 79 F N 1.884 121.857 119.950 0.038 0.000 2.102 79 F HA -0.146 4.383 4.527 0.003 0.000 0.298 79 F C 2.277 177.926 175.800 -0.253 0.000 1.105 79 F CA 1.514 59.266 58.000 -0.414 0.000 1.239 79 F CB 0.074 38.787 39.000 -0.479 0.000 0.991 79 F HN -0.214 nan 8.300 nan 0.000 0.474 80 R N 0.222 120.734 120.500 0.020 0.000 2.083 80 R HA -0.233 4.109 4.340 0.003 0.000 0.237 80 R C 2.334 178.587 176.300 -0.079 0.000 1.137 80 R CA 1.608 57.697 56.100 -0.017 0.000 0.951 80 R CB -0.970 29.390 30.300 0.099 0.000 0.851 80 R HN 0.422 nan 8.270 nan 0.000 0.434 81 N N 0.941 119.627 118.700 -0.025 0.000 2.094 81 N HA -0.242 4.499 4.740 0.003 0.000 0.191 81 N C 1.849 177.304 175.510 -0.091 0.000 1.023 81 N CA 1.648 54.687 53.050 -0.018 0.000 0.857 81 N CB -0.031 38.475 38.487 0.032 0.000 1.013 81 N HN 0.234 nan 8.380 nan 0.000 0.426 82 M N 0.703 120.203 119.600 -0.167 0.000 2.086 82 M HA -0.135 4.347 4.480 0.003 0.000 0.261 82 M C 1.925 178.021 176.300 -0.340 0.000 1.067 82 M CA 1.385 56.549 55.300 -0.226 0.000 1.116 82 M CB -0.008 32.417 32.600 -0.292 0.000 1.348 82 M HN -0.022 nan 8.290 nan 0.000 0.407 83 V N 0.135 119.751 119.914 -0.497 0.000 2.358 83 V HA -0.234 3.887 4.120 0.003 0.000 0.246 83 V C 2.323 178.132 176.094 -0.474 0.000 1.047 83 V CA 2.262 64.240 62.300 -0.538 0.000 1.035 83 V CB -1.225 30.236 31.823 -0.603 0.000 0.658 83 V HN 0.558 nan 8.190 nan 0.000 0.452 84 T N -0.287 114.105 114.554 -0.271 0.000 2.708 84 T HA -0.194 4.158 4.350 0.003 0.000 0.266 84 T C 2.103 176.731 174.700 -0.120 0.000 1.037 84 T CA 1.631 63.672 62.100 -0.098 0.000 1.146 84 T CB -0.219 68.736 68.868 0.145 0.000 0.865 84 T HN 0.412 nan 8.240 nan 0.000 0.435 85 R N -0.165 120.268 120.500 -0.112 0.000 2.115 85 R HA 0.005 4.347 4.340 0.003 0.000 0.230 85 R C 2.725 178.946 176.300 -0.132 0.000 1.111 85 R CA 1.079 57.132 56.100 -0.078 0.000 0.976 85 R CB -0.536 29.734 30.300 -0.050 0.000 0.870 85 R HN 0.383 nan 8.270 nan 0.000 0.445 86 c N 0.536 119.005 118.600 -0.218 0.000 2.489 86 c HA 0.018 4.589 4.570 0.003 0.000 0.279 86 c C 2.282 176.189 174.090 -0.305 0.000 1.266 86 c CA 0.339 56.530 56.329 -0.230 0.000 1.707 86 c CB -0.864 41.490 42.510 -0.259 0.000 2.059 86 c HN 0.509 nan 8.230 nan 0.000 0.481 87 N N 1.790 120.171 118.700 -0.531 0.000 2.149 87 N HA -0.115 4.626 4.740 0.003 0.000 0.188 87 N C 1.277 176.521 175.510 -0.444 0.000 1.019 87 N CA 1.234 53.804 53.050 -0.799 0.000 0.857 87 N CB -0.663 36.665 38.487 -1.931 0.000 0.997 87 N HN 0.521 nan 8.380 nan 0.000 0.426 88 N N 0.280 118.867 118.700 -0.188 0.000 2.289 88 N HA -0.088 4.654 4.740 0.003 0.000 0.184 88 N C 1.329 176.835 175.510 -0.007 0.000 1.016 88 N CA 0.625 53.703 53.050 0.048 0.000 0.872 88 N CB -0.019 38.531 38.487 0.104 0.000 0.973 88 N HN 0.275 nan 8.380 nan 0.000 0.433 89 V N -3.924 115.955 119.914 -0.059 0.000 3.177 89 V HA 0.563 4.684 4.120 0.003 0.000 0.342 89 V C 1.053 177.114 176.094 -0.055 0.000 1.379 89 V CA 0.095 62.371 62.300 -0.040 0.000 1.191 89 V CB -0.147 31.660 31.823 -0.026 0.000 1.167 89 V HN 0.199 nan 8.190 nan 0.000 0.471 90 G N 0.159 108.900 108.800 -0.097 0.000 2.147 90 G HA2 -0.190 3.771 3.960 0.003 0.000 0.244 90 G HA3 -0.190 3.771 3.960 0.003 0.000 0.244 90 G C -0.054 174.799 174.900 -0.078 0.000 1.005 90 G CA 0.137 45.181 45.100 -0.093 0.000 0.713 90 G HN 0.996 nan 8.290 nan 0.000 0.515 91 V N 1.542 121.391 119.914 -0.108 0.000 2.417 91 V HA 0.659 4.780 4.120 0.003 0.000 0.291 91 V C 0.475 176.481 176.094 -0.147 0.000 1.024 91 V CA -1.330 60.928 62.300 -0.069 0.000 0.861 91 V CB 1.579 33.377 31.823 -0.040 0.000 0.985 91 V HN 0.304 nan 8.190 nan 0.000 0.436 92 R N 3.402 123.848 120.500 -0.091 0.000 2.543 92 R HA 0.659 5.001 4.340 0.003 0.000 0.268 92 R C -0.756 175.353 176.300 -0.318 0.000 1.067 92 R CA -0.815 55.145 56.100 -0.232 0.000 1.142 92 R CB 1.082 31.252 30.300 -0.216 0.000 1.110 92 R HN 0.562 nan 8.270 nan 0.000 0.549 93 I N 1.544 121.792 120.570 -0.536 0.000 2.436 93 I HA 0.282 4.453 4.170 0.003 0.000 0.289 93 I C -0.989 174.736 176.117 -0.653 0.000 1.010 93 I CA -0.502 60.528 61.300 -0.450 0.000 1.098 93 I CB 1.336 39.071 38.000 -0.442 0.000 1.266 93 I HN 0.339 nan 8.210 nan 0.000 0.434 94 Y N 5.103 125.340 120.300 -0.105 0.000 2.341 94 Y HA 0.563 5.114 4.550 0.003 0.000 0.338 94 Y C -0.117 175.706 175.900 -0.129 0.000 0.965 94 Y CA -1.037 56.982 58.100 -0.134 0.000 1.108 94 Y CB 1.629 40.130 38.460 0.068 0.000 1.180 94 Y HN 0.141 nan 8.280 nan 0.000 0.458 95 V N 3.186 123.025 119.914 -0.125 0.000 2.509 95 V HA 0.063 4.184 4.120 0.003 0.000 0.284 95 V C -0.015 176.144 176.094 0.107 0.000 1.047 95 V CA -0.710 61.603 62.300 0.022 0.000 0.952 95 V CB 1.306 33.151 31.823 0.036 0.000 0.988 95 V HN 0.677 nan 8.190 nan 0.000 0.469 96 D N 4.403 124.883 120.400 0.134 0.000 2.367 96 D HA 0.233 4.875 4.640 0.003 0.000 0.255 96 D C 0.198 176.609 176.300 0.185 0.000 1.300 96 D CA 0.017 54.100 54.000 0.139 0.000 0.959 96 D CB 0.957 41.864 40.800 0.177 0.000 1.064 96 D HN 0.676 nan 8.370 nan 0.000 0.509 97 A N 4.197 127.116 122.820 0.165 0.000 2.343 97 A HA 0.360 4.681 4.320 0.003 0.000 0.305 97 A C -0.049 177.609 177.584 0.123 0.000 1.308 97 A CA -0.602 51.529 52.037 0.156 0.000 0.949 97 A CB 0.485 19.485 19.000 0.000 0.000 1.148 97 A HN 0.354 nan 8.150 nan 0.000 0.545 98 V N 4.580 124.589 119.914 0.159 0.000 2.304 98 V HA 0.270 4.392 4.120 0.003 0.000 0.269 98 V C 0.399 176.516 176.094 0.038 0.000 1.036 98 V CA 0.373 62.730 62.300 0.095 0.000 0.840 98 V CB 0.369 32.287 31.823 0.158 0.000 1.036 98 V HN 0.902 nan 8.190 nan 0.000 0.466 99 I N 3.407 123.932 120.570 -0.076 0.000 4.779 99 I HA 0.163 4.334 4.170 0.003 0.000 0.339 99 I C 1.819 177.876 176.117 -0.100 0.000 1.293 99 I CA 0.429 61.706 61.300 -0.038 0.000 1.324 99 I CB 0.473 38.445 38.000 -0.046 0.000 1.424 99 I HN 0.559 nan 8.210 nan 0.000 0.489 100 N N 0.874 119.430 118.700 -0.240 0.000 2.396 100 N HA -0.053 4.688 4.740 0.003 0.000 0.180 100 N C 0.241 175.707 175.510 -0.073 0.000 1.028 100 N CA 1.098 54.037 53.050 -0.184 0.000 0.893 100 N CB 0.159 38.514 38.487 -0.219 0.000 0.967 100 N HN 0.512 nan 8.380 nan 0.000 0.440 101 H N -4.162 114.917 119.070 0.016 0.000 3.003 101 H HA 0.242 4.799 4.556 0.003 0.000 0.327 101 H C -0.601 174.713 175.328 -0.023 0.000 1.353 101 H CA -1.064 54.988 56.048 0.007 0.000 1.142 101 H CB 0.495 30.269 29.762 0.020 0.000 1.864 101 H HN -0.215 nan 8.280 nan 0.000 0.529 102 M N 1.031 120.725 119.600 0.156 0.000 2.330 102 M HA 0.291 4.772 4.480 0.003 0.000 0.218 102 M C 1.142 177.417 176.300 -0.041 0.000 0.801 102 M CA -0.436 54.815 55.300 -0.081 0.000 1.764 102 M CB -0.127 32.151 32.600 -0.537 0.000 1.138 102 M HN 0.861 nan 8.290 nan 0.000 0.873 103 C N -0.002 119.273 119.300 -0.041 0.000 2.480 103 C HA 0.773 5.235 4.460 0.003 0.000 0.344 103 C C 0.984 175.993 174.990 0.032 0.000 1.380 103 C CA -0.954 58.077 59.018 0.021 0.000 2.386 103 C CB -0.495 27.294 27.740 0.082 0.000 2.210 103 C HN 0.830 nan 8.230 nan 0.000 0.640 104 G N 1.662 110.477 108.800 0.026 0.000 2.380 104 G HA2 0.161 4.122 3.960 0.003 0.000 0.242 104 G HA3 0.161 4.122 3.960 0.003 0.000 0.242 104 G C 0.945 175.866 174.900 0.034 0.000 1.298 104 G CA 0.259 45.361 45.100 0.003 0.000 0.878 104 G HN 1.052 nan 8.290 nan 0.000 0.542 105 N N 1.639 120.333 118.700 -0.009 0.000 2.364 105 N HA -0.117 4.624 4.740 0.003 0.000 0.183 105 N C 1.534 177.031 175.510 -0.021 0.000 1.022 105 N CA 1.148 54.184 53.050 -0.023 0.000 0.883 105 N CB 0.081 38.535 38.487 -0.055 0.000 0.965 105 N HN 0.417 nan 8.380 nan 0.000 0.438 106 A N 0.721 123.533 122.820 -0.013 0.000 2.423 106 A HA 0.348 4.669 4.320 0.003 0.000 0.246 106 A C 0.524 178.108 177.584 -0.000 0.000 1.278 106 A CA -0.456 51.571 52.037 -0.018 0.000 0.903 106 A CB 0.186 19.172 19.000 -0.023 0.000 0.997 106 A HN 0.090 nan 8.150 nan 0.000 0.510 107 V N 1.490 121.425 119.914 0.036 0.000 2.715 107 V HA 0.119 4.240 4.120 0.003 0.000 0.299 107 V C 0.769 176.862 176.094 -0.002 0.000 1.054 107 V CA -0.121 62.221 62.300 0.070 0.000 1.077 107 V CB 1.218 33.154 31.823 0.190 0.000 0.972 107 V HN 0.440 nan 8.190 nan 0.000 0.484 108 S N 3.288 118.963 115.700 -0.043 0.000 2.562 108 S HA 0.443 4.914 4.470 0.003 0.000 0.281 108 S C 0.514 174.903 174.600 -0.353 0.000 1.333 108 S CA -0.201 57.912 58.200 -0.144 0.000 1.052 108 S CB 0.952 64.087 63.200 -0.108 0.000 0.884 108 S HN 1.077 nan 8.310 nan 0.000 0.506 109 A N 2.244 124.815 122.820 -0.415 0.000 2.425 109 A HA 0.674 4.996 4.320 0.003 0.000 0.242 109 A C 0.967 178.193 177.584 -0.597 0.000 1.077 109 A CA 0.446 52.073 52.037 -0.684 0.000 0.781 109 A CB -0.419 18.320 19.000 -0.434 0.000 1.020 109 A HN 1.400 nan 8.150 nan 0.000 0.494 110 G N -0.916 107.405 108.800 -0.797 0.000 2.339 110 G HA2 0.405 4.366 3.960 0.003 0.000 0.275 110 G HA3 0.405 4.366 3.960 0.003 0.000 0.275 110 G C -0.016 174.700 174.900 -0.306 0.000 1.323 110 G CA 0.449 45.341 45.100 -0.348 0.000 0.927 110 G HN 1.691 nan 8.290 nan 0.000 0.486 111 T N -2.273 112.268 114.554 -0.021 0.000 3.269 111 T HA 0.509 4.861 4.350 0.003 0.000 0.269 111 T C 0.813 175.613 174.700 0.166 0.000 0.993 111 T CA 0.857 63.030 62.100 0.122 0.000 0.909 111 T CB 0.662 69.609 68.868 0.132 0.000 1.115 111 T HN 1.064 nan 8.240 nan 0.000 0.543 112 S N 2.957 118.768 115.700 0.186 0.000 3.900 112 S HA 0.460 4.932 4.470 0.003 0.000 0.248 112 S C 0.085 174.860 174.600 0.292 0.000 1.310 112 S CA -0.527 57.803 58.200 0.217 0.000 0.915 112 S CB -1.010 62.298 63.200 0.180 0.000 1.588 112 S HN 0.784 nan 8.310 nan 0.000 0.472 113 S N 1.263 117.080 115.700 0.195 0.000 2.556 113 S HA 0.355 4.827 4.470 0.003 0.000 0.271 113 S C 0.875 175.500 174.600 0.043 0.000 1.135 113 S CA -0.430 57.817 58.200 0.079 0.000 0.858 113 S CB 1.079 64.325 63.200 0.076 0.000 1.114 113 S HN 0.434 nan 8.310 nan 0.000 0.468 114 T N -2.835 111.712 114.554 -0.011 0.000 3.051 114 T HA -0.054 4.298 4.350 0.003 0.000 0.269 114 T C 1.122 175.831 174.700 0.014 0.000 1.127 114 T CA 1.033 63.126 62.100 -0.011 0.000 1.107 114 T CB -0.563 68.280 68.868 -0.041 0.000 0.898 114 T HN 0.654 nan 8.240 nan 0.000 0.517 115 c N 0.639 119.255 118.600 0.027 0.000 3.491 115 c HA 0.668 5.240 4.570 0.003 0.000 0.298 115 c C 2.050 176.178 174.090 0.063 0.000 1.424 115 c CA -0.094 56.261 56.329 0.044 0.000 1.772 115 c CB -0.955 41.581 42.510 0.043 0.000 2.447 115 c HN 0.878 nan 8.230 nan 0.000 0.670 116 G N 1.485 110.332 108.800 0.079 0.000 2.159 116 G HA2 -0.220 3.742 3.960 0.003 0.000 0.256 116 G HA3 -0.220 3.742 3.960 0.003 0.000 0.256 116 G C 0.182 175.161 174.900 0.131 0.000 0.977 116 G CA 0.567 45.727 45.100 0.100 0.000 0.652 116 G HN 0.573 nan 8.290 nan 0.000 0.531 117 S N -0.216 115.565 115.700 0.136 0.000 2.562 117 S HA 0.405 4.876 4.470 0.003 0.000 0.281 117 S C 0.086 174.851 174.600 0.275 0.000 1.333 117 S CA -0.355 57.949 58.200 0.173 0.000 1.052 117 S CB 0.849 64.127 63.200 0.130 0.000 0.884 117 S HN 0.555 nan 8.310 nan 0.000 0.506 118 Y N 4.108 124.491 120.300 0.137 0.000 2.346 118 Y HA 0.473 5.024 4.550 0.002 0.000 0.330 118 Y C -0.366 175.650 175.900 0.195 0.000 1.178 118 Y CA -0.490 57.672 58.100 0.103 0.000 1.331 118 Y CB 0.250 38.712 38.460 0.003 0.000 1.253 118 Y HN 0.574 nan 8.280 nan 0.000 0.529 119 F N 3.073 122.461 119.950 -0.936 0.000 2.668 119 F HA 0.475 5.003 4.527 0.003 0.000 0.309 119 F C -1.876 173.222 175.800 -1.170 0.000 1.117 119 F CA -1.528 55.903 58.000 -0.948 0.000 0.951 119 F CB 1.333 39.951 39.000 -0.638 0.000 1.323 119 F HN 0.391 nan 8.300 nan 0.000 0.451 120 N N 2.333 120.459 118.700 -0.957 0.000 2.640 120 N HA 0.418 5.159 4.740 0.003 0.000 0.262 120 N C -2.583 172.644 175.510 -0.472 0.000 1.174 120 N CA -2.252 50.392 53.050 -0.676 0.000 0.791 120 N CB 1.853 40.118 38.487 -0.370 0.000 1.279 120 N HN 0.260 nan 8.380 nan 0.000 0.535 121 P HA -0.051 nan 4.420 nan 0.000 0.216 121 P C 1.300 178.518 177.300 -0.137 0.000 1.153 121 P CA 1.342 64.375 63.100 -0.111 0.000 0.858 121 P CB 0.197 31.921 31.700 0.040 0.000 0.789 122 G N -0.394 108.321 108.800 -0.142 0.000 2.442 122 G HA2 -0.243 3.718 3.960 0.003 0.000 0.219 122 G HA3 -0.243 3.718 3.960 0.003 0.000 0.219 122 G C 1.495 176.324 174.900 -0.119 0.000 1.141 122 G CA 1.314 46.344 45.100 -0.117 0.000 0.763 122 G HN 0.453 nan 8.290 nan 0.000 0.554 123 S N -1.469 114.155 115.700 -0.125 0.000 2.557 123 S HA 0.325 4.796 4.470 0.003 0.000 0.223 123 S C 1.057 175.601 174.600 -0.093 0.000 0.969 123 S CA 0.262 58.403 58.200 -0.099 0.000 0.927 123 S CB 0.220 63.380 63.200 -0.067 0.000 0.806 123 S HN 0.294 nan 8.310 nan 0.000 0.489 124 R N 0.073 120.494 120.500 -0.132 0.000 3.532 124 R HA -0.136 4.205 4.340 0.003 0.000 0.284 124 R C -1.614 174.780 176.300 0.157 0.000 1.140 124 R CA 0.900 56.937 56.100 -0.104 0.000 0.768 124 R CB -2.334 27.870 30.300 -0.160 0.000 1.252 124 R HN 0.550 nan 8.270 nan 0.000 0.454 125 D N -0.369 120.004 120.400 -0.044 0.000 2.453 125 D HA 0.328 4.969 4.640 0.003 0.000 0.238 125 D C -0.923 175.248 176.300 -0.214 0.000 1.088 125 D CA -0.193 53.819 54.000 0.019 0.000 0.854 125 D CB 0.451 41.237 40.800 -0.025 0.000 1.076 125 D HN 0.083 nan 8.370 nan 0.000 0.533 126 F N 4.572 124.689 119.950 0.279 0.000 2.531 126 F HA 0.292 4.820 4.527 0.002 0.000 0.333 126 F C -1.504 174.402 175.800 0.178 0.000 1.292 126 F CA -1.679 56.464 58.000 0.238 0.000 1.184 126 F CB 1.610 40.774 39.000 0.274 0.000 1.426 126 F HN 0.268 nan 8.300 nan 0.000 0.559 127 P HA -0.118 nan 4.420 nan 0.000 0.230 127 P C 1.320 178.710 177.300 0.151 0.000 1.158 127 P CA 0.904 64.128 63.100 0.206 0.000 0.769 127 P CB 0.320 32.137 31.700 0.195 0.000 0.807 128 A N -0.228 122.679 122.820 0.145 0.000 2.119 128 A HA -0.002 4.319 4.320 0.003 0.000 0.217 128 A C 2.230 179.818 177.584 0.006 0.000 1.153 128 A CA 0.892 52.975 52.037 0.077 0.000 0.692 128 A CB -1.217 17.826 19.000 0.072 0.000 0.799 128 A HN 0.061 nan 8.150 nan 0.000 0.458 129 V N 0.878 120.765 119.914 -0.044 0.000 2.239 129 V HA -0.022 4.100 4.120 0.003 0.000 0.242 129 V C -1.271 174.770 176.094 -0.088 0.000 1.038 129 V CA 1.437 63.615 62.300 -0.203 0.000 1.002 129 V CB -1.321 30.117 31.823 -0.642 0.000 0.641 129 V HN 0.480 nan 8.190 nan 0.000 0.449 130 P HA 0.303 nan 4.420 nan 0.000 0.286 130 P C -1.762 175.632 177.300 0.155 0.000 1.261 130 P CA -0.021 63.137 63.100 0.098 0.000 0.821 130 P CB 1.075 32.880 31.700 0.175 0.000 1.013 131 Y N -0.060 120.446 120.300 0.344 0.000 2.524 131 Y HA 0.501 5.052 4.550 0.003 0.000 0.344 131 Y C 1.107 177.263 175.900 0.427 0.000 1.012 131 Y CA -0.491 57.836 58.100 0.379 0.000 1.068 131 Y CB 2.191 40.835 38.460 0.306 0.000 1.249 131 Y HN 0.489 nan 8.280 nan 