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_C 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 GIGGGSICXX XEQKGIGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RARNWXXXXX XXXXXXXXXX XXDSYVPYAG 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 0.000 177.434 177.584 -0.250 0.000 1.274 2 A CA 0.000 51.930 52.037 -0.179 0.000 0.836 2 A CB 0.000 18.825 19.000 -0.292 0.000 0.831 3 K N 1.070 121.250 120.400 -0.367 0.000 2.185 3 K HA 0.680 5.000 4.320 0.001 0.000 0.269 3 K C -1.639 174.612 176.600 -0.581 0.000 0.987 3 K CA -0.262 55.817 56.287 -0.346 0.000 0.865 3 K CB 0.690 33.019 32.500 -0.285 0.000 1.090 3 K HN 0.610 nan 8.250 nan 0.000 0.450 4 Y N 1.798 121.935 120.300 -0.273 0.000 2.587 4 Y HA 0.357 4.908 4.550 0.001 0.000 0.337 4 Y C -0.761 174.888 175.900 -0.418 0.000 1.065 4 Y CA -0.742 57.222 58.100 -0.227 0.000 1.126 4 Y CB 1.279 39.695 38.460 -0.072 0.000 1.279 4 Y HN 0.417 nan 8.280 nan 0.000 0.489 5 Y N 0.254 120.655 120.300 0.168 0.000 2.446 5 Y HA 0.281 4.832 4.550 0.001 0.000 0.338 5 Y C 0.952 176.902 175.900 0.083 0.000 1.055 5 Y CA -1.019 57.138 58.100 0.094 0.000 1.101 5 Y CB 0.962 39.456 38.460 0.056 0.000 1.221 5 Y HN 0.586 nan 8.280 nan 0.000 0.460 6 N N 1.082 119.898 118.700 0.194 0.000 2.443 6 N HA -0.135 4.606 4.740 0.001 0.000 0.184 6 N C -0.048 175.535 175.510 0.121 0.000 1.037 6 N CA 0.941 54.066 53.050 0.124 0.000 0.896 6 N CB 0.298 38.843 38.487 0.097 0.000 0.959 6 N HN 0.765 nan 8.380 nan 0.000 0.442 7 E N 0.127 120.416 120.200 0.149 0.000 2.356 7 E HA 0.325 4.675 4.350 0.001 0.000 0.275 7 E C -2.651 173.982 176.600 0.055 0.000 0.904 7 E CA -1.712 54.752 56.400 0.107 0.000 0.757 7 E CB 2.191 31.968 29.700 0.129 0.000 1.232 7 E HN -0.132 nan 8.360 nan 0.000 0.442 8 P HA 0.147 nan 4.420 nan 0.000 0.274 8 P C -0.105 176.981 177.300 -0.355 0.000 1.231 8 P CA -0.514 62.490 63.100 -0.160 0.000 0.790 8 P CB 0.385 31.975 31.700 -0.183 0.000 0.951 9 C N 1.924 121.037 119.300 -0.312 0.000 2.604 9 C HA 0.554 5.015 4.460 0.001 0.000 0.396 9 C C 0.225 174.953 174.990 -0.437 0.000 1.282 9 C CA -0.486 58.365 59.018 -0.280 0.000 2.292 9 C CB -1.027 26.599 27.740 -0.190 0.000 2.633 9 C HN 0.609 nan 8.230 nan 0.000 0.620 10 H N -0.514 118.553 119.070 -0.006 0.000 2.834 10 H HA 0.706 5.262 4.556 0.001 0.000 0.369 10 H C 0.528 175.847 175.328 -0.016 0.000 1.174 10 H CA 0.008 56.064 56.048 0.012 0.000 1.165 10 H CB 1.490 31.287 29.762 0.058 0.000 1.820 10 H HN 0.928 nan 8.280 nan 0.000 0.558 11 T N -2.004 112.615 114.554 0.107 0.000 2.897 11 T HA 0.241 4.592 4.350 0.001 0.000 0.278 11 T C 0.941 175.678 174.700 0.062 0.000 0.981 11 T CA -0.694 61.373 62.100 -0.055 0.000 0.973 11 T CB 0.550 