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 1lrt_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKYYNEPCHT FNEYLLIPGL STVDcIPSNV NLSTPLVKFQ KGQQSEINLK DATA SEQUENCE IPLVSAIMQS VSGEKMAIAL AREGGISFIF GSQSIESQAA MVHAVKNFKX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXR YLVGAGINTR DFRERVPALV DATA SEQUENCE EAGADVLCID SSDGFSEWQK ITIGWIRDKY GDKVKVGAGN IVDGEGFRYL DATA SEQUENCE ADAGADFIKI GIGGGSICIT REQKGIGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RARNWXXXXX XXXXXXXXXE GVDSYVPYAG KLKDNVEASL DATA SEQUENCE NKVKSTMcNC GALTIPQLQS KAKITLVSSV SIVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.474 177.584 -0.183 0.000 1.274 2 A CA 0.000 51.955 52.037 -0.136 0.000 0.836 2 A CB 0.000 18.853 19.000 -0.245 0.000 0.831 3 K N 0.575 120.772 120.400 -0.339 0.000 2.221 3 K HA 0.701 5.022 4.320 0.000 0.000 0.258 3 K C -1.740 174.531 176.600 -0.549 0.000 0.944 3 K CA -0.322 55.780 56.287 -0.308 0.000 0.823 3 K CB 0.956 33.308 32.500 -0.247 0.000 1.113 3 K HN 0.616 nan 8.250 nan 0.000 0.431 4 Y N 1.400 121.570 120.300 -0.217 0.000 2.621 4 Y HA 0.396 4.947 4.550 0.000 0.000 0.334 4 Y C -0.809 174.860 175.900 -0.385 0.000 1.074 4 Y CA -0.723 57.280 58.100 -0.162 0.000 1.149 4 Y CB 1.220 39.657 38.460 -0.039 0.000 1.302 4 Y HN 0.403 nan 8.280 nan 0.000 0.501 5 Y N 0.036 120.439 120.300 0.172 0.000 2.429 5 Y HA 0.296 4.846 4.550 0.001 0.000 0.342 5 Y C 0.808 176.757 175.900 0.081 0.000 1.004 5 Y CA -1.188 56.969 58.100 0.093 0.000 1.075 5 Y CB 1.049 39.541 38.460 0.053 0.000 1.214 5 Y HN 0.561 nan 8.280 nan 0.000 0.455 6 N N 1.434 120.240 118.700 0.177 0.000 2.635 6 N HA -0.110 4.630 4.740 0.000 0.000 0.191 6 N C -0.210 175.371 175.510 0.118 0.000 1.155 6 N CA 0.838 53.958 53.050 0.117 0.000 0.927 6 N CB 0.271 38.810 38.487 0.086 0.000 0.976 6 N HN 0.764 nan 8.380 nan 0.000 0.448 7 E N -0.278 120.011 120.200 0.148 0.000 2.388 7 E HA 0.265 4.616 4.350 0.000 0.000 0.280 7 E C -2.689 173.942 176.600 0.051 0.000 1.019 7 E CA -1.417 55.045 56.400 0.103 0.000 0.806 7 E CB 2.033 31.808 29.700 0.124 0.000 1.246 7 E HN -0.119 nan 8.360 nan 0.000 0.443 8 P HA 0.185 nan 4.420 nan 0.000 0.274 8 P C -0.054 177.022 177.300 -0.373 0.000 1.231 8 P CA -0.490 62.511 63.100 -0.164 0.000 0.790 8 P CB 0.373 31.969 31.700 -0.174 0.000 0.951 9 C N 1.560 120.657 119.300 -0.338 0.000 2.595 9 C HA 0.585 5.045 4.460 0.000 0.000 0.384 9 C C 0.235 174.924 174.990 -0.503 0.000 1.289 9 C CA -0.488 58.334 59.018 -0.327 0.000 2.372 9 C CB -0.926 26.686 27.740 -0.213 0.000 2.593 9 C HN 0.626 nan 8.230 nan 0.000 0.639 10 H N -0.970 118.099 119.070 -0.001 0.000 2.865 10 H HA 0.697 5.253 4.556 0.000 0.000 0.372 10 H C 0.341 175.668 175.328 -0.002 0.000 1.173 10 H CA -0.028 56.036 56.048 0.027 0.000 1.147 10 H CB 1.528 31.350 29.762 0.100 0.000 1.805 10 H HN 0.945 nan 8.280 nan 0.000 0.553 11 T N -1.842 112.786 114.554 0.124 0.000 2.936 11 T HA 0.258 4.608 4.350 0.000 0.000 0.282 11 T C 0.936 175.681 174.700 0.075 0.000 1.003 11 T CA -0.728 61.344 62.100 -0.045 0.000 1.005 11 T CB 0.578 69.423 68.868 -0.039 0.000 1.097 11 T HN 0.509 nan 8.240 nan 0.000 0.532 12 F N 0.510 120.420 119.950 -0.066 0.000 2.202 12 F HA -0.076 4.451 4.527 0.000 0.000 0.301 12 F C 2.546 178.328 175.800 -0.031 0.000 1.082 12 F CA 1.093 58.983 58.000 -0.182 0.000 1.313 12 F CB -0.426 38.134 39.000 -0.733 0.000 1.024 12 F HN 0.641 nan 8.300 nan 0.000 0.495 13 N N -0.006 118.798 118.700 0.173 0.000 2.573 13 N HA -0.137 4.604 4.740 0.000 0.000 0.187 13 N C 0.830 176.508 175.510 0.281 0.000 1.107 13 N CA 0.393 53.653 53.050 0.351 0.000 0.918 13 N CB -0.080 38.596 38.487 0.315 0.000 0.966 13 N HN 0.432 nan 8.380 nan 0.000 0.448 14 E N -0.690 119.631 120.200 0.202 0.000 2.463 14 E HA 0.045 4.395 4.350 0.000 0.000 0.193 14 E C -0.801 175.655 176.600 -0.239 0.000 1.041 14 E CA 0.080 56.454 56.400 -0.042 0.000 0.879 14 E CB 0.423 30.019 29.700 -0.173 0.000 0.997 14 E HN 0.321 nan 8.360 nan 0.000 0.478 15 Y N -0.019 120.367 120.300 0.142 0.000 2.536 15 Y HA 0.537 5.087 4.550 0.001 0.000 0.347 15 Y C -0.136 175.860 175.900 0.159 0.000 1.000 15 Y CA -0.891 57.280 58.100 0.118 0.000 1.051 15 Y CB 1.590 40.123 38.460 0.122 0.000 1.259 15 Y HN -0.186 nan 8.280 nan 0.000 0.468 16 L N 2.561 123.934 121.223 0.251 0.000 2.393 16 L HA 0.560 4.900 4.340 0.000 0.000 0.260 16 L C -1.308 175.634 176.870 0.120 0.000 1.002 16 L CA -0.984 53.937 54.840 0.135 0.000 0.818 16 L CB 2.590 44.672 42.059 0.037 0.000 1.369 16 L HN 0.451 nan 8.230 nan 0.000 0.412 17 L N 2.538 123.804 121.223 0.071 0.000 2.309 17 L HA 0.522 4.862 4.340 0.000 0.000 0.282 17 L C -0.530 176.354 176.870 0.024 0.000 1.036 17 L CA -0.407 54.465 54.840 0.053 0.000 0.806 17 L CB 1.843 43.929 42.059 0.045 0.000 1.220 17 L HN 0.387 nan 8.230 nan 0.000 0.429 18 I N 4.143 124.728 120.570 0.024 0.000 2.336 18 I HA 0.295 4.465 4.170 0.000 0.000 0.292 18 I C -1.993 174.129 176.117 0.007 0.000 0.991 18 I CA -1.909 59.398 61.300 0.011 0.000 1.227 18 I CB 1.601 39.610 38.000 0.014 0.000 1.366 18 I HN 0.310 nan 8.210 nan 0.000 0.466 19 P HA 0.051 nan 4.420 nan 0.000 0.267 19 P C 0.029 177.330 177.300 0.002 0.000 1.201 19 P CA 0.026 63.126 63.100 -0.001 0.000 0.775 19 P CB 0.615 32.311 31.700 -0.006 0.000 0.854 20 G N 0.941 109.742 108.800 0.002 0.000 3.175 20 G HA2 0.499 4.460 3.960 0.000 0.000 0.255 20 G HA3 0.499 4.460 3.960 0.000 0.000 0.255 20 G C -1.294 173.606 174.900 0.001 0.000 1.352 20 G CA -0.634 44.468 45.100 0.003 0.000 1.037 20 G HN 0.510 nan 8.290 nan 0.000 0.556 21 L N 1.131 122.355 121.223 0.001 0.000 2.369 21 L HA 0.478 4.818 4.340 0.000 0.000 0.279 21 L C 0.238 177.108 176.870 -0.001 0.000 1.108 21 L CA -0.177 54.663 54.840 0.000 0.000 0.852 21 L CB 0.534 42.593 42.059 0.001 0.000 1.169 21 L HN 0.181 nan 8.230 nan 0.000 0.452 22 S N 3.399 119.098 115.700 -0.002 0.000 2.411 22 S HA 0.384 4.854 4.470 0.000 0.000 0.294 22 S C 0.202 174.801 174.600 -0.003 0.000 1.115 22 S CA -0.473 57.726 58.200 -0.003 0.000 1.071 22 S CB 0.287 63.484 63.200 -0.004 0.000 0.967 22 S HN 0.823 nan 8.310 nan 0.000 0.488 23 T N -0.417 114.135 114.554 -0.002 0.000 2.882 23 T HA 0.259 4.610 4.350 0.000 0.000 0.287 23 T C 1.812 176.510 174.700 -0.003 0.000 1.014 23 T CA -0.622 61.477 62.100 -0.002 0.000 1.049 23 T CB 0.790 69.657 68.868 -0.002 0.000 1.001 23 T HN 0.390 nan 8.240 nan 0.000 0.525 24 V N -0.463 119.449 119.914 -0.003 0.000 2.469 24 V HA -0.153 3.967 4.120 0.000 0.000 0.251 24 V C 2.011 178.102 176.094 -0.004 0.000 1.064 24 V CA 1.921 64.219 62.300 -0.004 0.000 1.066 24 V CB -1.216 30.605 31.823 -0.003 0.000 0.667 24 V HN 0.967 nan 8.190 nan 0.000 0.461 25 D N -0.517 119.880 120.400 -0.004 0.000 2.363 25 D HA -0.051 4.589 4.640 0.000 0.000 0.220 25 D C 1.061 177.358 176.300 -0.004 0.000 0.994 25 D CA 0.410 54.408 54.000 -0.004 0.000 0.890 25 D CB -0.982 39.816 40.800 -0.004 0.000 0.906 25 D HN 0.512 nan 8.370 nan 0.000 0.530 26 c N 2.626 121.223 118.600 -0.004 0.000 2.305 26 c HA 0.473 5.044 4.570 0.000 0.000 0.378 26 c C 0.429 174.516 174.090 -0.005 0.000 1.047 26 c CA -0.917 55.409 56.329 -0.004 0.000 1.385 26 c CB -2.510 39.997 42.510 -0.004 0.000 1.825 26 c HN 0.320 nan 8.230 nan 0.000 0.508 27 I N 3.012 123.579 120.570 -0.005 0.000 2.846 27 I HA 0.520 4.690 4.170 0.000 0.000 0.307 27 I C -2.143 173.971 176.117 -0.006 0.000 1.053 27 I CA -2.664 58.633 61.300 -0.006 0.000 1.050 27 I CB 1.338 39.334 38.000 -0.006 0.000 1.239 27 I HN 0.051 nan 8.210 nan 0.000 0.439 28 P HA -0.214 nan 4.420 nan 0.000 0.216 28 P C 1.556 178.853 177.300 -0.006 0.000 1.157 28 P CA 2.254 65.350 63.100 -0.006 0.000 0.880 28 P CB 0.021 31.718 31.700 -0.006 0.000 0.791 29 S N -2.333 113.364 115.700 -0.006 0.000 2.547 29 S HA -0.056 4.414 4.470 0.000 0.000 0.235 29 S C 1.491 176.087 174.600 -0.006 0.000 0.980 29 S CA 0.937 59.133 58.200 -0.006 0.000 0.941 29 S CB -0.918 62.279 63.200 -0.006 0.000 0.763 29 S HN 0.095 nan 8.310 nan 0.000 0.532 30 N N 0.639 119.335 118.700 -0.006 0.000 2.220 30 N HA 0.248 4.988 4.740 0.000 0.000 0.195 30 N C -0.413 175.092 175.510 -0.007 0.000 1.123 30 N CA 0.001 53.046 53.050 -0.007 0.000 0.874 30 N CB 0.555 39.038 38.487 -0.006 0.000 0.995 30 N HN 0.249 nan 8.380 nan 0.000 0.498 31 V N 1.916 121.826 119.914 -0.007 0.000 2.614 31 V HA 0.110 4.230 4.120 0.000 0.000 0.291 31 V C 0.481 176.570 176.094 -0.008 0.000 1.049 31 V CA -0.561 61.734 62.300 -0.007 0.000 1.038 31 V CB 1.021 32.840 31.823 -0.006 0.000 0.980 31 V HN 0.186 nan 8.190 nan 0.000 0.481 32 N N 3.967 122.662 118.700 -0.009 0.000 2.444 32 N HA 0.260 5.000 4.740 0.000 0.000 0.262 32 N C -0.213 175.291 175.510 -0.009 0.000 0.974 32 N CA -0.488 52.555 53.050 -0.011 0.000 0.933 32 N CB 1.661 40.139 38.487 -0.015 0.000 1.137 32 N HN 0.459 nan 8.380 nan 0.000 0.498 33 L N 2.304 123.523 121.223 -0.007 0.000 2.700 33 L HA 0.180 4.521 4.340 0.000 0.000 0.234 33 L C 0.802 177.672 176.870 -0.001 0.000 1.156 33 L CA 0.140 54.979 54.840 -0.002 0.000 0.946 33 L CB -0.943 41.115 42.059 -0.001 0.000 1.216 33 L HN 0.497 nan 8.230 nan 0.000 0.493 34 S N -1.680 114.014 115.700 -0.009 0.000 2.579 34 S HA 0.470 4.940 4.470 0.000 0.000 0.275 34 S C 0.370 174.969 174.600 -0.003 0.000 1.345 34 S CA -0.294 57.897 58.200 -0.015 0.000 1.031 34 S CB 1.602 64.785 63.200 -0.028 0.000 0.892 34 S HN 0.223 nan 8.310 nan 0.000 0.529 35 T N 1.980 116.536 114.554 0.002 0.000 2.942 35 T HA 0.524 4.874 4.350 0.000 0.000 0.327 35 T C -3.204 171.526 174.700 0.050 0.000 1.360 35 T CA -1.446 60.682 62.100 0.046 0.000 1.055 35 T CB 1.760 70.692 68.868 0.106 0.000 1.261 35 T HN 0.609 nan 8.240 nan 0.000 0.485 36 P HA 0.221 nan 4.420 nan 0.000 0.271 36 P C 0.156 177.571 177.300 0.192 0.000 1.216 36 P CA -0.383 62.819 63.100 0.171 0.000 0.776 36 P CB 1.191 33.113 31.700 0.370 0.000 0.881 37 L N 4.295 125.563 121.223 0.076 0.000 2.425 37 L HA 0.135 4.475 4.340 0.000 0.000 0.215 37 L C 0.466 177.458 176.870 0.202 0.000 1.065 37 L CA 0.979 55.759 54.840 -0.099 0.000 0.842 37 L CB 0.245 42.155 42.059 -0.249 0.000 1.033 37 L HN 0.305 nan 8.230 nan 0.000 0.474 38 V N -2.178 117.913 119.914 0.295 0.000 2.914 38 V HA 0.444 4.564 4.120 0.000 0.000 0.314 38 V C -0.404 175.924 176.094 0.389 0.000 1.084 38 V CA -1.188 61.331 62.300 0.365 0.000 0.963 38 V CB 1.299 33.294 31.823 0.286 0.000 1.025 38 V HN 0.354 nan 8.190 nan 0.000 0.432 39 K N 2.317 122.893 120.400 0.294 0.000 2.469 39 K HA 0.393 4.714 4.320 0.000 0.000 0.274 39 K C -0.748 176.017 176.600 0.274 0.000 0.983 39 K CA 0.167 56.568 56.287 0.190 0.000 0.974 39 K CB 0.206 32.766 32.500 0.100 0.000 0.913 39 K HN 0.936 nan 8.250 nan 0.000 0.493 40 F N -1.841 118.246 119.950 0.228 0.000 2.664 40 F HA 0.343 4.871 4.527 0.000 0.000 0.317 40 F C -0.834 175.102 175.800 0.226 0.000 1.108 40 F CA -1.490 56.620 58.000 0.183 0.000 0.957 40 F CB 1.360 40.443 39.000 0.138 0.000 1.365 40 F HN 0.580 nan 8.300 nan 0.000 0.475 41 Q N 1.997 122.034 119.800 0.396 0.000 2.227 41 Q HA 0.261 4.602 4.340 0.000 0.000 0.245 41 Q C -0.350 175.910 176.000 0.433 0.000 0.926 41 Q CA -0.919 55.070 55.803 0.310 0.000 0.895 41 Q CB 1.422 30.286 28.738 0.209 0.000 1.230 41 Q HN 0.736 nan 8.270 nan 0.000 0.450 42 K N 1.212 121.850 120.400 0.397 0.000 2.527 42 K HA -0.049 4.272 4.320 0.000 0.000 0.278 42 K C 0.500 177.271 176.600 0.285 0.000 0.981 42 K CA 1.358 57.902 56.287 0.429 0.000 1.009 42 K CB -0.155 32.514 32.500 0.282 0.000 0.895 42 K HN 0.908 nan 8.250 nan 0.000 0.493 43 G N 1.993 110.950 108.800 0.261 0.000 2.184 43 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 43 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 43 G C -0.002 174.965 174.900 0.111 0.000 0.975 43 G CA 0.495 45.684 45.100 0.148 0.000 0.642 43 G HN 0.634 nan 8.290 nan 0.000 0.536 44 Q N -0.867 119.030 119.800 0.163 0.000 2.576 44 Q HA 0.661 