0.000 0.468 132 S N -0.835 115.219 115.700 0.590 0.000 2.851 132 S HA 0.583 5.055 4.470 0.003 0.000 0.317 132 S C 1.091 175.967 174.600 0.460 0.000 1.144 132 S CA -0.263 58.210 58.200 0.455 0.000 0.862 132 S CB 1.126 64.530 63.200 0.341 0.000 1.259 132 S HN 0.823 nan 8.310 nan 0.000 0.564 133 G N -0.197 108.717 108.800 0.189 0.000 2.450 133 G HA2 -0.152 3.809 3.960 0.003 0.000 0.220 133 G HA3 -0.152 3.809 3.960 0.003 0.000 0.220 133 G C 0.823 175.756 174.900 0.055 0.000 1.130 133 G CA 0.574 45.709 45.100 0.057 0.000 0.760 133 G HN 0.777 nan 8.290 nan 0.000 0.557 134 W N 0.846 122.260 121.300 0.189 0.000 2.468 134 W HA 0.082 4.742 4.660 -0.000 0.000 0.262 134 W C 1.340 177.921 176.519 0.103 0.000 1.241 134 W CA 0.419 57.836 57.345 0.118 0.000 1.232 134 W CB 0.294 29.791 29.460 0.062 0.000 1.124 134 W HN 0.119 nan 8.180 nan 0.000 0.597 135 D N -1.243 119.331 120.400 0.290 0.000 2.340 135 D HA 0.099 4.740 4.640 0.003 0.000 0.217 135 D C -0.295 175.740 176.300 -0.442 0.000 1.081 135 D CA 0.457 54.440 54.000 -0.029 0.000 0.842 135 D CB -0.159 40.591 40.800 -0.085 0.000 0.934 135 D HN 0.026 nan 8.370 nan 0.000 0.511 136 F N 0.125 120.089 119.950 0.024 0.000 2.618 136 F HA 0.325 4.853 4.527 0.002 0.000 0.332 136 F C 1.313 177.128 175.800 0.025 0.000 1.061 136 F CA -1.095 56.899 58.000 -0.009 0.000 0.974 136 F CB 0.816 39.809 39.000 -0.013 0.000 1.310 136 F HN -0.379 nan 8.300 nan 0.000 0.491 137 N N 0.996 119.827 118.700 0.219 0.000 2.375 137 N HA -0.010 4.731 4.740 0.003 0.000 0.220 137 N C 0.592 176.174 175.510 0.119 0.000 1.170 137 N CA 0.302 53.438 53.050 0.145 0.000 0.833 137 N CB -0.256 38.307 38.487 0.127 0.000 1.069 137 N HN 0.552 nan 8.380 nan 0.000 0.479 138 D N -0.051 120.419 120.400 0.116 0.000 2.144 138 D HA -0.111 4.531 4.640 0.003 0.000 0.199 138 D C 1.729 178.057 176.300 0.046 0.000 0.984 138 D CA 1.041 55.076 54.000 0.057 0.000 0.834 138 D CB 0.054 40.866 40.800 0.021 0.000 0.955 138 D HN 0.347 nan 8.370 nan 0.000 0.465 139 G N 0.412 109.247 108.800 0.058 0.000 2.623 139 G HA2 -0.156 3.806 3.960 0.003 0.000 0.214 139 G HA3 -0.156 3.806 3.960 0.003 0.000 0.214 139 G C 1.568 176.505 174.900 0.062 0.000 1.138 139 G CA 0.042 45.174 45.100 0.053 0.000 0.794 139 G HN 0.188 nan 8.290 nan 0.000 0.535 140 K N -0.445 120.001 120.400 0.076 0.000 2.186 140 K HA 0.052 4.373 4.320 0.003 0.000 0.202 140 K C 0.870 177.516 176.600 0.076 0.000 1.052 140 K CA -0.081 56.255 56.287 0.081 0.000 0.965 140 K CB -0.122 32.441 32.500 0.104 0.000 0.746 140 K HN 0.243 nan 8.250 nan 0.000 0.457 141 c N 2.095 120.736 118.600 0.068 0.000 2.653 141 c HA 0.154 4.725 4.570 0.003 0.000 0.421 141 c C 0.835 174.947 174.090 0.037 0.000 1.334 141 c CA -0.067 56.293 56.329 0.053 0.000 1.885 141 c CB -0.157 42.377 42.510 0.040 0.000 2.645 141 c HN 0.417 nan 8.230 nan 0.000 0.601 142 K N 2.617 123.036 120.400 0.033 0.000 2.373 142 K HA 0.101 4.423 4.320 0.003 0.000 0.202 142 K C 0.842 177.449 176.600 0.012 0.000 1.025 142 K CA 0.042 56.343 56.287 0.024 0.000 1.115 142 K CB 0.340 32.858 32.500 0.030 0.000 0.858 142 K HN 0.902 nan 8.250 nan 0.000 0.525 143 T N -3.084 111.473 114.554 0.005 0.000 2.882 143 T HA 0.202 4.553 4.350 0.003 0.000 0.287 143 T C 1.453 176.150 174.700 -0.004 0.000 1.014 143 T CA -0.453 61.644 62.100 -0.004 0.000 1.049 143 T CB 1.711 70.570 68.868 -0.015 0.000 1.001 143 T HN 0.125 nan 8.240 nan 0.000 0.525 144 G N 0.706 109.502 108.800 -0.006 0.000 2.408 144 G HA2 -0.178 3.784 3.960 0.003 0.000 0.217 144 G HA3 -0.178 3.784 3.960 0.003 0.000 0.217 144 G C 1.716 176.610 174.900 -0.011 0.000 1.150 144 G CA 0.790 45.886 45.100 -0.007 0.000 0.776 144 G HN 0.952 nan 8.290 nan 0.000 0.542 145 S N -0.530 115.161 115.700 -0.014 0.000 2.496 145 S HA 0.311 4.783 4.470 0.003 0.000 0.224 145 S C 2.108 176.696 174.600 -0.020 0.000 0.996 145 S CA 1.065 59.255 58.200 -0.018 0.000 0.927 145 S CB -0.118 63.070 63.200 -0.021 0.000 0.774 145 S HN 1.514 nan 8.310 nan 0.000 0.524 146 G N 1.135 109.926 108.800 -0.016 0.000 2.245 146 G HA2 -0.248 3.713 3.960 0.003 0.000 0.264 146 G HA3 -0.248 3.713 3.960 0.003 0.000 0.264 146 G C -0.270 174.619 174.900 -0.019 0.000 0.985 146 G CA 0.517 45.609 45.100 -0.013 0.000 0.625 146 G HN 0.584 nan 8.290 nan 0.000 0.536 147 D N -0.075 120.308 120.400 -0.028 0.000 2.388 147 D HA 0.559 5.200 4.640 0.003 0.000 0.254 147 D C 1.089 177.358 176.300 -0.051 0.000 1.111 147 D CA -0.662 53.314 54.000 -0.040 0.000 0.993 147 D CB 0.683 41.458 40.800 -0.043 0.000 1.118 147 D HN 0.258 nan 8.370 nan 0.000 0.502 148 I N 1.127 121.653 120.570 -0.074 0.000 2.517 148 I HA -0.010 4.161 4.170 0.003 0.000 0.285 148 I C 1.283 177.342 176.117 -0.096 0.000 1.106 148 I CA 0.537 61.758 61.300 -0.132 0.000 1.402 148 I CB 0.442 38.308 38.000 -0.224 0.000 1.399 148 I HN 0.305 nan 8.210 nan 0.000 0.535 149 E N 3.510 123.655 120.200 -0.091 0.000 2.399 149 E HA 0.078 4.429 4.350 0.003 0.000 0.205 149 E C -0.028 176.567 176.600 -0.008 0.000 0.906 149 E CA 0.079 56.460 56.400 -0.032 0.000 0.998 149 E CB 0.505 30.192 29.700 -0.022 0.000 1.002 149 E HN 0.514 nan 8.360 nan 0.000 0.501 150 N N -0.362 118.299 118.700 -0.066 0.000 2.558 150 N HA 0.083 4.825 4.740 0.003 0.000 0.285 150 N C -0.946 174.524 175.510 -0.066 0.000 1.112 150 N CA -0.279 52.768 53.050 -0.005 0.000 0.857 150 N CB 0.465 38.948 38.487 -0.006 0.000 1.376 150 N HN -0.114 nan 8.380 nan 0.000 0.526 151 Y N 1.281 121.573 120.300 -0.014 0.000 2.616 151 Y HA 0.099 4.651 4.550 0.003 0.000 0.296 151 Y C 1.306 177.189 175.900 -0.028 0.000 1.154 151 Y CA 0.418 58.503 58.100 -0.026 0.000 1.325 151 Y CB 0.109 38.548 38.460 -0.034 0.000 1.007 151 Y HN 0.539 nan 8.280 nan 0.000 0.542 152 N N 0.016 118.770 118.700 0.089 0.000 2.521 152 N HA -0.081 4.660 4.740 0.003 0.000 0.188 152 N C -0.294 175.227 175.510 0.018 0.000 1.146 152 N CA 0.708 53.787 53.050 0.048 0.000 0.893 152 N CB -0.034 38.477 38.487 0.039 0.000 0.975 152 N HN 0.286 nan 8.380 nan 0.000 0.451 153 D N -0.214 120.180 120.400 -0.010 0.000 2.461 153 D HA 0.410 5.051 4.640 0.003 0.000 0.240 153 D C 0.613 176.882 176.300 -0.052 0.000 1.094 153 D CA -0.612 53.377 54.000 -0.019 0.000 0.868 153 D CB 1.054 41.841 40.800 -0.021 0.000 1.062 153 D HN -0.003 nan 8.370 nan 0.000 0.530 154 A N 2.858 125.660 122.820 -0.031 0.000 2.015 154 A HA -0.095 4.227 4.320 0.003 0.000 0.219 154 A C 1.986 179.489 177.584 -0.135 0.000 1.163 154 A CA 1.413 53.397 52.037 -0.089 0.000 0.646 154 A CB -0.383 18.591 19.000 -0.044 0.000 0.806 154 A HN 0.582 nan 8.150 nan 0.000 0.448 155 T N 0.468 115.033 114.554 0.019 0.000 2.737 155 T HA -0.177 4.174 4.350 0.003 0.000 0.265 155 T C 2.146 176.865 174.700 0.031 0.000 1.038 155 T CA 1.744 63.932 62.100 0.146 0.000 1.144 155 T CB -0.279 68.724 68.868 0.224 0.000 0.866 155 T HN 0.875 nan 8.240 nan 0.000 0.434 156 Q N 0.811 120.598 119.800 -0.021 0.000 2.230 156 Q HA -0.007 4.335 4.340 0.003 0.000 0.202 156 Q C 2.085 178.012 176.000 -0.122 0.000 0.963 156 Q CA 1.019 56.793 55.803 -0.050 0.000 0.866 156 Q CB -0.548 28.155 28.738 -0.058 0.000 0.931 156 Q HN 0.314 nan 8.270 nan 0.000 0.452 157 V N 0.977 120.769 119.914 -0.204 0.000 2.594 157 V HA -0.197 3.925 4.120 0.003 0.000 0.253 157 V C 2.019 178.018 176.094 -0.158 0.000 1.069 157 V CA 1.883 64.033 62.300 -0.250 0.000 1.082 157 V CB -0.450 31.169 31.823 -0.340 0.000 0.680 157 V HN 0.275 nan 8.190 nan 0.000 0.469 158 R N -0.069 120.260 120.500 -0.286 0.000 2.112 158 R HA 0.051 4.393 4.340 0.003 0.000 0.216 158 R C 1.617 177.860 176.300 -0.094 0.000 1.080 158 R CA 0.900 56.783 56.100 -0.361 0.000 0.996 158 R CB -0.366 29.291 30.300 -1.072 0.000 0.902 158 R HN 0.428 nan 8.270 nan 0.000 0.449 159 D N -1.376 119.029 120.400 0.007 0.000 2.389 159 D HA 0.128 4.769 4.640 0.003 0.000 0.206 159 D C -0.062 176.279 176.300 0.068 0.000 1.055 159 D CA 0.255 54.319 54.000 0.106 0.000 0.856 159 D CB 0.370 41.274 40.800 0.172 0.000 0.957 159 D HN 0.063 nan 8.370 nan 0.000 0.509 160 c N 0.454 119.069 118.600 0.025 0.000 2.505 160 c HA 0.527 5.099 4.570 0.003 0.000 0.358 160 c C 0.512 174.602 174.090 0.000 0.000 1.226 160 c CA -1.029 55.305 56.329 0.010 0.000 1.900 160 c CB 1.578 44.076 42.510 -0.020 0.000 2.306 160 c HN 0.031 nan 8.230 nan 0.000 0.512 161 R N 1.061 121.554 120.500 -0.012 0.000 2.298 161 R HA 0.355 4.697 4.340 0.003 0.000 0.310 161 R C -0.622 175.635 176.300 -0.072 0.000 1.068 161 R CA -0.486 55.598 56.100 -0.027 0.000 0.957 161 R CB 0.358 30.640 30.300 -0.029 0.000 1.003 161 R HN 0.488 nan 8.270 nan 0.000 0.454 162 L N 3.354 124.507 121.223 -0.117 0.000 2.485 162 L HA 0.007 4.349 4.340 0.003 0.000 0.279 162 L C -0.197 176.584 176.870 -0.149 0.000 1.124 162 L CA 0.735 55.464 54.840 -0.186 0.000 0.888 162 L CB 0.360 42.194 42.059 -0.374 0.000 1.217 162 L HN 0.758 nan 8.230 nan 0.000 0.464 163 S N 3.902 119.537 115.700 -0.107 0.000 3.559 163 S HA -0.166 4.306 4.470 0.003 0.000 0.369 163 S C 1.270 175.802 174.600 -0.114 0.000 0.987 163 S CA 1.090 59.224 58.200 -0.111 0.000 1.187 163 S CB -1.990 61.122 63.200 -0.148 0.000 0.914 163 S HN 1.834 nan 8.310 nan 0.000 0.480 164 G N -0.684 108.062 108.800 -0.090 0.000 2.212 164 G HA2 -0.334 3.628 3.960 0.003 0.000 0.266 164 G HA3 -0.334 3.628 3.960 0.003 0.000 0.266 164 G C 0.088 174.939 174.900 -0.082 0.000 0.978 164 G CA 0.307 45.361 45.100 -0.076 0.000 0.632 164 G HN 0.759 nan 8.290 nan 0.000 0.537 165 L N 1.234 122.385 121.223 -0.121 0.000 2.584 165 L HA 0.230 4.571 4.340 0.003 0.000 0.272 165 L C 1.359 178.203 176.870 -0.043 0.000 1.195 165 L CA -0.369 54.382 54.840 -0.147 0.000 0.920 165 L CB 0.440 42.286 42.059 -0.355 0.000 1.173 165 L HN 0.128 nan 8.230 nan 0.000 0.489 166 L N 3.749 124.969 121.223 -0.005 0.000 2.615 166 L HA -0.055 4.286 4.340 0.003 0.000 0.271 166 L C 0.294 177.320 176.870 0.260 0.000 1.183 166 L CA 0.258 55.133 54.840 0.060 0.000 0.933 166 L CB -0.036 41.961 42.059 -0.103 0.000 1.199 166 L HN 0.566 nan 8.230 nan 0.000 0.487 167 D N 4.120 124.682 120.400 0.270 0.000 2.347 167 D HA 0.324 4.966 4.640 0.003 0.000 0.235 167 D C -0.186 176.224 176.300 0.184 0.000 1.149 167 D CA -0.320 53.807 54.000 0.211 0.000 0.850 167 D CB 0.726 41.606 40.800 0.132 0.000 1.061 167 D HN 0.246 nan 8.370 nan 0.000 0.487 168 L N 2.388 123.599 121.223 -0.019 0.000 2.461 168 L HA 0.263 4.605 4.340 0.003 0.000 0.272 168 L C 0.761 177.533 176.870 -0.164 0.000 1.197 168 L CA -0.556 54.080 54.840 -0.340 0.000 0.836 168 L CB 0.755 42.565 42.059 -0.415 0.000 1.105 168 L HN 0.486 nan 8.230 nan 0.000 0.477 169 A N 4.926 127.621 122.820 -0.209 0.000 3.004 169 A HA 0.341 4.663 4.320 0.003 0.000 0.286 169 A C 0.926 178.499 177.584 -0.018 0.000 1.632 169 A CA -0.371 51.640 52.037 -0.043 0.000 1.339 169 A CB -0.561 18.439 19.000 0.001 0.000 1.136 169 A HN 0.805 nan 8.150 nan 0.000 0.577 170 L N 1.142 122.373 121.223 0.014 0.000 2.610 170 L HA 0.006 4.348 4.340 0.003 0.000 0.232 170 L C 2.248 179.153 176.870 0.058 0.000 1.149 170 L CA 0.736 55.593 54.840 0.029 0.000 0.872 170 L CB -0.161 41.927 42.059 0.047 0.000 0.992 170 L HN 0.688 nan 8.230 nan 0.000 0.447 171 G N 0.049 108.889 108.800 0.068 0.000 2.572 171 G HA2 -0.079 3.882 3.960 0.003 0.000 0.216 171 G HA3 -0.079 3.882 3.960 0.003 0.000 0.216 171 G C 0.758 175.678 174.900 0.034 0.000 1.133 171 G CA -0.082 45.043 45.100 0.042 0.000 0.791 171 G HN 0.249 nan 8.290 nan 0.000 0.538 172 K N 0.535 120.966 120.400 0.050 0.000 2.201 172 K HA 0.182 4.504 4.320 0.003 0.000 0.278 172 K C 0.317 176.963 176.600 0.076 0.000 1.027 172 K CA -0.329 56.001 56.287 0.072 0.000 0.909 172 K CB 1.824 34.392 32.500 0.112 0.000 1.062 172 K HN -0.064 nan 8.250 nan 0.000 0.465 173 D N 1.794 122.239 120.400 0.074 0.000 2.182 173 D HA -0.241 4.400 4.640 0.003 0.000 0.201 173 D C 1.449 177.801 176.300 0.087 0.000 0.986 173 D CA 1.466 55.504 54.000 0.064 0.000 0.847 173 D CB 0.076 40.908 40.800 0.055 0.000 0.942 173 D HN 0.620 nan 8.370 nan 0.000 0.467 174 Y N 0.260 120.583 120.300 0.039 0.000 2.145 174 Y HA -0.176 4.376 4.550 0.004 0.000 0.286 174 Y C 2.109 178.072 175.900 0.105 0.000 1.145 174 Y CA 1.473 59.611 58.100 0.064 0.000 1.148 174 Y CB -0.525 37.981 38.460 0.077 0.000 0.981 174 Y HN -0.092 nan 8.280 nan 0.000 0.507 175 V N 1.057 121.018 119.914 0.079 0.000 2.295 175 V HA -0.335 3.787 4.120 0.003 0.000 0.246 175 V C 2.409 178.485 176.094 -0.030 0.000 1.049 175 V CA 2.385 64.713 62.300 0.046 0.000 1.024 175 V CB -0.686 31.150 31.823 0.022 0.000 0.648 175 V HN 0.354 nan 8.190 nan 0.000 0.447 176 R N 0.081 120.564 120.500 -0.028 0.000 2.117 176 R HA -0.167 4.174 4.340 0.003 0.000 0.243 176 R C 2.518 178.760 176.300 -0.095 0.000 1.143 176 R CA 1.852 57.922 56.100 -0.051 0.000 0.968 176 R CB -0.520 29.763 30.300 -0.028 0.000 0.863 176 R HN 0.476 nan 8.270 nan 0.000 0.444 177 S N 0.394 116.022 115.700 -0.119 0.000 2.371 177 S HA -0.039 4.433 4.470 0.003 0.000 0.224 177 S C 1.653 176.135 174.600 -0.196 0.000 1.029 177 S CA 0.827 58.941 58.200 -0.143 0.000 0.978 177 S CB 0.052 63.179 63.200 -0.122 0.000 0.833 177 S HN 0.168 nan 8.310 nan 0.000 0.466 178 K N 1.647 121.879 120.400 -0.279 0.000 2.057 178 K HA 0.063 4.385 4.320 0.003 0.000 0.207 178 K C 1.914 178.370 176.600 -0.239 0.000 1.049 178 K CA 1.052 57.188 56.287 -0.252 0.000 0.931 178 K CB -0.803 31.515 32.500 -0.303 0.000 0.714 178 K HN 0.400 nan 8.250 nan 0.000 0.440 179 I N 0.917 121.360 120.570 -0.212 0.000 2.226 179 I HA -0.249 3.923 4.170 0.003 0.000 0.245 179 I C 2.356 178.311 176.117 -0.270 0.000 1.100 179 I CA 1.209 62.323 61.300 -0.310 0.000 1.374 179 I CB -0.344 37.556 38.000 -0.167 0.000 1.057 179 I HN 0.041 nan 8.210 nan 0.000 0.413 180 A N 0.147 122.837 122.820 -0.217 0.000 1.969 180 A HA -0.229 4.093 4.320 0.003 0.000 0.218 180 A C 2.309 179.761 177.584 -0.219 0.000 1.169 180 A CA 1.606 53.510 52.037 -0.222 0.000 0.635 180 A CB -0.555 18.341 19.000 -0.173 0.000 0.810 180 A HN 0.502 nan 8.150 nan 0.000 0.445 181 E N -1.290 118.805 120.200 -0.175 0.000 2.077 181 E HA -0.260 4.092 4.350 0.003 0.000 0.193 181 E C 1.831 178.389 176.600 -0.071 0.000 0.989 181 E CA 1.587 57.913 56.400 -0.124 0.000 0.800 181 E CB -0.371 29.271 29.700 -0.097 0.000 0.746 181 E HN 0.687 nan 8.360 nan 0.000 0.452 182 Y N 0.982 121.121 120.300 -0.269 0.000 2.145 182 Y HA -0.186 4.366 4.550 0.003 0.000 0.286 182 Y C 2.046 177.854 175.900 -0.153 0.000 1.145 182 Y CA 2.025 59.982 58.100 -0.239 0.000 1.148 182 Y CB -0.359 37.724 38.460 -0.628 0.000 0.981 182 Y HN 0.040 nan 8.280 nan 0.000 0.507 183 M N -0.004 119.312 119.600 -0.473 0.000 2.229 183 M HA -0.184 4.298 4.480 0.003 0.000 0.264 183 M C 1.629 177.802 176.300 -0.211 0.000 1.063 183 M CA 1.336 56.324 55.300 -0.519 0.000 1.114 183 M CB -0.312 31.868 32.600 -0.701 0.000 1.387 183 M HN 0.227 nan 8.290 nan 0.000 0.420 184 N N -0.445 118.119 118.700 -0.227 0.000 2.300 184 N HA -0.131 4.611 4.740 0.003 0.000 0.179 184 N C 1.523 177.012 175.510 -0.035 0.000 1.016 184 N CA 0.996 53.890 53.050 -0.260 0.000 0.876 184 N CB -0.495 37.653 38.487 -0.566 0.000 0.979 184 N HN 0.552 nan 8.380 nan 0.000 0.432 185 H N 0.729 119.733 119.070 -0.111 0.000 2.290 185 H HA -0.044 4.514 4.556 0.003 0.000 0.298 185 H C 1.977 177.305 175.328 0.000 0.000 1.087 185 H CA 1.247 57.280 56.048 -0.024 0.000 1.291 185 H CB 0.069 29.829 29.762 -0.004 0.000 1.369 185 H HN 0.073 nan 8.280 nan 0.000 0.492 186 L N 0.323 121.507 121.223 -0.065 0.000 2.046 186 L HA -0.192 4.149 4.340 0.003 0.000 0.208 186 L C 2.723 179.599 176.870 0.010 0.000 1.077 186 L CA 0.954 55.743 54.840 -0.086 0.000 0.747 186 L CB -0.278 41.695 42.059 -0.143 0.000 0.896 186 L HN 0.379 nan 8.230 nan 0.000 0.432 187 I N -0.065 120.534 120.570 0.048 0.000 2.208 187 I HA -0.311 3.861 4.170 0.003 0.000 0.245 187 I C 2.012 178.199 176.117 0.117 0.000 1.097 187 I CA 1.307 62.635 61.300 0.047 0.000 1.363 187 I CB -0.333 37.713 38.000 0.077 0.000 1.051 187 I HN 0.294 nan 8.210 nan 0.000 0.413 188 D N 0.675 121.179 120.400 0.173 0.000 2.183 188 D HA -0.080 4.562 4.640 0.003 0.000 0.203 188 D C 2.212 178.644 176.300 0.221 0.000 0.969 188 D CA 1.071 55.201 54.000 0.217 0.000 0.842 188 D CB -0.117 40.829 40.800 0.243 0.000 0.957 188 D HN 0.341 nan 8.370 nan 0.000 0.484 189 I N -0.157 120.528 120.570 0.191 0.000 2.361 189 I HA -0.142 4.030 4.170 0.003 0.000 0.251 189 I C 1.746 177.998 176.117 0.225 0.000 1.133 189 I CA 1.483 62.894 61.300 0.185 0.000 1.413 189 I CB 0.077 38.154 38.000 0.129 0.000 1.073 189 I HN 0.189 nan 8.210 nan 0.000 0.424 190 G N -0.461 108.446 108.800 0.177 0.000 2.559 190 G HA2 -0.142 3.819 3.960 0.003 0.000 0.202 190 G HA3 -0.142 3.819 3.960 0.003 0.000 0.202 190 G C 0.191 175.068 174.900 -0.038 0.000 0.992 190 G CA -0.355 44.848 45.100 0.172 0.000 0.764 190 G HN 0.026 nan 8.290 nan 0.000 0.525 191 V N 1.436 121.255 119.914 -0.158 0.000 2.694 191 V HA 0.341 4.462 4.120 0.003 0.000 0.306 191 V C 1.726 177.545 176.094 -0.459 0.000 1.054 191 V CA 1.410 63.498 62.300 -0.354 0.000 1.161 191 V CB 1.409 32.998 31.823 -0.389 0.000 0.916 191 V HN 0.855 nan 8.190 nan 0.000 0.490 192 A N 3.331 125.789 122.820 -0.604 0.000 2.220 192 A HA 0.649 4.971 4.320 0.003 0.000 0.211 192 A C 0.941 178.269 177.584 -0.425 0.000 1.176 192 A CA 0.817 52.474 52.037 -0.633 0.000 0.834 192 A CB 0.018 18.687 19.000 -0.552 0.000 0.868 192 A HN 1.388 nan 8.150 nan 0.000 0.488 193 G N -1.973 106.512 108.800 -0.525 0.000 2.317 193 G HA2 0.457 4.419 3.960 0.003 0.000 0.293 193 G HA3 0.457 4.419 3.960 0.003 0.000 0.293 193 G C -1.684 172.807 174.900 -0.680 0.000 1.287 193 G CA -0.739 44.198 45.100 -0.271 0.000 0.850 193 G HN 0.214 nan 8.290 nan 0.000 0.515 194 F N -0.088 119.821 119.950 -0.068 0.000 2.581 194 F HA 0.645 5.173 4.527 0.003 0.000 0.311 194 F C 0.274 175.677 175.800 -0.663 0.000 1.113 194 F CA -0.856 56.994 58.000 -0.251 0.000 0.935 194 F CB 2.455 41.315 39.000 -0.232 0.000 1.232 194 F HN 0.438 nan 8.300 nan 0.000 0.445 195 R N 3.571 123.731 120.500 -0.566 0.000 2.216 195 R HA 0.518 4.859 4.340 0.003 0.000 0.332 195 R C -1.114 175.024 176.300 -0.269 0.000 1.056 195 R CA -0.285 55.319 56.100 -0.827 0.000 0.901 195 R CB 0.352 30.313 30.300 -0.565 0.000 1.039 195 R HN 0.765 nan 8.270 nan 0.000 0.456 196 I N 4.530 124.964 120.570 -0.227 0.000 2.281 196 I HA 0.027 4.199 4.170 0.003 0.000 0.293 196 I C 0.249 176.351 176.117 -0.024 0.000 1.085 196 I CA -0.368 60.875 61.300 -0.096 0.000 1.257 196 I CB 0.953 38.892 38.000 -0.102 0.000 1.430 196 I HN 0.572 nan 8.210 nan 0.000 0.489 197 D N 5.833 126.260 120.400 0.045 0.000 2.443 197 D HA 0.251 4.893 4.640 0.003 0.000 0.239 197 D C 0.938 177.276 176.300 0.063 0.000 1.136 197 D CA 0.697 54.770 54.000 0.122 0.000 0.879 197 D CB 0.711 41.651 40.800 0.234 0.000 1.195 197 D HN 0.785 nan 8.370 nan 0.000 0.443 198 A N 2.675 125.562 122.820 0.111 0.000 2.822 198 A HA -0.243 4.078 4.320 0.003 0.000 0.287 198 A C 1.847 179.481 177.584 0.082 0.000 1.479 198 A CA 1.192 53.330 52.037 0.168 0.000 0.779 198 A CB -2.122 16.965 19.000 0.144 0.000 1.022 198 A HN 0.451 nan 8.150 nan 0.000 0.532 199 S N -0.557 115.112 115.700 -0.053 0.000 2.399 199 S HA -0.155 4.316 4.470 0.003 0.000 0.231 199 S C 1.827 176.235 174.600 -0.321 0.000 1.022 199 S CA 1.443 59.529 58.200 -0.190 0.000 0.983 199 S CB -0.160 62.845 63.200 -0.325 0.000 0.803 199 S HN 0.820 nan 8.310 nan 0.000 0.480 200 K N 0.651 120.825 120.400 -0.377 0.000 2.211 200 K HA -0.153 4.169 4.320 0.003 0.000 0.204 200 K C 1.018 177.381 176.600 -0.395 0.000 1.047 200 K CA 1.149 57.209 56.287 -0.377 0.000 0.935 200 K CB -0.137 32.114 32.500 -0.416 0.000 0.728 200 K HN 0.485 nan 8.250 nan 0.000 0.452 201 H N -0.614 118.408 119.070 -0.080 0.000 2.526 201 H HA 0.174 4.732 4.556 0.003 0.000 0.274 201 H C 0.049 175.292 175.328 -0.140 0.000 0.999 201 H CA 0.339 56.326 56.048 -0.101 0.000 1.157 201 H CB 0.107 29.849 29.762 -0.033 0.000 1.407 201 H HN 0.166 nan 8.280 nan 0.000 0.568 202 M N -0.338 119.228 119.600 -0.056 0.000 2.530 202 M HA 0.191 4.673 4.480 0.003 0.000 0.307 202 M C -1.011 175.253 176.300 -0.060 0.000 1.161 202 M CA -0.878 54.397 55.300 -0.041 0.000 0.903 202 M CB 2.356 34.994 32.600 0.063 0.000 1.711 202 M HN -0.015 nan 8.290 nan 0.000 0.451 203 W N 2.606 123.951 121.300 0.074 0.000 2.264 203 W HA 0.168 4.829 4.660 0.002 0.000 0.331 203 W C -1.721 174.797 176.519 -0.002 0.000 1.364 203 W CA -0.862 56.491 57.345 0.014 0.000 1.253 203 W CB -0.319 29.135 29.460 -0.010 0.000 1.215 203 W HN 0.495 nan 8.180 nan 0.000 0.561 204 P HA -0.242 nan 4.420 nan 0.000 0.217 204 P C 1.722 179.056 177.300 0.057 0.000 1.151 204 P CA 2.563 65.620 63.100 -0.071 0.000 0.849 204 P CB 0.068 31.567 31.700 -0.336 0.000 0.787 205 G N -0.756 108.103 108.800 0.099 0.000 2.408 205 G HA2 -0.210 3.751 3.960 0.003 0.000 0.217 205 G HA3 -0.210 3.751 3.960 0.003 0.000 0.217 205 G C 1.231 176.174 174.900 0.072 0.000 1.150 205 G CA 0.698 45.835 45.100 0.062 0.000 0.776 205 G HN 0.181 nan 8.290 nan 0.000 0.542 206 D N 0.675 121.156 120.400 0.136 0.000 2.117 206 D HA -0.038 4.604 4.640 0.003 0.000 0.198 206 D C 2.607 178.948 176.300 0.068 0.000 0.982 206 D CA 0.353 54.419 54.000 0.110 0.000 0.828 206 D CB -0.154 40.755 40.800 0.182 0.000 0.967 206 D HN 0.353 nan 8.370 nan 0.000 0.464 207 I N 0.963 121.584 120.570 0.085 0.000 2.163 207 I HA -0.262 3.909 4.170 0.003 0.000 0.243 207 I C 2.500 178.627 176.117 0.018 0.000 1.085 207 I CA 1.019 62.347 61.300 0.047 0.000 1.347 207 I CB -0.321 37.736 38.000 0.096 0.000 1.044 207 I HN -0.024 nan 8.210 nan 0.000 0.408 208 K N 1.541 121.961 120.400 0.034 0.000 2.059 208 K HA -0.267 4.054 4.320 0.003 0.000 0.212 208 K C 2.127 178.726 176.600 -0.003 0.000 1.050 208 K CA 2.111 58.407 56.287 0.015 0.000 0.927 208 K CB -0.189 32.325 32.500 0.023 0.000 0.714 208 K HN 0.357 nan 8.250 nan 0.000 0.447 209 A N 0.841 123.662 122.820 0.001 0.000 2.015 209 A HA -0.078 4.244 4.320 0.003 0.000 0.219 209 A C 2.095 179.661 177.584 -0.029 0.000 1.163 209 A CA 1.115 53.147 52.037 -0.009 0.000 0.646 209 A CB -0.327 18.673 19.000 -0.001 0.000 0.806 209 A HN 0.347 nan 8.150 nan 0.000 0.448 210 I N -0.498 120.046 120.570 -0.042 0.000 2.277 210 I HA -0.180 3.991 4.170 0.003 0.000 0.243 210 I C 2.234 178.289 176.117 -0.103 0.000 1.094 210 I CA 0.803 62.054 61.300 -0.083 0.000 1.393 210 I CB -0.297 37.641 38.000 -0.103 0.000 1.078 210 I HN 0.254 nan 8.210 nan 0.000 0.417 211 L N 0.416 121.585 121.223 -0.089 0.000 2.079 211 L HA -0.239 4.103 4.340 0.003 0.000 0.210 211 L C 2.071 178.906 176.870 -0.059 0.000 1.081 211 L CA 1.166 55.953 54.840 -0.089 0.000 0.752 211 L CB -0.862 41.157 42.059 -0.068 0.000 0.896 211 L HN 0.286 nan 8.230 nan 0.000 0.433 212 D N 0.675 121.052 120.400 -0.039 0.000 2.190 212 D HA -0.182 4.459 4.640 0.003 0.000 0.200 212 D C 1.847 178.135 176.300 -0.020 0.000 0.992 212 D CA 1.314 55.301 54.000 -0.021 0.000 0.854 212 D CB -0.087 40.706 40.800 -0.013 0.000 0.936 212 D HN 0.379 nan 8.370 nan 0.000 0.462 213 K N -0.137 120.239 120.400 -0.041 0.000 2.444 213 K HA 0.150 4.471 4.320 0.003 0.000 0.193 213 K C 0.527 177.093 176.600 -0.056 0.000 1.024 213 K CA -0.039 56.224 56.287 -0.040 0.000 1.077 213 K CB 0.556 33.017 32.500 -0.064 0.000 0.833 213 K HN 0.122 nan 8.250 nan 0.000 0.517 214 L N 1.293 122.480 121.223 -0.060 0.000 2.334 214 L HA 0.219 4.561 4.340 0.003 0.000 0.277 214 L C 0.527 177.425 176.870 0.046 0.000 1.075 214 L CA -0.682 54.107 54.840 -0.085 0.000 0.804 214 L CB 0.666 42.670 42.059 -0.091 0.000 1.174 214 L HN 0.193 nan 8.230 nan 0.000 0.438 215 H N 1.074 120.138 119.070 -0.010 0.000 2.836 215 H HA 0.035 4.592 4.556 0.003 0.000 0.368 215 H C -0.094 175.232 175.328 -0.003 0.000 1.164 215 H CA -0.540 55.508 56.048 0.000 0.000 1.425 215 H CB 0.525 30.294 29.762 0.013 0.000 1.414 215 H HN 0.581 nan 8.280 nan 0.000 0.614 216 N N 0.577 119.351 118.700 0.123 0.000 2.371 216 N HA 0.036 4.778 4.740 0.003 0.000 0.243 216 N C -0.180 175.365 175.510 0.058 0.000 1.287 216 N CA -0.471 52.615 53.050 0.059 0.000 0.911 216 N CB 0.654 39.165 38.487 0.040 0.000 1.142 216 N HN 0.230 nan 8.380 nan 0.000 0.451 217 L N 0.918 122.127 121.223 -0.023 0.000 2.476 217 L HA 0.039 4.380 4.340 0.003 0.000 0.264 217 L C 1.044 177.995 176.870 0.135 0.000 1.224 217 L CA -0.308 54.474 54.840 -0.097 0.000 0.821 217 L CB 0.111 41.833 42.059 -0.561 0.000 1.101 217 L HN 0.638 nan 8.230 nan 0.000 0.488 218 N N 0.631 119.515 118.700 0.307 0.000 2.452 218 N HA -0.067 4.675 4.740 0.003 0.000 0.266 218 N C 0.749 176.482 175.510 0.372 0.000 1.209 218 N CA 0.203 53.469 53.050 0.360 0.000 0.929 218 N CB 1.115 39.885 38.487 0.471 0.000 1.063 218 N HN 0.636 nan 8.380 nan 0.000 0.472 219 S N 2.825 118.618 115.700 0.155 0.000 2.561 219 S HA 0.019 4.490 4.470 0.003 0.000 0.225 219 S C 1.139 175.726 174.600 -0.021 0.000 0.977 219 S CA -0.024 58.230 58.200 0.090 0.000 0.926 219 S CB -0.006 63.218 63.200 0.038 0.000 0.769 219 S HN 0.587 nan 8.310 nan 0.000 0.533 220 N N 0.523 119.134 118.700 -0.147 0.000 2.331 220 N HA -0.010 4.732 4.740 0.003 0.000 0.180 220 N C 0.698 175.954 175.510 -0.424 0.000 1.019 220 N CA 1.081 53.895 53.050 -0.394 0.000 0.881 220 N CB -0.080 37.945 38.487 -0.770 0.000 0.972 220 N HN 0.601 nan 8.380 nan 0.000 0.435 221 W N -0.286 120.920 121.300 -0.157 0.000 2.871 221 W HA 0.289 4.950 4.660 0.003 0.000 0.267 221 W C -0.076 176.085 176.519 -0.598 0.000 1.180 221 W CA -0.191 56.874 57.345 -0.465 0.000 1.463 221 W CB 0.021 29.005 29.460 -0.793 0.000 0.966 221 W HN -0.176 nan 8.180 nan 0.000 0.605 222 F N 1.037 121.100 119.950 0.189 0.000 2.508 222 F HA 0.442 4.971 4.527 0.003 0.000 0.325 222 F C -1.935 173.901 175.800 0.060 0.000 1.090 222 F CA -2.882 55.182 58.000 0.107 0.000 0.945 222 F CB 0.194 39.249 39.000 0.093 0.000 1.156 222 F HN -0.454 nan 8.300 nan 0.000 0.463 223 P HA 0.011 nan 4.420 nan 0.000 0.266 223 P C -0.586 176.785 177.300 0.119 0.000 1.195 223 P CA -0.246 62.928 63.100 0.122 0.000 0.768 223 P CB 0.311 32.069 31.700 0.097 0.000 0.838 224 E N 1.802 122.048 120.200 0.077 0.000 2.398 224 E HA 0.268 4.620 4.350 0.003 0.000 0.263 224 E C 0.872 177.505 176.600 0.054 0.000 1.046 224 E CA -0.141 56.296 56.400 0.062 0.000 0.908 224 E CB -0.362 29.359 29.700 0.036 0.000 0.963 224 E HN 0.706 nan 8.360 nan 0.000 0.431 225 G N 2.456 111.283 108.800 0.045 0.000 2.225 225 G HA2 -0.309 3.653 3.960 0.003 0.000 0.254 225 G HA3 -0.309 3.653 3.960 0.003 0.000 0.254 225 G C 0.151 175.073 174.900 0.037 0.000 0.988 225 G CA 0.163 45.285 45.100 0.038 0.000 0.625 225 G HN 0.607 nan 8.290 nan 0.000 0.527 226 S N 1.222 116.951 115.700 0.047 0.000 2.537 226 S HA 0.421 4.893 4.470 0.003 0.000 0.286 226 S C 0.438 175.024 174.600 -0.023 0.000 1.299 226 S CA 0.386 58.598 58.200 0.021 0.000 1.067 226 S CB 0.972 64.194 63.200 0.036 0.000 0.864 226 S HN 0.533 nan 8.310 nan 0.000 0.494 227 K N 3.489 123.872 120.400 -0.027 0.000 2.156 227 K HA 0.427 4.749 4.320 0.003 0.000 0.254 227 K C -2.646 173.926 176.600 -0.046 0.000 0.950 227 K CA -2.315 53.955 56.287 -0.029 0.000 0.849 227 K CB 0.811 33.302 32.500 -0.015 0.000 1.100 227 K HN 0.298 nan 8.250 nan 0.000 0.434 228 P HA -0.124 nan 4.420 nan 0.000 0.262 228 P C -0.499 176.866 177.300 0.108 0.000 1.182 228 P CA -0.033 63.069 63.100 0.003 0.000 0.761 228 P CB 0.249 32.024 31.700 0.126 0.000 0.795 229 F N 4.454 124.385 119.950 -0.032 0.000 2.608 229 F HA 0.124 4.653 4.527 0.003 0.000 0.380 229 F C 0.136 175.976 175.800 0.066 0.000 1.083 229 F CA -0.309 57.698 58.000 0.012 0.000 1.266 229 F CB -0.255 38.794 39.000 0.082 0.000 1.076 229 F HN 0.139 nan 8.300 nan 0.000 0.574 230 I N 8.153 128.575 120.570 -0.246 0.000 2.439 230 I HA 0.225 4.397 4.170 0.003 0.000 0.285 230 I C -1.359 174.522 176.117 -0.394 0.000 1.021 230 I CA -0.603 60.526 61.300 -0.284 0.000 1.091 230 I CB 1.323 39.247 38.000 -0.126 0.000 1.242 230 I HN 0.438 nan 8.210 nan 0.000 0.439 231 Y N 3.333 123.320 120.300 -0.522 0.000 2.350 231 Y HA 0.781 5.332 4.550 0.003 0.000 0.338 231 Y C -0.785 175.029 175.900 -0.143 0.000 0.961 231 Y CA -1.185 56.702 58.100 -0.355 0.000 1.100 231 Y CB 0.827 39.011 38.460 -0.460 0.000 1.179 231 Y HN 0.460 nan 8.280 nan 0.000 0.454 232 Q N 2.642 122.467 119.800 0.042 0.000 2.271 232 Q HA 0.204 4.545 4.340 0.003 0.000 0.258 232 Q C -0.701 175.333 176.000 0.057 0.000 0.936 232 Q CA -0.836 54.961 55.803 -0.010 0.000 0.909 232 Q CB 2.168 30.891 28.738 -0.025 0.000 1.253 232 Q HN 0.749 nan 8.270 nan 0.000 0.440 233 E N 3.117 123.352 120.200 0.059 0.000 2.081 233 E HA 0.146 4.498 4.350 0.003 0.000 0.270 233 E C -1.309 175.315 176.600 0.040 0.000 1.180 233 E CA -0.109 56.396 56.400 0.176 0.000 0.926 233 E CB 0.373 30.203 29.700 0.217 0.000 1.035 233 E HN 0.300 nan 8.360 nan 0.000 0.418 234 V N 7.028 126.988 119.914 0.078 0.000 2.525 234 V HA 0.304 4.426 4.120 0.003 0.000 0.299 234 V C 0.036 176.103 176.094 -0.045 0.000 1.034 234 V CA -0.704 61.544 62.300 -0.086 0.000 0.863 234 V CB 1.589 33.294 31.823 -0.197 0.000 0.999 234 V HN 0.588 nan 8.190 nan 0.000 0.423 235 I N 4.255 124.640 120.570 -0.308 0.000 2.281 235 I HA 0.356 4.528 4.170 0.003 0.000 0.293 235 I C -0.443 175.541 176.117 -0.220 0.000 1.085 235 I CA 0.297 61.282 61.300 -0.525 0.000 1.257 235 I CB 0.648 38.140 38.000 -0.846 0.000 1.430 235 I HN 0.567 nan 8.210 