69.397 68.868 -0.036 0.000 1.092 11 T HN 0.500 nan 8.240 nan 0.000 0.543 12 F N 0.427 120.341 119.950 -0.059 0.000 2.269 12 F HA -0.018 4.510 4.527 0.001 0.000 0.301 12 F C 2.488 178.320 175.800 0.053 0.000 1.082 12 F CA 0.885 58.791 58.000 -0.158 0.000 1.360 12 F CB -0.427 38.082 39.000 -0.820 0.000 1.041 12 F HN 0.616 nan 8.300 nan 0.000 0.512 13 N N 0.033 118.892 118.700 0.266 0.000 2.573 13 N HA -0.128 4.612 4.740 0.001 0.000 0.187 13 N C 0.896 176.587 175.510 0.302 0.000 1.107 13 N CA 0.395 53.707 53.050 0.437 0.000 0.918 13 N CB -0.086 38.618 38.487 0.363 0.000 0.966 13 N HN 0.419 nan 8.380 nan 0.000 0.448 14 E N -0.597 119.714 120.200 0.184 0.000 2.479 14 E HA 0.031 4.382 4.350 0.001 0.000 0.193 14 E C -0.709 175.701 176.600 -0.317 0.000 1.049 14 E CA 0.170 56.517 56.400 -0.087 0.000 0.870 14 E CB 0.388 29.959 29.700 -0.215 0.000 0.944 14 E HN 0.352 nan 8.360 nan 0.000 0.492 15 Y N -0.036 120.363 120.300 0.164 0.000 2.524 15 Y HA 0.540 5.091 4.550 0.001 0.000 0.344 15 Y C -0.116 175.874 175.900 0.150 0.000 1.012 15 Y CA -0.889 57.290 58.100 0.132 0.000 1.068 15 Y CB 1.607 40.154 38.460 0.145 0.000 1.249 15 Y HN -0.191 nan 8.280 nan 0.000 0.468 16 L N 2.403 123.768 121.223 0.237 0.000 2.393 16 L HA 0.550 4.891 4.340 0.001 0.000 0.260 16 L C -1.342 175.586 176.870 0.096 0.000 1.002 16 L CA -0.955 53.945 54.840 0.100 0.000 0.818 16 L CB 2.585 44.649 42.059 0.007 0.000 1.369 16 L HN 0.450 nan 8.230 nan 0.000 0.412 17 L N 2.612 123.861 121.223 0.044 0.000 2.309 17 L HA 0.519 4.859 4.340 0.001 0.000 0.282 17 L C -0.541 176.335 176.870 0.010 0.000 1.036 17 L CA -0.376 54.486 54.840 0.036 0.000 0.806 17 L CB 1.753 43.829 42.059 0.028 0.000 1.220 17 L HN 0.381 nan 8.230 nan 0.000 0.429 18 I N 4.172 124.751 120.570 0.015 0.000 2.321 18 I HA 0.295 4.466 4.170 0.001 0.000 0.291 18 I C -1.997 174.121 176.117 0.002 0.000 0.998 18 I CA -1.955 59.348 61.300 0.005 0.000 1.227 18 I CB 1.592 39.597 38.000 0.009 0.000 1.368 18 I HN 0.312 nan 8.210 nan 0.000 0.466 19 P HA 0.034 nan 4.420 nan 0.000 0.266 19 P C 0.074 177.373 177.300 -0.002 0.000 1.193 19 P CA 0.060 63.157 63.100 -0.005 0.000 0.770 19 P CB 0.605 32.299 31.700 -0.009 0.000 0.836 20 G N 1.172 109.971 108.800 -0.001 0.000 3.075 20 G HA2 0.501 4.462 3.960 0.001 0.000 0.253 20 G HA3 0.501 4.462 3.960 0.001 0.000 0.253 20 G C -1.248 173.651 174.900 -0.001 0.000 1.353 20 G CA -0.650 44.451 45.100 0.000 0.000 1.051 20 G HN 0.519 nan 8.290 nan 0.000 0.553 21 L N 1.058 122.281 121.223 -0.000 0.000 2.369 21 L HA 0.481 4.821 4.340 0.001 0.000 0.279 21 L C 0.158 177.027 176.870 -0.002 0.000 1.108 21 L CA -0.194 54.646 54.840 -0.001 0.000 0.852 21 L CB 0.610 42.669 42.059 -0.000 