5.001 4.340 0.000 0.000 0.249 44 Q C -0.233 175.698 176.000 -0.114 0.000 1.041 44 Q CA -0.740 55.111 55.803 0.081 0.000 0.928 44 Q CB 1.314 30.151 28.738 0.164 0.000 1.302 44 Q HN 0.404 nan 8.270 nan 0.000 0.504 45 Q N 0.172 119.855 119.800 -0.194 0.000 2.377 45 Q HA 0.362 4.702 4.340 0.000 0.000 0.271 45 Q C -1.060 174.727 176.000 -0.355 0.000 1.077 45 Q CA -0.357 55.176 55.803 -0.450 0.000 0.820 45 Q CB 2.352 30.934 28.738 -0.261 0.000 1.347 45 Q HN 0.601 nan 8.270 nan 0.000 0.444 46 S N 1.472 116.860 115.700 -0.520 0.000 2.560 46 S HA -0.006 4.465 4.470 0.000 0.000 0.284 46 S C 0.591 175.185 174.600 -0.009 0.000 1.327 46 S CA 0.204 58.368 58.200 -0.059 0.000 1.055 46 S CB 0.573 63.816 63.200 0.072 0.000 0.868 46 S HN 0.744 nan 8.310 nan 0.000 0.506 47 E N 2.565 122.808 120.200 0.072 0.000 2.338 47 E HA 0.058 4.408 4.350 0.000 0.000 0.197 47 E C -0.222 176.393 176.600 0.026 0.000 1.007 47 E CA 0.743 57.169 56.400 0.045 0.000 0.849 47 E CB 0.052 29.793 29.700 0.069 0.000 0.774 47 E HN 0.580 nan 8.360 nan 0.000 0.506 48 I N 1.516 122.106 120.570 0.034 0.000 2.500 48 I HA 0.238 4.409 4.170 0.000 0.000 0.286 48 I C -0.827 175.278 176.117 -0.020 0.000 1.063 48 I CA -0.683 60.618 61.300 0.002 0.000 1.062 48 I CB 1.625 39.630 38.000 0.007 0.000 1.223 48 I HN -0.124 nan 8.210 nan 0.000 0.435 49 N N 7.151 125.823 118.700 -0.046 0.000 2.314 49 N HA 0.600 5.340 4.740 0.000 0.000 0.294 49 N C -0.988 174.479 175.510 -0.072 0.000 1.029 49 N CA -0.579 52.436 53.050 -0.058 0.000 0.845 49 N CB 2.974 41.423 38.487 -0.063 0.000 1.321 49 N HN 0.377 nan 8.380 nan 0.000 0.481 50 L N 1.615 122.786 121.223 -0.087 0.000 2.379 50 L HA 0.392 4.732 4.340 0.000 0.000 0.269 50 L C 1.645 178.484 176.870 -0.052 0.000 1.084 50 L CA -0.526 54.261 54.840 -0.089 0.000 0.802 50 L CB 1.243 43.224 42.059 -0.131 0.000 1.175 50 L HN 0.375 nan 8.230 nan 0.000 0.448 51 K N 1.860 122.235 120.400 -0.042 0.000 2.305 51 K HA 0.176 4.496 4.320 0.000 0.000 0.199 51 K C 0.067 176.657 176.600 -0.016 0.000 1.047 51 K CA 0.750 57.021 56.287 -0.026 0.000 0.976 51 K CB 0.175 32.662 32.500 -0.021 0.000 0.765 51 K HN 0.540 nan 8.250 nan 0.000 0.474 52 I N -2.660 117.901 120.570 -0.015 0.000 2.656 52 I HA 0.299 4.470 4.170 0.000 0.000 0.292 52 I C -2.664 173.462 176.117 0.014 0.000 1.144 52 I CA -2.651 58.651 61.300 0.004 0.000 1.038 52 I CB 2.559 40.568 38.000 0.015 0.000 1.244 52 I HN -0.244 nan 8.210 nan 0.000 0.420 53 P HA 0.153 nan 4.420 nan 0.000 0.271 53 P C -0.601 176.771 177.300 0.119 0.000 1.535 53 P CA 0.334 63.488 63.100 0.090 0.000 0.820 53 P CB -0.129 31.624 31.700 0.089 0.000 1.606 54 L N 0.761 122.045 121.223 0.102 0.000 2.333 54 L HA 0.518 4.858 4.340 0.000 0.000 0.280 54 L C 0.359 177.338 176.870 0.181 0.000 1.004 54 L CA -1.143 53.805 54.840 0.180 0.000 0.820 54 L CB 2.319 44.521 42.059 0.238 0.000 1.247 54 L HN -0.186 nan 8.230 nan 0.000 0.416 55 V N 0.053 120.109 119.914 0.237 0.000 2.823 55 V HA 0.742 4.862 4.120 0.000 0.000 0.312 55 V C 0.030 176.222 176.094 0.163 0.000 1.072 55 V CA -0.619 61.778 62.300 0.163 0.000 0.937 55 V CB 1.874 33.863 31.823 0.276 0.000 1.013 55 V HN 0.795 nan 8.190 nan 0.000 0.430 56 S N 3.196 118.846 115.700 -0.083 0.000 2.585 56 S HA 0.836 5.306 4.470 0.000 0.000 0.277 56 S C 0.457 175.129 174.600 0.121 0.000 1.241 56 S CA -0.100 58.007 58.200 -0.154 0.000 1.041 56 S CB 1.309 64.168 63.200 -0.568 0.000 0.987 56 S HN 2.156 nan 8.310 nan 0.000 0.512 57 A N 2.296 125.214 122.820 0.163 0.000 2.507 57 A HA 0.323 4.643 4.320 0.000 0.000 0.235 57 A C 0.520 178.190 177.584 0.142 0.000 1.070 57 A CA -0.425 51.701 52.037 0.147 0.000 0.768 57 A CB -0.501 18.588 19.000 0.149 0.000 1.011 57 A HN 0.896 nan 8.150 nan 0.000 0.502 58 I N 2.002 122.649 120.570 0.127 0.000 2.213 58 I HA 0.160 4.330 4.170 0.000 0.000 0.295 58 I C -0.273 175.916 176.117 0.120 0.000 1.172 58 I CA 0.646 62.041 61.300 0.158 0.000 1.443 58 I CB -1.009 37.064 38.000 0.121 0.000 1.491 58 I HN 0.514 nan 8.210 nan 0.000 0.652 59 M N 2.543 122.198 119.600 0.093 0.000 2.433 59 M HA 0.296 4.777 4.480 0.000 0.000 0.290 59 M C 0.572 176.684 176.300 -0.313 0.000 1.173 59 M CA -0.586 54.666 55.300 -0.080 0.000 0.905 59 M CB 2.610 35.133 32.600 -0.128 0.000 1.692 59 M HN 0.226 nan 8.290 nan 0.000 0.462 60 Q N 0.363 119.736 119.800 -0.711 0.000 2.152 60 Q HA -0.140 4.201 4.340 0.000 0.000 0.206 60 Q C 1.691 177.200 176.000 -0.818 0.000 0.985 60 Q CA 2.013 56.980 55.803 -1.392 0.000 0.863 60 Q CB -0.284 27.975 28.738 -0.798 0.000 0.904 60 Q HN 0.887 nan 8.270 nan 0.000 0.422 61 S N -0.440 114.734 115.700 -0.877 0.000 2.607 61 S HA 0.021 4.491 4.470 0.000 0.000 0.224 61 S C 1.527 175.938 174.600 -0.315 0.000 0.969 61 S CA 0.583 58.283 58.200 -0.833 0.000 0.927 61 S CB 0.294 62.709 63.200 -1.307 0.000 0.772 61 S HN 0.373 nan 8.310 nan 0.000 0.533 62 V N -2.748 117.052 119.914 -0.189 0.000 3.177 62 V HA 0.443 4.564 4.120 0.000 0.000 0.220 62 V C 0.383 176.478 176.094 0.002 0.000 1.395 62 V CA 0.277 62.550 62.300 -0.045 0.000 1.317 62 V CB 0.037 31.879 31.823 0.030 0.000 1.148 62 V HN 0.268 nan 8.190 nan 0.000 0.499 63 S N 2.419 118.154 115.700 0.059 0.000 3.489 63 S HA 0.745 5.216 4.470 0.000 0.000 0.227 63 S C 0.345 175.080 174.600 0.226 0.000 1.360 63 S CA 0.263 58.529 58.200 0.109 0.000 0.934 63 S CB 0.019 63.294 63.200 0.127 0.000 1.410 63 S HN 0.998 nan 8.310 nan 0.000 0.483 64 G N 1.091 109.980 108.800 0.150 0.000 2.753 64 G HA2 0.400 4.360 3.960 0.000 0.000 0.285 64 G HA3 0.400 4.360 3.960 0.000 0.000 0.285 64 G C 0.465 175.389 174.900 0.041 0.000 1.344 64 G CA -0.620 44.586 45.100 0.175 0.000 1.050 64 G HN 0.473 nan 8.290 nan 0.000 0.532 65 E N -0.236 119.978 120.200 0.022 0.000 2.038 65 E HA -0.157 4.194 4.350 0.000 0.000 0.195 65 E C 2.343 178.891 176.600 -0.086 0.000 1.000 65 E CA 1.252 57.631 56.400 -0.036 0.000 0.803 65 E CB -0.044 29.647 29.700 -0.014 0.000 0.750 65 E HN 0.406 nan 8.360 nan 0.000 0.448 66 K N 0.137 120.504 120.400 -0.055 0.000 2.063 66 K HA -0.191 4.129 4.320 0.000 0.000 0.208 66 K C 2.172 178.714 176.600 -0.097 0.000 1.048 66 K CA 1.472 57.709 56.287 -0.083 0.000 0.928 66 K CB -0.182 32.306 32.500 -0.020 0.000 0.713 66 K HN 0.051 nan 8.250 nan 0.000 0.442 67 M N 1.213 120.778 119.600 -0.058 0.000 2.067 67 M HA -0.124 4.357 4.480 0.000 0.000 0.260 67 M C 2.065 178.271 176.300 -0.157 0.000 1.069 67 M CA 1.850 57.105 55.300 -0.075 0.000 1.117 67 M CB -0.563 32.003 32.600 -0.057 0.000 1.334 67 M HN 0.131 nan 8.290 nan 0.000 0.407 68 A N -0.008 122.717 122.820 -0.158 0.000 1.917 68 A HA -0.181 4.140 4.320 0.000 0.000 0.219 68 A C 2.239 179.655 177.584 -0.281 0.000 1.182 68 A CA 2.246 54.162 52.037 -0.202 0.000 0.633 68 A CB -1.193 17.713 19.000 -0.157 0.000 0.819 68 A HN 0.638 nan 8.150 nan 0.000 0.448 69 I N -0.747 119.631 120.570 -0.321 0.000 2.233 69 I HA -0.191 3.979 4.170 0.000 0.000 0.243 69 I C 2.998 178.807 176.117 -0.514 0.000 1.093 69 I CA 0.892 61.885 61.300 -0.513 0.000 1.380 69 I CB -0.396 37.250 38.000 -0.589 0.000 1.067 69 I HN 0.344 nan 8.210 nan 0.000 0.413 70 A N 0.776 123.407 122.820 -0.316 0.000 1.883 70 A HA -0.239 4.082 4.320 0.000 0.000 0.217 70 A C 2.246 179.710 177.584 -0.200 0.000 1.186 70 A CA 1.744 53.651 52.037 -0.217 0.000 0.624 70 A CB -0.864 18.068 19.000 -0.114 0.000 0.822 70 A HN 0.384 nan 8.150 nan 0.000 0.444 71 L N -0.447 120.658 121.223 -0.196 0.000 2.109 71 L HA 0.054 4.394 4.340 0.000 0.000 0.207 71 L C 2.640 179.390 176.870 -0.199 0.000 1.086 71 L CA 2.010 56.755 54.840 -0.158 0.000 0.760 71 L CB -0.842 41.081 42.059 -0.228 0.000 0.910 71 L HN 0.337 nan 8.230 nan 0.000 0.437 72 A N -0.422 122.213 122.820 -0.307 0.000 1.972 72 A HA -0.214 4.106 4.320 0.000 0.000 0.219 72 A C 2.402 179.799 177.584 -0.311 0.000 1.169 72 A CA 1.665 53.509 52.037 -0.322 0.000 0.635 72 A CB -0.528 18.210 19.000 -0.436 0.000 0.810 72 A HN 0.499 nan 8.150 nan 0.000 0.446 73 R N -0.397 119.861 120.500 -0.404 0.000 2.120 73 R HA -0.071 4.270 4.340 0.000 0.000 0.234 73 R C 1.149 177.392 176.300 -0.095 0.000 1.123 73 R CA 1.208 57.171 56.100 -0.228 0.000 0.975 73 R CB -0.110 30.070 30.300 -0.200 0.000 0.866 73 R HN 0.410 nan 8.270 nan 0.000 0.446 74 E N -0.635 119.508 120.200 -0.095 0.000 2.502 74 E HA 0.054 4.404 4.350 0.000 0.000 0.194 74 E C 1.000 177.582 176.600 -0.030 0.000 1.062 74 E CA 0.646 57.021 56.400 -0.041 0.000 0.867 74 E CB 0.718 30.409 29.700 -0.015 0.000 0.888 74 E HN 0.543 nan 8.360 nan 0.000 0.510 75 G N 0.204 108.975 108.800 -0.050 0.000 2.159 75 G HA2 -0.194 3.766 3.960 0.000 0.000 0.227 75 G HA3 -0.194 3.766 3.960 0.000 0.000 0.227 75 G C 0.611 175.478 174.900 -0.055 0.000 0.986 75 G CA -0.007 45.069 45.100 -0.041 0.000 0.651 75 G HN 0.569 nan 8.290 nan 0.000 0.523 76 G N -0.989 107.770 108.800 -0.069 0.000 2.990 76 G HA2 0.834 4.794 3.960 0.000 0.000 0.208 76 G HA3 0.834 4.794 3.960 0.000 0.000 0.208 76 G C -0.614 174.200 174.900 -0.142 0.000 1.334 76 G CA -0.340 44.711 45.100 -0.081 0.000 1.024 76 G HN 1.079 nan 8.290 nan 0.000 0.574 77 I N -1.220 119.251 120.570 -0.164 0.000 2.842 77 I HA 0.492 4.662 4.170 0.000 0.000 0.297 77 I C -0.990 174.984 176.117 -0.238 0.000 1.380 77 I CA -0.550 60.607 61.300 -0.238 0.000 1.018 77 I CB 2.230 40.049 38.000 -0.303 0.000 1.311 77 I HN 0.475 nan 8.210 nan 0.000 0.439 78 S N 4.768 120.291 115.700 -0.294 0.000 2.578 78 S HA 0.632 5.103 4.470 0.000 0.000 0.301 78 S C -1.092 173.334 174.600 -0.290 0.000 1.091 78 S CA -0.310 57.767 58.200 -0.205 0.000 1.032 78 S CB 1.359 64.444 63.200 -0.192 0.000 1.064 78 S HN 0.349 nan 8.310 nan 0.000 0.508 79 F N 2.399 122.327 119.950 -0.037 0.000 2.307 79 F HA 0.395 4.923 4.527 0.000 0.000 0.369 79 F C 0.212 176.016 175.800 0.006 0.000 1.076 79 F CA -0.911 57.092 58.000 0.006 0.000 1.149 79 F CB 0.379 39.416 39.000 0.062 0.000 1.410 79 F HN 0.332 nan 8.300 nan 0.000 0.481 80 I N 4.380 124.968 120.570 0.031 0.000 2.996 80 I HA -0.217 3.953 4.170 0.000 0.000 0.310 80 I C 0.596 176.697 176.117 -0.027 0.000 1.225 80 I CA 0.227 61.503 61.300 -0.041 0.000 1.442 80 I CB -0.990 36.911 38.000 -0.165 0.000 1.334 80 I HN 0.371 nan 8.210 nan 0.000 0.550 81 F N 3.993 123.939 119.950 -0.007 0.000 2.602 81 F HA 0.421 4.949 4.527 0.001 0.000 0.367 81 F C 1.272 177.016 175.800 -0.093 0.000 1.126 81 F CA -0.590 57.389 58.000 -0.034 0.000 1.321 81 F CB 0.054 39.024 39.000 -0.049 0.000 1.094 81 F HN 0.510 nan 8.300 nan 0.000 0.594 82 G N 0.823 109.616 108.800 -0.012 0.000 3.088 82 G HA2 0.040 4.000 3.960 0.000 0.000 0.217 82 G HA3 0.040 4.000 3.960 0.000 0.000 0.217 82 G C 0.363 175.049 174.900 -0.358 0.000 1.159 82 G CA 0.219 45.208 45.100 -0.186 0.000 0.760 82 G HN 0.816 nan 8.290 nan 0.000 0.550 83 S N 0.464 116.040 115.700 -0.206 0.000 3.811 83 S HA 0.433 4.903 4.470 0.000 0.000 0.205 83 S C 0.183 174.237 174.600 -0.910 0.000 1.445 83 S CA -0.603 57.204 58.200 -0.655 0.000 1.097 83 S CB -0.467 62.664 63.200 -0.115 0.000 1.350 83 S HN 0.689 nan 8.310 nan 0.000 0.471 84 Q N -0.700 118.331 119.800 -1.282 0.000 2.685 84 Q HA 0.544 4.884 4.340 0.000 0.000 0.301 84 Q C -0.878 174.623 176.000 -0.833 0.000 0.924 84 Q CA -1.161 54.225 55.803 -0.694 0.000 0.755 84 Q CB 0.456 29.085 28.738 -0.182 0.000 1.470 84 Q HN 0.305 nan 8.270 nan 0.000 0.434 85 S N -0.172 115.492 115.700 -0.061 0.000 2.573 85 S HA 0.180 4.650 4.470 0.000 0.000 0.277 85 S C 1.159 175.738 174.600 -0.035 0.000 1.346 85 S CA -0.464 57.822 58.200 0.144 0.000 1.034 85 S CB 0.095 63.426 63.200 0.218 0.000 0.879 85 S HN 0.627 nan 8.310 nan 0.000 0.528 86 I N 1.243 121.826 120.570 0.021 0.000 2.208 86 I HA -0.196 3.975 4.170 0.000 0.000 0.245 86 I C 2.392 178.498 176.117 -0.019 0.000 1.097 86 I CA 1.646 62.937 61.300 -0.015 0.000 1.363 86 I CB -0.552 37.460 38.000 0.020 0.000 1.051 86 I HN 0.675 nan 8.210 nan 0.000 0.413 87 E