nan 0.000 0.489 236 D N 7.096 127.460 120.400 -0.060 0.000 2.389 236 D HA 0.248 4.890 4.640 0.003 0.000 0.256 236 D C -0.044 176.285 176.300 0.048 0.000 1.239 236 D CA -0.407 53.592 54.000 -0.001 0.000 0.925 236 D CB 1.332 42.158 40.800 0.043 0.000 1.145 236 D HN 0.174 nan 8.370 nan 0.000 0.542 237 L N 2.398 123.635 121.223 0.023 0.000 2.607 237 L HA 0.560 4.902 4.340 0.003 0.000 0.228 237 L C 1.264 178.166 176.870 0.054 0.000 1.123 237 L CA 0.425 55.300 54.840 0.059 0.000 0.890 237 L CB -0.502 41.584 42.059 0.046 0.000 1.103 237 L HN 0.703 nan 8.230 nan 0.000 0.468 238 G N -1.953 106.869 108.800 0.037 0.000 2.497 238 G HA2 0.367 4.328 3.960 0.003 0.000 0.686 238 G HA3 0.367 4.328 3.960 0.003 0.000 0.686 238 G C 0.489 175.398 174.900 0.015 0.000 1.288 238 G CA -0.516 44.604 45.100 0.032 0.000 0.899 238 G HN 0.609 nan 8.290 nan 0.000 0.608 239 G N -0.981 107.828 108.800 0.014 0.000 2.162 239 G HA2 -0.136 3.825 3.960 0.003 0.000 0.260 239 G HA3 -0.136 3.825 3.960 0.003 0.000 0.260 239 G C 0.213 175.120 174.900 0.011 0.000 0.976 239 G CA 1.669 46.775 45.100 0.010 0.000 0.655 239 G HN 1.129 nan 8.290 nan 0.000 0.533 240 E N -0.145 120.063 120.200 0.012 0.000 2.244 240 E HA 0.438 4.790 4.350 0.003 0.000 0.266 240 E C -1.533 175.078 176.600 0.019 0.000 0.914 240 E CA -1.873 54.539 56.400 0.020 0.000 0.794 240 E CB 2.163 31.875 29.700 0.019 0.000 1.210 240 E HN 0.044 nan 8.360 nan 0.000 0.414 241 P HA -0.014 nan 4.420 nan 0.000 0.229 241 P C 0.144 177.450 177.300 0.010 0.000 1.160 241 P CA 0.916 64.025 63.100 0.015 0.000 0.777 241 P CB 0.410 32.120 31.700 0.017 0.000 0.814 242 I N 0.006 120.583 120.570 0.011 0.000 2.365 242 I HA 0.251 4.422 4.170 0.003 0.000 0.291 242 I C 0.455 176.594 176.117 0.037 0.000 1.004 242 I CA -0.604 60.709 61.300 0.021 0.000 1.311 242 I CB 0.939 38.947 38.000 0.015 0.000 1.401 242 I HN -0.339 nan 8.210 nan 0.000 0.491 243 K N 3.061 123.490 120.400 0.049 0.000 2.371 243 K HA 0.416 4.738 4.320 0.003 0.000 0.251 243 K C 0.512 177.156 176.600 0.073 0.000 0.934 243 K CA -0.574 55.732 56.287 0.031 0.000 0.798 243 K CB 1.941 34.428 32.500 -0.021 0.000 1.204 243 K HN 0.418 nan 8.250 nan 0.000 0.427 244 S N -0.015 115.725 115.700 0.066 0.000 2.387 244 S HA -0.204 4.268 4.470 0.003 0.000 0.230 244 S C 1.606 176.117 174.600 -0.148 0.000 1.035 244 S CA 2.005 60.270 58.200 0.109 0.000 1.014 244 S CB -0.280 63.032 63.200 0.186 0.000 0.836 244 S HN 0.765 nan 8.310 nan 0.000 0.466 245 S N 1.903 117.294 115.700 -0.515 0.000 2.442 245 S HA -0.140 4.332 4.470 0.003 0.000 0.236 245 S C 1.103 175.236 174.600 -0.779 0.000 1.007 245 S CA 1.107 58.481 58.200 -1.377 0.000 0.965 245 S CB -0.447 62.307 63.200 -0.745 0.000 0.773 245 S HN 0.356 nan 8.310 nan 0.000 0.504 246 D N 0.554 120.747 120.400 -0.345 0.000 2.310 246 D HA -0.024 4.618 4.640 0.003 0.000 0.212 246 D C 0.639 176.689 176.300 -0.418 0.000 0.965 246 D CA 0.927 54.734 54.000 -0.322 0.000 0.879 246 D CB -0.286 40.307 40.800 -0.345 0.000 0.921 246 D HN 0.637 nan 8.370 nan 0.000 0.510 247 Y N -1.014 119.237 120.300 -0.082 0.000 2.458 247 Y HA 0.115 4.666 4.550 0.003 0.000 0.256 247 Y C 1.417 177.466 175.900 0.248 0.000 1.159 247 Y CA -0.408 57.736 58.100 0.074 0.000 1.261 247 Y CB 0.028 38.541 38.460 0.089 0.000 1.119 247 Y HN -0.168 nan 8.280 nan 0.000 0.524 248 F N -0.134 119.933 119.950 0.196 0.000 2.333 248 F HA -0.077 4.452 4.527 0.003 0.000 0.300 248 F C 2.294 178.254 175.800 0.265 0.000 1.083 248 F CA 0.869 58.998 58.000 0.215 0.000 1.395 248 F CB -1.304 37.778 39.000 0.137 0.000 1.056 248 F HN 0.117 nan 8.300 nan 0.000 0.529 249 G N -0.123 108.889 108.800 0.352 0.000 2.448 249 G HA2 -0.249 3.713 3.960 0.003 0.000 0.219 249 G HA3 -0.249 3.713 3.960 0.003 0.000 0.219 249 G C 1.539 176.568 174.900 0.216 0.000 1.127 249 G CA 0.780 46.037 45.100 0.261 0.000 0.766 249 G HN 0.290 nan 8.290 nan 0.000 0.552 250 N N 0.393 119.208 118.700 0.191 0.000 2.325 250 N HA 0.261 5.002 4.740 0.003 0.000 0.182 250 N C 1.045 176.536 175.510 -0.031 0.000 1.088 250 N CA 0.929 54.023 53.050 0.073 0.000 0.879 250 N CB 1.260 39.811 38.487 0.106 0.000 0.983 250 N HN 0.477 nan 8.380 nan 0.000 0.471 251 G N -0.142 108.705 108.800 0.078 0.000 2.350 251 G HA2 0.060 4.022 3.960 0.003 0.000 0.276 251 G HA3 0.060 4.022 3.960 0.003 0.000 0.276 251 G C -1.315 173.778 174.900 0.321 0.000 1.313 251 G CA -0.962 44.140 45.100 0.004 0.000 0.903 251 G HN -0.032 nan 8.290 nan 0.000 0.490 252 R N -1.111 119.522 120.500 0.221 0.000 2.707 252 R HA 0.570 4.912 4.340 0.003 0.000 0.270 252 R C -0.451 175.969 176.300 0.200 0.000 1.083 252 R CA -0.210 56.003 56.100 0.189 0.000 1.182 252 R CB 1.021 31.397 30.300 0.126 0.000 1.084 252 R HN 0.362 nan 8.270 nan 0.000 0.528 253 V N 0.349 120.399 119.914 0.228 0.000 2.876 253 V HA 0.178 4.299 4.120 0.003 0.000 0.312 253 V C 0.016 176.255 176.094 0.241 0.000 1.085 253 V CA -1.050 61.405 62.300 0.258 0.000 0.945 253 V CB 2.147 34.187 31.823 0.362 0.000 1.017 253 V HN 0.960 nan 8.190 nan 0.000 0.428 254 T N 0.091 114.819 114.554 0.290 0.000 2.853 254 T HA 0.261 4.613 4.350 0.003 0.000 0.298 254 T C -0.096 174.800 174.700 0.327 0.000 0.978 254 T CA -0.203 62.106 62.100 0.347 0.000 1.152 254 T CB 0.775 69.937 68.868 0.490 0.000 0.914 254 T HN 0.689 nan 8.240 nan 0.000 0.539 255 E N 2.776 123.046 120.200 0.116 0.000 1.998 255 E HA 0.279 4.630 4.350 0.003 0.000 0.257 255 E C -0.441 176.042 176.600 -0.195 0.000 1.038 255 E CA -0.920 55.486 56.400 0.009 0.000 0.869 255 E CB -0.439 29.222 29.700 -0.065 0.000 1.135 255 E HN 0.798 nan 8.360 nan 0.000 0.430 256 W N 3.163 124.401 121.300 -0.102 0.000 2.611 256 W HA -0.015 4.646 4.660 0.003 0.000 0.251 256 W C 1.368 177.784 176.519 -0.171 0.000 1.265 256 W CA 0.373 57.646 57.345 -0.120 0.000 1.295 256 W CB 0.092 29.583 29.460 0.052 0.000 1.129 256 W HN 0.468 nan 8.180 nan 0.000 0.630 257 K N -0.875 119.506 120.400 -0.031 0.000 2.211 257 K HA -0.203 4.118 4.320 0.003 0.000 0.203 257 K C 1.687 178.060 176.600 -0.379 0.000 1.050 257 K CA 1.152 57.364 56.287 -0.124 0.000 0.945 257 K CB -0.545 31.901 32.500 -0.089 0.000 0.732 257 K HN 0.178 nan 8.250 nan 0.000 0.451 258 Y N 1.386 121.206 120.300 -0.800 0.000 2.049 258 Y HA -0.246 4.306 4.550 0.003 0.000 0.277 258 Y C 2.449 178.203 175.900 -0.244 0.000 1.143 258 Y CA 2.127 59.763 58.100 -0.775 0.000 1.115 258 Y CB -0.703 37.336 38.460 -0.702 0.000 0.975 258 Y HN 0.045 nan 8.280 nan 0.000 0.487 259 G N -0.884 107.862 108.800 -0.090 0.000 2.421 259 G HA2 -0.144 3.818 3.960 0.003 0.000 0.217 259 G HA3 -0.144 3.818 3.960 0.003 0.000 0.217 259 G C 1.731 176.627 174.900 -0.007 0.000 1.143 259 G CA 0.735 45.815 45.100 -0.034 0.000 0.784 259 G HN 0.627 nan 8.290 nan 0.000 0.541 260 A N 0.987 123.823 122.820 0.027 0.000 1.877 260 A HA 0.003 4.324 4.320 0.003 0.000 0.216 260 A C 2.391 180.029 177.584 0.090 0.000 1.186 260 A CA 1.797 53.887 52.037 0.088 0.000 0.620 260 A CB -0.265 18.817 19.000 0.136 0.000 0.822 260 A HN 0.196 nan 8.150 nan 0.000 0.443 261 K N -0.774 119.701 120.400 0.125 0.000 2.057 261 K HA -0.050 4.271 4.320 0.003 0.000 0.206 261 K C 1.924 178.528 176.600 0.007 0.000 1.050 261 K CA 1.128 57.538 56.287 0.204 0.000 0.935 261 K CB -0.792 31.973 32.500 0.442 0.000 0.715 261 K HN 0.423 nan 8.250 nan 0.000 0.439 262 L N 0.919 122.070 121.223 -0.119 0.000 2.056 262 L HA -0.043 4.299 4.340 0.003 0.000 0.207 262 L C 2.132 178.813 176.870 -0.315 0.000 1.078 262 L CA 2.017 56.600 54.840 -0.428 0.000 0.749 262 L CB -1.031 40.715 42.059 -0.522 0.000 0.901 262 L HN 0.224 nan 8.230 nan 0.000 0.433 263 G N -1.860 106.833 108.800 -0.178 0.000 2.440 263 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 263 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 263 G C 1.451 176.197 174.900 -0.257 0.000 1.154 263 G CA 1.267 46.256 45.100 -0.185 0.000 0.767 263 G HN 0.422 nan 8.290 nan 0.000 0.552 264 T N 0.875 115.348 114.554 -0.135 0.000 2.708 264 T HA -0.126 4.226 4.350 0.003 0.000 0.266 264 T C 2.564 177.204 174.700 -0.100 0.000 1.037 264 T CA 1.322 63.385 62.100 -0.062 0.000 1.146 264 T CB -0.338 68.603 68.868 0.122 0.000 0.865 264 T HN 0.068 nan 8.240 nan 0.000 0.435 265 V N 1.757 121.596 119.914 -0.125 0.000 2.287 265 V HA -0.139 3.982 4.120 0.003 0.000 0.248 265 V C 2.453 178.383 176.094 -0.274 0.000 1.053 265 V CA 1.321 63.512 62.300 -0.182 0.000 1.027 265 V CB -0.541 31.085 31.823 -0.328 0.000 0.646 265 V HN 0.451 nan 8.190 nan 0.000 0.447 266 I N -0.251 120.113 120.570 -0.344 0.000 2.617 266 I HA -0.086 4.086 4.170 0.003 0.000 0.256 266 I C 2.457 178.396 176.117 -0.296 0.000 1.167 266 I CA 1.271 62.371 61.300 -0.334 0.000 1.469 266 I CB -0.972 36.825 38.000 -0.338 0.000 1.098 266 I HN 0.314 nan 8.210 nan 0.000 0.436 267 R N 1.283 121.544 120.500 -0.399 0.000 2.316 267 R HA -0.026 4.316 4.340 0.003 0.000 0.202 267 R C 0.243 176.367 176.300 -0.294 0.000 1.029 267 R CA 0.025 55.797 56.100 -0.547 0.000 1.018 267 R CB -0.045 29.465 30.300 -1.317 0.000 0.888 267 R HN 0.251 nan 8.270 nan 0.000 0.471 268 K N -0.168 120.135 120.400 -0.162 0.000 3.156 268 K HA -0.191 4.131 4.320 0.003 0.000 0.266 268 K C -0.939 175.797 176.600 0.227 0.000 0.966 268 K CA 0.468 56.755 56.287 -0.001 0.000 0.719 268 K CB -1.036 31.458 32.500 -0.010 0.000 1.333 268 K HN 0.152 nan 8.250 nan 0.000 0.468 269 W N 0.501 121.792 121.300 -0.015 0.000 2.332 269 W HA 0.294 4.955 4.660 0.003 0.000 0.351 269 W C 1.369 177.901 176.519 0.021 0.000 1.195 269 W CA -1.231 56.115 57.345 0.003 0.000 1.334 269 W CB 0.154 29.618 29.460 0.007 0.000 1.206 269 W HN 0.314 nan 8.180 nan 0.000 0.637 270 N N 0.147 118.986 118.700 0.232 0.000 2.714 270 N HA -0.213 4.529 4.740 0.003 0.000 0.250 270 N C 0.745 176.334 175.510 0.131 0.000 1.117 270 N CA 2.281 55.417 53.050 0.145 0.000 0.719 270 N CB -1.139 37.450 38.487 0.170 0.000 1.081 270 N HN 0.949 nan 8.380 nan 0.000 0.557 271 G N -1.662 107.214 108.800 0.125 0.000 2.159 271 G HA2 -0.328 3.634 3.960 0.003 0.000 0.256 271 G HA3 -0.328 3.634 3.960 0.003 0.000 0.256 271 G C -0.156 174.836 174.900 0.153 0.000 0.977 271 G CA 0.465 45.635 45.100 0.118 0.000 0.652 271 G HN 0.612 nan 8.290 nan 0.000 0.531 272 E N 1.071 121.357 120.200 0.144 0.000 2.283 272 E HA 0.637 4.988 4.350 0.003 0.000 0.278 272 E C 0.613 177.165 176.600 -0.080 0.000 1.027 272 E CA -0.357 56.133 56.400 0.150 0.000 0.843 272 E CB 0.542 30.357 29.700 0.192 0.000 1.062 272 E HN 0.571 nan 8.360 nan 0.000 0.401 273 K N 2.888 123.088 120.400 -0.333 0.000 2.495 273 K HA 0.336 4.658 4.320 0.003 0.000 0.268 273 K C 0.232 176.630 176.600 -0.337 0.000 1.008 273 K CA -0.784 55.274 56.287 -0.381 0.000 0.882 273 K CB 0.778 32.999 32.500 -0.464 0.000 1.443 273 K HN 0.401 nan 8.250 nan 0.000 0.447 274 M N 1.180 120.616 119.600 -0.273 0.000 2.419 274 M HA -0.109 4.373 4.480 0.003 0.000 0.264 274 M C 1.843 178.141 176.300 -0.002 0.000 1.082 274 M CA 1.542 56.703 55.300 -0.232 0.000 1.119 274 M CB -0.165 32.267 32.600 -0.281 0.000 1.398 274 M HN 0.831 nan 8.290 nan 0.000 0.453 275 S N -0.052 115.641 115.700 -0.013 0.000 2.419 275 S HA -0.170 4.301 4.470 0.003 0.000 0.233 275 S C 1.573 176.393 174.600 0.367 0.000 1.016 275 S CA 0.950 59.286 58.200 0.227 0.000 0.974 275 S CB -0.756 62.492 63.200 0.080 0.000 0.786 275 S HN 0.429 nan 8.310 nan 0.000 0.492 276 Y N 1.884 122.283 120.300 0.165 0.000 2.497 276 Y HA 0.237 4.789 4.550 0.003 0.000 0.292 276 Y C 1.887 177.998 175.900 0.352 0.000 1.137 276 Y CA -0.619 57.596 58.100 0.192 0.000 1.285 276 Y CB -0.978 37.595 38.460 0.188 0.000 0.991 276 Y HN 0.295 nan 8.280 nan 0.000 0.556 277 L N 0.709 122.126 121.223 0.323 0.000 2.633 277 L HA -0.151 4.190 4.340 0.003 0.000 0.235 277 L C 2.243 179.029 176.870 -0.140 0.000 1.163 277 L CA 0.681 55.544 54.840 0.038 0.000 0.859 277 L CB -0.516 41.297 42.059 -0.411 0.000 0.973 277 L HN 0.250 nan 8.230 nan 0.000 0.451 278 K N 1.209 121.332 120.400 -0.461 0.000 2.152 278 K HA -0.227 4.094 4.320 0.003 0.000 0.206 278 K C 1.105 177.452 176.600 -0.423 0.000 1.048 278 K CA 2.130 57.742 56.287 -1.126 0.000 0.933 278 K CB -0.557 31.272 32.500 -1.118 0.000 0.721 278 K HN 0.626 nan 8.250 nan 0.000 0.447 279 N N -0.724 117.908 118.700 -0.114 0.000 2.238 279 N HA -0.023 4.718 4.740 0.003 0.000 0.222 279 N C -0.295 175.266 175.510 0.086 0.000 1.133 279 N CA -0.893 52.140 53.050 -0.028 0.000 0.854 279 N CB 0.031 38.498 38.487 -0.032 0.000 1.041 279 N HN 0.258 nan 8.380 nan 0.000 0.510 280 W N 2.052 123.196 121.300 -0.260 0.000 2.560 280 W HA 0.053 4.714 4.660 0.003 0.000 0.335 280 W C 0.572 176.754 176.519 -0.561 0.000 1.147 280 W CA 2.269 59.203 57.345 -0.685 0.000 1.277 280 W CB 0.268 29.218 29.460 -0.849 0.000 1.152 280 W HN 0.522 nan 8.180 nan 0.000 0.561 281 G N 3.937 112.006 108.800 -1.218 0.000 2.301 281 G HA2 -0.264 3.697 3.960 0.003 0.000 0.194 281 G HA3 -0.264 3.697 3.960 0.003 0.000 0.194 281 G C 0.388 174.871 174.900 -0.695 0.000 1.266 281 G CA 0.035 44.527 45.100 -1.013 0.000 1.210 281 G HN 0.498 nan 8.290 nan 0.000 0.524 282 E N 0.530 120.592 120.200 -0.229 0.000 2.209 282 E HA -0.020 4.331 4.350 0.003 0.000 0.196 282 E C 2.520 179.011 176.600 -0.182 0.000 0.993 282 E CA 1.290 57.622 56.400 -0.113 0.000 0.819 282 E CB -0.431 29.286 29.700 0.029 0.000 0.745 282 E HN 0.727 nan 8.360 nan 0.000 0.477 283 G N 0.272 108.967 108.800 -0.175 0.000 2.485 283 G HA2 -0.235 3.727 3.960 0.003 0.000 0.221 283 G HA3 -0.235 3.727 3.960 0.003 0.000 0.221 283 G C 0.548 175.303 174.900 -0.241 0.000 1.115 283 G CA 0.479 45.485 45.100 -0.157 0.000 0.751 283 G HN 0.286 nan 8.290 nan 0.000 0.567 284 W N 0.192 121.060 121.300 -0.720 0.000 3.405 284 W HA 0.446 5.108 4.660 0.003 0.000 0.300 284 W C 1.684 177.727 176.519 -0.792 0.000 1.286 284 W CA -0.157 56.667 57.345 -0.867 0.000 1.762 284 W CB -0.103 28.537 29.460 -1.368 0.000 1.087 284 W HN 0.338 nan 8.180 nan 0.000 0.703 285 G N -0.946 107.650 108.800 -0.341 0.000 2.141 285 G HA2 -0.291 3.671 3.960 0.003 0.000 0.242 285 G HA3 -0.291 3.671 3.960 0.003 0.000 0.242 285 G C 0.084 175.037 174.900 0.088 0.000 0.982 285 G CA -0.511 44.522 45.100 -0.111 0.000 0.662 285 G HN -0.002 nan 8.290 nan 0.000 0.527 286 F N 1.221 121.126 119.950 -0.075 0.000 2.403 286 F HA 0.654 5.182 4.527 0.003 0.000 0.320 286 F C 1.553 177.411 175.800 0.096 0.000 1.176 286 F CA -1.336 56.639 58.000 -0.043 0.000 1.206 286 F CB 0.228 39.066 39.000 -0.270 0.000 1.235 286 F HN 0.341 nan 8.300 nan 0.000 0.565 287 M N 1.220 121.062 119.600 0.403 0.000 2.167 287 M HA 0.372 4.854 4.480 0.003 0.000 0.300 287 M C -2.567 173.925 176.300 0.321 0.000 1.171 287 M CA -1.344 54.175 55.300 0.365 0.000 1.171 287 M