0.000 1.169 21 L HN 0.178 nan 8.230 nan 0.000 0.452 22 S N 3.328 119.026 115.700 -0.003 0.000 2.410 22 S HA 0.369 4.840 4.470 0.001 0.000 0.304 22 S C 0.165 174.763 174.600 -0.003 0.000 1.095 22 S CA -0.483 57.715 58.200 -0.003 0.000 1.089 22 S CB 0.303 63.501 63.200 -0.005 0.000 0.968 22 S HN 0.822 nan 8.310 nan 0.000 0.480 23 T N -0.414 114.138 114.554 -0.003 0.000 2.899 23 T HA 0.223 4.574 4.350 0.001 0.000 0.295 23 T C 1.826 176.524 174.700 -0.003 0.000 1.033 23 T CA -0.568 61.530 62.100 -0.003 0.000 1.084 23 T CB 0.809 69.675 68.868 -0.002 0.000 0.979 23 T HN 0.444 nan 8.240 nan 0.000 0.532 24 V N -0.081 119.831 119.914 -0.003 0.000 2.439 24 V HA -0.219 3.902 4.120 0.001 0.000 0.253 24 V C 1.925 178.017 176.094 -0.004 0.000 1.074 24 V CA 2.116 64.414 62.300 -0.004 0.000 1.076 24 V CB -1.273 30.548 31.823 -0.003 0.000 0.664 24 V HN 0.992 nan 8.190 nan 0.000 0.461 25 D N -0.836 119.562 120.400 -0.004 0.000 2.349 25 D HA -0.011 4.630 4.640 0.001 0.000 0.224 25 D C 0.909 177.206 176.300 -0.004 0.000 1.029 25 D CA 0.276 54.274 54.000 -0.004 0.000 0.879 25 D CB -0.996 39.802 40.800 -0.004 0.000 0.906 25 D HN 0.520 nan 8.370 nan 0.000 0.528 26 c N 2.467 121.065 118.600 -0.004 0.000 2.158 26 c HA 0.525 5.095 4.570 0.001 0.000 0.350 26 c C 0.210 174.297 174.090 -0.005 0.000 1.064 26 c CA -0.922 55.404 56.329 -0.005 0.000 1.507 26 c CB -2.391 40.117 42.510 -0.004 0.000 1.934 26 c HN 0.343 nan 8.230 nan 0.000 0.479 27 I N 3.223 123.790 120.570 -0.005 0.000 2.689 27 I HA 0.488 4.659 4.170 0.001 0.000 0.299 27 I C -2.063 174.051 176.117 -0.005 0.000 1.059 27 I CA -2.621 58.675 61.300 -0.005 0.000 1.055 27 I CB 1.507 39.504 38.000 -0.005 0.000 1.243 27 I HN 0.057 nan 8.210 nan 0.000 0.425 28 P HA -0.262 nan 4.420 nan 0.000 0.219 28 P C 1.536 178.833 177.300 -0.005 0.000 1.151 28 P CA 2.220 65.317 63.100 -0.005 0.000 0.850 28 P CB 0.051 31.749 31.700 -0.005 0.000 0.784 29 S N -2.693 113.004 115.700 -0.005 0.000 2.515 29 S HA -0.014 4.457 4.470 0.001 0.000 0.231 29 S C 1.486 176.083 174.600 -0.006 0.000 0.987 29 S CA 0.676 58.873 58.200 -0.005 0.000 0.936 29 S CB -0.767 62.430 63.200 -0.005 0.000 0.766 29 S HN 0.103 nan 8.310 nan 0.000 0.528 30 N N 0.890 119.586 118.700 -0.006 0.000 2.236 30 N HA 0.231 4.972 4.740 0.001 0.000 0.196 30 N C -0.451 175.055 175.510 -0.007 0.000 1.114 30 N CA 0.028 53.074 53.050 -0.006 0.000 0.859 30 N CB 0.576 39.059 38.487 -0.006 0.000 0.982 30 N HN 0.251 nan 8.380 nan 0.000 0.493 31 V N 2.346 122.256 119.914 -0.006 0.000 2.508 31 V HA 0.062 4.183 4.120 0.001 0.000 0.281 31 V C 0.488 176.578 176.094 -0.007 0.000 1.041 31 V CA -0.548 61.748 62.300 -0.006 0.000 1.016 31 V CB 0.677 32.497 31.823 -0.005 0.000 0.984 31 V HN 0.168 nan 8.190 nan 0.000 0.478 32 N N 4.654 123.348 118.700 -0.009 0.000 2.426 32 N HA 0.228 4.968 4.740 0.001 0.000 0.257 32 N C -0.082 175.422 175.510 -0.009 0.000 1.002 32 N CA -0.471 52.572 53.050 -0.011 0.000 0.942 32 N CB 1.555 40.033 38.487 -0.016 0.000 1.112 32 N HN 0.442 nan 8.380 nan 0.000 0.499 33 L N 2.173 123.392 121.223 -0.007 0.000 2.700 33 L HA 0.202 4.543 4.340 0.001 0.000 0.234 33 L C 0.698 177.567 176.870 -0.002 0.000 1.156 33 L CA 0.122 54.961 54.840 -0.002 0.000 0.946 33 L CB -1.049 41.011 42.059 0.002 0.000 1.216 33 L HN 0.541 nan 8.230 nan 0.000 0.493 34 S N -1.614 114.079 115.700 -0.012 0.000 2.579 34 S HA 0.444 4.915 4.470 0.001 0.000 0.275 34 S C 0.371 174.963 174.600 -0.013 0.000 1.345 34 S CA -0.246 57.941 58.200 -0.021 0.000 1.031 34 S CB 1.545 64.724 63.200 -0.035 0.000 0.892 34 S HN 0.229 nan 8.310 nan 0.000 0.529 35 T N 2.079 116.625 114.554 -0.013 0.000 2.889 35 T HA 0.584 4.935 4.350 0.001 0.000 0.315 35 T C -3.186 171.519 174.700 0.009 0.000 1.291 35 T CA -1.524 60.590 62.100 0.024 0.000 1.028 35 T CB 1.859 70.781 68.868 0.090 0.000 1.235 35 T HN 0.619 nan 8.240 nan 0.000 0.491 36 P HA 0.295 nan 4.420 nan 0.000 0.278 36 P C 0.069 177.453 177.300 0.140 0.000 1.238 36 P CA -0.439 62.712 63.100 0.086 0.000 0.794 36 P CB 1.443 33.257 31.700 0.190 0.000 0.955 37 L N 3.599 124.845 121.223 0.038 0.000 2.425 37 L HA 0.145 4.486 4.340 0.001 0.000 0.215 37 L C 0.491 177.503 176.870 0.235 0.000 1.065 37 L CA 0.881 55.661 54.840 -0.100 0.000 0.842 37 L CB 0.349 42.257 42.059 -0.251 0.000 1.033 37 L HN 0.304 nan 8.230 nan 0.000 0.474 38 V N -2.402 117.699 119.914 0.312 0.000 2.914 38 V HA 0.427 4.548 4.120 0.001 0.000 0.314 38 V C -0.429 175.950 176.094 0.475 0.000 1.084 38 V CA -1.212 61.328 62.300 0.400 0.000 0.963 38 V CB 1.336 33.343 31.823 0.308 0.000 1.025 38 V HN 0.333 nan 8.190 nan 0.000 0.432 39 K N 2.349 122.978 120.400 0.383 0.000 2.518 39 K HA 0.369 4.690 4.320 0.001 0.000 0.276 39 K C -0.740 176.100 176.600 0.399 0.000 0.974 39 K CA 0.251 56.726 56.287 0.313 0.000 0.986 39 K CB 0.186 32.791 32.500 0.175 0.000 0.901 39 K HN 0.934 nan 8.250 nan 0.000 0.497 40 F N -1.727 118.370 119.950 0.244 0.000 2.754 40 F HA 0.355 4.882 4.527 0.001 0.000 0.320 40 F C -0.898 175.044 175.800 0.236 0.000 1.156 40 F CA -1.584 56.533 58.000 0.195 0.000 0.950 40 F CB 1.245 40.336 39.000 0.152 0.000 1.388 40 F HN 0.516 nan 8.300 nan 0.000 0.485 41 Q N 1.749 121.753 119.800 0.340 0.000 2.230 41 Q HA 0.265 4.605 4.340 0.001 0.000 0.248 41 Q C -0.455 175.737 176.000 0.319 0.000 0.915 41 Q CA -0.933 55.011 55.803 0.234 0.000 0.900 41 Q CB 1.462 30.305 28.738 0.176 0.000 1.229 41 Q