N 0.652 120.857 120.200 0.007 0.000 2.106 87 E HA -0.130 4.221 4.350 0.000 0.000 0.192 87 E C 2.298 178.889 176.600 -0.014 0.000 0.984 87 E CA 1.275 57.676 56.400 0.002 0.000 0.806 87 E CB -0.252 29.459 29.700 0.019 0.000 0.750 87 E HN 0.305 nan 8.360 nan 0.000 0.458 88 S N 0.733 116.423 115.700 -0.017 0.000 2.343 88 S HA -0.259 4.212 4.470 0.000 0.000 0.219 88 S C 2.029 176.567 174.600 -0.103 0.000 1.033 88 S CA 1.421 59.598 58.200 -0.037 0.000 1.014 88 S CB -0.387 62.799 63.200 -0.023 0.000 0.915 88 S HN 0.319 nan 8.310 nan 0.000 0.435 89 Q N 1.052 120.748 119.800 -0.173 0.000 2.077 89 Q HA -0.188 4.153 4.340 0.000 0.000 0.206 89 Q C 2.210 178.132 176.000 -0.130 0.000 0.989 89 Q CA 1.623 57.285 55.803 -0.235 0.000 0.853 89 Q CB -0.400 28.179 28.738 -0.264 0.000 0.907 89 Q HN 0.540 nan 8.270 nan 0.000 0.418 90 A N 0.675 123.450 122.820 -0.075 0.000 1.908 90 A HA -0.155 4.165 4.320 0.000 0.000 0.218 90 A C 2.286 179.872 177.584 0.003 0.000 1.181 90 A CA 1.810 53.829 52.037 -0.030 0.000 0.627 90 A CB -1.033 17.956 19.000 -0.018 0.000 0.818 90 A HN 0.594 nan 8.150 nan 0.000 0.445 91 A N -0.673 122.144 122.820 -0.005 0.000 1.877 91 A HA -0.147 4.174 4.320 0.000 0.000 0.216 91 A C 2.280 179.897 177.584 0.056 0.000 1.186 91 A CA 1.867 53.926 52.037 0.035 0.000 0.620 91 A CB -0.558 18.453 19.000 0.020 0.000 0.822 91 A HN 0.524 nan 8.150 nan 0.000 0.443 92 M N -0.740 118.854 119.600 -0.009 0.000 2.080 92 M HA -0.170 4.310 4.480 0.000 0.000 0.260 92 M C 2.159 178.451 176.300 -0.014 0.000 1.068 92 M CA 1.630 56.915 55.300 -0.026 0.000 1.109 92 M CB -0.470 32.067 32.600 -0.106 0.000 1.342 92 M HN 0.293 nan 8.290 nan 0.000 0.405 93 V N -0.648 119.253 119.914 -0.021 0.000 2.255 93 V HA -0.326 3.794 4.120 0.000 0.000 0.247 93 V C 2.230 178.344 176.094 0.032 0.000 1.051 93 V CA 2.467 64.759 62.300 -0.013 0.000 1.018 93 V CB -1.010 30.803 31.823 -0.017 0.000 0.641 93 V HN 0.502 nan 8.190 nan 0.000 0.445 94 H N 0.645 119.707 119.070 -0.014 0.000 2.319 94 H HA -0.170 4.387 4.556 0.000 0.000 0.299 94 H C 2.141 177.486 175.328 0.029 0.000 1.092 94 H CA 2.091 58.142 56.048 0.006 0.000 1.302 94 H CB -0.332 29.433 29.762 0.005 0.000 1.373 94 H HN 0.364 nan 8.280 nan 0.000 0.497 95 A N -0.128 122.716 122.820 0.040 0.000 1.883 95 A HA -0.167 4.153 4.320 0.000 0.000 0.217 95 A C 2.716 180.320 177.584 0.033 0.000 1.186 95 A CA 2.032 54.086 52.037 0.029 0.000 0.624 95 A CB -1.013 18.031 19.000 0.074 0.000 0.822 95 A HN 0.342 nan 8.150 nan 0.000 0.444 96 V N 0.282 120.207 119.914 0.018 0.000 2.358 96 V HA -0.207 3.913 4.120 0.000 0.000 0.246 96 V C 2.480 178.626 176.094 0.087 0.000 1.047 96 V CA 2.050 64.379 62.300 0.049 0.000 1.035 96 V CB -0.602 31.214 31.823 -0.012 0.000 0.658 96 V HN 0.404 nan 8.190 nan 0.000 0.452 97 K N 0.822 121.217 120.400 -0.008 0.000 2.097 97 K HA -0.097 4.223 4.320 0.000 0.000 0.206 97 K C 1.236 177.786 176.600 -0.083 0.000 1.049 97 K CA 1.270 57.535 56.287 -0.037 0.000 0.933 97 K CB -0.542 31.917 32.500 -0.068 0.000 0.717 97 K HN 0.510 nan 8.250 nan 0.000 0.442 98 N N -0.007 118.600 118.700 -0.156 0.000 2.320 98 N HA 0.056 4.796 4.740 0.000 0.000 0.237 98 N C 0.635 176.109 175.510 -0.061 0.000 1.129 98 N CA -0.182 52.768 53.050 -0.166 0.000 0.854 98 N CB -0.011 38.282 38.487 -0.323 0.000 1.083 98 N HN 0.005 nan 8.380 nan 0.000 0.504 99 F N 1.622 121.495 119.950 -0.127 0.000 2.074 99 F HA 0.161 4.688 4.527 0.001 0.000 0.293 99 F C 0.676 176.391 175.800 -0.142 0.000 1.116 99 F CA 1.287 59.240 58.000 -0.079 0.000 1.212 99 F CB 0.264 39.288 39.000 0.039 0.000 0.998 99 F HN -0.171 nan 8.300 nan 0.000 0.471 232 Y N 1.296 121.594 120.300 -0.004 0.000 2.620 232 Y HA 0.021 4.571 4.550 0.001 0.000 0.330 232 Y C 0.647 176.511 175.900 -0.061 0.000 1.186 232 Y CA -0.542 57.541 58.100 -0.028 0.000 1.467 232 Y CB 0.364 38.812 38.460 -0.020 0.000 1.262 232 Y HN 0.138 nan 8.280 nan 0.000 0.550 233 L N 4.139 125.413 121.223 0.085 0.000 2.395 233 L HA 0.474 4.814 4.340 0.000 0.000 0.269 233 L C -0.167 176.647 176.870 -0.094 0.000 1.133 233 L CA -0.108 54.715 54.840 -0.028 0.000 0.812 233 L CB 1.309 43.328 42.059 -0.068 0.000 1.125 233 L HN 0.458 nan 8.230 nan 0.000 0.452 234 V N 1.604 121.436 119.914 -0.136 0.000 3.048 234 V HA 0.900 5.021 4.120 0.000 0.000 0.303 234 V C -0.315 175.608 176.094 -0.285 0.000 1.214 234 V CA -0.131 62.046 62.300 -0.206 0.000 0.984 234 V CB 2.142 33.887 31.823 -0.130 0.000 1.054 234 V HN 0.775 nan 8.190 nan 0.000 0.430 235 G N 2.970 111.489 108.800 -0.468 0.000 2.568 235 G HA2 0.944 4.905 3.960 0.000 0.000 0.313 235 G HA3 0.944 4.905 3.960 0.000 0.000 0.313 235 G C -0.913 173.829 174.900 -0.263 0.000 1.227 235 G CA -0.280 44.470 45.100 -0.584 0.000 0.979 235 G HN 1.593 nan 8.290 nan 0.000 0.486 236 A N -0.717 122.095 122.820 -0.014 0.000 2.455 236 A HA 0.829 5.150 4.320 0.000 0.000 0.300 236 A C 0.100 177.808 177.584 0.208 0.000 1.040 236 A CA -0.015 52.065 52.037 0.072 0.000 0.697 236 A CB 1.551 20.546 19.000 -0.008 0.000 1.265 236 A HN 1.571 nan 8.150 nan 0.000 0.407 237 G N 0.604 109.501 108.800 0.162 0.000 2.476 237 G HA2 0.619 4.579 3.960 0.000 0.000 0.269 237 G HA3 0.619 4.579 3.960 0.000 0.000 0.269 237 G C -0.054 174.879 174.900 0.056 0.000 1.195 237 G CA -0.097 45.083 45.100 0.132 0.000 0.843 237 G HN 1.460 nan 8.290 nan 0.000 0.545 238 I N -1.347 119.254 120.570 0.052 0.000 3.174 238 I HA 0.724 4.894 4.170 0.000 0.000 0.313 238 I C -0.964 175.182 176.117 0.048 0.000 1.155 238 I CA -1.555 59.772 61.300 0.045 0.000 0.977 238 I CB 2.791 40.832 38.000 0.069 0.000 1.248 238 I HN 0.586 nan 8.210 nan 0.000 0.453 239 N N -0.832 117.910 118.700 0.071 0.000 2.453 239 N HA 0.455 5.195 4.740 0.000 0.000 0.290 239 N C 0.187 175.778 175.510 0.134 0.000 1.250 239 N CA -0.221 52.874 53.050 0.076 0.000 0.815 239 N CB 1.429 39.956 38.487 0.067 0.000 1.381 239 N HN 0.711 nan 8.380 nan 0.000 0.510 240 T N -3.270 111.347 114.554 0.105 0.000 3.219 240 T HA 0.247 4.598 4.350 0.000 0.000 0.249 240 T C 0.921 175.727 174.700 0.176 0.000 1.099 240 T CA 0.182 62.391 62.100 0.182 0.000 0.988 240 T CB -0.292 68.651 68.868 0.125 0.000 0.999 240 T HN 0.439 nan 8.240 nan 0.000 0.550 241 R N 1.439 121.973 120.500 0.057 0.000 2.064 241 R HA 0.122 4.462 4.340 0.000 0.000 0.210 241 R C 0.989 177.165 176.300 -0.207 0.000 1.221 241 R CA 1.201 57.230 56.100 -0.118 0.000 1.055 241 R CB -0.004 30.224 30.300 -0.119 0.000 0.946 241 R HN 0.500 nan 8.270 nan 0.000 0.459 242 D N 0.750 121.074 120.400 -0.125 0.000 2.491 242 D HA -0.036 4.605 4.640 0.000 0.000 0.228 242 D C 1.138 177.292 176.300 -0.244 0.000 1.183 242 D CA -0.350 53.524 54.000 -0.211 0.000 0.827 242 D CB -0.429 40.334 40.800 -0.062 0.000 0.989 242 D HN 0.245 nan 8.370 nan 0.000 0.494 243 F N 0.666 120.514 119.950 -0.170 0.000 2.202 243 F HA 0.005 4.532 4.527 0.000 0.000 0.301 243 F C 1.889 177.459 175.800 -0.383 0.000 1.082 243 F CA 0.478 58.359 58.000 -0.198 0.000 1.313 243 F CB -0.589 38.316 39.000 -0.158 0.000 1.024 243 F HN -0.148 nan 8.300 nan 0.000 0.495 244 R N 0.933 120.798 120.500 -1.059 0.000 2.127 244 R HA -0.122 4.218 4.340 0.000 0.000 0.238 244 R C 2.028 178.184 176.300 -0.241 0.000 1.134 244 R CA 1.675 57.168 56.100 -1.011 0.000 0.975 244 R CB -0.541 29.220 30.300 -0.900 0.000 0.865 244 R HN 0.593 nan 8.270 nan 0.000 0.447 245 E N -0.051 120.042 120.200 -0.178 0.000 2.340 245 E HA -0.058 4.292 4.350 0.000 0.000 0.198 245 E C 1.706 178.325 176.600 0.031 0.000 0.961 245 E CA 0.174 56.561 56.400 -0.022 0.000 0.905 245 E CB -0.054 29.619 29.700 -0.045 0.000 0.884 245 E HN 0.211 nan 8.360 nan 0.000 0.491 246 R N 1.492 122.001 120.500 0.014 0.000 2.075 246 R HA 0.004 4.344 4.340 0.000 0.000 0.226 246 R C 2.293 178.649 176.300 0.093 0.000 1.114 246 R CA 0.960 57.088 56.100 0.046 0.000 0.972 246 R CB -0.044 30.278 30.300 0.036 0.000 0.869 246 R HN -0.019 nan 8.270 nan 0.000 0.437 247 V N 1.674 121.690 119.914 0.170 0.000 2.261 247 V HA -0.150 3.971 4.120 0.000 0.000 0.246 247 V C -0.935 175.259 176.094 0.168 0.000 1.047 247 V CA 1.899 64.322 62.300 0.204 0.000 1.015 247 V CB -1.056 31.014 31.823 0.411 0.000 0.642 247 V HN 0.322 nan 8.190 nan 0.000 0.446 248 P HA -0.174 nan 4.420 nan 0.000 0.215 248 P C 1.696 179.075 177.300 0.132 0.000 1.153 248 P CA 2.107 65.362 63.100 0.259 0.000 0.853 248 P CB -0.158 31.732 31.700 0.317 0.000 0.788 249 A N -0.892 121.989 122.820 0.101 0.000 1.877 249 A HA -0.171 4.150 4.320 0.000 0.000 0.216 249 A C 2.057 179.662 177.584 0.033 0.000 1.186 249 A CA 1.487 53.557 52.037 0.055 0.000 0.620 249 A CB -1.626 17.397 19.000 0.039 0.000 0.822 249 A HN 0.058 nan 8.150 nan 0.000 0.443 250 L N -0.320 120.919 121.223 0.026 0.000 2.046 250 L HA -0.118 4.222 4.340 0.000 0.000 0.208 250 L C 2.633 179.500 176.870 -0.006 0.000 1.077 250 L CA 1.379 56.222 54.840 0.004 0.000 0.747 250 L CB -0.977 41.083 42.059 0.001 0.000 0.896 250 L HN 0.212 nan 8.230 nan 0.000 0.432 251 V N -0.610 119.289 119.914 -0.025 0.000 2.295 251 V HA -0.303 3.817 4.120 0.000 0.000 0.246 251 V C 2.540 178.634 176.094 -0.000 0.000 1.049 251 V CA 1.811 64.076 62.300 -0.058 0.000 1.024 251 V CB -0.497 31.225 31.823 -0.169 0.000 0.648 251 V HN 0.522 nan 8.190 nan 0.000 0.447 252 E N 0.178 120.396 120.200 0.031 0.000 2.110 252 E HA -0.215 4.135 4.350 0.000 0.000 0.193 252 E C 2.128 178.758 176.600 0.051 0.000 0.988 252 E CA 1.240 57.667 56.400 0.046 0.000 0.804 252 E CB -0.200 29.529 29.700 0.049 0.000 0.745 252 E HN 0.588 nan 8.360 nan 0.000 0.458 253 A N -0.074 122.775 122.820 0.050 0.000 2.172 253 A HA 0.093 4.413 4.320 0.000 0.000 0.216 253 A C 1.730 179.376 177.584 0.102 0.000 1.154 253 A CA 1.211 53.306 52.037 0.095 0.000 0.701 253 A CB -0.394 18.648 19.000 0.070 0.000 0.789 253 A HN 0.493 nan 8.150 nan 0.000 0.465 254 G N -2.365 106.464 108.800 0.048 0.000 2.138 254 G HA2 0.181 4.141 3.960 0.000 0.000 0.193 254 G HA3 0.181 4.141 3.960 0.000 0.000 0.193 254 G C 0.313 175.210 174.900 -0.005 0.000 0.998 254 G CA 0.114 45.229 45.100 0.025 0.000 0.668 254 G HN 1.547 nan 8.290 nan 0.000 0.516 255 A N 0.197 123.008 122.820 -0.016 0.000 2.546 255 A HA 0.476 4.796 4.320 0.000 0.000 0.243 255 A C 1.234 178.793 177.584 -0.042 0.000 1.063 255 A CA 0.960 52.973 52.037 -0.039 0.000 0.757 255 A CB 0.262 19.239 19.000 -0.038 0.000 0.991 255 A HN 0.308 nan 8.150 nan 0.000 0.503 256 D N 0.353 120.718 120.400 -0.058 0.000 2.249 256 D HA 0.093 4.733 4.640 0.000 0.000 0.205 256 D C 0.263 176.551 176.300 -0.021 0.000 0.962 256 D CA 1.422 55.396 54.000 -0.044 0.000 0.860 256 D CB 0.553 41.317 40.800 -0.060 0.000 0.955 256 D HN 0.350 nan 8.370 nan 0.000 0.505 257 V N 0.656 120.555 119.914 -0.024 0.000 3.023 257 V HA 0.320 4.440 4.120 0.000 0.000 0.294 257 V C -1.814 174.358 176.094 0.131 0.000 1.324 257 V CA -0.779 61.565 62.300 0.074 0.000 0.979 257 V CB 2.114 34.029 31.823 0.153 0.000 1.093 257 V HN -0.137 nan 8.190 nan 0.000 0.434 258 L N 4.692 126.022 121.223 0.179 0.000 2.304 258 L HA 0.869 5.209 4.340 0.000 0.000 0.268 258 L C -0.588 176.425 176.870 0.239 0.000 1.010 258 L CA -0.670 54.287 54.840 0.195 0.000 0.813 258 L CB 1.960 44.067 42.059 0.081 0.000 1.315 258 L HN 0.792 nan 8.230 nan 0.000 0.445 259 C N 1.861 121.266 119.300 0.175 0.000 2.716 259 C HA 0.466 4.926 4.460 0.000 0.000 0.366 259 C C -0.277 174.691 174.990 -0.037 0.000 1.073 259 C CA -0.628 58.376 59.018 -0.023 0.000 1.260 259 C CB 0.346 28.023 27.740 -0.106 0.000 1.755 259 C HN 0.646 nan 8.230 nan 0.000 0.475 260 I N 4.595 125.110 120.570 -0.092 0.000 2.587 260 I HA 0.132 4.303 4.170 0.000 0.000 0.284 260 I C 0.156 176.251 176.117 -0.036 0.000 1.134 260 I CA 0.816 62.088 61.300 -0.047 0.000 1.410 260 I CB 0.382 38.348 38.000 -0.056 0.000 1.392 260 I HN 0.623 nan 8.210 nan 0.000 0.545 261 D N 5.884 126.284 120.400 -0.000 0.000 2.359 261 D HA 0.417 