CB -0.362 32.486 32.600 0.413 0.000 1.396 287 M HN 0.158 nan 8.290 nan 0.000 0.466 288 P HA -0.008 nan 4.420 nan 0.000 0.266 288 P C 0.219 177.466 177.300 -0.088 0.000 1.195 288 P CA 0.162 63.291 63.100 0.048 0.000 0.768 288 P CB 0.766 32.418 31.700 -0.079 0.000 0.838 289 S N 2.632 118.235 115.700 -0.162 0.000 2.402 289 S HA -0.201 4.270 4.470 0.003 0.000 0.233 289 S C 1.314 175.676 174.600 -0.398 0.000 1.030 289 S CA 1.997 59.828 58.200 -0.614 0.000 1.003 289 S CB -0.834 62.134 63.200 -0.386 0.000 0.813 289 S HN 0.608 nan 8.310 nan 0.000 0.477 290 D N -0.392 119.862 120.400 -0.244 0.000 2.349 290 D HA 0.011 4.653 4.640 0.003 0.000 0.224 290 D C 1.597 177.776 176.300 -0.203 0.000 1.029 290 D CA 0.274 54.160 54.000 -0.189 0.000 0.879 290 D CB -0.229 40.468 40.800 -0.171 0.000 0.906 290 D HN 0.298 nan 8.370 nan 0.000 0.528 291 R N 0.039 120.374 120.500 -0.273 0.000 2.404 291 R HA 0.403 4.745 4.340 0.003 0.000 0.237 291 R C 0.347 176.586 176.300 -0.102 0.000 0.907 291 R CA 0.013 55.955 56.100 -0.264 0.000 1.063 291 R CB 0.340 30.198 30.300 -0.736 0.000 1.134 291 R HN 0.172 nan 8.270 nan 0.000 0.529 292 A N 2.261 124.998 122.820 -0.139 0.000 2.366 292 A HA 0.378 4.699 4.320 0.003 0.000 0.272 292 A C -0.269 177.287 177.584 -0.047 0.000 1.135 292 A CA -0.297 51.691 52.037 -0.082 0.000 0.804 292 A CB 0.476 19.369 19.000 -0.178 0.000 1.064 292 A HN 0.108 nan 8.150 nan 0.000 0.499 293 L N 5.601 126.833 121.223 0.016 0.000 2.294 293 L HA 0.612 4.954 4.340 0.003 0.000 0.283 293 L C -0.292 176.584 176.870 0.010 0.000 1.015 293 L CA -0.274 54.579 54.840 0.022 0.000 0.831 293 L CB 0.724 42.769 42.059 -0.023 0.000 1.217 293 L HN 0.669 nan 8.230 nan 0.000 0.420 294 V N 3.428 123.261 119.914 -0.135 0.000 2.994 294 V HA 0.876 4.998 4.120 0.003 0.000 0.318 294 V C -0.822 175.127 176.094 -0.241 0.000 1.085 294 V CA -0.657 61.350 62.300 -0.489 0.000 0.998 294 V CB 1.958 33.146 31.823 -1.059 0.000 1.063 294 V HN 0.750 nan 8.190 nan 0.000 0.447 295 F N -0.661 119.060 119.950 -0.381 0.000 2.740 295 F HA 0.685 5.213 4.527 0.003 0.000 0.312 295 F C -0.177 175.611 175.800 -0.020 0.000 1.121 295 F CA -0.806 57.084 58.000 -0.183 0.000 0.977 295 F CB 0.465 39.342 39.000 -0.204 0.000 1.265 295 F HN 0.282 nan 8.300 nan 0.000 0.443 296 V N 0.319 120.337 119.914 0.173 0.000 2.302 296 V HA 0.010 4.131 4.120 0.003 0.000 0.243 296 V C 0.337 176.568 176.094 0.229 0.000 1.036 296 V CA 2.155 64.551 62.300 0.161 0.000 1.020 296 V CB -0.436 31.448 31.823 0.101 0.000 0.657 296 V HN 0.933 nan 8.190 nan 0.000 0.453 297 D N -0.567 120.038 120.400 0.342 0.000 2.552 297 D HA 0.317 4.958 4.640 0.003 0.000 0.239 297 D C -0.873 175.544 176.300 0.194 0.000 1.139 297 D CA -0.659 53.512 54.000 0.285 0.000 0.914 297 D CB 1.774 42.710 40.800 0.226 0.000 1.461 297 D HN 0.302 nan 8.370 nan 0.000 0.462 298 N N -1.658 117.040 118.700 -0.004 0.000 2.966 298 N HA 0.094 4.835 4.740 0.003 0.000 0.314 298 N C 1.197 176.574 175.510 -0.223 0.000 1.397 298 N CA -0.472 52.456 53.050 -0.202 0.000 0.776 298 N CB 0.280 38.442 38.487 -0.542 0.000 1.576 298 N HN 0.605 nan 8.380 nan 0.000 0.592 299 H N -1.023 117.805 119.070 -0.404 0.000 2.421 299 H HA -0.020 4.538 4.556 0.003 0.000 0.298 299 H C -0.129 174.757 175.328 -0.737 0.000 1.087 299 H CA 1.410 56.957 56.048 -0.835 0.000 1.330 299 H CB -0.110 28.877 29.762 -1.292 0.000 1.388 299 H HN 0.498 nan 8.280 nan 0.000 0.526 300 D N 1.461 121.365 120.400 -0.827 0.000 2.106 300 D HA -0.130 4.512 4.640 0.003 0.000 0.203 300 D C 2.020 178.258 176.300 -0.102 0.000 0.977 300 D CA 1.441 55.181 54.000 -0.432 0.000 0.844 300 D CB -0.291 40.446 40.800 -0.106 0.000 1.002 300 D HN 0.548 nan 8.370 nan 0.000 0.461 301 N N 1.333 120.078 118.700 0.076 0.000 2.494 301 N HA -0.163 4.578 4.740 0.003 0.000 0.182 301 N C 1.541 177.139 175.510 0.147 0.000 1.076 301 N CA 0.687 53.862 53.050 0.208 0.000 0.908 301 N CB -0.674 38.050 38.487 0.396 0.000 0.967 301 N HN 0.373 nan 8.380 nan 0.000 0.449 302 Q N 0.720 120.554 119.800 0.056 0.000 2.364 302 Q HA -0.087 4.254 4.340 0.003 0.000 0.207 302 Q C 0.711 176.847 176.000 0.227 0.000 0.970 302 Q CA 0.785 56.657 55.803 0.115 0.000 0.888 302 Q CB -0.173 28.611 28.738 0.078 0.000 0.951 302 Q HN 0.592 nan 8.270 nan 0.000 0.469 303 R N -0.895 119.671 120.500 0.110 0.000 2.700 303 R HA 0.439 4.781 4.340 0.003 0.000 0.399 303 R C 0.623 177.101 176.300 0.296 0.000 1.115 303 R CA 0.051 56.261 56.100 0.183 0.000 1.058 303 R CB 0.315 30.483 30.300 -0.220 0.000 1.389 303 R HN 0.216 nan 8.270 nan 0.000 0.582 304 G N 0.956 109.939 108.800 0.305 0.000 2.196 304 G HA2 -0.343 3.619 3.960 0.003 0.000 0.268 304 G HA3 -0.343 3.619 3.960 0.003 0.000 0.268 304 G C -0.052 175.070 174.900 0.369 0.000 0.975 304 G CA 0.939 46.237 45.100 0.330 0.000 0.648 304 G HN 0.550 nan 8.290 nan 0.000 0.538 305 H N 0.067 119.228 119.070 0.152 0.000 2.408 305 H HA 0.530 5.088 4.556 0.003 0.000 0.352 305 H C 1.773 177.150 175.328 0.082 0.000 1.607 305 H CA 0.699 56.824 56.048 0.128 0.000 1.445 305 H CB -0.402 29.486 29.762 0.209 0.000 1.664 305 H HN 1.004 nan 8.280 nan 0.000 0.605 306 G N -0.426 108.454 108.800 0.133 0.000 2.660 306 G HA2 -0.085 3.876 3.960 0.003 0.000 0.338 306 G HA3 -0.085 3.876 3.960 0.003 0.000 0.338 306 G C -0.005 174.853 174.900 -0.070 0.000 1.336 306 G CA 1.151 46.203 45.100 -0.080 0.000 0.990 306 G HN 0.962 nan 8.290 nan 0.000 0.537 307 A N -2.297 120.471 122.820 -0.088 0.000 2.430 307 A HA 0.918 5.239 4.320 0.003 0.000 0.300 307 A C 1.091 178.833 177.584 0.264 0.000 1.124 307 A CA 1.046 53.102 52.037 0.031 0.000 0.766 307 A CB 1.255 20.191 19.000 -0.107 0.000 1.328 307 A HN 2.785 nan 8.150 nan 0.000 0.424 308 G N -0.898 108.019 108.800 0.195 0.000 2.428 308 G HA2 0.367 4.329 3.960 0.003 0.000 0.199 308 G HA3 0.367 4.329 3.960 0.003 0.000 0.199 308 G C 1.766 176.771 174.900 0.175 0.000 1.005 308 G CA 0.960 46.186 45.100 0.209 0.000 0.671 308 G HN 2.850 nan 8.290 nan 0.000 0.485 309 G N 0.538 109.438 108.800 0.167 0.000 2.611 309 G HA2 0.101 4.062 3.960 0.003 0.000 0.301 309 G HA3 0.101 4.062 3.960 0.003 0.000 0.301 309 G C 1.465 176.474 174.900 0.182 0.000 1.233 309 G CA 2.516 47.711 45.100 0.158 0.000 0.993 309 G HN 1.951 nan 8.290 nan 0.000 0.553 310 A N -0.389 122.556 122.820 0.207 0.000 2.123 310 A HA 0.367 4.689 4.320 0.003 0.000 0.214 310 A C 2.628 180.381 177.584 0.282 0.000 1.152 310 A CA 2.541 54.733 52.037 0.258 0.000 0.728 310 A CB -0.553 18.623 19.000 0.293 0.000 0.814 310 A HN 2.066 nan 8.150 nan 0.000 0.464 311 S N -0.254 115.592 115.700 0.243 0.000 2.481 311 S HA 0.091 4.563 4.470 0.003 0.000 0.231 311 S C 0.754 175.327 174.600 -0.045 0.000 0.996 311 S CA -0.122 58.099 58.200 0.035 0.000 0.942 311 S CB -0.456 62.814 63.200 0.115 0.000 0.768 311 S HN 0.271 nan 8.310 nan 0.000 0.520 312 I N 2.877 123.484 120.570 0.061 0.000 2.683 312 I HA 0.134 4.306 4.170 0.003 0.000 0.286 312 I C 0.351 176.497 176.117 0.049 0.000 1.175 312 I CA -0.052 61.294 61.300 0.077 0.000 1.429 312 I CB -0.257 37.828 38.000 0.143 0.000 1.371 312 I HN 0.323 nan 8.210 nan 0.000 0.569 313 L N 6.778 128.044 121.223 0.072 0.000 2.334 313 L HA 0.481 4.822 4.340 0.003 0.000 0.277 313 L C 0.596 177.560 176.870 0.158 0.000 1.075 313 L CA -0.222 54.689 54.840 0.118 0.000 0.804 313 L CB 1.668 43.832 42.059 0.175 0.000 1.174 313 L HN 0.781 nan 8.230 nan 0.000 0.438 314 T N -1.999 112.495 114.554 -0.100 0.000 2.778 314 T HA 0.315 4.667 4.350 0.003 0.000 0.293 314 T C 0.748 174.919 174.700 -0.882 0.000 1.144 314 T CA -0.625 61.118 62.100 -0.595 0.000 1.010 314 T CB 0.710 69.394 68.868 -0.307 0.000 1.325 314 T HN 0.412 nan 8.240 nan 0.000 0.515 315 F N -0.983 118.454 119.950 -0.854 0.000 2.250 315 F HA 0.141 4.669 4.527 0.003 0.000 0.301 315 F C 1.758 177.493 175.800 -0.108 0.000 1.077 315 F CA 0.193 57.950 58.000 -0.405 0.000 1.348 315 F CB -1.144 37.649 39.000 -0.345 0.000 1.040 315 F HN 0.572 nan 8.300 nan 0.000 0.509 316 W N 1.460 122.319 121.300 -0.735 0.000 2.350 316 W HA -0.129 4.533 4.660 0.003 0.000 0.289 316 W C 0.803 177.244 176.519 -0.131 0.000 1.215 316 W CA 1.078 58.179 57.345 -0.407 0.000 1.236 316 W CB -0.260 28.894 29.460 -0.510 0.000 1.130 316 W HN -0.034 nan 8.180 nan 0.000 0.541 317 D N -0.005 120.452 120.400 0.096 0.000 3.133 317 D HA 0.240 4.882 4.640 0.003 0.000 0.288 317 D C 1.352 177.764 176.300 0.187 0.000 1.346 317 D CA 0.187 54.256 54.000 0.116 0.000 0.934 317 D CB 0.396 41.238 40.800 0.069 0.000 1.042 317 D HN 0.036 nan 8.370 nan 0.000 0.506 318 A N 1.166 124.122 122.820 0.227 0.000 1.917 318 A HA -0.279 4.043 4.320 0.003 0.000 0.219 318 A C 2.192 179.965 177.584 0.315 0.000 1.182 318 A CA 1.462 53.707 52.037 0.347 0.000 0.633 318 A CB -0.277 18.830 19.000 0.180 0.000 0.819 318 A HN 0.319 nan 8.150 nan 0.000 0.448 319 R N -0.420 120.190 120.500 0.184 0.000 2.070 319 R HA -0.053 4.288 4.340 0.003 0.000 0.233 319 R C 2.038 178.440 176.300 0.170 0.000 1.137 319 R CA 1.755 57.950 56.100 0.159 0.000 0.945 319 R CB -0.434 29.925 30.300 0.099 0.000 0.845 319 R HN 0.508 nan 8.270 nan 0.000 0.430 320 L N -0.334 120.965 121.223 0.126 0.000 2.141 320 L HA -0.171 4.171 4.340 0.003 0.000 0.209 320 L C 2.351 179.281 176.870 0.101 0.000 1.094 320 L CA 1.008 55.885 54.840 0.061 0.000 0.763 320 L CB -0.547 41.508 42.059 -0.007 0.000 0.908 320 L HN 0.311 nan 8.230 nan 0.000 0.437 321 Y N 1.272 121.618 120.300 0.076 0.000 2.145 321 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 321 Y C 2.548 178.535 175.900 0.144 0.000 1.145 321 Y CA 1.544 59.709 58.100 0.108 0.000 1.148 321 Y CB -0.102 38.472 38.460 0.189 0.000 0.981 321 Y HN -0.018 nan 8.280 nan 0.000 0.507 322 K N -0.462 120.093 120.400 0.258 0.000 2.103 322 K HA -0.205 4.116 4.320 0.003 0.000 0.207 322 K C 2.074 178.685 176.600 0.018 0.000 1.048 322 K CA 2.045 58.475 56.287 0.239 0.000 0.930 322 K CB -0.236 32.536 32.500 0.452 0.000 0.716 322 K HN 0.412 nan 8.250 nan 0.000 0.444 323 M N 0.080 119.613 119.600 -0.111 0.000 2.132 323 M HA -0.112 4.370 4.480 0.003 0.000 0.263 323 M C 2.470 178.561 176.300 -0.347 0.000 1.065 323 M CA 1.493 56.493 55.300 -0.499 0.000 1.122 323 M CB -0.390 32.042 32.600 -0.280 0.000 1.365 323 M HN 0.173 nan 8.290 nan 0.000 0.411 324 A N 0.139 122.807 122.820 -0.252 0.000 1.877 324 A HA -0.098 4.224 4.320 0.003 0.000 0.216 324 A C 2.289 179.779 177.584 -0.157 0.000 1.186 324 A CA 1.673 53.565 52.037 -0.241 0.000 0.620 324 A CB -0.997 17.880 19.000 -0.205 0.000 0.822 324 A HN 0.290 nan 8.150 nan 0.000 0.443 325 V N -0.183 119.598 119.914 -0.223 0.000 2.358 325 V HA -0.145 3.977 4.120 0.003 0.000 0.246 325 V C 2.791 178.857 176.094 -0.047 0.000 1.047 325 V CA 1.878 64.076 62.300 -0.171 0.000 1.035 325 V CB -1.293 30.346 31.823 -0.307 0.000 0.658 325 V HN 0.622 nan 8.190 nan 0.000 0.452 326 G N -0.981 107.790 108.800 -0.048 0.000 2.418 326 G HA2 -0.310 3.652 3.960 0.003 0.000 0.217 326 G HA3 -0.310 3.652 3.960 0.003 0.000 0.217 326 G C 1.568 176.514 174.900 0.078 0.000 1.158 326 G CA 0.947 46.055 45.100 0.013 0.000 0.771 326 G HN 0.477 nan 8.290 nan 0.000 0.545 327 F N 0.909 120.840 119.950 -0.032 0.000 2.102 327 F HA -0.035 4.493 4.527 0.003 0.000 0.298 327 F C 2.668 178.518 175.800 0.084 0.000 1.105 327 F CA 2.068 60.054 58.000 -0.024 0.000 1.239 327 F CB -0.155 38.537 39.000 -0.513 0.000 0.991 327 F HN 0.152 nan 8.300 nan 0.000 0.474 328 M N 0.018 119.754 119.600 0.227 0.000 2.088 328 M HA -0.285 4.196 4.480 0.003 0.000 0.256 328 M C 2.036 178.426 176.300 0.150 0.000 1.071 328 M CA 2.121 57.588 55.300 0.278 0.000 1.097 328 M CB -0.523 32.230 32.600 0.254 0.000 1.315 328 M HN 0.311 nan 8.290 nan 0.000 0.406 329 L N -0.361 120.900 121.223 0.063 0.000 2.291 329 L HA -0.075 4.267 4.340 0.003 0.000 0.214 329 L C 2.556 179.474 176.870 0.080 0.000 1.120 329 L CA 0.732 55.589 54.840 0.029 0.000 0.799 329 L CB -0.659 41.393 42.059 -0.011 0.000 0.925 329 L HN 0.423 nan 8.230 nan 0.000 0.446 330 A N -1.956 120.890 122.820 0.043 0.000 2.021 330 A HA -0.095 4.227 4.320 0.003 0.000 0.216 330 A C 1.179 179.004 177.584 0.402 0.000 1.163 330 A CA 0.393 52.524 52.037 0.156 0.000 0.676 330 A CB -0.366 18.533 19.000 -0.167 0.000 0.818 330 A HN 0.298 nan 8.150 nan 0.000 0.453 331 H N 0.639 119.803 119.070 0.156 0.000 2.580 331 H HA 0.215 4.772 4.556 0.003 0.000 0.322 331 H C -1.791 173.623 175.328 0.143 0.000 1.082 331 H CA -1.630 54.468 56.048 0.082 0.000 1.383 331 H CB 1.595 31.238 29.762 -0.200 0.000 1.450 331 H HN 0.082 nan 8.280 nan 0.000 0.505 332 P HA -0.153 nan 4.420 nan 0.000 0.225 332 P C 0.262 177.658 177.300 0.160 0.000 1.148 332 P CA 0.631 63.755 63.100 0.039 0.000 0.779 332 P CB -0.217 31.458 31.700 -0.041 0.000 0.780 333 Y N 2.234 122.706 120.300 0.286 0.000 2.632 333 Y HA 0.321 4.873 4.550 0.003 0.000 0.329 333 Y C 1.167 177.115 175.900 0.080 0.000 1.174 333 Y CA 1.427 59.642 58.100 0.192 0.000 1.469 333 Y CB -0.326 38.261 38.460 0.211 0.000 1.242 333 Y HN 0.319 nan 8.280 nan 0.000 0.540 334 G N 4.610 113.062 108.800 -0.580 0.000 2.795 334 G HA2 -0.273 3.689 3.960 0.003 0.000 0.664 334 G HA3 -0.273 3.689 3.960 0.003 0.000 0.664 334 G C -1.471 173.326 174.900 -0.172 0.000 1.381 334 G CA -0.441 44.383 45.100 -0.461 0.000 0.853 334 G HN 0.878 nan 8.290 nan 0.000 0.545 335 F N 2.055 121.878 119.950 -0.213 0.000 2.404 335 F HA 0.619 5.148 4.527 0.003 0.000 0.354 335 F C 1.259 176.960 175.800 -0.165 0.000 1.122 335 F CA 0.175 58.083 58.000 -0.153 0.000 1.080 335 F CB 1.379 40.322 39.000 -0.096 0.000 1.131 335 F HN 0.776 nan 8.300 nan 0.000 0.471 336 T N 4.277 118.470 114.554 -0.602 0.000 2.780 336 T HA 0.384 4.736 4.350 0.003 0.000 0.294 336 T C -0.308 174.240 174.700 -0.254 0.000 0.949 336 T CA -0.869 61.022 62.100 -0.349 0.000 1.074 336 T CB 1.234 69.928 68.868 -0.290 0.000 0.910 336 T HN 0.773 nan 8.240 nan 0.000 0.501 337 R N 2.474 122.922 120.500 -0.086 0.000 2.494 337 R HA 0.607 4.949 4.340 0.003 0.000 0.305 337 R C -1.534 174.784 176.300 0.031 0.000 0.959 337 R CA -0.751 55.334 56.100 -0.025 0.000 0.864 337 R CB 1.473 31.735 30.300 -0.064 0.000 1.159 337 R HN 0.582 nan 8.270 nan 0.000 0.446 338 V N 5.675 125.627 119.914 0.064 0.000 2.427 338 V HA 0.275 4.397 4.120 0.003 0.000 0.286 338 V C 0.261 176.422 176.094 0.113 0.000 1.034 338 V CA -0.728 61.634 62.300 0.103 0.000 0.893 338 V CB 1.477 33.398 31.823 0.163 0.000 0.982 338 V HN 0.815 nan 8.190 nan 0.000 0.452 339 M N 4.396 124.076 119.600 0.133 0.000 2.242 339 M HA 0.384 4.866 4.480 0.003 0.000 0.344 339 M C 0.010 176.347 176.300 0.062 0.000 1.140 339 M CA 0.798 56.164 55.300 0.109 0.000 1.160 339 M CB 1.185 33.870 32.600 0.142 0.000 1.491 339 M HN 0.627 