5.057 4.640 0.000 0.000 0.230 261 D C -0.696 175.618 176.300 0.023 0.000 1.118 261 D CA 0.078 54.084 54.000 0.010 0.000 0.844 261 D CB 0.997 41.814 40.800 0.028 0.000 1.059 261 D HN 0.467 nan 8.370 nan 0.000 0.493 262 S N 1.647 117.360 115.700 0.022 0.000 2.547 262 S HA 0.332 4.802 4.470 0.000 0.000 0.270 262 S C 0.687 175.306 174.600 0.032 0.000 1.150 262 S CA -0.121 58.100 58.200 0.035 0.000 0.850 262 S CB 0.926 64.155 63.200 0.049 0.000 1.118 262 S HN 0.329 nan 8.310 nan 0.000 0.461 263 S N 1.277 116.998 115.700 0.036 0.000 2.496 263 S HA 0.168 4.638 4.470 0.000 0.000 0.224 263 S C 0.178 174.801 174.600 0.039 0.000 0.996 263 S CA 0.760 58.979 58.200 0.030 0.000 0.927 263 S CB -0.184 63.032 63.200 0.026 0.000 0.774 263 S HN 0.678 nan 8.310 nan 0.000 0.524 264 D N 0.503 120.936 120.400 0.056 0.000 2.364 264 D HA 0.407 5.047 4.640 0.000 0.000 0.251 264 D C 0.685 177.052 176.300 0.111 0.000 1.282 264 D CA -0.325 53.723 54.000 0.079 0.000 0.927 264 D CB 0.740 41.583 40.800 0.071 0.000 1.267 264 D HN 0.135 nan 8.370 nan 0.000 0.531 265 G N 1.641 110.504 108.800 0.105 0.000 2.848 265 G HA2 -0.101 3.859 3.960 0.000 0.000 0.208 265 G HA3 -0.101 3.859 3.960 0.000 0.000 0.208 265 G C 0.459 175.481 174.900 0.204 0.000 1.152 265 G CA -0.137 45.032 45.100 0.115 0.000 0.789 265 G HN 0.396 nan 8.290 nan 0.000 0.531 266 F N 3.492 123.458 119.950 0.028 0.000 2.652 266 F HA 0.465 4.992 4.527 0.000 0.000 0.352 266 F C 0.529 176.285 175.800 -0.074 0.000 1.259 266 F CA -1.615 56.372 58.000 -0.022 0.000 1.249 266 F CB -0.562 38.398 39.000 -0.067 0.000 1.628 266 F HN 0.092 nan 8.300 nan 0.000 0.654 267 S N 1.213 117.100 115.700 0.310 0.000 2.570 267 S HA 0.364 4.835 4.470 0.000 0.000 0.270 267 S C 0.570 175.312 174.600 0.238 0.000 1.149 267 S CA -0.871 57.421 58.200 0.152 0.000 0.837 267 S CB 1.518 64.834 63.200 0.194 0.000 1.124 267 S HN 0.355 nan 8.310 nan 0.000 0.465 268 E N 0.270 120.508 120.200 0.063 0.000 2.153 268 E HA -0.111 4.239 4.350 0.000 0.000 0.194 268 E C 0.835 177.428 176.600 -0.011 0.000 0.988 268 E CA 1.603 58.017 56.400 0.024 0.000 0.811 268 E CB -0.164 29.405 29.700 -0.218 0.000 0.746 268 E HN 0.777 nan 8.360 nan 0.000 0.466 269 W N 1.517 122.877 121.300 0.101 0.000 2.342 269 W HA -0.198 4.462 4.660 0.000 0.000 0.297 269 W C 2.457 178.991 176.519 0.025 0.000 1.213 269 W CA 0.670 58.059 57.345 0.073 0.000 1.251 269 W CB -0.011 29.493 29.460 0.074 0.000 1.136 269 W HN 0.109 nan 8.180 nan 0.000 0.526 270 Q N 0.282 120.236 119.800 0.257 0.000 2.123 270 Q HA -0.181 4.159 4.340 0.000 0.000 0.199 270 Q C 2.069 178.082 176.000 0.022 0.000 0.966 270 Q CA 1.226 57.096 55.803 0.112 0.000 0.845 270 Q CB -0.454 28.352 28.738 0.113 0.000 0.907 270 Q HN 0.368 nan 8.270 nan 0.000 0.439 271 K N 1.113 121.544 120.400 0.051 0.000 2.097 271 K HA -0.102 4.218 4.320 0.000 0.000 0.205 271 K C 1.999 178.575 176.600 -0.041 0.000 1.050 271 K CA 0.795 57.043 56.287 -0.065 0.000 0.938 271 K CB -0.020 32.427 32.500 -0.088 0.000 0.718 271 K HN 0.090 nan 8.250 nan 0.000 0.442 272 I N 0.635 121.208 120.570 0.005 0.000 2.226 272 I HA -0.260 3.911 4.170 0.000 0.000 0.245 272 I C 2.070 178.154 176.117 -0.056 0.000 1.100 272 I CA 1.382 62.701 61.300 0.031 0.000 1.374 272 I CB -0.367 37.690 38.000 0.096 0.000 1.057 272 I HN 0.261 nan 8.210 nan 0.000 0.413 273 T N 1.242 115.653 114.554 -0.238 0.000 2.708 273 T HA -0.137 4.213 4.350 0.000 0.000 0.266 273 T C 1.903 176.436 174.700 -0.278 0.000 1.037 273 T CA 1.449 63.135 62.100 -0.689 0.000 1.146 273 T CB -0.269 68.242 68.868 -0.594 0.000 0.865 273 T HN 0.242 nan 8.240 nan 0.000 0.435 274 I N 1.089 121.574 120.570 -0.140 0.000 2.286 274 I HA -0.082 4.088 4.170 0.000 0.000 0.248 274 I C 2.865 178.978 176.117 -0.007 0.000 1.115 274 I CA 1.170 62.428 61.300 -0.069 0.000 1.392 274 I CB -0.668 37.271 38.000 -0.102 0.000 1.065 274 I HN 0.308 nan 8.210 nan 0.000 0.418 275 G N -0.108 108.693 108.800 0.001 0.000 2.422 275 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 275 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 275 G C 1.416 176.385 174.900 0.115 0.000 1.140 275 G CA 0.224 45.348 45.100 0.039 0.000 0.775 275 G HN 0.482 nan 8.290 nan 0.000 0.545 276 W N 1.071 122.362 121.300 -0.015 0.000 2.409 276 W HA 0.108 4.768 4.660 0.001 0.000 0.299 276 W C 2.321 178.906 176.519 0.110 0.000 1.203 276 W CA 0.924 58.319 57.345 0.083 0.000 1.298 276 W CB -0.092 29.489 29.460 0.202 0.000 1.127 276 W HN 0.137 nan 8.180 nan 0.000 0.528 277 I N 0.690 121.441 120.570 0.301 0.000 2.226 277 I HA -0.330 3.840 4.170 0.000 0.000 0.245 277 I C 2.528 178.710 176.117 0.108 0.000 1.100 277 I CA 1.126 62.572 61.300 0.243 0.000 1.374 277 I CB -0.606 37.519 38.000 0.208 0.000 1.057 277 I HN -0.081 nan 8.210 nan 0.000 0.413 278 R N 0.476 121.000 120.500 0.041 0.000 2.075 278 R HA -0.153 4.187 4.340 0.000 0.000 0.232 278 R C 1.859 178.124 176.300 -0.058 0.000 1.126 278 R CA 1.319 57.423 56.100 0.006 0.000 0.963 278 R CB -0.886 29.412 30.300 -0.004 0.000 0.858 278 R HN 0.341 nan 8.270 nan 0.000 0.435 279 D N 0.745 121.077 120.400 -0.114 0.000 2.092 279 D HA -0.136 4.504 4.640 0.000 0.000 0.193 279 D C 1.617 177.738 176.300 -0.298 0.000 0.994 279 D CA 1.309 55.200 54.000 -0.182 0.000 0.828 279 D CB 0.234 40.915 40.800 -0.198 0.000 0.963 279 D HN -0.036 nan 8.370 nan 0.000 0.450 280 K N -0.629 119.472 120.400 -0.498 0.000 2.103 280 K HA -0.081 4.239 4.320 0.000 0.000 0.204 280 K C 1.285 177.420 176.600 -0.775 0.000 1.052 280 K CA 0.906 56.732 56.287 -0.767 0.000 0.945 280 K CB -0.236 31.509 32.500 -1.258 0.000 0.722 280 K HN 0.398 nan 8.250 nan 0.000 0.443 281 Y N -0.485 119.713 120.300 -0.170 0.000 2.588 281 Y HA 0.282 4.833 4.550 0.001 0.000 0.247 281 Y C 1.265 177.132 175.900 -0.055 0.000 1.157 281 Y CA -0.136 57.911 58.100 -0.088 0.000 1.215 281 Y CB 0.317 38.745 38.460 -0.054 0.000 1.245 281 Y HN 0.180 nan 8.280 nan 0.000 0.534 282 G N 1.082 109.908 108.800 0.044 0.000 2.594 282 G HA2 -0.359 3.601 3.960 0.000 0.000 0.297 282 G HA3 -0.359 3.601 3.960 0.000 0.000 0.297 282 G C 0.454 175.391 174.900 0.063 0.000 1.273 282 G CA 0.755 45.875 45.100 0.034 0.000 0.974 282 G HN 0.310 nan 8.290 nan 0.000 0.552 283 D N 0.739 121.171 120.400 0.054 0.000 2.328 283 D HA 0.110 4.751 4.640 0.000 0.000 0.226 283 D C 2.201 178.540 176.300 0.066 0.000 1.066 283 D CA 0.480 54.515 54.000 0.058 0.000 0.861 283 D CB 0.161 40.995 40.800 0.056 0.000 0.912 283 D HN 0.540 nan 8.370 nan 0.000 0.521 284 K N -0.161 120.286 120.400 0.078 0.000 2.155 284 K HA 0.025 4.345 4.320 0.000 0.000 0.203 284 K C 0.621 177.250 176.600 0.048 0.000 1.052 284 K CA 0.528 56.859 56.287 0.074 0.000 0.948 284 K CB 0.635 33.196 32.500 0.101 0.000 0.728 284 K HN -0.069 nan 8.250 nan 0.000 0.448 285 V N 3.087 123.026 119.914 0.040 0.000 2.370 285 V HA 0.121 4.241 4.120 0.000 0.000 0.279 285 V C -0.316 175.785 176.094 0.011 0.000 1.029 285 V CA -0.856 61.425 62.300 -0.032 0.000 0.870 285 V CB 1.355 33.068 31.823 -0.182 0.000 0.984 285 V HN 0.068 nan 8.190 nan 0.000 0.451 286 K N 3.727 124.144 120.400 0.028 0.000 2.234 286 K HA 0.604 4.925 4.320 0.000 0.000 0.282 286 K C -0.648 175.986 176.600 0.056 0.000 1.039 286 K CA -0.349 55.977 56.287 0.065 0.000 0.928 286 K CB 2.062 34.631 32.500 0.115 0.000 1.039 286 K HN 0.431 nan 8.250 nan 0.000 0.470 287 V N 1.686 121.606 119.914 0.009 0.000 2.612 287 V HA 0.555 4.675 4.120 0.000 0.000 0.301 287 V C -0.075 175.851 176.094 -0.281 0.000 1.059 287 V CA -0.522 61.738 62.300 -0.067 0.000 0.886 287 V CB 1.715 33.504 31.823 -0.057 0.000 1.007 287 V HN 0.854 nan 8.190 nan 0.000 0.426 288 G N 4.452 112.902 108.800 -0.583 0.000 2.562 288 G HA2 0.816 4.776 3.960 0.000 0.000 0.275 288 G HA3 0.816 4.776 3.960 0.000 0.000 0.275 288 G C -0.241 174.227 174.900 -0.720 0.000 1.196 288 G CA 0.093 44.305 45.100 -1.480 0.000 0.908 288 G HN 1.685 nan 8.290 nan 0.000 0.524 289 A N -1.553 120.909 122.820 -0.598 0.000 2.602 289 A HA 0.892 5.212 4.320 0.000 0.000 0.290 289 A C 0.795 178.274 177.584 -0.175 0.000 1.114 289 A CA 0.439 52.300 52.037 -0.294 0.000 0.683 289 A CB 0.799 19.654 19.000 -0.241 0.000 1.281 289 A HN 2.570 nan 8.150 nan 0.000 0.416 290 G N 0.572 109.315 108.800 -0.095 0.000 2.677 290 G HA2 -0.114 3.846 3.960 0.000 0.000 0.321 290 G HA3 -0.114 3.846 3.960 0.000 0.000 0.321 290 G C 0.230 175.125 174.900 -0.009 0.000 1.181 290 G CA 1.390 46.471 45.100 -0.031 0.000 0.965 290 G HN 2.394 nan 8.290 nan 0.000 0.548 291 N N -1.222 117.473 118.700 -0.009 0.000 4.414 291 N HA 0.127 4.867 4.740 0.000 0.000 0.272 291 N C -0.676 174.842 175.510 0.013 0.000 1.458 291 N CA 0.779 53.831 53.050 0.002 0.000 1.625 291 N CB -0.871 37.622 38.487 0.009 0.000 1.274 291 N HN 1.503 nan 8.380 nan 0.000 0.597 292 I N -1.710 118.860 120.570 -0.001 0.000 3.206 292 I HA 0.840 5.010 4.170 0.000 0.000 0.313 292 I C 0.945 177.057 176.117 -0.009 0.000 1.103 292 I CA -0.737 60.563 61.300 0.000 0.000 0.985 292 I CB 1.575 39.542 38.000 -0.054 0.000 1.240 292 I HN 0.086 nan 8.210 nan 0.000 0.464 293 V N -1.740 118.169 119.914 -0.009 0.000 3.276 293 V HA 0.526 4.647 4.120 0.000 0.000 0.319 293 V C -0.843 175.226 176.094 -0.041 0.000 1.476 293 V CA 0.248 62.525 62.300 -0.038 0.000 1.097 293 V CB -0.725 31.065 31.823 -0.055 0.000 0.988 293 V HN 1.012 nan 8.190 nan 0.000 0.473 294 D N -1.012 119.381 120.400 -0.011 0.000 2.615 294 D HA 0.401 5.041 4.640 0.000 0.000 0.267 294 D C 1.189 177.504 176.300 0.026 0.000 1.236 294 D CA 0.157 54.161 54.000 0.007 0.000 0.839 294 D CB 1.316 42.149 40.800 0.055 0.000 1.380 294 D HN 0.021 nan 8.370 nan 0.000 0.433 295 G N -0.008 108.815 108.800 0.037 0.000 2.469 295 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 295 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 295 G C 1.075 176.035 174.900 0.101 0.000 1.136 295 G CA 1.322 46.459 45.100 0.062 0.000 0.759 295 G HN 0.695 nan 8.290 nan 0.000 0.562 296 E N 0.147 120.392 120.200 0.076 0.000 2.051 296 E HA -0.041 4.309 4.350 0.000 0.000 0.192 296 E C 2.688 179.134 176.600 -0.256 0.000 0.991 296 E CA 1.106 57.538 56.400 0.054 0.000 0.799 296 E CB -0.567 29.255 29.700 0.202 0.000 0.748 296 E HN 0.308 nan 8.360 nan 0.000 0.449 297 G N 0.364 108.900 108.800 -0.440 0.000 2.418 297 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 297 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 297 G C 1.347 175.968 174.900 -0.465 0.000 1.158 297 G CA 0.708 45.229 45.100 -0.966 0.000 0.771 297 G HN 0.386 nan 8.290 nan 0.000 0.545 298 F N 1.913 121.674 119.950 -0.314 0.000 2.026 298 F HA -0.112 4.415 4.527 0.001 0.000 0.296 298 F C 2.757 178.390 175.800 -0.279 0.000 1.133 298 F CA 2.132 59.978 58.000 -0.255 0.000 1.188 298 F CB -0.339 38.541 39.000 -0.201 0.000 0.968 298 F HN 0.117 nan 8.300 nan 0.000 0.476 299 R N -0.394 120.031 120.500 -0.124 0.000 2.113 299 R HA -0.306 4.034 4.340 0.000 0.000 0.244 299 R C 2.245 178.391 176.300 -0.256 0.000 1.142 299 R CA 2.379 58.373 56.100 -0.177 0.000 0.953 299 R CB -1.687 28.675 30.300 0.104 0.000 0.860 299 R HN 0.564 nan 8.270 nan 0.000 0.438 300 Y N 0.430 120.535 120.300 -0.325 0.000 2.097 300 Y HA -0.180 4.370 4.550 0.000 0.000 0.282 300 Y C 1.856 177.582 175.900 -0.290 0.000 1.152 300 Y CA 2.170 60.119 58.100 -0.251 0.000 1.136 300 Y CB -0.339 37.943 38.460 -0.297 0.000 0.975 300 Y HN 0.101 nan 8.280 nan 0.000 0.498 301 L N -0.545 120.443 121.223 -0.392 0.000 2.141 301 L HA -0.179 4.161 4.340 0.000 0.000 0.209 301 L C 2.708 179.251 176.870 -0.546 0.000 1.094 301 L CA 0.935 55.509 54.840 -0.444 0.000 0.763 301 L CB -0.898 40.955 42.059 -0.343 0.000 0.908 301 L HN 0.360 nan 8.230 nan 0.000 0.437 302 A N -0.127 122.234 122.820 -0.766 0.000 1.898 302 A HA -0.213 4.107 4.320 0.000 0.000 0.216 302 A C 1.895 179.201 177.584 -0.463 0.000 1.181 302 A CA 1.843 53.355 52.037 -0.875 0.000 0.620 302 A CB -0.404 17.606 19.000 -1.650 0.000 0.819 302 A HN 0.317 nan 8.150 nan 0.000 0.442 303 D N -0.063 120.131 120.400 -0.343 0.000 2.224 303 D HA 0.042 4.683 4.640 0.000 0.000 0.205 303 D C 2.045 178.214 176.300 -0.219 0.000 0.965 303 D CA 1.194 55.102 54.000 -0.153 0.000 0.852 303 D CB -0.266 40.476 40.800 -0.096 0.000 0.947 303 D HN 0.426 nan 8.370 nan 0.000 0.494 304 A N -0.155 122.451 122.820 -0.358 0.000 2.121 304 A HA 0.267 4.587 4.320 0.000 0.000 0.218 304 A C 1.817 179.281 177.584 -0.200 0.000 1.154 304 A CA 1.586 53.431 52.037 -0.320 0.000 0.679 304 A CB -0.135 18.611 19.000 -0.425 0.000 0.795 304 A HN 0.295 nan 8.150 nan 0.000 0.458 305 G N -2.640 106.045 108.800 -0.192 0.000 2.159 305 G HA2 0.215 4.175 3.960 0.000 0.000 0.170 305 G HA3 0.215 4.175 3.960 0.000 0.000 0.170 305 G C 0.328 175.148 174.900 -0.132 0.000 1.007 305 G CA 0.080 45.105 45.100 -0.124 0.000 0.672 305 G HN 1.492 nan 8.290 nan 0.000 0.507 306 A N 0.304 123.003 122.820 -0.202 0.000 2.540 306 A HA 0.472 4.792 4.320 0.000 0.000 0.239 306 A C 1.223 178.723 177.584 -0.140 0.000 1.061 306 A CA 0.995 52.908 52.037 -0.208 0.000 0.758 306 A CB 0.264 19.093 19.000 -0.285 0.000 0.991 306 A HN 0.260 nan 8.150 nan 0.000 0.502 307 D N 0.323 120.668 120.400 -0.093 0.000 2.249 307 D HA 0.123 4.764 4.640 0.000 0.000 0.205 307 D C -0.018 176.401 176.300 0.198 0.000 0.962 307 D CA 1.521 55.555 54.000 0.057 0.000 0.860 307 D CB 0.046 40.920 40.800 0.123 0.000 0.955 307 D HN 0.597 nan 8.370 nan 0.000 0.505 308 F N -0.677 119.303 119.950 0.051 0.000 2.678 308 F HA 0.544 5.071 4.527 0.000 0.000 0.308 308 F C -1.863 173.937 175.800 -0.000 0.000 1.118 308 F CA -1.429 56.622 58.000 0.084 0.000 0.959 308 F CB 0.834 40.004 39.000 0.284 0.000 1.305 308 F HN -0.374 nan 8.300 nan 0.000 0.443 309 I N 2.617 123.346 120.570 0.266 0.000 2.465 309 I HA 0.401 4.572 4.170 0.000 0.000 0.291 309 I C -0.704 175.501 176.117 0.148 0.000 1.014 309 I CA -0.854 60.500 61.300 0.089 0.000 1.093 309 I CB 2.176 40.180 38.000 0.006 0.000 1.267 309 I HN 0.632 nan 8.210 nan 0.000 0.431 310 K N 6.294 126.751 120.400 0.095 0.000 2.201 310 K HA 0.613 4.934 4.320 0.000 0.000 0.278 310 K C -1.027 175.576 176.600 0.006 0.000 1.027 310 K CA -0.299 56.025 56.287 0.061 0.000 0.909 310 K CB 0.908 33.454 32.500 0.078 0.000 1.062 310 K HN 0.463 nan 8.250 nan 0.000 0.465 311 I N 2.705 123.261 120.570 -0.022 0.000 2.354 311 I HA 0.515 4.685 4.170 0.000 0.000 0.292 311 I C 0.003 176.101 176.117 -0.033 0.000 0.989 311 I CA -0.509 60.772 61.300 -0.032 0.000 1.188 311 I CB 1.999 39.967 38.000 -0.054 0.000 1.342 311 I HN 0.768 nan 8.210 nan 0.000 0.457 312 G N 6.929 115.709 108.800 -0.034 0.000 2.163 312 G HA2 0.229 4.189 3.960 0.000 0.000 0.191 312 G HA3 0.229 4.189 3.960 0.000 0.000 0.191 312 G C -1.248 173.637 174.900 -0.025 0.000 1.517 312 G CA -0.789 44.288 45.100 -0.037 0.000 1.024 312 G HN 0.472 nan 8.290 nan 0.000 0.664 313 I N 2.118 122.666 120.570 -0.036 0.000 2.529 313 I HA 0.543 4.714 4.170 0.000 0.000 0.284 313 I C 1.037 177.133 176.117 -0.035 0.000 1.088 313 I CA 0.208 61.494 61.300 -0.023 0.000 1.062 313 I CB 1.830 39.822 38.000 -0.013 0.000 1.218 313 I HN 1.615 nan 8.210 nan 0.000 0.442 314 G N 3.822 112.607 108.800 -0.025 0.000 2.175 314 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 314 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 314 G C 0.844 175.722 174.900 -0.036 0.000 0.982 314 G CA 0.237 45.320 45.100 -0.028 0.000 0.641 314 G HN 0.863 nan 8.290 nan 0.000 0.527 315 G N 0.226 109.001 108.800 -0.041 0.000 2.796 315 G HA2 0.498 4.458 3.960 0.000 0.000 0.210 315 G HA3 0.498 4.458 3.960 0.000 0.000 0.210 315 G C 1.109 176.002 174.900 -0.012 0.000 1.146 315 G CA 0.950 46.020 45.100 -0.050 0.000 0.779 315 G HN 1.292 nan 8.290 nan 0.000 0.535 316 G N 0.652 109.457 108.800 0.008 0.000 2.630 316 G HA2 0.299 4.259 3.960 0.000 0.000 0.236 316 G HA3 0.299 4.259 3.960 0.000 0.000 0.236 316 G C 1.345 176.272 174.900 0.045 0.000 1.248 316 G CA 0.621 45.744 45.100 0.039 0.000 0.844 316 G HN 0.426 nan 8.290 nan 0.000 0.588 317 S N 0.632 116.379 115.700 0.079 0.000 2.371 317 S HA -0.142 4.328 4.470 0.000 0.000 0.224 317 S C 2.044 176.695 174.600 0.085 0.000 1.029 317 S CA 1.187 59.435 58.200 0.081 0.000 0.978 317 S CB -0.385 62.874 63.200 0.098 0.000 0.833 317 S HN 0.779 nan 8.310 nan 0.000 0.466 318 I N 0.159 120.790 120.570 0.101 0.000 3.616 318 I HA 0.338 4.508 4.170 0.000 0.000 0.306 318 I C 0.494 176.609 176.117 -0.004 0.000 1.232 318 I CA -0.647 60.665 61.300 0.020 0.000 1.182 318 I CB -1.160 36.765 38.000 -0.125 0.000 1.007 318 I HN 0.252 nan 8.210 nan 0.000 0.479 319 C N 3.071 122.379 119.300 0.013 0.000 2.493 319 C HA 0.542 5.002 4.460 0.000 0.000 0.326 319 C C 0.930 175.924 174.990 0.006 0.000 1.200 319 C CA -0.934 58.086 59.018 0.004 0.000 1.739 319 C CB 1.560 29.302 27.740 0.003 0.000 2.300 319 C HN 0.512 nan 8.230 nan 0.000 0.500 320 I N 3.276 123.847 120.570 0.002 0.000 3.595 320 I HA 0.223 4.393 4.170 0.000 0.000 0.336 320 I C 0.880 176.996 176.117 -0.001 0.000 1.402 320 I CA 0.111 61.412 61.300 0.003 0.000 1.223 320 I CB -1.829 36.173 38.000 0.003 0.000 1.455 320 I HN 0.781 nan 8.210 nan 0.000 0.456 321 T N 2.522 117.073 114.554 -0.005 0.000 3.390 321 T HA -0.270 4.080 4.350 0.000 0.000 0.385 321 T C 0.673 175.365 174.700 -0.012 0.000 0.768 321 T CA 1.109 63.202 62.100 -0.012 0.000 1.948 321 T CB -1.297 67.561 68.868 -0.016 0.000 1.746 321 T HN 0.722 nan 8.240 nan 0.000 0.630 322 R N -1.028 119.468 120.500 -0.008 0.000 3.246 322 R HA -0.119 4.222 4.340 0.000 0.000 0.260 322 R C 0.575 176.872 176.300 -0.005 0.000 1.034 322 R CA 0.791 56.887 56.100 -0.007 0.000 0.691 322 R CB -1.721 28.573 30.300 -0.010 0.000 1.186 322 R HN 0.410 nan 8.270 nan 0.000 0.416 323 E N 0.082 120.281 120.200 -0.003 0.000 2.489 323 E HA 0.063 4.413 4.350 0.000 0.000 0.193 323 E C 1.067 177.666 176.600 -0.001 0.000 1.057 323 E CA 0.566 56.966 56.400 -0.001 0.000 0.866 323 E CB 0.281 29.982 29.700 0.001 0.000 0.916 323 E HN 0.566 nan 8.360 nan 0.000 0.500 324 Q N -0.543 119.256 119.800 -0.002 0.000 2.225 324 Q HA 0.132 4.472 4.340 0.000 0.000 0.193 324 Q C 1.407 177.406 176.000 -0.002 0.000 0.990 324 Q CA 0.578 56.380 55.803 -0.002 0.000 0.841 324 Q CB 0.101 28.838 28.738 -0.001 0.000 0.941 324 Q HN 0.052 nan 8.270 nan 0.000 0.516 325 K N -0.406 119.992 120.400 -0.003 0.000 2.354 325 K HA 0.177 4.497 4.320 0.000 0.000 0.194 325 K C 0.681 177.277 176.600 -0.006 0.000 1.045 325 K CA 0.550 56.835 56.287 -0.004 0.000 1.026 325 K CB 0.893 33.392 32.500 -0.003 0.000 0.866 325 K HN 0.414 nan 8.250 nan 0.000 0.530 326 G N 2.306 111.102 108.800 -0.007 0.000 2.176 326 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 326 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 326 G C -0.096 174.796 174.900 -0.013 0.000 1.024 326 G CA 0.018 45.113 45.100 -0.009 0.000 0.755 326 G HN 0.223 nan 8.290 nan 0.000 0.507 327 I N 0.194 120.756 120.570 -0.013 0.000 2.441 327 I HA 0.729 4.899 4.170 0.000 0.000 0.295 327 I C 0.802 176.905 176.117 -0.022 0.000 0.994 327 I CA 0.296 61.587 61.300 -0.015 0.000 1.144 327 I CB 1.894 39.890 38.000 -0.008 0.000 1.314 327 I HN 0.585 nan 8.210 nan 0.000 0.445 328 G N 4.930 113.711 108.800 -0.033 0.000 2.356 328 G HA2 0.341 4.301 3.960 0.000 0.000 0.288 328 G HA3 0.341 4.301 3.960 0.000 0.000 0.288 328 G C -1.794 173.060 174.900 -0.076 0.000 1.302 328 G CA -0.922 44.149 45.100 -0.047 0.000 0.887 328 G HN 0.651 nan 8.290 nan 0.000 0.521 329 R N -0.962 119.481 120.500 -0.094 0.000 2.644 329 R HA 0.538 4.878 4.340 0.000 0.000 0.257 329 R C 0.281 176.497 176.300 -0.140 0.000 1.082 329 R CA -0.168 55.853 56.100 -0.130 0.000 0.927 329 R CB 1.276 31.486 30.300 -0.150 0.000 1.258 329 R HN 1.623 nan 8.270 nan 0.000 0.459 330 G N 1.899 110.609 108.800 -0.150 0.000 2.265 330 G HA2 -0.110 3.850 3.960 0.000 0.000 0.240 330 G HA3 -0.110 3.850 3.960 0.000 0.000 0.240 330 G C 0.542 175.305 174.900 -0.229 0.000 1.270 330 G CA -0.012 44.990 45.100 -0.163 0.000 0.901 330 G HN 0.711 nan 8.290 nan 0.000 0.507 331 Q N 2.633 122.225 119.800 -0.347 0.000 2.077 331 Q HA -0.156 4.185 4.340 0.000 0.000 0.206 331 Q C 2.733 178.362 176.000 -0.618 0.000 0.989 331 Q CA 2.659 58.154 55.803 -0.513 0.000 0.853 331 Q CB -0.417 27.866 28.738 -0.759 0.000 0.907 331 Q HN 0.712 nan 8.270 nan 0.000 0.418 332 A N -0.905 121.483 122.820 -0.720 0.000 1.858 332 A HA -0.203 4.117 4.320 0.000 0.000 0.216 332 A C 2.325 179.791 177.584 -0.196 0.000 1.190 332 A CA 2.127 53.899 52.037 -0.442 0.000 0.617 332 A CB -1.177 17.679 19.000 -0.241 0.000 0.827 332 A HN 0.502 nan 8.150 nan 0.000 0.443 333 T N 0.341 114.841 114.554 -0.091 0.000 2.788 333 T HA -0.013 4.337 4.350 0.000 0.000 0.268 333 T C 2.167 176.809 174.700 -0.097 0.000 1.044 333 T CA 1.527 63.604 62.100 -0.038 0.000 1.139 333 T CB -0.438 68.421 68.868 -0.015 0.000 0.867 333 T HN 0.605 nan 8.240 nan 0.000 0.454 334 A N 0.983 123.719 122.820 -0.139 0.000 1.877 334 A HA -0.037 4.283 4.320 0.000 0.000 0.216 334 A C 2.591 180.106 177.584 -0.114 0.000 1.186 334 A CA 1.335 53.296 52.037 -0.127 0.000 0.620 334 A CB -0.981 17.938 19.000 -0.136 0.000 0.822 334 A HN 0.355 nan 8.150 nan 0.000 0.443 335 V N 0.311 120.153 119.914 -0.120 0.000 2.307 335 V HA -0.261 3.860 4.120 0.000 0.000 0.245 335 V C 2.434 178.469 176.094 -0.098 0.000 1.045 335 V CA 1.985 64.230 62.300 -0.091 0.000 1.024 335 V CB -0.710 31.096 31.823 -0.028 0.000 0.651 335 V HN 0.566 nan 8.190 nan 0.000 0.449 336 I N 0.430 120.944 120.570 -0.093 0.000 2.163 336 I HA -0.271 3.899 4.170 0.000 0.000 0.243 336 I C 2.370 178.440 176.117 -0.077 0.000 1.085 336 I CA 2.213 63.465 61.300 -0.080 0.000 1.347 336 I CB -0.446 37.515 38.000 -0.065 0.000 1.044 336 I HN 0.391 nan 8.210 nan 0.000 0.408 337 D N 0.589 120.946 120.400 -0.072 0.000 2.097 337 D HA -0.136 4.504 4.640 0.000 0.000 0.197 337 D C 2.165 178.396 176.300 -0.116 0.000 0.984 337 D CA 1.128 55.090 54.000 -0.063 0.000 0.826 337 D CB 0.092 40.866 40.800 -0.043 0.000 0.973 337 D HN 0.046 nan 8.370 nan 0.000 0.460 338 V N -0.096 119.730 119.914 -0.148 0.000 2.343 338 V HA -0.198 3.922 4.120 0.000 0.000 0.247 338 V C 2.613 178.460 176.094 -0.412 0.000 1.051 338 V CA 1.192 63.341 62.300 -0.251 0.000 1.036 338 V CB -0.362 31.355 31.823 -0.177 0.000 0.654 338 V HN 0.153 nan 8.190 nan 0.000 0.451 339 V N 0.253 119.999 119.914 -0.279 0.000 2.343 339 V HA -0.273 3.848 4.120 0.000 0.000 0.247 339 V C 2.705 178.655 176.094 -0.239 0.000 1.051 339 V CA 2.042 64.182 62.300 -0.267 0.000 1.036 339 V CB -1.045 30.686 31.823 -0.153 0.000 0.654 339 V HN 0.570 nan 8.190 nan 0.000 0.451 340 A N -0.233 122.487 122.820 -0.167 0.000 1.883 340 A HA -0.280 4.040 4.320 0.000 0.000 0.217 340 A C 2.187 179.695 177.584 -0.126 0.000 1.186 340 A CA 2.182 54.157 52.037 -0.103 0.000 0.624 340 A CB -0.530 18.438 19.000 -0.054 0.000 0.822 340 A HN 0.554 nan 8.150 nan 0.000 0.444 341 E N -0.312 119.764 120.200 -0.206 0.000 2.106 341 E HA -0.174 4.177 4.350 0.000 0.000 0.192 341 E C 2.218 178.639 176.600 -0.299 0.000 0.984 341 E CA 1.146 57.433 56.400 -0.189 0.000 0.806 341 E CB -0.209 29.377 29.700 -0.189 0.000 0.750 341 E HN 0.418 nan 8.360 nan 0.000 0.458 342 R N 0.596 120.663 120.500 -0.721 0.000 2.081 342 R HA -0.112 4.228 4.340 0.000 0.000 0.235 342 R C 1.317 177.545 176.300 -0.121 0.000 1.131 342 R CA 1.594 57.278 56.100 -0.694 0.000 0.960 342 R CB -0.564 29.245 30.300 -0.819 0.000 0.856 342 R HN 0.224 nan 8.270 nan 0.000 0.436 343 N N 1.006 119.655 118.700 -0.085 0.000 2.270 343 N HA -0.098 4.642 4.740 0.000 0.000 0.181 343 N C 1.591 177.206 175.510 0.175 0.000 1.016 343 N CA 1.109 54.215 53.050 0.093 0.000 0.870 343 N CB -0.074 38.451 38.487 0.063 0.000 0.979 343 N HN 0.344 nan 8.380 nan 0.000 0.431 344 K N -0.235 120.231 120.400 0.110 0.000 2.062 344 K HA -0.098 4.222 4.320 0.000 0.000 0.205 344 K C 1.833 178.529 176.600 0.161 0.000 1.051 344 K CA 0.731 57.087 56.287 0.115 0.000 0.941 344 K CB -0.284 32.269 32.500 0.089 0.000 0.719 344 K HN 0.130 nan 8.250 nan 0.000 0.440 345 Y N 0.697 121.065 120.300 0.113 0.000 2.207 345 Y HA -0.273 4.277 4.550 0.001 0.000 0.287 345 Y C 2.058 178.052 175.900 0.157 0.000 1.156 345 Y CA 1.322 59.516 58.100 0.157 0.000 1.182 345 Y CB -0.166 38.474 38.460 0.300 0.000 0.979 345 Y HN 0.022 nan 8.280 nan 0.000 0.521 346 F N 1.075 121.120 119.950 0.158 0.000 2.113 346 F HA -0.144 4.383 4.527 0.001 0.000 0.297 346 F C 2.127 177.946 175.800 0.032 0.000 1.103 346 F CA 2.125 60.183 58.000 0.096 0.000 1.248 346 F CB -0.634 38.443 39.000 0.129 0.000 0.999 346 F HN 0.072 nan 8.300 nan 0.000 0.475 347 E N -0.134 120.001 120.200 -0.108 0.000 2.153 347 E HA -0.208 4.142 4.350 0.000 0.000 0.194 347 E C 2.034 178.509 176.600 -0.208 0.000 0.988 347 E CA 1.470 57.737 56.400 -0.221 0.000 0.811 347 E CB -0.193 29.477 29.700 -0.051 0.000 0.746 347 E HN 0.612 nan 8.360 nan 0.000 0.466 348 E N -0.363 119.737 120.200 -0.165 0.000 2.076 348 E HA -0.101 4.249 4.350 0.000 0.000 0.190 348 E C 2.056 178.511 176.600 -0.242 0.000 0.979 348 E CA 1.617 57.906 56.400 -0.185 0.000 0.807 348 E CB 0.149 29.735 29.700 -0.191 0.000 0.761 348 E HN 0.268 nan 8.360 nan 0.000 0.454 349 T N -4.141 110.230 114.554 -0.305 0.000 2.971 349 T HA 0.308 4.658 4.350 0.000 0.000 0.252 349 T C 1.550 176.143 174.700 -0.178 0.000 1.022 349 T CA 0.443 62.384 62.100 -0.265 0.000 0.980 349 T CB 0.972 69.609 68.868 -0.386 0.000 1.044 349 T HN 0.258 nan 8.240 nan 0.000 0.501 350 G N 1.680 110.318 108.800 -0.270 0.000 2.179 350 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 350 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 350 G C 0.001 174.950 174.900 0.082 0.000 0.977 350 G CA 0.230 45.164 45.100 -0.277 0.000 0.641 350 G HN 0.669 nan 8.290 nan 0.000 0.533 351 I N 0.532 121.221 120.570 0.198 0.000 2.321 351 I HA 0.395 4.566 4.170 0.000 0.000 0.291 351 I C 0.006 176.395 176.117 0.453 0.000 0.998 351 I CA -1.162 60.316 61.300 0.297 0.000 1.227 351 I CB 1.131 39.260 38.000 0.215 0.000 1.368 351 I HN 0.129 nan 8.210 nan 0.000 0.466 352 Y N 7.849 128.143 120.300 -0.010 0.000 2.383 352 Y HA 0.504 5.054 4.550 0.000 0.000 0.344 352 Y C -0.315 175.395 175.900 -0.317 0.000 0.986 352 Y CA -0.385 57.479 58.100 -0.394 0.000 1.175 352 Y CB 0.661 38.434 38.460 -1.146 0.000 1.152 352 Y HN 0.382 nan 8.280 nan 0.000 0.511 353 I N 9.905 130.223 120.570 -0.419 0.000 2.330 353 I HA 0.305 4.475 4.170 0.000 0.000 0.289 353 I C -2.310 173.649 176.117 -0.264 0.000 1.001 353 I CA -2.258 58.932 61.300 -0.183 0.000 1.193 353 I CB 1.279 39.254 38.000 -0.042 0.000 1.345 353 I HN 0.501 nan 8.210 nan 0.000 0.461 354 P HA 0.080 nan 4.420 nan 0.000 0.271 354 P C -0.823 176.510 177.300 0.054 0.000 1.218 354 P CA -0.151 63.030 63.100 0.135 0.000 0.780 354 P CB 0.805 32.776 31.700 0.452 0.000 0.901 355 V N 0.152 119.992 119.914 -0.123 0.000 2.769 355 V HA 0.649 4.769 4.120 0.000 0.000 0.312 355 V C -0.831 174.933 176.094 -0.550 0.000 1.061 355 V CA -0.955 61.229 62.300 -0.193 0.000 0.931 355 V CB 1.725 33.467 31.823 -0.136 0.000 1.010 355 V HN 0.699 nan 8.190 nan 0.000 0.433 356 C N 3.414 122.394 119.300 -0.533 0.000 2.345 356 C HA 0.732 5.192 4.460 0.000 0.000 0.323 356 C C 0.546 175.375 174.990 -0.267 0.000 1.276 356 C CA 0.079 58.678 59.018 -0.698 0.000 1.543 356 C CB 0.676 27.971 27.740 -0.742 0.000 2.211 356 C HN 1.209 nan 8.230 nan 0.000 0.493 357 S N 3.931 119.519 115.700 -0.188 0.000 2.400 357 S HA 0.287 4.757 4.470 0.000 0.000 0.295 357 S C -0.532 174.068 174.600 -0.001 0.000 1.113 357 S CA -0.057 58.120 58.200 -0.039 0.000 1.064 357 S CB -0.094 63.141 63.200 0.058 0.000 0.990 357 S HN 0.873 nan 8.310 nan 0.000 0.502 358 D N 3.927 124.331 120.400 0.006 0.000 2.392 358 D HA 0.607 5.247 4.640 0.000 0.000 0.228 358 D C 0.371 176.698 176.300 0.044 0.000 1.074 358 D CA 0.892 54.911 54.000 0.031 0.000 0.838 358 D CB 0.605 41.417 40.800 0.020 0.000 1.067 358 D HN 0.905 nan 8.370 nan 0.000 0.511 359 G N 1.926 110.767 108.800 0.070 0.000 2.699 359 G HA2 0.389 4.349 3.960 0.000 0.000 0.686 359 G HA3 0.389 4.349 3.960 0.000 0.000 0.686 359 G C 0.720 175.676 174.900 0.093 0.000 1.301 359 G CA 0.018 45.160 45.100 0.069 0.000 0.816 359 G HN 1.471 nan 8.290 nan 0.000 0.595 360 G N -1.349 107.498 108.800 0.078 0.000 2.176 360 G HA2 -0.106 3.854 3.960 0.000 0.000 0.253 360 G HA3 -0.106 3.854 3.960 0.000 0.000 0.253 360 G C 0.525 175.547 174.900 0.203 0.000 0.979 360 G CA 0.637 45.796 45.100 0.098 0.000 0.641 360 G HN 1.638 nan 8.290 nan 0.000 0.530 361 I N 1.919 122.579 120.570 0.150 0.000 2.363 361 I HA 0.269 4.439 4.170 0.000 0.000 0.292 361 I C 1.579 177.714 176.117 0.030 0.000 1.075 361 I CA 0.147 61.509 61.300 0.102 0.000 1.333 361 I CB 0.932 38.902 38.000 -0.050 0.000 1.415 361 I HN -0.040 nan 8.210 nan 0.000 0.502 362 V N 7.179 127.125 119.914 0.053 0.000 2.743 362 V HA 0.059 4.179 4.120 0.000 0.000 0.237 362 V C 0.018 175.785 176.094 -0.546 0.000 1.113 362 V CA 0.589 62.696 62.300 -0.322 0.000 1.141 362 V CB -0.143 31.358 31.823 -0.536 0.000 0.873 362 V HN 0.482 nan 8.190 nan 0.000 0.486 363 Y N 0.508 120.488 120.300 -0.534 0.000 2.496 363 Y HA 0.405 4.955 4.550 0.000 0.000 0.331 363 Y C 1.283 176.922 175.900 -0.435 0.000 1.140 363 Y CA -1.400 56.402 58.100 -0.497 0.000 1.166 363 Y CB 0.312 38.397 38.460 -0.624 0.000 1.249 363 Y HN -0.032 nan 8.280 nan 0.000 0.479 364 D N 0.346 120.740 120.400 -0.008 0.000 2.149 364 D HA -0.234 4.407 4.640 0.000 0.000 0.198 364 D C 1.846 178.116 176.300 -0.050 0.000 0.990 364 D CA 1.809 55.788 54.000 -0.034 0.000 0.839 364 D CB -0.397 40.430 40.800 0.045 0.000 0.948 364 D HN 0.795 nan 8.370 nan 0.000 0.460 365 Y N -0.064 120.198 120.300 -0.064 0.000 2.483 365 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 365 Y C 1.888 177.786 175.900 -0.004 0.000 1.143 365 Y CA 1.076 59.152 58.100 -0.041 0.000 1.289 365 Y CB -0.733 37.710 38.460 -0.028 0.000 0.983 365 Y HN 0.031 nan 8.280 nan 0.000 0.556 366 H N 0.340 119.051 119.070 -0.599 0.000 2.457 366 H HA -0.063 4.494 4.556 0.000 0.000 0.294 366 H C 1.969 176.913 175.328 -0.639 0.000 1.064 366 H CA 1.517 57.140 56.048 -0.708 0.000 1.330 366 H CB -0.310 29.078 29.762 -0.623 0.000 1.395 366 H HN 0.502 nan 8.280 nan 0.000 0.541 367 M N -0.404 119.031 119.600 -0.275 0.000 2.086 367 M HA -0.147 4.334 4.480 0.000 0.000 0.261 367 M C 2.175 178.356 176.300 -0.197 0.000 1.067 367 M CA 1.905 57.056 55.300 -0.249 0.000 1.116 367 M CB -0.343 32.140 32.600 -0.195 0.000 1.348 367 M HN 0.124 nan 8.290 nan 0.000 0.407 368 T N 1.378 115.864 114.554 -0.114 0.000 2.746 368 T HA -0.105 4.245 4.350 0.000 0.000 0.267 368 T C 1.866 176.517 174.700 -0.082 0.000 1.039 368 T CA 1.121 63.185 62.100 -0.058 0.000 1.142 368 T CB -0.376 68.500 68.868 0.014 0.000 0.866 368 T HN 0.290 nan 8.240 nan 0.000 0.444 369 L N 0.686 121.835 121.223 -0.124 0.000 1.994 369 L HA -0.116 4.224 4.340 0.000 0.000 0.208 369 L C 3.120 179.860 176.870 -0.217 0.000 1.071 369 L CA 1.370 56.123 54.840 -0.145 0.000 0.745 369 L CB -0.771 41.193 42.059 -0.158 0.000 0.892 369 L HN 0.263 nan 8.230 nan 0.000 0.431 370 A N 0.176 122.738 122.820 -0.430 0.000 1.917 370 A HA -0.208 4.112 4.320 0.000 0.000 0.219 370 A C 2.222 179.743 177.584 -0.106 0.000 1.182 370 A CA 1.675 53.560 52.037 -0.254 0.000 0.633 370 A CB -0.776 18.019 19.000 -0.341 0.000 0.819 370 A HN 0.383 nan 8.150 nan 0.000 0.448 371 L N -0.997 120.160 121.223 -0.110 0.000 2.027 371 L HA -0.161 4.180 4.340 0.000 0.000 0.206 371 L C 3.094 179.941 176.870 -0.039 0.000 1.074 371 L CA 1.080 55.887 54.840 -0.056 0.000 0.745 371 L CB -0.668 41.364 42.059 -0.044 0.000 0.898 371 L HN 0.420 nan 8.230 nan 0.000 0.433 372 A N -0.226 122.566 122.820 -0.045 0.000 1.978 372 A HA -0.198 4.122 4.320 0.000 0.000 0.220 372 A C 2.219 179.783 177.584 -0.034 0.000 1.170 372 A CA 1.639 53.658 52.037 -0.030 0.000 0.636 372 A CB -0.526 18.460 19.000 -0.024 0.000 0.810 372 A HN 0.402 nan 8.150 nan 0.000 0.448 373 M N -1.530 118.041 119.600 -0.048 0.000 2.659 373 M HA 0.123 4.603 4.480 0.000 0.000 0.243 373 M C 1.383 177.655 176.300 -0.045 0.000 1.111 373 M CA 0.936 56.203 55.300 -0.054 0.000 1.070 373 M CB 0.211 32.779 32.600 -0.054 0.000 1.525 373 M HN 0.646 nan 8.290 nan 0.000 0.517 374 G N -0.180 108.599 108.800 -0.035 0.000 2.229 374 G HA2 -0.112 3.848 3.960 0.000 0.000 0.189 374 G HA3 -0.112 3.848 3.960 0.000 0.000 0.189 374 G C 0.147 175.024 174.900 -0.038 0.000 1.000 374 G CA -0.233 44.849 45.100 -0.031 0.000 0.663 374 G HN 0.609 nan 8.290 nan 0.000 0.493 375 A N 0.730 123.520 122.820 -0.052 0.000 2.488 375 A HA 0.535 4.855 4.320 0.000 0.000 0.249 375 A C 1.151 178.707 177.584 -0.047 0.000 1.083 375 A CA 0.828 52.813 52.037 -0.086 0.000 0.768 375 A CB 0.261 19.206 19.000 -0.091 0.000 1.017 375 A HN 0.234 nan 8.150 nan 0.000 0.496 376 D N 0.996 121.361 120.400 -0.058 0.000 2.162 376 D HA 0.097 4.737 4.640 0.000 0.000 0.203 376 D C 0.098 176.521 176.300 0.205 0.000 0.967 376 D CA 1.639 55.704 54.000 0.108 0.000 0.840 376 D CB 0.022 40.965 40.800 0.238 0.000 0.972 376 D HN 0.634 nan 8.370 nan 0.000 0.482 377 F N -0.832 119.106 119.950 -0.020 0.000 2.686 377 F HA 0.566 5.093 4.527 0.000 0.000 0.311 377 F C -1.313 174.466 175.800 -0.036 0.000 1.128 377 F CA -1.484 56.493 58.000 -0.037 0.000 0.946 377 F CB 0.948 39.912 39.000 -0.060 0.000 1.336 377 F HN -0.394 nan 8.300 nan 0.000 0.457 378 I N 2.731 123.405 120.570 0.174 0.000 2.474 378 I HA 0.476 4.646 4.170 0.000 0.000 0.294 378 I C -0.784 175.432 176.117 0.166 0.000 1.005 378 I CA -0.860 60.486 61.300 0.075 0.000 1.113 378 I CB 2.093 40.093 38.000 -0.000 0.000 1.289 378 I HN 0.755 nan 8.210 nan 0.000 0.436 379 M N 7.044 126.720 119.600 0.127 0.000 2.205 379 M HA 0.603 5.083 4.480 0.000 0.000 0.344 379 M C -1.938 174.458 176.300 0.160 0.000 1.085 379 M CA -0.480 54.925 55.300 0.174 0.000 1.001 379 M CB 1.075 33.748 32.600 0.122 0.000 1.626 379 M HN 0.432 nan 8.290 nan 0.000 0.442 380 L N 4.226 125.604 121.223 0.260 0.000 2.381 380 L HA 0.740 5.081 4.340 0.000 0.000 0.268 380 L C 0.488 177.535 176.870 0.295 0.000 0.997 380 L CA -0.244 54.720 54.840 0.206 0.000 0.818 380 L CB 1.919 44.007 42.059 0.048 0.000 1.310 380 L HN 0.849 nan 8.230 nan 0.000 0.416 381 G N 0.074 108.968 108.800 0.157 0.000 2.764 381 G HA2 0.035 3.996 3.960 0.000 0.000 0.218 381 G HA3 0.035 3.996 3.960 0.000 0.000 0.218 381 G C 1.287 176.063 174.900 -0.207 0.000 1.304 381 G CA 0.063 45.243 45.100 0.133 0.000 0.847 381 G HN 0.534 nan 8.290 nan 0.000 0.610 382 R N -0.745 119.493 120.500 -0.438 0.000 2.119 382 R HA -0.196 4.144 4.340 0.000 0.000 0.246 382 R C 2.212 178.180 176.300 -0.552 0.000 1.146 382 R CA 1.919 57.548 56.100 -0.785 0.000 0.962 382 R CB -0.608 29.433 30.300 -0.432 0.000 0.863 382 R HN 0.414 nan 8.270 nan 0.000 0.442 383 Y N 0.065 120.058 120.300 -0.512 0.000 2.114 383 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 383 Y C 1.671 176.929 175.900 -1.071 0.000 1.165 383 Y CA 2.238 59.935 58.100 -0.671 0.000 1.148 383 Y CB -0.431 37.632 38.460 -0.662 0.000 0.972 383 Y HN 0.054 nan 8.280 nan 0.000 0.504 384 F N -0.908 118.725 119.950 -0.529 0.000 2.335 384 F HA 0.056 4.583 4.527 0.001 0.000 0.296 384 F C 2.506 177.898 175.800 -0.679 0.000 1.091 384 F CA 0.513 58.103 58.000 -0.683 0.000 1.399 384 F CB -0.689 38.253 39.000 -0.098 0.000 1.067 384 F HN 0.094 nan 8.300 nan 0.000 0.520 385 A N 0.743 123.337 122.820 -0.378 0.000 1.978 385 A HA -0.220 4.101 4.320 0.000 0.000 0.220 385 A C 2.146 179.555 177.584 -0.290 0.000 1.170 385 A CA 1.524 53.373 52.037 -0.313 0.000 0.636 385 A CB -0.674 18.020 