nan 8.290 nan 0.000 0.459 340 S N 2.479 118.177 115.700 -0.003 0.000 2.647 340 S HA 0.777 5.249 4.470 0.003 0.000 0.300 340 S C -1.202 173.459 174.600 0.101 0.000 1.129 340 S CA -0.639 57.568 58.200 0.011 0.000 1.029 340 S CB 0.718 63.845 63.200 -0.121 0.000 1.007 340 S HN 0.816 nan 8.310 nan 0.000 0.484 341 S N 2.814 118.563 115.700 0.082 0.000 2.726 341 S HA 0.760 5.231 4.470 0.003 0.000 0.308 341 S C -1.329 173.347 174.600 0.126 0.000 1.115 341 S CA -0.749 57.492 58.200 0.069 0.000 0.965 341 S CB 0.812 63.964 63.200 -0.081 0.000 1.145 341 S HN 0.745 nan 8.310 nan 0.000 0.532 342 Y N -0.709 119.658 120.300 0.110 0.000 2.468 342 Y HA 0.715 5.267 4.550 0.003 0.000 0.342 342 Y C -0.166 175.702 175.900 -0.053 0.000 1.021 342 Y CA -1.353 56.677 58.100 -0.116 0.000 1.079 342 Y CB 0.738 38.965 38.460 -0.388 0.000 1.226 342 Y HN 0.537 nan 8.280 nan 0.000 0.460 343 R N 2.925 123.419 120.500 -0.010 0.000 2.347 343 R HA 0.300 4.642 4.340 0.003 0.000 0.304 343 R C -1.442 175.106 176.300 0.412 0.000 1.072 343 R CA -0.324 55.802 56.100 0.042 0.000 0.980 343 R CB 0.426 30.651 30.300 -0.125 0.000 0.986 343 R HN 0.951 nan 8.270 nan 0.000 0.448 344 W N 4.748 126.272 121.300 0.374 0.000 2.820 344 W HA 0.530 5.192 4.660 0.003 0.000 0.350 344 W C -2.335 174.367 176.519 0.305 0.000 1.116 344 W CA -2.590 54.926 57.345 0.285 0.000 1.146 344 W CB 0.426 30.044 29.460 0.264 0.000 1.433 344 W HN 0.390 nan 8.180 nan 0.000 0.561 345 P HA 0.029 nan 4.420 nan 0.000 0.235 345 P C -0.195 177.099 177.300 -0.010 0.000 1.765 345 P CA -0.010 63.139 63.100 0.081 0.000 1.034 345 P CB -0.056 31.700 31.700 0.094 0.000 1.984 346 R N 2.305 122.594 120.500 -0.352 0.000 2.538 346 R HA 0.066 4.408 4.340 0.003 0.000 0.282 346 R C -1.081 175.026 176.300 -0.322 0.000 1.009 346 R CA 0.250 56.044 56.100 -0.511 0.000 1.063 346 R CB -0.051 29.545 30.300 -1.173 0.000 0.945 346 R HN 0.269 nan 8.270 nan 0.000 0.414 347 Y N 5.540 125.559 120.300 -0.469 0.000 2.298 347 Y HA 0.287 4.839 4.550 0.003 0.000 0.322 347 Y C -1.756 173.945 175.900 -0.332 0.000 1.138 347 Y CA -1.049 56.888 58.100 -0.272 0.000 1.127 347 Y CB 0.663 39.073 38.460 -0.084 0.000 1.178 347 Y HN 0.483 nan 8.280 nan 0.000 0.428 348 F N 3.738 123.590 119.950 -0.162 0.000 2.379 348 F HA 0.577 5.106 4.527 0.003 0.000 0.332 348 F C 0.144 175.903 175.800 -0.069 0.000 1.096 348 F CA -0.438 57.529 58.000 -0.055 0.000 1.105 348 F CB 1.568 40.514 39.000 -0.090 0.000 1.189 348 F HN 0.458 nan 8.300 nan 0.000 0.515 349 E N 1.317 121.671 120.200 0.256 0.000 2.307 349 E HA 0.153 4.504 4.350 0.003 0.000 0.280 349 E C -0.839 175.862 176.600 0.167 0.000 0.900 349 E CA -0.727 55.794 56.400 0.201 0.000 0.790 349 E CB 0.835 30.698 29.700 0.271 0.000 1.261 349 E HN 0.566 nan 8.360 nan 0.000 0.405 350 N N 3.506 122.274 118.700 0.114 0.000 2.745 350 N HA -0.281 4.460 4.740 0.003 0.000 0.271 350 N C 0.608 176.177 175.510 0.099 0.000 0.960 350 N CA 2.068 55.169 53.050 0.084 0.000 0.833 350 N CB -0.994 37.533 38.487 0.067 0.000 0.919 350 N HN 0.956 nan 8.380 nan 0.000 0.566 351 G N -1.172 107.700 108.800 0.119 0.000 2.217 351 G HA2 -0.305 3.656 3.960 0.003 0.000 0.246 351 G HA3 -0.305 3.656 3.960 0.003 0.000 0.246 351 G C 0.074 175.133 174.900 0.266 0.000 0.990 351 G CA 0.555 45.728 45.100 0.122 0.000 0.627 351 G HN 0.583 nan 8.290 nan 0.000 0.522 352 K N 1.223 121.802 120.400 0.299 0.000 2.156 352 K HA 0.400 4.721 4.320 0.003 0.000 0.271 352 K C -1.061 175.734 176.600 0.325 0.000 0.995 352 K CA -0.620 55.858 56.287 0.318 0.000 0.890 352 K CB 1.258 33.890 32.500 0.221 0.000 1.073 352 K HN 0.119 nan 8.250 nan 0.000 0.454 353 D N 3.337 123.857 120.400 0.200 0.000 2.359 353 D HA -0.006 4.636 4.640 0.003 0.000 0.250 353 D C 1.226 177.618 176.300 0.153 0.000 1.264 353 D CA -0.219 53.693 54.000 -0.146 0.000 0.911 353 D CB 0.644 41.330 40.800 -0.190 0.000 1.056 353 D HN 0.287 nan 8.370 nan 0.000 0.499 354 V N 1.893 121.923 119.914 0.194 0.000 2.970 354 V HA 0.003 4.124 4.120 0.003 0.000 0.260 354 V C 0.845 177.183 176.094 0.406 0.000 1.100 354 V CA 0.840 63.325 62.300 0.309 0.000 1.122 354 V CB -0.429 31.564 31.823 0.283 0.000 0.721 354 V HN 0.339 nan 8.190 nan 0.000 0.483 355 N N 1.850 120.694 118.700 0.239 0.000 2.320 355 N HA 0.069 4.810 4.740 0.003 0.000 0.237 355 N C 0.855 176.326 175.510 -0.065 0.000 1.129 355 N CA 0.774 53.827 53.050 0.004 0.000 0.854 355 N CB 0.190 38.724 38.487 0.079 0.000 1.083 355 N HN 0.822 nan 8.380 nan 0.000 0.504 356 D N -0.547 119.958 120.400 0.174 0.000 2.348 356 D HA -0.137 4.505 4.640 0.003 0.000 0.216 356 D C 1.654 178.140 176.300 0.310 0.000 0.970 356 D CA 0.266 54.363 54.000 0.162 0.000 0.889 356 D CB -0.477 40.559 40.800 0.393 0.000 0.912 356 D HN 0.471 nan 8.370 nan 0.000 0.524 357 W N 0.982 122.543 121.300 0.434 0.000 2.658 357 W HA 0.249 4.911 4.660 0.003 0.000 0.263 357 W C -0.176 176.478 176.519 0.224 0.000 1.274 357 W CA -0.544 57.076 57.345 0.458 0.000 1.343 357 W CB -0.805 28.917 29.460 0.436 0.000 1.106 357 W HN -0.302 nan 8.180 nan 0.000 0.615 358 V N 3.220 122.687 119.914 -0.746 0.000 2.617 358 V HA 0.186 4.308 4.120 0.003 0.000 0.304 358 V C 1.455 177.538 176.094 -0.019 0.000 1.040 358 V CA 0.818 62.641 62.300 -0.794 0.000 1.149 358 V CB -0.084 31.266 31.823 -0.789 0.000 0.914 358 V HN 0.165 nan 8.190 nan 0.000 0.487 359 G N 6.370 115.151 108.800 -0.031 0.000 2.553 359 G HA2 0.451 4.412 3.960 0.003 0.000 0.278 359 G HA3 0.451 4.412 3.960 0.003 0.000 0.278 359 G C -2.374 172.188 174.900 -0.563 0.000 1.349 359 G CA -0.934 44.121 45.100 -0.075 0.000 1.037 359 G HN 0.633 nan 8.290 nan 0.000 0.508 360 P HA 0.216 nan 4.420 nan 0.000 0.273 360 P C -2.663 174.116 177.300 -0.870 0.000 1.250 360 P CA -1.152 61.062 63.100 -1.477 0.000 0.793 360 P CB -0.104 31.085 31.700 -0.852 0.000 1.011 361 P HA 0.077 nan 4.420 nan 0.000 0.264 361 P C -0.445 176.652 177.300 -0.338 0.000 1.183 361 P CA 0.663 63.424 63.100 -0.566 0.000 0.763 361 P CB -0.191 31.066 31.700 -0.739 0.000 0.807 362 N N -0.184 118.406 118.700 -0.184 0.000 2.710 362 N HA 0.351 5.093 4.740 0.003 0.000 0.257 362 N C -1.869 173.629 175.510 -0.020 0.000 1.327 362 N CA -0.886 52.114 53.050 -0.083 0.000 0.861 362 N CB 1.342 39.796 38.487 -0.056 0.000 1.532 362 N HN 0.012 nan 8.380 nan 0.000 0.499 363 D N 1.040 121.444 120.400 0.005 0.000 2.460 363 D HA 0.275 4.917 4.640 0.003 0.000 0.232 363 D C -0.393 175.948 176.300 0.069 0.000 1.079 363 D CA -0.114 53.900 54.000 0.024 0.000 0.864 363 D CB 0.493 41.297 40.800 0.007 0.000 1.048 363 D HN 0.621 nan 8.370 nan 0.000 0.523 364 N N 1.887 120.652 118.700 0.109 0.000 2.727 364 N HA -0.221 4.521 4.740 0.003 0.000 0.249 364 N C 1.123 176.831 175.510 0.330 0.000 1.048 364 N CA 1.343 54.514 53.050 0.201 0.000 0.714 364 N CB -1.065 37.486 38.487 0.106 0.000 0.959 364 N HN 0.879 nan 8.380 nan 0.000 0.544 365 G N -3.216 105.773 108.800 0.314 0.000 2.195 365 G HA2 -0.309 3.653 3.960 0.003 0.000 0.246 365 G HA3 -0.309 3.653 3.960 0.003 0.000 0.246 365 G C -0.010 174.869 174.900 -0.035 0.000 0.984 365 G CA 0.129 45.257 45.100 0.047 0.000 0.633 365 G HN 0.520 nan 8.290 nan 0.000 0.525 366 V N 3.006 122.925 119.914 0.008 0.000 2.389 366 V HA 0.398 4.520 4.120 0.003 0.000 0.264 366 V C 1.141 177.209 176.094 -0.044 0.000 1.049 366 V CA 0.293 62.577 62.300 -0.026 0.000 0.932 366 V CB 0.846 32.665 31.823 -0.006 0.000 1.011 366 V HN 0.346 nan 8.190 nan 0.000 0.475 367 T N 6.406 120.917 114.554 -0.073 0.000 2.866 367 T HA 0.009 4.361 4.350 0.003 0.000 0.293 367 T C 0.421 175.117 174.700 -0.007 0.000 1.005 367 T CA 0.295 62.360 62.100 -0.058 0.000 1.162 367 T CB -0.083 68.746 68.868 -0.065 0.000 0.968 367 T HN 0.575 nan 8.240 nan 0.000 0.530 368 K N 3.295 123.715 120.400 0.033 0.000 2.326 368 K HA 0.097 4.419 4.320 0.003 0.000 0.275 368 K C 1.045 177.733 176.600 0.147 0.000 1.018 368 K CA -0.412 55.923 56.287 0.079 0.000 0.962 368 K CB 0.645 33.178 32.500 0.056 0.000 0.953 368 K HN 0.723 nan 8.250 nan 0.000 0.475 369 E N 0.857 121.070 120.200 0.022 0.000 2.422 369 E HA 0.019 4.371 4.350 0.003 0.000 0.260 369 E C -0.735 175.776 176.600 -0.148 0.000 1.108 369 E CA -0.599 55.740 56.400 -0.102 0.000 0.943 369 E CB 0.529 30.177 29.700 -0.087 0.000 0.961 369 E HN 0.074 nan 8.360 nan 0.000 0.443 370 V N 2.911 122.513 119.914 -0.521 0.000 2.368 370 V HA 0.149 4.271 4.120 0.003 0.000 0.266 370 V C 0.385 176.294 176.094 -0.309 0.000 1.045 370 V CA -0.271 61.597 62.300 -0.720 0.000 0.899 370 V CB 0.390 31.343 31.823 -1.450 0.000 1.006 370 V HN 0.821 nan 8.190 nan 0.000 0.470 371 T N 3.235 117.714 114.554 -0.126 0.000 2.922 371 T HA 0.777 5.128 4.350 0.003 0.000 0.285 371 T C -0.536 174.135 174.700 -0.048 0.000 1.005 371 T CA -0.580 61.483 62.100 -0.062 0.000 1.061 371 T CB 1.549 70.410 68.868 -0.012 0.000 1.007 371 T HN 0.263 nan 8.240 nan 0.000 0.502 372 I N 2.904 123.456 120.570 -0.030 0.000 2.410 372 I HA 0.303 4.474 4.170 0.003 0.000 0.286 372 I C 0.233 176.352 176.117 0.003 0.000 1.009 372 I CA -0.828 60.463 61.300 -0.014 0.000 1.111 372 I CB 1.439 39.431 38.000 -0.013 0.000 1.262 372 I HN 0.599 nan 8.210 nan 0.000 0.443 373 N N 7.392 126.099 118.700 0.011 0.000 2.326 373 N HA 0.116 4.857 4.740 0.003 0.000 0.239 373 N C -1.558 173.964 175.510 0.020 0.000 1.301 373 N CA -1.158 51.902 53.050 0.016 0.000 0.909 373 N CB 0.268 38.767 38.487 0.021 0.000 1.156 373 N HN 0.270 nan 8.380 nan 0.000 0.462 374 P HA -0.139 nan 4.420 nan 0.000 0.215 374 P C 0.450 177.767 177.300 0.028 0.000 1.157 374 P CA 1.402 64.515 63.100 0.022 0.000 0.874 374 P CB 0.033 31.743 31.700 0.017 0.000 0.790 375 D N -1.398 119.018 120.400 0.026 0.000 2.338 375 D HA -0.057 4.584 4.640 0.003 0.000 0.239 375 D C 0.502 176.830 176.300 0.046 0.000 1.095 375 D CA 1.210 55.229 54.000 0.032 0.000 0.888 375 D CB -1.382 39.431 40.800 0.021 0.000 0.899 375 D HN 0.290 nan 8.370 nan 0.000 0.525 376 T N -4.142 110.439 114.554 0.045 0.000 5.888 376 T HA -0.269 4.083 4.350 0.003 0.000 0.275 376 T C 0.468 175.179 174.700 0.019 0.000 2.123 376 T CA 1.410 63.537 62.100 0.046 0.000 3.523 376 T CB -3.086 65.844 68.868 0.103 0.000 1.240 376 T HN 0.564 nan 8.240 nan 0.000 1.133 377 T N -0.960 113.616 114.554 0.037 0.000 2.788 377 T HA 0.610 4.962 4.350 0.003 0.000 0.287 377 T C 0.914 175.635 174.700 0.036 0.000 1.007 377 T CA -0.284 61.849 62.100 0.055 0.000 1.005 377 T CB 1.094 70.005 68.868 0.071 0.000 1.012 377 T HN 0.607 nan 8.240 nan 0.000 0.530 378 c N 0.961 119.600 118.600 0.064 0.000 2.366 378 c HA 0.835 5.407 4.570 0.003 0.000 0.345 378 c C 1.425 175.564 174.090 0.082 0.000 1.209 378 c CA -0.418 55.950 56.329 0.065 0.000 2.050 378 c CB 0.515 43.090 42.510 0.109 0.000 2.359 378 c HN 1.164 nan 8.230 nan 0.000 0.527 379 G N 0.587 109.431 108.800 0.073 0.000 2.702 379 G HA2 0.424 4.385 3.960 0.003 0.000 0.254 379 G HA3 0.424 4.385 3.960 0.003 0.000 0.254 379 G C 0.065 175.034 174.900 0.114 0.000 1.380 379 G CA -0.178 44.961 45.100 0.066 0.000 1.042 379 G HN 0.761 nan 8.290 nan 0.000 0.557 380 N N 0.245 118.972 118.700 0.045 0.000 2.725 380 N HA -0.150 4.591 4.740 0.003 0.000 0.249 380 N C 0.009 175.381 175.510 -0.230 0.000 1.103 380 N CA 1.254 54.294 53.050 -0.017 0.000 0.707 380 N CB -0.633 37.919 38.487 0.108 0.000 1.043 380 N HN 0.657 nan 8.380 nan 0.000 0.553 381 D N -3.671 116.634 120.400 -0.159 0.000 3.059 381 D HA -0.240 4.402 4.640 0.003 0.000 0.220 381 D C -0.438 175.691 176.300 -0.285 0.000 1.169 381 D CA 1.051 54.922 54.000 -0.215 0.000 0.902 381 D CB -1.434 39.229 40.800 -0.229 0.000 1.116 381 D HN 0.551 nan 8.370 nan 0.000 0.417 382 W N 0.257 121.512 121.300 -0.075 0.000 2.345 382 W HA 0.336 4.997 4.660 0.003 0.000 0.308 382 W C 1.695 178.177 176.519 -0.062 0.000 1.273 382 W CA -0.933 56.375 57.345 -0.063 0.000 1.243 382 W CB 0.703 30.065 29.460 -0.164 0.000 1.260 382 W HN -0.267 nan 8.180 nan 0.000 0.509 383 V N 2.584 122.536 119.914 0.064 0.000 2.591 383 V HA -0.222 3.899 4.120 0.003 0.000 0.249 383 V C 1.249 177.373 176.094 0.049 0.000 1.053 383 V CA 0.514 62.753 62.300 -0.102 0.000 1.068 383 V CB -0.801 30.640 31.823 -0.638 0.000 0.689 383 V HN 0.872 nan 8.190 nan 0.000 0.462 384 c N 1.335 120.013 118.600 0.130 0.000 3.727 384 c HA -0.165 4.407 4.570 0.003 0.000 0.293 384 c C 1.690 175.630 174.090 -0.251 0.000 1.339 384 c CA 0.539 56.939 56.329 0.118 0.000 2.150 384 c CB -2.488 40.082 42.510 0.099 0.000 1.383 384 c HN 0.681 nan 8.230 nan 0.000 0.614 385 E N 0.483 120.408 120.200 -0.458 0.000 2.160 385 E HA -0.193 4.158 4.350 0.003 0.000 0.195 385 E C 1.969 178.312 176.600 -0.428 0.000 0.991 385 E CA 1.709 57.485 56.400 -1.039 0.000 0.810 385 E CB -0.175 29.101 29.700 -0.707 0.000 0.742 385 E HN 0.973 nan 8.360 nan 0.000 0.466 386 H N -0.025 118.940 119.070 -0.176 0.000 2.543 386 H HA 0.078 4.636 4.556 0.003 0.000 0.286 386 H C 1.396 176.840 175.328 0.193 0.000 1.037 386 H CA 1.007 57.096 56.048 0.069 0.000 1.250 386 H CB -0.029 29.692 29.762 -0.067 0.000 1.373 386 H HN 0.075 nan 8.280 nan 0.000 0.580 387 R N -0.724 119.477 120.500 -0.498 0.000 2.312 387 R HA 0.058 4.400 4.340 0.003 0.000 0.205 387 R C -0.166 176.263 176.300 0.215 0.000 0.904 387 R CA -0.432 55.528 56.100 -0.233 0.000 1.052 387 R CB 0.273 30.256 30.300 -0.527 0.000 1.014 387 R HN 0.099 nan 8.270 nan 0.000 0.503 388 W N 1.976 123.298 121.300 0.036 0.000 2.322 388 W HA 0.071 4.733 4.660 0.003 0.000 0.328 388 W C 1.536 178.124 176.519 0.116 0.000 1.395 388 W CA -0.760 56.635 57.345 0.084 0.000 1.267 388 W CB -0.029 29.502 29.460 0.119 0.000 1.259 388 W HN 0.104 nan 8.180 nan 0.000 0.560 389 R N 1.879 122.553 120.500 0.290 0.000 2.103 389 R HA -0.295 4.047 4.340 0.003 0.000 0.242 389 R C 1.616 178.027 176.300 0.185 0.000 1.142 389 R CA 2.352 58.572 56.100 0.200 0.000 0.960 389 R CB 0.074 30.442 30.300 0.112 0.000 0.858 389 R HN 0.502 nan 8.270 nan 0.000 0.439 390 Q N 0.024 119.940 119.800 0.195 0.000 2.119 390 Q HA -0.071 4.271 4.340 0.003 0.000 0.201 390 Q C 2.002 178.140 176.000 0.229 0.000 0.972 390 Q CA 1.638 57.539 55.803 0.164 0.000 0.847 390 Q CB -0.020 28.834 28.738 0.192 0.000 0.903 390 Q HN 0.447 nan 8.270 nan 0.000 0.433 391 I N -0.277 120.467 120.570 0.290 0.000 2.296 391 I HA -0.159 4.013 4.170 0.003 0.000 0.242 391 I C 2.507 178.742 176.117 0.197 0.000 1.087 391 I CA 0.544 61.984 61.300 0.233 0.000 1.393 391 I CB -0.247 37.893 38.000 0.234 0.000 1.093 391 I HN 0.136 nan 8.210 nan 0.000 0.421 392 R N 1.407 122.066 120.500 0.264 0.000 2.117 392 R HA -0.219 4.123 4.340 0.003 0.000 0.243 392 R C 1.729 178.099 176.300 0.117 0.000 1.143 392 R CA 1.914 58.172 56.100 0.264 0.000 0.968 392 R CB -0.432 30.096 30.300 0.379 0.000 0.863 392 R HN 0.362 nan 8.270 nan 0.000 0.444 393 N N -0.128 118.650 118.700 0.130 0.000 2.354 393 N HA -0.064 4.677 4.740 0.003 0.000 0.179 393 N C 1.597 177.176 175.510 0.116 0.000 1.021 393 N CA 0.879 53.999 53.050 0.117 0.000 0.887 393 N CB -0.107 38.456 38.487 0.126 0.000 0.974 393 N HN 0.176 nan 8.380 nan 0.000 0.437 394 M N 0.116 119.768 119.600 0.086 0.000 2.254 394 M HA 0.019 4.501 4.480 0.003 0.000 0.265 394 M C 1.878 178.187 176.300 0.015 0.000 1.066 394 M CA 0.489 55.818 55.300 0.048 0.000 1.123 394 M CB -0.741 31.876 32.600 0.029 0.000 1.388 394 M HN -0.113 nan 8.290 nan 0.000 0.425 395 V N 0.766 120.641 119.914 -0.065 0.000 2.343 395 V HA -0.268 3.854 4.120 0.003 0.000 0.247 395 V C 2.244 178.221 176.094 -0.195 0.000 1.051 395 V CA 1.770 63.938 62.300 -0.220 0.000 1.036 395 V CB -0.834 30.666 31.823 -0.539 0.000 0.654 395 V HN 0.578 nan 8.190 nan 0.000 0.451 396 N N -0.761 117.859 118.700 -0.133 0.000 2.300 396 N HA -0.152 4.590 4.740 0.003 0.000 0.179 396 N C 1.966 177.362 175.510 -0.190 0.000 1.016 396 N CA 0.978 53.944 53.050 -0.140 0.000 0.876 396 N CB -0.038 38.394 38.487 -0.091 0.000 0.979 396 N HN 0.452 nan 8.380 nan 0.000 0.432 397 F N 2.599 122.367 119.950 -0.303 0.000 2.095 397 F HA -0.146 4.383 4.527 0.003 0.000 0.298 397 F C 2.640 178.306 175.800 -0.223 0.000 1.104 397 F CA 1.434 59.225 58.000 -0.349 0.000 1.232 397 F CB -0.397 38.536 39.000 -0.112 0.000 0.987 397 F HN -0.081 nan 8.300 nan 0.000 0.475 398 R N 0.435 121.040 120.500 0.175 0.000 2.091 398 R HA -0.210 4.132 4.340 0.003 0.000 0.238 398 R C 2.041 178.294 176.300 -0.078 0.000 1.136 398 R CA 2.139 58.276 56.100 0.061 0.000 0.959 398 R CB -0.557 29.733 30.300 -0.015 0.000 0.856 398 R HN 0.493 nan 8.270 nan 0.000 0.437 399 N N -0.672 117.951 118.700 -0.128 0.000 2.069 399 N HA -0.166 4.576 4.740 0.003 0.000 0.191 399 N C 1.714 177.130 175.510 -0.156 0.000 1.031 399 N CA 1.451 54.419 53.050 -0.136 0.000 0.852 399 N CB -0.036 38.369 38.487 -0.135 0.000 1.018 399 N HN 0.006 nan 8.380 nan 0.000 0.423 400 V N 1.026 120.794 119.914 -0.244 0.000 2.515 400 V HA -0.119 4.003 4.120 0.003 0.000 0.250 400 V C 1.981 177.939 176.094 -0.227 0.000 1.058 400 V CA 1.390 63.535 62.300 -0.259 0.000 1.064 400 V CB -0.247 31.317 31.823 -0.433 0.000 0.675 400 V HN 0.374 nan 8.190 nan 0.000 0.461 401 V N -2.040 117.712 119.914 -0.271 0.000 3.647 401 V HA 0.257 4.379 4.120 0.003 0.000 0.279 401 V C 0.622 176.662 176.094 -0.090 0.000 1.314 401 V CA -0.206 61.972 62.300 -0.204 0.000 1.125 401 V CB -0.325 31.319 31.823 -0.299 0.000 0.907 401 V HN 0.474 nan 8.190 nan 0.000 0.434 402 D N 1.677 122.028 120.400 -0.082 0.000 2.531 402 D HA 0.353 4.995 4.640 0.003 0.000 0.239 402 D C 1.514 177.798 176.300 -0.026 0.000 1.144 402 D CA 2.083 56.055 54.000 -0.046 0.000 0.869 402 D CB 0.409 41.176 40.800 -0.054 0.000 1.160 402 D HN 0.663 nan 8.370 nan 0.000 0.484 403 G N 2.888 111.683 108.800 -0.009 0.000 2.199 403 G HA2 -0.260 3.702 3.960 0.003 0.000 0.254 403 G HA3 -0.260 3.702 3.960 0.003 0.000 0.254 403 G C 0.200 175.109 174.900 0.015 0.000 0.982 403 G CA 0.189 45.291 45.100 0.002 0.000 0.632 403 G HN 0.598 nan 8.290 nan 0.000 0.529 404 Q N 1.284 121.095 119.800 0.018 0.000 2.293 404 Q HA 0.421 4.762 4.340 0.003 0.000 0.251 404 Q C -2.181 173.863 176.000 0.074 0.000 0.930 404 Q CA -1.489 54.337 55.803 0.038 0.000 0.893 404 Q CB 1.549 30.303 28.738 0.026 0.000 1.215 404 Q HN 0.391 nan 8.270 nan 0.000 0.425 405 P HA 0.089 nan 4.420 nan 0.000 0.279 405 P C -0.480 176.939 177.300 0.199 0.000 1.239 405 P CA -0.481 62.695 63.100 0.128 0.000 0.789 405 P CB 0.403 32.168 31.700 0.108 0.000 0.933 406 F N 3.629 123.595 119.950 0.027 0.000 2.593 406 F HA 0.154 4.683 4.527 0.003 0.000 0.393 406 F C 0.466 176.345 175.800 0.132 0.000 1.037 406 F CA 1.430 59.459 58.000 0.047 0.000 1.195 406 F CB -0.025 38.897 39.000 -0.129 0.000 1.034 406 F HN 0.468 nan 8.300 nan 0.000 0.552 407 T N 1.988 116.479 114.554 -0.106 0.000 2.731 407 T HA 0.284 4.635 4.350 0.003 0.000 0.300 407 T C -0.224 174.496 174.700 0.033 0.000 1.283 407 T CA -1.043 61.051 62.100 -0.011 0.000 1.005 407 T CB 1.364 70.283 68.868 0.084 0.000 1.420 407 T HN 0.536 nan 8.240 nan 0.000 0.503 408 N N 0.361 119.138 118.700 0.128 0.000 2.710 408 N HA -0.133 4.609 4.740 0.003 0.000 0.249 408 N C -0.362 175.325 175.510 0.295 0.000 1.059 408 N CA 0.719 53.900 53.050 0.219 0.000 0.720 408 N CB -0.820 37.817 38.487 0.250 0.000 0.983 408 N HN 0.736 nan 8.380 nan 0.000 0.544 409 W N 1.020 122.339 121.300 0.031 0.000 2.223 409 W HA 0.220 4.882 4.660 0.003 0.000 0.334 409 W C -0.327 176.331 176.519 0.232 0.000 1.334 409 W CA 0.076 57.471 57.345 0.084 0.000 1.246 409 W CB 0.172 29.626 29.460 -0.011 0.000 1.184 409 W HN 0.211 nan 8.180 nan 0.000 0.563 410 Y N 5.538 125.441 120.300 -0.662 0.000 2.477 410 Y HA 0.397 4.949 4.550 0.003 0.000 0.347 410 Y C -1.342 174.111 175.900 -0.745 0.000 0.981 410 Y CA -0.819 57.024 58.100 -0.427 0.000 1.033 410 Y CB 1.427 39.831 38.460 -0.093 0.000 1.245 410 Y HN 0.534 nan 8.280 nan 0.000 0.455 411 D N 1.625 121.236 120.400 -1.314 0.000 2.599 411 D HA 0.211 4.853 4.640 0.003 0.000 0.252 411 D C -0.970 174.708 176.300 -1.037 0.000 1.232 411 D CA -0.823 52.589 54.000 -0.980 0.000 0.819 411 D CB 1.032 41.714 40.800 -0.197 0.000 1.401 411 D HN 0.435 nan 8.370 nan 0.000 0.429 412 N N 0.466 118.861 118.700 -0.509 0.000 2.235 412 N HA 0.181 4.923 4.740 0.003 0.000 0.209 412 N C 1.312 176.783 175.510 -0.064 0.000 1.122 412 N CA 0.301 53.236 53.050 -0.192 0.000 0.845 412 N CB 0.496 38.962 38.487 -0.035 0.000 1.004 412 N HN 1.032 nan 8.380 nan 0.000 0.499 413 G N -1.214 107.542 108.800 -0.074 0.000 2.179 413 G HA2 -0.308 3.654 3.960 0.003 0.000 0.260 413 G HA3 -0.308 3.654 3.960 0.003 0.000 0.260 413 G C 0.314 175.204 174.900 -0.017 0.000 0.977 413 G CA 0.668 45.768 45.100 -0.000 0.000 0.641 413 G HN 0.666 nan 8.290 nan 0.000 0.533 414 S N -1.133 114.535 115.700 -0.053 0.000 3.894 414 S HA 0.459 4.930 4.470 0.003 0.000 0.189 414 S C 0.738 175.231 174.600 -0.179 0.000 1.096 414 S CA 0.532 58.684 58.200 -0.081 0.000 1.481 414 S CB 0.282 63.522 63.200 0.066 0.000 1.321 414 S HN 0.203 nan 8.310 nan 0.000 0.828 415 N N 1.356 119.913 118.700 -0.237 0.000 2.291 415 N HA 0.272 5.014 4.740 0.003 0.000 0.244 415 N C -1.187 174.140 175.510 -0.305 0.000 1.216 415 N CA 0.064 52.951 53.050 -0.271 0.000 0.879 415 N CB 1.029 39.349 38.487 -0.278 0.000 1.167 415 N HN 0.461 nan 8.380 nan 0.000 0.515 416 Q N 1.569 121.145 119.800 -0.374 0.000 2.394 416 Q HA 0.412 4.754 4.340 0.003 0.000 0.259 416 Q C -0.344 175.464 176.000 -0.319 0.000 1.021 416 Q CA -0.502 54.974 55.803 -0.545 0.000 0.805 416 Q CB 2.289 30.330 28.738 -1.162 0.000 1.226 416 Q HN 0.064 nan 8.270 nan 0.000 0.476 417 V N -1.112 118.775 119.914 -0.046 0.000 3.102 417 V HA 1.046 5.168 4.120 0.003 0.000 0.312 417 V C -1.335 174.807 176.094 0.081 0.000 1.135 417 V CA -0.837 61.401 62.300 -0.104 0.000 1.022 417 V CB 2.030 33.676 31.823 -0.294 0.000 1.056 417 V HN 0.710 nan 8.190 nan 0.000 0.436 418 A N 2.198 124.900 122.820 -0.197 0.000 2.604 418 A HA 1.036 5.357 4.320 0.003 0.000 0.295 418 A C -1.164 176.244 177.584 -0.293 0.000 1.067 418 A CA -0.253 51.585 52.037 -0.333 0.000 0.683 418 A CB 1.715 20.505 19.000 -0.350 0.000 1.281 418 A HN 2.377 nan 8.150 nan 0.000 0.407 419 F N -1.053 118.565 119.950 -0.553 0.000 2.741 419 F HA 0.832 5.361 4.527 0.003 0.000 0.311 419 F C -0.019 175.622 175.800 -0.265 0.000 1.149 419 F CA -0.379 57.467 58.000 -0.257 0.000 0.930 419 F CB 0.839 39.814 39.000 -0.041 0.000 1.312 419 F HN 1.039 nan 8.300 nan 0.000 0.450 420 G N 0.480 109.449 108.800 0.282 0.000 2.568 420 G HA2 0.697 4.659 3.960 0.003 0.000 0.313 420 G HA3 0.697 4.659 3.960 0.003 0.000 0.313 420 G C -1.555 173.544 174.900 0.332 0.000 1.227 420 G CA -1.290 44.023 45.100 0.355 0.000 0.979 420 G HN 0.597 nan 8.290 nan 0.000 0.486 421 R N 0.452 121.098 120.500 0.243 0.000 2.412 421 R HA 0.442 4.783 4.340 0.003 0.000 0.304 421 R C 0.954 177.312 176.300 0.095 0.000 1.066 421 R CA 0.048 56.261 56.100 0.187 0.000 0.923 421 R CB 0.604 31.000 30.300 0.158 0.000 1.156 421 R HN 1.124 nan 8.270 nan 0.000 0.513 422 G N 4.032 112.891 108.800 0.099 0.000 2.684 422 G HA2 -0.460 3.502 3.960 0.003 0.000 0.342 422 G HA3 -0.460 3.502 3.960 0.003 0.000 0.342 422 G C 0.444 175.373 174.900 0.049 0.000 1.316 422 G CA 0.999 46.138 45.100 0.065 0.000 0.994 422 G HN 0.821 nan 8.290 nan 0.000 0.541 423 N N -0.200 118.515 118.700 0.026 0.000 2.238 423 N HA 0.292 5.033 4.740 0.003 0.000 0.222 423 N C 1.525 177.038 175.510 0.005 0.000 1.133 423 N CA -0.137 52.922 53.050 0.015 0.000 0.854 423 N CB 0.333 38.830 38.487 0.016 0.000 1.041 423 N HN 0.483 nan 8.380 nan 0.000 0.510 424 R N -0.137 120.353 120.500 -0.017 0.000 2.335 424 R HA 0.261 4.602 4.340 0.003 0.000 0.210 424 R C 0.204 176.433 176.300 -0.118 0.000 0.892 424 R CA 0.263 56.333 56.100 -0.050 0.000 1.048 424 R CB 1.315 31.565 30.300 -0.083 0.000 1.067 424 R HN 0.254 nan 8.270 nan 0.000 0.524 425 G N 0.389 109.120 108.800 -0.116 0.000 2.601 425 G HA2 0.476 4.437 3.960 0.003 0.000 0.291 425 G HA3 0.476 4.437 3.960 0.003 0.000 0.291 425 G C -2.135 172.860 174.900 0.158 0.000 1.456 425 G CA -0.457 44.550 45.100 -0.155 0.000 0.804 425 G HN 0.005 nan 8.290 nan 0.000 0.499 426 F N 0.279 120.280 119.950 0.085 0.000 2.628 426 F HA 0.812 5.341 4.527 0.003 0.000 0.309 426 F C -1.151 174.619 175.800 -0.051 0.000 1.108 426 F CA -0.993 57.001 58.000 -0.010 0.000 0.971 426 F CB 2.032 40.972 39.000 -0.099 0.000 1.279 426 F HN 0.550 nan 8.300 nan 0.000 0.441 427 I N 4.993 125.025 120.570 -0.896 0.000 2.769 427 I HA 0.779 4.950 4.170 0.003 0.000 0.298 427 I C -1.835 173.584 176.117 -1.164 0.000 1.128 427 I CA -0.800 59.957 61.300 -0.906 0.000 1.031 427 I CB 2.129 39.577 38.000 -0.921 0.000 1.235 427 I HN 0.381 nan 8.210 nan 0.000 0.423 428 V N 6.471 125.806 119.914 -0.963 0.000 2.686 428 V HA 0.519 4.641 4.120 0.003 0.000 0.306 428 V C -1.234 174.542 176.094 -0.529 0.000 1.065 428 V CA -0.506 61.356 62.300 -0.730 0.000 0.894 428 V CB 1.834 33.086 31.823 -0.951 0.000 1.004 428 V HN 0.478 nan 8.190 nan 0.000 0.424 429 F N 2.526 122.474 119.950 -0.004 0.000 2.529 429 F HA 0.560 5.088 4.527 0.003 0.000 0.320 429 F C 0.127 176.023 175.800 0.160 0.000 1.118 429 F CA -0.608 57.434 58.000 0.070 0.000 0.915 429 F CB 2.027 41.011 39.000 -0.027 0.000 1.161 429 F HN 0.462 nan 8.300 nan 0.000 0.445 430 N N 2.110 120.989 118.700 0.297 0.000 2.626 430 N HA 0.182 4.923 4.740 0.003 0.000 0.242 430 N C -0.584 174.918 175.510 -0.013 0.000 1.005 430 N CA -0.195 52.929 53.050 0.123 0.000 0.905 430 N CB 0.369 38.965 38.487 0.181 0.000 1.128 430 N HN 0.502 nan 8.380 nan 0.000 0.512 431 N N 1.827 120.456 118.700 -0.119 0.000 2.273 431 N HA 0.138 4.879 4.740 0.003 0.000 0.231 431 N C -1.027 174.323 175.510 -0.268 0.000 1.134 431 N CA -0.145 52.809 53.050 -0.159 0.000 0.856 431 N CB 0.245 38.633 38.487 -0.166 0.000 1.068 431 N HN 0.513 nan 8.380 nan 0.000 0.510 432 D N -0.465 119.669 120.400 -0.443 0.000 2.340 432 D HA 0.130 4.772 4.640 0.003 0.000 0.251 432 D C -0.080 175.906 176.300 -0.524 0.000 1.080 432 D CA -0.165 53.398 54.000 -0.729 0.000 0.971 432 D CB 0.944 40.750 40.800 -1.657 0.000 1.137 432 D HN 0.074 nan 8.370 nan 0.000 0.475 433 D N 1.013 121.213 120.400 -0.333 0.000 2.504 433 D HA 0.121 4.763 4.640 0.003 0.000 0.243 433 D C 0.035 176.503 176.300 0.280 0.000 1.203 433 D CA 0.052 54.071 54.000 0.033 0.000 0.847 433 D CB -0.224 40.678 40.800 0.169 0.000 0.973 433 D HN 0.340 nan 8.370 nan 0.000 0.490 434 W N -1.717 119.598 121.300 0.024 0.000 2.988 434 W HA 0.431 5.093 4.660 0.003 0.000 0.355 434 W C -0.563 175.994 176.519 0.064 0.000 1.233 434 W CA -1.038 56.330 57.345 0.038 0.000 1.176 434 W CB -0.078 29.399 29.460 0.030 0.000 1.477 434 W HN -0.431 nan 8.180 nan 0.000 0.582 435 T N 2.627 117.358 114.554 0.295 0.000 2.918 435 T HA 0.217 4.569 4.350 0.003 0.000 0.302 435 T C -1.170 173.689 174.700 0.266 0.000 1.045 435 T CA 0.165 62.389 62.100 0.208 0.000 1.114 435 T CB 0.339 69.331 68.868 0.207 0.000 0.965 435 T HN 0.320 nan 8.240 nan 0.000 0.540 436 F N 3.354 123.319 119.950 0.024 0.000 2.334 436 F HA 0.541 5.069 4.527 0.003 0.000 0.367 436 F C 0.011 175.831 175.800 0.034 0.000 1.115 436 F CA -1.558 56.455 58.000 0.021 0.000 1.116 436 F CB 0.445 39.420 39.000 -0.041 0.000 1.230 436 F HN 0.421 nan 8.300 nan 0.000 0.484 437 S N 7.620 123.541 115.700 0.368 0.000 2.775 437 S HA 0.772 5.244 4.470 0.003 0.000 0.277 437 S C -1.928 172.740 174.600 0.113 0.000 1.156 437 S CA -0.410 57.867 58.200 0.127 0.000 1.081 437 S CB 0.442 63.775 63.200 0.222 0.000 1.054 437 S HN 0.660 nan 8.310 nan 0.000 0.482 438 L N 3.791 124.898 121.223 -0.194 0.000 2.643 438 L HA 0.530 4.872 4.340 0.003 0.000 0.256 438 L C -0.688 176.063 176.870 -0.198 0.000 0.931 438 L CA 0.075 54.870 54.840 -0.075 0.000 0.895 438 L CB 2.134 44.209 42.059 0.028 0.000 1.430 438 L HN 0.553 nan 8.230 nan 0.000 0.419 439 T N 4.962 119.531 114.554 0.024 0.000 2.743 439 T HA 0.702 5.054 4.350 0.003 0.000 0.293 439 T C -0.407 174.292 174.700 -0.002 0.000 0.945 439 T CA -0.028 62.105 62.100 0.057 0.000 1.030 439 T CB 0.128 69.077 68.868 0.136 0.000 0.912 439 T HN 0.389 nan 8.240 nan 0.000 0.483 440 L N 2.665 123.901 121.223 0.022 0.000 2.354 440 L HA 0.524 4.866 4.340 0.003 0.000 0.264 440 L C -0.074 176.731 176.870 -0.109 0.000 1.008 440 L CA -1.331 53.491 54.840 -0.031 0.000 0.819 440 L CB 2.076 44.136 42.059 0.000 0.000 1.339 440 L HN 0.387 nan 8.230 nan 0.000 0.420 441 Q N 0.590 120.314 119.800 -0.128 0.000 2.286 441 Q HA 0.124 4.466 4.340 0.003 0.000 0.267 441 Q C 0.604 176.297 176.000 -0.512 0.000 1.028 441 Q CA 0.390 56.074 55.803 -0.199 0.000 0.901 441 Q CB 1.204 29.902 28.738 -0.067 0.000 1.183 441 Q HN 0.711 nan 8.270 nan 0.000 0.392 442 T N 0.246 114.406 114.554 -0.656 0.000 3.015 442 T HA 0.282 4.634 4.350 0.003 0.000 0.250 442 T C 1.285 175.714 174.700 -0.451 0.000 1.057 442 T CA 0.430 61.851 62.100 -1.132 0.000 1.066 442 T CB -0.008 68.333 68.868 -0.879 0.000 0.959 442 T HN 0.993 nan 8.240 nan 0.000 0.488 443 G N 1.430 110.092 108.800 -0.230 0.000 2.179 443 G HA2 -0.201 3.761 3.960 0.003 0.000 0.260 443 G HA3 -0.201 3.761 3.960 0.003 0.000 0.260 443 G C -0.061 174.796 174.900 -0.072 0.000 0.977 443 G CA 0.377 45.425 45.100 -0.087 0.000 0.641 443 G HN 0.655 nan 8.290 nan 0.000 0.533 444 L N 0.753 121.902 121.223 -0.124 0.000 2.375 444 L HA 0.527 4.868 4.340 0.003 0.000 0.268 444 L C -1.776 175.098 176.870 0.005 0.000 1.058 444 L CA -2.434 52.362 54.840 -0.074 