19.000 -0.511 0.000 0.810 385 A HN 0.343 nan 8.150 nan 0.000 0.448 386 R N -1.544 118.652 120.500 -0.506 0.000 2.237 386 R HA 0.001 4.341 4.340 0.000 0.000 0.219 386 R C -0.358 175.871 176.300 -0.119 0.000 1.080 386 R CA 0.245 56.143 56.100 -0.337 0.000 0.995 386 R CB -0.222 29.792 30.300 -0.477 0.000 0.875 386 R HN 0.468 nan 8.270 nan 0.000 0.462 387 F N 0.687 120.582 119.950 -0.090 0.000 2.380 387 F HA 0.069 4.596 4.527 0.000 0.000 0.325 387 F C 1.761 177.628 175.800 0.111 0.000 1.136 387 F CA -1.571 56.393 58.000 -0.060 0.000 1.171 387 F CB 0.419 39.390 39.000 -0.049 0.000 1.230 387 F HN -0.193 nan 8.300 nan 0.000 0.554 388 E N 1.014 121.452 120.200 0.396 0.000 2.130 388 E HA -0.235 4.115 4.350 0.000 0.000 0.196 388 E C 1.420 178.149 176.600 0.215 0.000 0.998 388 E CA 1.791 58.411 56.400 0.368 0.000 0.806 388 E CB -0.062 29.816 29.700 0.297 0.000 0.738 388 E HN 0.632 nan 8.360 nan 0.000 0.459 389 E N 0.153 120.467 120.200 0.190 0.000 2.418 389 E HA -0.004 4.346 4.350 0.000 0.000 0.197 389 E C 0.382 177.049 176.600 0.112 0.000 1.026 389 E CA 0.614 57.087 56.400 0.121 0.000 0.862 389 E CB -0.079 29.672 29.700 0.085 0.000 0.799 389 E HN 0.267 nan 8.360 nan 0.000 0.518 390 S N 1.106 116.889 115.700 0.139 0.000 2.572 390 S HA 0.079 4.549 4.470 0.000 0.000 0.279 390 S C -1.556 173.085 174.600 0.068 0.000 1.341 390 S CA -1.131 57.117 58.200 0.080 0.000 1.043 390 S CB 0.878 64.105 63.200 0.046 0.000 0.887 390 S HN -0.073 nan 8.310 nan 0.000 0.516 391 P HA 0.038 nan 4.420 nan 0.000 0.244 391 P C 0.577 177.926 177.300 0.082 0.000 1.211 391 P CA 0.385 63.523 63.100 0.064 0.000 0.760 391 P CB -0.698 31.041 31.700 0.066 0.000 0.961 392 T N -2.253 112.346 114.554 0.074 0.000 2.912 392 T HA 0.481 4.832 4.350 0.000 0.000 0.280 392 T C 0.384 175.163 174.700 0.132 0.000 0.989 392 T CA -0.921 61.261 62.100 0.136 0.000 0.995 392 T CB 1.354 70.299 68.868 0.128 0.000 1.077 392 T HN -0.029 nan 8.240 nan 0.000 0.531 393 R N 0.577 121.170 120.500 0.155 0.000 2.531 393 R HA 0.461 4.802 4.340 0.000 0.000 0.273 393 R C -0.053 176.308 176.300 0.102 0.000 1.070 393 R CA -0.831 55.335 56.100 0.111 0.000 1.112 393 R CB 0.669 31.035 30.300 0.111 0.000 1.049 393 R HN 0.534 nan 8.270 nan 0.000 0.508 394 K N 1.569 121.986 120.400 0.029 0.000 2.201 394 K HA 0.339 4.660 4.320 0.000 0.000 0.278 394 K C -0.546 176.054 176.600 -0.000 0.000 1.027 394 K CA -0.631 55.642 56.287 -0.024 0.000 0.909 394 K CB 1.612 33.994 32.500 -0.196 0.000 1.062 394 K HN 0.445 nan 8.250 nan 0.000 0.465 395 V N -0.705 119.219 119.914 0.016 0.000 2.760 395 V HA 0.394 4.514 4.120 0.000 0.000 0.309 395 V C -0.368 175.681 176.094 -0.074 0.000 1.077 395 V CA -0.837 61.453 62.300 -0.016 0.000 0.910 395 V CB 1.839 33.672 31.823 0.018 0.000 1.008 395 V HN 0.636 nan 8.190 nan 0.000 0.424 396 T N 6.232 120.740 114.554 -0.076 0.000 2.794 396 T HA 0.646 4.996 4.350 0.000 0.000 0.296 396 T C -0.113 174.517 174.700 -0.117 0.000 0.949 396 T CA 0.307 62.360 62.100 -0.078 0.000 1.101 396 T CB 0.223 69.059 68.868 -0.052 0.000 0.905 396 T HN 0.640 nan 8.240 nan 0.000 0.516 397 I N 3.900 124.395 120.570 -0.125 0.000 2.476 397 I HA 0.259 4.429 4.170 0.000 0.000 0.281 397 I C -0.251 175.817 176.117 -0.081 0.000 1.040 397 I CA -0.872 60.339 61.300 -0.148 0.000 1.094 397 I CB 1.253 39.101 38.000 -0.253 0.000 1.219 397 I HN 0.592 nan 8.210 nan 0.000 0.450 398 N N 4.639 123.304 118.700 -0.059 0.000 2.754 398 N HA -0.196 4.544 4.740 0.000 0.000 0.248 398 N C 0.883 176.379 175.510 -0.023 0.000 1.093 398 N CA 1.363 54.393 53.050 -0.033 0.000 0.699 398 N CB -0.981 37.490 38.487 -0.026 0.000 1.016 398 N HN 1.119 nan 8.380 nan 0.000 0.552 399 G N -2.787 105.998 108.800 -0.025 0.000 2.234 399 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 399 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 399 G C 0.128 175.022 174.900 -0.009 0.000 0.987 399 G CA 0.434 45.526 45.100 -0.014 0.000 0.625 399 G HN 0.587 nan 8.290 nan 0.000 0.532 400 S N 0.274 115.965 115.700 -0.014 0.000 2.475 400 S HA 0.546 5.016 4.470 0.000 0.000 0.281 400 S C 0.455 175.053 174.600 -0.003 0.000 1.198 400 S CA -0.421 57.780 58.200 0.001 0.000 1.063 400 S CB 2.125 65.326 63.200 0.003 0.000 0.972 400 S HN 0.633 nan 8.310 nan 0.000 0.486 401 V N 6.051 125.983 119.914 0.029 0.000 2.439 401 V HA 0.226 4.347 4.120 0.000 0.000 0.271 401 V C 0.204 176.346 176.094 0.080 0.000 1.040 401 V CA 0.125 62.442 62.300 0.028 0.000 1.002 401 V CB -0.014 31.833 31.823 0.040 0.000 1.000 401 V HN 0.760 nan 8.190 nan 0.000 0.477 402 M N 4.671 124.297 119.600 0.044 0.000 2.821 402 M HA 0.663 5.143 4.480 0.000 0.000 0.304 402 M C -0.489 175.907 176.300 0.159 0.000 1.233 402 M CA -0.861 54.504 55.300 0.108 0.000 0.851 402 M CB 2.050 34.683 32.600 0.055 0.000 1.723 402 M HN 0.388 nan 8.290 nan 0.000 0.493 403 K N 0.537 121.075 120.400 0.230 0.000 2.426 403 K HA 0.473 4.793 4.320 0.000 0.000 0.251 403 K C -0.934 175.842 176.600 0.294 0.000 0.941 403 K CA -0.706 55.718 56.287 0.228 0.000 0.808 403 K CB 2.596 35.203 32.500 0.179 0.000 1.265 403 K HN 0.577 nan 8.250 nan 0.000 0.432 404 E N 1.014 121.381 120.200 0.279 0.000 2.390 404 E HA 0.122 4.472 4.350 0.000 0.000 0.261 404 E C -1.176 175.556 176.600 0.220 0.000 1.076 404 E CA -0.039 56.501 56.400 0.234 0.000 0.905 404 E CB 0.581 30.479 29.700 0.329 0.000 0.984 404 E HN 0.327 nan 8.360 nan 0.000 0.427 405 Y N 2.202 122.510 120.300 0.012 0.000 2.333 405 Y HA 0.304 4.855 4.550 0.000 0.000 0.319 405 Y C -2.152 173.751 175.900 0.005 0.000 1.200 405 Y CA -1.111 56.909 58.100 -0.133 0.000 1.084 405 Y CB 0.597 38.985 38.460 -0.121 0.000 1.268 405 Y HN 0.632 nan 8.280 nan 0.000 0.422 406 W N 4.616 125.601 121.300 -0.525 0.000 3.033 406 W HA 0.919 5.579 4.660 0.000 0.000 0.336 406 W C -0.439 175.745 176.519 -0.557 0.000 1.173 406 W CA -1.593 55.462 57.345 -0.483 0.000 1.185 406 W CB 0.903 30.201 29.460 -0.269 0.000 1.425 406 W HN 0.871 nan 8.180 nan 0.000 0.536 407 G N 1.035 109.703 108.800 -0.219 0.000 2.572 407 G HA2 0.206 4.167 3.960 0.000 0.000 0.261 407 G HA3 0.206 4.167 3.960 0.000 0.000 0.261 407 G C 0.310 175.201 174.900 -0.015 0.000 1.197 407 G CA -0.492 44.487 45.100 -0.202 0.000 0.870 407 G HN 0.672 nan 8.290 nan 0.000 0.548 408 E N 0.708 120.887 120.200 -0.035 0.000 2.427 408 E HA -0.027 4.324 4.350 0.000 0.000 0.196 408 E C 2.141 178.784 176.600 0.072 0.000 1.028 408 E CA 0.635 57.059 56.400 0.039 0.000 0.864 408 E CB 0.339 30.051 29.700 0.019 0.000 0.813 408 E HN 0.523 nan 8.360 nan 0.000 0.514 409 G N 1.214 110.040 108.800 0.044 0.000 3.189 409 G HA2 -0.013 3.947 3.960 0.000 0.000 0.225 409 G HA3 -0.013 3.947 3.960 0.000 0.000 0.225 409 G C 0.551 175.474 174.900 0.039 0.000 1.159 409 G CA 0.078 45.203 45.100 0.042 0.000 0.763 409 G HN 0.169 nan 8.290 nan 0.000 0.549 410 S N 0.108 115.842 115.700 0.057 0.000 2.610 410 S HA 0.464 4.934 4.470 0.000 0.000 0.273 410 S C 0.548 175.159 174.600 0.019 0.000 1.274 410 S CA -0.059 58.162 58.200 0.035 0.000 1.023 410 S CB 1.540 64.772 63.200 0.054 0.000 0.962 410 S HN 0.423 nan 8.310 nan 0.000 0.523 411 S N 1.415 117.104 115.700 -0.019 0.000 2.503 411 S HA 0.420 4.890 4.470 0.000 0.000 0.317 411 S C 0.517 175.070 174.600 -0.079 0.000 1.162 411 S CA -0.245 57.933 58.200 -0.036 0.000 1.124 411 S CB -0.583 62.591 63.200 -0.043 0.000 1.207 411 S HN 1.247 nan 8.310 nan 0.000 0.538 412 R N 0.934 121.401 120.500 -0.056 0.000 1.495 412 R HA 0.010 4.350 4.340 0.000 0.000 0.030 412 R C 1.245 177.549 176.300 0.006 0.000 0.818 412 R CA 0.354 56.391 56.100 -0.106 0.000 3.515 412 R CB -1.153 28.964 30.300 -0.304 0.000 0.715 412 R HN 0.552 nan 8.270 nan 0.000 0.581 413 A N 1.420 124.296 122.820 0.092 0.000 1.943 413 A HA 0.250 4.571 4.320 0.000 0.000 0.213 413 A C 1.899 179.666 177.584 0.306 0.000 1.181 413 A CA 0.788 52.967 52.037 0.236 0.000 0.653 413 A CB -0.234 18.933 19.000 0.278 0.000 0.833 413 A HN 0.300 nan 8.150 nan 0.000 0.451 414 R N 0.345 120.966 120.500 0.201 0.000 2.235 414 R HA 0.042 4.382 4.340 0.000 0.000 0.213 414 R C -0.101 176.270 176.300 0.118 0.000 1.059 414 R CA 0.848 57.065 56.100 0.195 0.000 0.997 414 R CB -0.054 30.302 30.300 0.092 0.000 0.884 414 R HN 0.371 nan 8.270 nan 0.000 0.462 415 N N 0.873 119.617 118.700 0.072 0.000 2.458 415 N HA 0.005 4.745 4.740 0.000 0.000 0.274 415 N C -0.063 175.419 175.510 -0.045 0.000 1.242 415 N CA -0.161 52.850 53.050 -0.064 0.000 0.904 415 N CB 0.197 38.649 38.487 -0.059 0.000 1.206 415 N HN 0.248 nan 8.380 nan 0.000 0.510 432 G N 0.700 109.499 108.800 -0.002 0.000 3.022 432 G HA2 0.653 4.613 3.960 0.000 0.000 0.284 432 G HA3 0.653 4.613 3.960 0.000 0.000 0.284 432 G C -0.630 174.262 174.900 -0.014 0.000 1.375 432 G CA -0.166 44.926 45.100 -0.014 0.000 0.902 432 G HN -0.046 nan 8.290 nan 0.000 0.538 433 V N -0.846 119.052 119.914 -0.026 0.000 3.145 433 V HA 0.640 4.760 4.120 0.000 0.000 0.311 433 V C -1.056 175.024 176.094 -0.023 0.000 1.238 433 V CA -0.827 61.460 62.300 -0.021 0.000 1.066 433 V CB 2.159 33.974 31.823 -0.013 0.000 1.144 433 V HN 0.708 nan 8.190 nan 0.000 0.465 434 D N -0.275 120.109 120.400 -0.026 0.000 2.457 434 D HA 0.781 5.421 4.640 0.000 0.000 0.240 434 D C -0.675 175.581 176.300 -0.074 0.000 1.041 434 D CA 0.322 54.304 54.000 -0.029 0.000 0.861 434 D CB 2.379 43.135 40.800 -0.075 0.000 1.394 434 D HN 0.915 nan 8.370 nan 0.000 0.473 435 S N 0.809 116.430 115.700 -0.133 0.000 2.680 435 S HA 0.476 4.947 4.470 0.000 0.000 0.276 435 S C -1.725 172.675 174.600 -0.333 0.000 1.189 435 S CA -0.815 57.279 58.200 -0.178 0.000 0.909 435 S CB 0.661 63.877 63.200 0.027 0.000 1.227 435 S HN 0.399 nan 8.310 nan 0.000 0.501 436 Y N -0.153 120.229 120.300 0.136 0.000 2.536 436 Y HA 0.781 5.331 4.550 0.001 0.000 0.347 436 Y C 0.019 175.975 175.900 0.095 0.000 1.000 436 Y CA -0.755 57.419 58.100 0.124 0.000 1.051 436 Y CB 2.162 40.675 38.460 0.088 0.000 1.259 436 Y HN 0.848 nan 8.280 nan 0.000 0.468 437 V N -0.848 119.202 119.914 0.226 0.000 3.040 437 V HA 0.750 4.870 4.120 0.000 0.000 0.312 437 V C -2.965 173.179 176.094 0.085 0.000 1.115 437 V CA -3.075 59.275 62.300 0.084 0.000 0.998 437 V CB 2.119 33.902 31.823 -0.066 0.000 1.042 437 V HN 0.543 nan 8.190 nan 0.000 0.433 438 P HA 0.127 nan 4.420 nan 0.000 0.271 438 P C -1.204 176.139 177.300 0.071 0.000 1.216 438 P CA 0.106 63.240 63.100 0.057 0.000 0.776 438 P CB 0.449 32.162 31.700 0.022 0.000 0.881 439 Y N 2.992 123.294 120.300 0.005 0.000 2.465 439 Y HA 0.282 4.832 4.550 0.000 0.000 0.331 439 Y C 0.964 176.880 175.900 0.026 0.000 1.102 439 Y CA -0.055 58.056 58.100 0.018 0.000 1.358 439 Y CB 0.491 38.968 38.460 0.029 0.000 1.213 439 Y HN 0.513 nan 8.280 nan 0.000 0.525 440 A N 4.355 126.881 122.820 -0.490 0.000 2.431 440 A HA 0.578 4.899 4.320 0.000 0.000 0.239 440 A C 1.205 178.469 177.584 -0.533 0.000 1.230 440 A CA 0.522 52.344 52.037 -0.359 0.000 0.928 440 A CB -0.743 18.223 19.000 -0.057 0.000 1.006 440 A HN 1.609 nan 8.150 nan 0.000 0.520 441 G N 0.098 108.223 108.800 -1.125 0.000 2.466 441 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 441 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 441 G C -0.759 173.960 174.900 -0.302 0.000 1.237 441 G CA -0.451 44.254 45.100 -0.658 0.000 0.954 441 G HN 0.291 nan 8.290 nan 0.000 0.580 442 K N 0.637 120.896 120.400 -0.235 0.000 2.298 442 K HA 0.332 4.652 4.320 0.000 0.000 0.280 442 K C 1.641 177.922 176.600 -0.533 0.000 1.032 442 K CA -0.131 56.013 56.287 -0.238 0.000 0.958 442 K CB 1.462 33.878 32.500 -0.140 0.000 0.978 442 K HN 0.605 nan 8.250 nan 0.000 0.472 443 L N 3.440 124.325 121.223 -0.562 0.000 2.012 443 L HA -0.267 4.073 4.340 0.000 0.000 0.210 443 L C 2.482 179.060 176.870 -0.485 0.000 1.073 443 L CA 1.838 56.178 54.840 -0.833 0.000 0.748 443 L CB -0.167 41.760 42.059 -0.219 0.000 0.891 443 L HN 0.692 nan 