0.000 0.803 444 L CB 0.895 42.816 42.059 -0.229 0.000 1.212 444 L HN -0.157 nan 8.230 nan 0.000 0.451 445 P HA 0.035 nan 4.420 nan 0.000 0.267 445 P C -0.676 176.721 177.300 0.161 0.000 1.200 445 P CA -0.241 62.920 63.100 0.102 0.000 0.772 445 P CB 0.496 32.257 31.700 0.102 0.000 0.855 446 A N 2.284 125.157 122.820 0.089 0.000 2.511 446 A HA 0.543 4.865 4.320 0.003 0.000 0.242 446 A C 0.785 178.410 177.584 0.069 0.000 1.069 446 A CA 1.080 53.169 52.037 0.087 0.000 0.763 446 A CB -0.726 18.298 19.000 0.039 0.000 1.001 446 A HN 0.743 nan 8.150 nan 0.000 0.498 447 G N -0.015 108.834 108.800 0.082 0.000 2.313 447 G HA2 0.466 4.428 3.960 0.003 0.000 0.296 447 G HA3 0.466 4.428 3.960 0.003 0.000 0.296 447 G C -0.856 173.994 174.900 -0.083 0.000 1.356 447 G CA -0.287 44.764 45.100 -0.081 0.000 0.833 447 G HN 0.838 nan 8.290 nan 0.000 0.552 448 T N 0.942 115.349 114.554 -0.245 0.000 2.749 448 T HA 0.611 4.962 4.350 0.003 0.000 0.287 448 T C -1.222 173.235 174.700 -0.405 0.000 0.970 448 T CA 0.207 62.107 62.100 -0.333 0.000 0.980 448 T CB 0.595 69.283 68.868 -0.299 0.000 0.924 448 T HN 0.338 nan 8.240 nan 0.000 0.456 449 Y N 0.808 120.920 120.300 -0.313 0.000 2.393 449 Y HA 0.386 4.938 4.550 0.003 0.000 0.341 449 Y C 0.512 176.269 175.900 -0.239 0.000 0.988 449 Y CA -1.083 56.877 58.100 -0.233 0.000 1.078 449 Y CB 0.994 39.346 38.460 -0.180 0.000 1.203 449 Y HN 0.607 nan 8.280 nan 0.000 0.453 450 c N 2.159 120.718 118.600 -0.069 0.000 2.637 450 c HA 0.093 4.665 4.570 0.003 0.000 0.418 450 c C 0.499 174.555 174.090 -0.057 0.000 1.319 450 c CA -0.714 55.565 56.329 -0.083 0.000 1.949 450 c CB -0.507 41.949 42.510 -0.089 0.000 2.639 450 c HN 0.768 nan 8.230 nan 0.000 0.594 451 D N 1.651 122.013 120.400 -0.062 0.000 2.346 451 D HA 0.139 4.780 4.640 0.003 0.000 0.260 451 D C 1.004 177.263 176.300 -0.067 0.000 1.252 451 D CA -0.231 53.732 54.000 -0.061 0.000 0.895 451 D CB 0.839 41.593 40.800 -0.077 0.000 1.097 451 D HN 0.461 nan 8.370 nan 0.000 0.489 452 V N 2.743 122.631 119.914 -0.043 0.000 3.573 452 V HA -0.001 4.120 4.120 0.003 0.000 0.270 452 V C 1.407 177.470 176.094 -0.051 0.000 1.221 452 V CA 0.337 62.633 62.300 -0.006 0.000 1.163 452 V CB -0.663 31.224 31.823 0.106 0.000 0.847 452 V HN 0.498 nan 8.190 nan 0.000 0.468 453 I N 2.198 122.673 120.570 -0.158 0.000 2.364 453 I HA -0.022 4.150 4.170 0.003 0.000 0.241 453 I C 2.807 178.805 176.117 -0.198 0.000 1.082 453 I CA 1.951 63.083 61.300 -0.280 0.000 1.401 453 I CB -1.267 36.338 38.000 -0.657 0.000 1.126 453 I HN 0.576 nan 8.210 nan 0.000 0.429 454 S N -0.124 115.470 115.700 -0.177 0.000 2.461 454 S HA 0.210 4.682 4.470 0.003 0.000 0.228 454 S C 1.073 175.632 174.600 -0.070 0.000 1.005 454 S CA 0.511 58.641 58.200 -0.116 0.000 0.942 454 S CB -0.230 62.909 63.200 -0.103 0.000 0.776 454 S HN 0.466 nan 8.310 nan 0.000 0.514 455 G N -0.377 108.388 108.800 -0.060 0.000 2.731 455 G HA2 0.552 4.514 3.960 0.003 0.000 0.309 455 G HA3 0.552 4.514 3.960 0.003 0.000 0.309 455 G C -2.304 172.584 174.900 -0.019 0.000 1.273 455 G CA -0.617 44.463 45.100 -0.034 0.000 0.798 455 G HN 0.167 nan 8.290 nan 0.000 0.509 456 D N -0.103 120.287 120.400 -0.015 0.000 2.756 456 D HA 0.293 4.935 4.640 0.003 0.000 0.226 456 D C -0.935 175.351 176.300 -0.023 0.000 1.186 456 D CA -0.542 53.455 54.000 -0.005 0.000 0.845 456 D CB 2.919 43.726 40.800 0.011 0.000 1.610 456 D HN 0.373 nan 8.370 nan 0.000 0.465 457 K N 2.234 122.617 120.400 -0.028 0.000 2.312 457 K HA 0.336 4.658 4.320 0.003 0.000 0.287 457 K C -0.683 175.903 176.600 -0.024 0.000 1.062 457 K CA -0.172 56.091 56.287 -0.041 0.000 0.934 457 K CB 0.454 32.920 32.500 -0.057 0.000 1.027 457 K HN 0.366 nan 8.250 nan 0.000 0.478 458 I N 3.961 124.515 120.570 -0.026 0.000 2.468 458 I HA 0.090 4.262 4.170 0.003 0.000 0.285 458 I C -0.692 175.411 176.117 -0.023 0.000 1.039 458 I CA -1.055 60.234 61.300 -0.018 0.000 1.074 458 I CB 1.326 39.319 38.000 -0.010 0.000 1.228 458 I HN 0.741 nan 8.210 nan 0.000 0.436 459 N N 5.194 123.881 118.700 -0.023 0.000 2.724 459 N HA -0.204 4.538 4.740 0.003 0.000 0.293 459 N C 1.102 176.594 175.510 -0.030 0.000 1.090 459 N CA 1.585 54.620 53.050 -0.025 0.000 0.793 459 N CB -0.587 37.890 38.487 -0.017 0.000 0.958 459 N HN 1.137 nan 8.380 nan 0.000 0.575 460 G N -0.823 107.952 108.800 -0.041 0.000 2.217 460 G HA2 -0.351 3.610 3.960 0.003 0.000 0.246 460 G HA3 -0.351 3.610 3.960 0.003 0.000 0.246 460 G C 0.159 175.029 174.900 -0.049 0.000 0.990 460 G CA 0.440 45.512 45.100 -0.046 0.000 0.627 460 G HN 0.800 nan 8.290 nan 0.000 0.522 461 N N -1.920 116.753 118.700 -0.046 0.000 3.102 461 N HA 0.688 5.430 4.740 0.003 0.000 0.299 461 N C -0.963 174.517 175.510 -0.051 0.000 1.482 461 N CA -0.263 52.760 53.050 -0.046 0.000 0.785 461 N CB 1.667 40.135 38.487 -0.031 0.000 1.680 461 N HN 0.228 nan 8.380 nan 0.000 0.594 462 c N 0.282 118.853 118.600 -0.049 0.000 2.455 462 c HA 0.398 4.969 4.570 0.003 0.000 0.320 462 c C 1.556 175.625 174.090 -0.035 0.000 1.226 462 c CA -0.549 55.750 56.329 -0.051 0.000 1.569 462 c CB 0.919 43.387 42.510 -0.069 0.000 2.200 462 c HN 0.887 nan 8.230 nan 0.000 0.491 463 T N -1.043 113.494 114.554 -0.029 0.000 3.100 463 T HA 0.296 4.648 4.350 0.003 0.000 0.253 463 T C 0.822 175.507 174.700 -0.026 0.000 1.118 463 T CA 0.754 62.841 62.100 -0.022 0.000 1.058 463 T CB 0.133 68.992 68.868 -0.014 0.000 0.953 463 T HN 0.890 nan 8.240 nan 0.000 0.515 464 G N 0.830 109.608 108.800 -0.035 0.000 3.234 464 G HA2 0.661 4.622 3.960 0.003 0.000 0.159 464 G HA3 0.661 4.622 3.960 0.003 0.000 0.159 464 G C -0.632 174.243 174.900 -0.042 0.000 1.175 464 G CA -1.264 43.812 45.100 -0.040 0.000 0.900 464 G HN 0.400 nan 8.290 nan 0.000 0.621 465 I N 1.060 121.600 120.570 -0.050 0.000 2.754 465 I HA 0.165 4.337 4.170 0.003 0.000 0.285 465 I C 0.156 176.229 176.117 -0.074 0.000 1.166 465 I CA 0.475 61.747 61.300 -0.048 0.000 1.417 465 I CB 0.788 38.757 38.000 -0.051 0.000 1.382 465 I HN 0.116 nan 8.210 nan 0.000 0.588 466 K N 6.161 126.510 120.400 -0.085 0.000 2.270 466 K HA 0.579 4.901 4.320 0.003 0.000 0.255 466 K C -1.104 175.324 176.600 -0.287 0.000 0.936 466 K CA -0.837 55.321 56.287 -0.216 0.000 0.809 466 K CB 2.288 34.629 32.500 -0.264 0.000 1.131 466 K HN 0.311 nan 8.250 nan 0.000 0.427 467 I N 2.950 123.296 120.570 -0.373 0.000 2.441 467 I HA 0.267 4.439 4.170 0.003 0.000 0.295 467 I C -0.724 175.125 176.117 -0.446 0.000 0.994 467 I CA -0.887 60.205 61.300 -0.346 0.000 1.144 467 I CB 1.063 38.895 38.000 -0.280 0.000 1.314 467 I HN 0.532 nan 8.210 nan 0.000 0.445 468 Y N 4.815 125.040 120.300 -0.124 0.000 2.478 468 Y HA 0.385 4.937 4.550 0.003 0.000 0.329 468 Y C 0.211 176.069 175.900 -0.070 0.000 0.967 468 Y CA -0.780 57.284 58.100 -0.060 0.000 1.255 468 Y CB 1.425 39.841 38.460 -0.073 0.000 1.103 468 Y HN 0.171 nan 8.280 nan 0.000 0.497 469 V N 3.320 123.284 119.914 0.084 0.000 2.432 469 V HA 0.215 4.337 4.120 0.003 0.000 0.271 469 V C 0.435 176.565 176.094 0.059 0.000 1.046 469 V CA -0.310 62.013 62.300 0.038 0.000 0.945 469 V CB 0.964 32.817 31.823 0.049 0.000 0.992 469 V HN 0.751 nan 8.190 nan 0.000 0.471 470 S N 2.690 118.402 115.700 0.020 0.000 2.655 470 S HA 0.134 4.606 4.470 0.003 0.000 0.265 470 S C 1.128 175.734 174.600 0.010 0.000 1.240 470 S CA -0.609 57.601 58.200 0.016 0.000 0.986 470 S CB 0.587 63.787 63.200 -0.000 0.000 0.985 470 S HN 0.831 nan 8.310 nan 0.000 0.562 471 D N 1.396 121.800 120.400 0.007 0.000 2.263 471 D HA -0.126 4.516 4.640 0.003 0.000 0.208 471 D C 0.911 177.210 176.300 -0.001 0.000 0.971 471 D CA 0.994 54.996 54.000 0.005 0.000 0.867 471 D CB -0.222 40.579 40.800 0.002 0.000 0.929 471 D HN 0.606 nan 8.370 nan 0.000 0.492 472 D N -0.850 119.545 120.400 -0.007 0.000 2.328 472 D HA 0.102 4.743 4.640 0.003 0.000 0.221 472 D C 1.530 177.814 176.300 -0.027 0.000 1.072 472 D CA 0.558 54.551 54.000 -0.012 0.000 0.850 472 D CB 0.054 40.849 40.800 -0.009 0.000 0.922 472 D HN 0.196 nan 8.370 nan 0.000 0.516 473 G N 0.247 109.025 108.800 -0.035 0.000 2.179 473 G HA2 -0.311 3.651 3.960 0.003 0.000 0.260 473 G HA3 -0.311 3.651 3.960 0.003 0.000 0.260 473 G C 0.227 175.058 174.900 -0.116 0.000 0.977 473 G CA 0.199 45.255 45.100 -0.072 0.000 0.641 473 G HN 0.463 nan 8.290 nan 0.000 0.533 474 K N 0.618 120.970 120.400 -0.080 0.000 2.185 474 K HA 0.698 5.019 4.320 0.003 0.000 0.271 474 K C 0.173 176.723 176.600 -0.083 0.000 1.013 474 K CA 0.362 56.598 56.287 -0.084 0.000 0.943 474 K CB 1.537 34.012 32.500 -0.041 0.000 0.998 474 K HN 0.815 nan 8.250 nan 0.000 0.468 475 A N 1.733 124.495 122.820 -0.096 0.000 2.574 475 A HA 0.279 4.601 4.320 0.003 0.000 0.297 475 A C -1.826 175.616 177.584 -0.237 0.000 1.062 475 A CA -0.734 51.193 52.037 -0.182 0.000 0.686 475 A CB 0.952 19.757 19.000 -0.325 0.000 1.285 475 A HN 0.838 nan 8.150 nan 0.000 0.403 476 H N 0.333 119.192 119.070 -0.350 0.000 2.548 476 H HA 0.683 5.241 4.556 0.003 0.000 0.331 476 H C -1.509 173.488 175.328 -0.551 0.000 1.093 476 H CA 0.181 56.058 56.048 -0.284 0.000 1.367 476 H CB 0.377 30.044 29.762 -0.158 0.000 1.455 476 H HN 0.415 nan 8.280 nan 0.000 0.519 477 F N 2.303 121.805 119.950 -0.747 0.000 2.529 477 F HA 0.332 4.861 4.527 0.003 0.000 0.320 477 F C -0.154 175.278 175.800 -0.614 0.000 1.118 477 F CA -0.684 56.989 58.000 -0.545 0.000 0.915 477 F CB 2.121 40.787 39.000 -0.557 0.000 1.161 477 F HN 0.414 nan 8.300 nan 0.000 0.445 478 S N 4.825 120.444 115.700 -0.136 0.000 2.733 478 S HA 0.705 5.176 4.470 0.003 0.000 0.307 478 S C -1.017 173.583 174.600 0.001 0.000 1.127 478 S CA -0.362 57.815 58.200 -0.039 0.000 1.097 478 S CB 0.063 63.319 63.200 0.093 0.000 1.003 478 S HN 0.511 nan 8.310 nan 0.000 0.477 479 I N 3.641 124.222 120.570 0.017 0.000 2.411 479 I HA 0.313 4.485 4.170 0.003 0.000 0.284 479 I C 0.423 176.594 176.117 0.091 0.000 1.012 479 I CA -0.593 60.736 61.300 0.049 0.000 1.119 479 I CB 1.877 39.906 38.000 0.049 0.000 1.261 479 I HN 0.528 nan 8.210 nan 0.000 0.448 480 S N 4.693 120.435 115.700 0.070 0.000 2.572 480 S HA 0.028 4.500 4.470 0.003 0.000 0.279 480 S C 1.487 176.120 174.600 0.056 0.000 1.341 480 S CA -0.457 57.786 58.200 0.072 0.000 1.043 480 S CB 0.501 63.737 63.200 0.059 0.000 0.887 480 S HN 0.769 nan 8.310 nan 0.000 0.516 481 N N 2.503 121.230 118.700 0.044 0.000 2.520 481 N HA -0.101 4.641 4.740 0.003 0.000 0.185 481 N C 1.021 176.547 175.510 0.027 0.000 1.068 481 N CA 1.023 54.080 53.050 0.012 0.000 0.911 481 N CB -0.441 38.039 38.487 -0.011 0.000 0.961 481 N HN 0.552 nan 8.380 nan 0.000 0.446 482 S N -1.245 114.479 115.700 0.040 0.000 2.572 482 S HA 0.515 4.987 4.470 0.003 0.000 0.228 482 S C 0.698 175.318 174.600 0.033 0.000 0.963 482 S CA -0.579 57.643 58.200 0.036 0.000 0.939 482 S CB -0.074 63.150 63.200 0.038 0.000 0.804 482 S HN 0.479 nan 8.310 nan 0.000 0.480 483 A N 1.597 124.438 122.820 0.035 0.000 2.511 483 A HA 0.247 4.568 4.320 0.003 0.000 0.242 483 A C 1.216 178.820 177.584 0.033 0.000 1.069 483 A CA -0.197 51.858 52.037 0.029 0.000 0.763 483 A CB 0.071 19.088 19.000 0.029 0.000 1.001 483 A HN 0.514 nan 8.150 nan 0.000 0.498 484 E N 0.578 120.789 120.200 0.019 0.000 2.106 484 E HA -0.114 4.237 4.350 0.003 0.000 0.192 484 E C -0.485 176.143 176.600 0.046 0.000 0.984 484 E CA 0.990 57.404 56.400 0.022 0.000 0.806 484 E CB 0.150 29.849 29.700 -0.001 0.000 0.750 484 E HN 0.671 nan 8.360 nan 0.000 0.458 485 D N 0.697 121.114 120.400 0.029 0.000 2.446 485 D HA 0.127 4.769 4.640 0.003 0.000 0.251 485 D C -2.291 174.047 176.300 0.064 0.000 1.137 485 D CA -1.443 52.593 54.000 0.062 0.000 0.890 485 D CB 1.526 42.259 40.800 -0.111 0.000 1.071 485 D HN 0.039 nan 8.370 nan 0.000 0.528 486 P HA 0.167 nan 4.420 nan 0.000 0.214 486 P C -0.879 176.591 177.300 0.282 0.000 1.807 486 P CA -0.318 62.885 63.100 0.172 0.000 0.921 486 P CB -0.778 31.007 31.700 0.141 0.000 1.835 487 F N -1.122 118.771 119.950 -0.095 0.000 2.693 487 F HA 0.670 5.199 4.527 0.003 0.000 0.309 487 F C -1.903 173.739 175.800 -0.263 0.000 1.129 487 F CA -1.890 55.950 58.000 -0.267 0.000 0.948 487 F CB 0.825 39.545 39.000 -0.468 0.000 1.315 487 F HN -0.276 nan 8.300 nan 0.000 0.447 488 I N 2.085 122.450 120.570 -0.341 0.000 2.619 488 I HA 0.802 4.974 4.170 0.003 0.000 0.292 488 I C -0.959 174.988 176.117 -0.282 0.000 1.100 488 I CA -1.134 59.992 61.300 -0.290 0.000 1.043 488 I CB 2.185 40.142 38.000 -0.071 0.000 1.239 488 I HN 1.043 nan 8.210 nan 0.000 0.420 489 A N 7.266 129.975 122.820 -0.186 0.000 2.398 489 A HA 0.923 5.245 4.320 0.003 0.000 0.301 489 A C -0.951 176.697 177.584 0.108 0.000 1.041 489 A CA -0.465 51.522 52.037 -0.084 0.000 0.711 489 A CB 1.332 20.215 19.000 -0.194 0.000 1.240 489 A HN 0.711 nan 8.150 nan 0.000 0.420 490 I N -0.101 120.605 120.570 0.226 0.000 2.969 490 I HA 0.963 5.134 4.170 0.003 0.000 0.307 490 I C -0.643 175.573 176.117 0.165 0.000 1.149 490 I CA -1.001 60.365 61.300 0.110 0.000 1.008 490 I CB 2.477 40.457 38.000 -0.032 0.000 1.232 490 I HN 0.981 nan 8.210 nan 0.000 0.435 491 H N 2.153 121.279 119.070 0.092 0.000 2.918 491 H HA 0.716 5.274 4.556 0.003 0.000 0.303 491 H C 0.238 175.652 175.328 0.143 0.000 1.380 491 H CA -0.358 55.671 56.048 -0.032 0.000 1.134 491 H CB 1.045 30.659 29.762 -0.247 0.000 1.842 491 H HN 0.648 nan 8.280 nan 0.000 0.533 492 A N 0.013 122.998 122.820 0.276 0.000 1.940 492 A HA -0.177 4.145 4.320 0.003 0.000 0.219 492 A C 1.540 179.223 177.584 0.165 0.000 1.176 492 A CA 1.977 54.150 52.037 0.227 0.000 0.631 492 A CB -0.838 18.232 19.000 0.115 0.000 0.814 492 A HN 0.785 nan 8.150 nan 0.000 0.446 493 E N -0.219 120.160 120.200 0.297 0.000 2.489 493 E HA -0.010 4.341 4.350 0.003 0.000 0.193 493 E C 1.482 178.076 176.600 -0.010 0.000 1.057 493 E CA 0.545 57.046 56.400 0.169 0.000 0.866 493 E CB 0.058 29.901 29.700 0.237 0.000 0.916 493 E HN 0.735 nan 8.360 nan 0.000 0.500 494 S N 0.219 115.744 115.700 -0.292 0.000 2.556 494 S HA 0.090 4.562 4.470 0.003 0.000 0.216 494 S C 0.646 175.134 174.600 -0.186 0.000 0.970 494 S CA -0.386 57.637 58.200 -0.295 0.000 0.912 494 S CB 0.123 63.025 63.200 -0.496 0.000 0.790 494 S HN -0.042 nan 8.310 nan 0.000 0.504 495 K N 1.868 122.122 120.400 -0.243 0.000 2.322 495 K HA 0.323 4.644 4.320 0.003 0.000 0.283 495 K C -0.107 176.287 176.600 -0.343 0.000 1.042 495 K CA -0.424 55.528 56.287 -0.558 0.000 0.958 495 K CB 0.476 32.531 32.500 -0.741 0.000 0.984 495 K HN 0.344 nan 8.250 nan 0.000 0.473 496 L N 0.000 121.021 121.223 -0.337 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.712 54.840 -0.213 0.000 0.813 496 L CB 0.000 41.952 42.059 -0.179 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502