8.230 nan 0.000 0.431 444 K N -0.322 119.925 120.400 -0.256 0.000 2.044 444 K HA -0.253 4.067 4.320 0.000 0.000 0.210 444 K C 1.687 178.190 176.600 -0.160 0.000 1.049 444 K CA 2.214 58.409 56.287 -0.153 0.000 0.927 444 K CB -0.213 32.227 32.500 -0.100 0.000 0.713 444 K HN 0.470 nan 8.250 nan 0.000 0.443 445 D N 0.323 120.603 120.400 -0.199 0.000 2.117 445 D HA -0.142 4.498 4.640 0.000 0.000 0.198 445 D C 1.726 177.923 176.300 -0.171 0.000 0.982 445 D CA 0.882 54.787 54.000 -0.160 0.000 0.828 445 D CB -0.350 40.358 40.800 -0.153 0.000 0.967 445 D HN 0.325 nan 8.370 nan 0.000 0.464 446 N N 0.618 119.136 118.700 -0.303 0.000 2.106 446 N HA -0.093 4.647 4.740 0.000 0.000 0.188 446 N C 2.107 177.601 175.510 -0.028 0.000 1.029 446 N CA 0.623 53.536 53.050 -0.228 0.000 0.848 446 N CB -0.137 38.045 38.487 -0.508 0.000 1.007 446 N HN 0.036 nan 8.380 nan 0.000 0.423 447 V N 1.855 121.750 119.914 -0.032 0.000 2.490 447 V HA -0.186 3.934 4.120 0.000 0.000 0.250 447 V C 2.378 178.497 176.094 0.041 0.000 1.061 447 V CA 1.456 63.821 62.300 0.109 0.000 1.064 447 V CB -0.479 31.418 31.823 0.123 0.000 0.670 447 V HN 0.363 nan 8.190 nan 0.000 0.461 448 E N 0.251 120.446 120.200 -0.009 0.000 2.047 448 E HA -0.203 4.147 4.350 0.000 0.000 0.191 448 E C 2.301 178.900 176.600 -0.002 0.000 0.987 448 E CA 1.306 57.700 56.400 -0.011 0.000 0.799 448 E CB -0.201 29.480 29.700 -0.030 0.000 0.752 448 E HN 0.555 nan 8.360 nan 0.000 0.449 449 A N 0.599 123.417 122.820 -0.004 0.000 1.858 449 A HA -0.180 4.141 4.320 0.000 0.000 0.216 449 A C 2.405 180.004 177.584 0.025 0.000 1.190 449 A CA 1.930 53.971 52.037 0.006 0.000 0.617 449 A CB -0.740 18.261 19.000 0.001 0.000 0.827 449 A HN 0.281 nan 8.150 nan 0.000 0.443 450 S N 0.011 115.743 115.700 0.054 0.000 2.353 450 S HA -0.141 4.329 4.470 0.000 0.000 0.222 450 S C 1.820 176.427 174.600 0.012 0.000 1.035 450 S CA 1.668 59.900 58.200 0.052 0.000 1.025 450 S CB -0.540 62.712 63.200 0.086 0.000 0.902 450 S HN 0.499 nan 8.310 nan 0.000 0.440 451 L N 1.611 122.839 121.223 0.008 0.000 2.201 451 L HA -0.092 4.248 4.340 0.000 0.000 0.212 451 L C 2.179 179.049 176.870 -0.002 0.000 1.105 451 L CA 0.708 55.546 54.840 -0.003 0.000 0.775 451 L CB -0.683 41.376 42.059 0.001 0.000 0.913 451 L HN 0.295 nan 8.230 nan 0.000 0.440 452 N N 0.552 119.253 118.700 0.002 0.000 2.142 452 N HA -0.194 4.546 4.740 0.000 0.000 0.186 452 N C 1.817 177.327 175.510 0.000 0.000 1.023 452 N CA 1.169 54.219 53.050 -0.001 0.000 0.852 452 N CB -0.072 38.414 38.487 -0.002 0.000 0.998 452 N HN 0.325 nan 8.380 nan 0.000 0.424 453 K N 1.080 121.483 120.400 0.005 0.000 2.057 453 K HA -0.060 4.260 4.320 0.000 0.000 0.207 453 K C 1.881 178.485 176.600 0.007 0.000 1.049 453 K CA 0.857 57.148 56.287 0.007 0.000 0.931 453 K CB 0.053 32.564 32.500 0.018 0.000 0.714 453 K HN -0.108 nan 8.250 nan 0.000 0.440 454 V N 1.646 121.561 119.914 0.002 0.000 2.343 454 V HA -0.253 3.867 4.120 0.000 0.000 0.247 454 V C 2.120 178.212 176.094 -0.004 0.000 1.051 454 V CA 1.880 64.178 62.300 -0.003 0.000 1.036 454 V CB -0.380 31.432 31.823 -0.019 0.000 0.654 454 V HN 0.352 nan 8.190 nan 0.000 0.451 455 K N 0.028 120.425 120.400 -0.004 0.000 2.026 455 K HA -0.168 4.153 4.320 0.000 0.000 0.208 455 K C 2.518 179.115 176.600 -0.004 0.000 1.048 455 K CA 1.659 57.943 56.287 -0.005 0.000 0.929 455 K CB -0.443 32.054 32.500 -0.005 0.000 0.713 455 K HN 0.409 nan 8.250 nan 0.000 0.439 456 S N 0.407 116.105 115.700 -0.004 0.000 2.353 456 S HA -0.175 4.296 4.470 0.000 0.000 0.222 456 S C 1.943 176.540 174.600 -0.005 0.000 1.035 456 S CA 2.074 60.271 58.200 -0.005 0.000 1.025 456 S CB -0.463 62.734 63.200 -0.006 0.000 0.902 456 S HN 0.290 nan 8.310 nan 0.000 0.440 457 T N 2.369 116.922 114.554 -0.002 0.000 2.746 457 T HA -0.056 4.294 4.350 0.000 0.000 0.267 457 T C 1.853 176.553 174.700 0.000 0.000 1.039 457 T CA 1.727 63.827 62.100 -0.000 0.000 1.142 457 T CB -0.363 68.511 68.868 0.010 0.000 0.866 457 T HN 0.411 nan 8.240 nan 0.000 0.444 458 M N 0.400 120.000 119.600 -0.000 0.000 2.149 458 M HA -0.127 4.353 4.480 0.000 0.000 0.261 458 M C 2.545 178.844 176.300 -0.002 0.000 1.064 458 M CA 1.249 56.549 55.300 -0.001 0.000 1.102 458 M CB -0.634 31.964 32.600 -0.003 0.000 1.369 458 M HN 0.331 nan 8.290 nan 0.000 0.408 459 c N 0.219 118.817 118.600 -0.003 0.000 2.446 459 c HA -0.085 4.485 4.570 0.000 0.000 0.279 459 c C 2.157 176.245 174.090 -0.004 0.000 1.366 459 c CA 0.871 57.198 56.329 -0.004 0.000 1.763 459 c CB -1.595 40.913 42.510 -0.005 0.000 1.929 459 c HN 0.595 nan 8.230 nan 0.000 0.509 460 N N -0.229 118.469 118.700 -0.005 0.000 2.223 460 N HA -0.132 4.608 4.740 0.000 0.000 0.185 460 N C 1.197 176.706 175.510 -0.003 0.000 1.016 460 N CA 1.462 54.509 53.050 -0.006 0.000 0.863 460 N CB -0.131 38.351 38.487 -0.009 0.000 0.983 460 N HN 0.485 nan 8.380 nan 0.000 0.429 461 C N -0.189 119.111 119.300 -0.001 0.000 2.626 461 C HA 0.346 4.806 4.460 0.000 0.000 0.266 461 C C 1.482 176.473 174.990 0.002 0.000 1.317 461 C CA -0.020 58.999 59.018 0.002 0.000 1.716 461 C CB -1.123 26.620 27.740 0.005 0.000 1.819 461 C HN 0.625 nan 8.230 nan 0.000 0.578 462 G N 0.940 109.740 108.800 0.000 0.000 2.225 462 G HA2 0.079 4.040 3.960 0.000 0.000 0.264 462 G HA3 0.079 4.040 3.960 0.000 0.000 0.264 462 G C -0.135 174.765 174.900 0.000 0.000 1.060 462 G CA 0.298 45.398 45.100 0.000 0.000 0.833 462 G HN 1.011 nan 8.290 nan 0.000 0.498 463 A N -0.353 122.467 122.820 -0.001 0.000 2.356 463 A HA 0.806 5.126 4.320 0.000 0.000 0.310 463 A C 0.726 178.308 177.584 -0.003 0.000 1.075 463 A CA -0.620 51.416 52.037 -0.001 0.000 0.746 463 A CB 1.104 20.103 19.000 -0.000 0.000 1.221 463 A HN 0.504 nan 8.150 nan 0.000 0.443 464 L N 1.401 122.622 121.223 -0.004 0.000 2.590 464 L HA 0.173 4.514 4.340 0.000 0.000 0.227 464 L C 1.116 177.981 176.870 -0.007 0.000 1.099 464 L CA 1.585 56.421 54.840 -0.006 0.000 0.872 464 L CB -0.618 41.437 42.059 -0.006 0.000 1.088 464 L HN 0.958 nan 8.230 nan 0.000 0.479 465 T N -5.171 109.379 114.554 -0.007 0.000 2.883 465 T HA 0.481 4.832 4.350 0.000 0.000 0.296 465 T C 1.250 175.947 174.700 -0.005 0.000 1.117 465 T CA -0.582 61.513 62.100 -0.008 0.000 1.006 465 T CB 1.759 70.619 68.868 -0.013 0.000 1.191 465 T HN -0.094 nan 8.240 nan 0.000 0.508 466 I N 0.857 121.426 120.570 -0.002 0.000 2.226 466 I HA -0.004 4.166 4.170 0.000 0.000 0.245 466 I C -0.844 175.275 176.117 0.005 0.000 1.100 466 I CA 0.819 62.122 61.300 0.004 0.000 1.374 466 I CB -1.013 36.996 38.000 0.016 0.000 1.057 466 I HN 0.519 nan 8.210 nan 0.000 0.413 467 P HA -0.169 nan 4.420 nan 0.000 0.218 467 P C 1.509 178.809 177.300 -0.000 0.000 1.149 467 P CA 1.360 64.457 63.100 -0.005 0.000 0.817 467 P CB -0.000 31.684 31.700 -0.026 0.000 0.785 468 Q N -1.133 118.666 119.800 -0.002 0.000 2.079 468 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 468 Q C 2.067 178.069 176.000 0.003 0.000 0.974 468 Q CA 0.980 56.783 55.803 0.001 0.000 0.840 468 Q CB -0.794 27.943 28.738 -0.001 0.000 0.898 468 Q HN 0.161 nan 8.270 nan 0.000 0.430 469 L N 1.133 122.357 121.223 0.002 0.000 2.012 469 L HA -0.246 4.094 4.340 0.000 0.000 0.210 469 L C 2.008 178.879 176.870 0.002 0.000 1.073 469 L CA 1.872 56.712 54.840 0.001 0.000 0.748 469 L CB -0.383 41.675 42.059 -0.002 0.000 0.891 469 L HN 0.183 nan 8.230 nan 0.000 0.431 470 Q N -1.483 118.319 119.800 0.004 0.000 2.226 470 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 470 Q C 2.324 178.330 176.000 0.010 0.000 0.975 470 Q CA 1.494 57.301 55.803 0.006 0.000 0.866 470 Q CB -0.208 28.538 28.738 0.014 0.000 0.915 470 Q HN 0.632 nan 8.270 nan 0.000 0.440 471 S N 0.400 116.108 115.700 0.012 0.000 2.404 471 S HA -0.005 4.465 4.470 0.000 0.000 0.223 471 S C 1.564 176.172 174.600 0.014 0.000 1.040 471 S CA 0.504 58.714 58.200 0.016 0.000 0.957 471 S CB 0.241 63.451 63.200 0.017 0.000 0.826 471 S HN 0.205 nan 8.310 nan 0.000 0.491 472 K N 1.145 121.551 120.400 0.011 0.000 2.356 472 K HA 0.381 4.701 4.320 0.000 0.000 0.195 472 K C 0.647 177.253 176.600 0.010 0.000 1.037 472 K CA 0.283 56.577 56.287 0.010 0.000 1.014 472 K CB 0.087 32.592 32.500 0.008 0.000 0.815 472 K HN 0.369 nan 8.250 nan 0.000 0.507 473 A N 2.508 125.334 122.820 0.009 0.000 2.546 473 A HA -0.017 4.303 4.320 0.000 0.000 0.243 473 A C -0.381 177.212 177.584 0.016 0.000 1.063 473 A CA 0.461 52.505 52.037 0.011 0.000 0.757 473 A CB 0.026 19.029 19.000 0.006 0.000 0.991 473 A HN 0.147 nan 8.150 nan 0.000 0.503 474 K N 2.675 123.088 120.400 0.021 0.000 2.389 474 K HA 0.493 4.813 4.320 0.000 0.000 0.261 474 K C -1.211 175.415 176.600 0.043 0.000 1.014 474 K CA 0.089 56.393 56.287 0.028 0.000 0.920 474 K CB 1.233 33.747 32.500 0.023 0.000 1.149 474 K HN 0.646 nan 8.250 nan 0.000 0.444 475 I N 1.814 122.419 120.570 0.057 0.000 2.378 475 I HA 0.201 4.371 4.170 0.000 0.000 0.291 475 I C 0.176 176.383 176.117 0.150 0.000 0.992 475 I CA -0.608 60.753 61.300 0.102 0.000 1.154 475 I CB 1.982 40.023 38.000 0.069 0.000 1.315 475 I HN 0.414 nan 8.210 nan 0.000 0.448 476 T N 6.743 121.398 114.554 0.167 0.000 2.863 476 T HA 0.568 4.918 4.350 0.000 0.000 0.285 476 T C -0.425 174.308 174.700 0.056 0.000 1.009 476 T CA -0.473 61.691 62.100 0.106 0.000 0.989 476 T CB 1.048 69.939 68.868 0.040 0.000 1.004 476 T HN 0.348 nan 8.240 nan 0.000 0.455 477 L N 3.890 125.037 121.223 -0.127 0.000 2.453 477 L HA 0.592 4.933 4.340 0.000 0.000 0.261 477 L C -0.344 176.386 176.870 -0.233 0.000 1.179 477 L CA -0.649 53.921 54.840 -0.449 0.000 0.813 477 L CB 1.383 43.132 42.059 -0.517 0.000 1.110 477 L HN 0.400 nan 8.230 nan 0.000 0.466 478 V N 0.944 120.717 119.914 -0.234 0.000 2.628 478 V HA 0.275 4.396 4.120 0.000 0.000 0.306 478 V C 0.102 176.139 176.094 -0.095 0.000 1.045 478 V CA -0.773 61.461 62.300 -0.111 0.000 0.905 478 V CB 2.028 33.817 31.823 -0.057 0.000 0.997 478 V HN 0.922 nan 8.190 nan 0.000 0.436 479 S N 2.245 117.913 115.700 -0.055 0.000 2.573 479 S HA 0.047 4.517 4.470 0.000 0.000 0.277 479 S C 1.493 176.083 174.600 -0.016 0.000 1.346 479 S CA 0.212 58.392 58.200 -0.033 0.000 1.034 479 S CB 1.036 64.225 63.200 -0.019 0.000 0.879 479 S HN 1.190 nan 8.310 nan 0.000 0.528 480 S N 1.965 117.664 115.700 -0.002 0.000 2.399 480 S HA -0.122 4.348 4.470 0.000 0.000 0.231 480 S C 1.662 176.270 174.600 0.013 0.000 1.022 480 S CA 1.080 59.287 58.200 0.012 0.000 0.983 480 S CB -1.044 62.166 63.200 0.017 0.000 0.803 480 S HN 0.618 nan 8.310 nan 0.000 0.480 481 V N 2.164 122.082 119.914 0.007 0.000 2.343 481 V HA -0.162 3.958 4.120 0.000 0.000 0.247 481 V C 2.908 179.007 176.094 0.007 0.000 1.051 481 V CA 2.129 64.433 62.300 0.007 0.000 1.036 481 V CB -1.201 30.624 31.823 0.003 0.000 0.654 481 V HN 0.580 nan 8.190 nan 0.000 0.451 482 S N -0.033 115.669 115.700 0.002 0.000 2.359 482 S HA -0.173 4.297 4.470 0.000 0.000 0.224 482 S C 1.871 176.477 174.600 0.011 0.000 1.035 482 S CA 1.849 60.049 58.200 0.000 0.000 1.018 482 S CB -0.372 62.823 63.200 -0.008 0.000 0.876 482 S HN 0.513 nan 8.310 nan 0.000 0.448 483 I N 1.272 121.854 120.570 0.021 0.000 2.179 483 I HA -0.113 4.057 4.170 0.000 0.000 0.242 483 I C 1.728 177.870 176.117 0.042 0.000 1.088 483 I CA 0.959 62.284 61.300 0.042 0.000 1.357 483 I CB -0.407 37.626 38.000 0.056 0.000 1.051 483 I HN 0.126 nan 8.210 nan 0.000 0.409 484 V N 2.008 121.942 119.914 0.033 0.000 3.488 484 V HA -0.143 3.977 4.120 0.000 0.000 0.273 484 V C 0.860 176.968 176.094 0.024 0.000 1.209 484 V CA 0.497 62.816 62.300 0.031 0.000 1.179 484 V CB -2.411 29.427 31.823 0.024 0.000 0.842 484 V HN 0.691 nan 8.190 nan 0.000 0.515 485 E N 0.000 120.212 120.200 0.020 0.000 2.725 485 E HA 0.000 4.350 4.350 0.000 0.000 0.291 485 E CA 0.000 56.407 56.400 0.012 0.000 0.976 485 E CB 0.000 29.707 29.700 0.012 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440