HN 0.639 nan 8.270 nan 0.000 0.439 42 K N 1.495 122.059 120.400 0.273 0.000 2.524 42 K HA -0.004 4.317 4.320 0.001 0.000 0.279 42 K C 0.493 177.242 176.600 0.250 0.000 0.993 42 K CA 1.329 57.822 56.287 0.342 0.000 1.030 42 K CB -0.212 32.365 32.500 0.128 0.000 0.891 42 K HN 0.868 nan 8.250 nan 0.000 0.488 43 G N 2.356 111.314 108.800 0.262 0.000 2.284 43 G HA2 -0.291 3.670 3.960 0.001 0.000 0.247 43 G HA3 -0.291 3.670 3.960 0.001 0.000 0.247 43 G C 0.191 175.185 174.900 0.157 0.000 1.012 43 G CA 0.433 45.635 45.100 0.170 0.000 0.618 43 G HN 0.655 nan 8.290 nan 0.000 0.521 44 Q N -0.447 119.490 119.800 0.228 0.000 2.364 44 Q HA 0.682 5.023 4.340 0.001 0.000 0.204 44 Q C 0.066 176.109 176.000 0.072 0.000 1.002 44 Q CA -0.603 55.298 55.803 0.164 0.000 1.012 44 Q CB 0.852 29.701 28.738 0.185 0.000 1.188 44 Q HN 0.396 nan 8.270 nan 0.000 0.522 45 Q N 0.042 119.782 119.800 -0.100 0.000 2.399 45 Q HA 0.373 4.714 4.340 0.001 0.000 0.276 45 Q C -1.173 174.517 176.000 -0.517 0.000 1.098 45 Q CA -0.431 55.111 55.803 -0.434 0.000 0.827 45 Q CB 2.284 30.875 28.738 -0.244 0.000 1.386 45 Q HN 0.559 nan 8.270 nan 0.000 0.443 46 S N 0.924 116.113 115.700 -0.851 0.000 2.576 46 S HA 0.031 4.502 4.470 0.001 0.000 0.276 46 S C 0.601 175.129 174.600 -0.120 0.000 1.339 46 S CA 0.113 58.094 58.200 -0.364 0.000 1.039 46 S CB 0.715 63.758 63.200 -0.262 0.000 0.902 46 S HN 0.727 nan 8.310 nan 0.000 0.516 47 E N 2.198 122.406 120.200 0.013 0.000 2.204 47 E HA 0.051 4.402 4.350 0.001 0.000 0.194 47 E C -0.218 176.378 176.600 -0.007 0.000 0.989 47 E CA 0.820 57.228 56.400 0.013 0.000 0.824 47 E CB 0.063 29.795 29.700 0.053 0.000 0.756 47 E HN 0.586 nan 8.360 nan 0.000 0.477 48 I N 1.573 122.142 120.570 -0.002 0.000 2.447 48 I HA 0.242 4.412 4.170 0.001 0.000 0.287 48 I C -0.721 175.361 176.117 -0.058 0.000 1.023 48 I CA -0.637 60.647 61.300 -0.025 0.000 1.083 48 I CB 1.531 39.526 38.000 -0.008 0.000 1.245 48 I HN -0.107 nan 8.210 nan 0.000 0.434 49 N N 7.442 126.095 118.700 -0.078 0.000 2.399 49 N HA 0.521 5.262 4.740 0.001 0.000 0.284 49 N C -0.886 174.570 175.510 -0.089 0.000 1.025 49 N CA -0.558 52.438 53.050 -0.091 0.000 0.885 49 N CB 2.809 41.236 38.487 -0.100 0.000 1.339 49 N HN 0.376 nan 8.380 nan 0.000 0.487 50 L N 1.671 122.832 121.223 -0.105 0.000 2.439 50 L HA 0.314 4.655 4.340 0.001 0.000 0.261 50 L C 1.722 178.557 176.870 -0.058 0.000 1.153 50 L CA -0.331 54.451 54.840 -0.097 0.000 0.808 50 L CB 1.018 42.997 42.059 -0.133 0.000 1.126 50 L HN 0.376 nan 8.230 nan 0.000 0.460 51 K N 1.627 122.002 120.400 -0.043 0.000 2.314 51 K HA 0.198 4.519 4.320 0.001 0.000 0.198 51 K C 0.036 176.628 176.600 -0.014 0.000 1.045 51 K CA 0.630 56.901 56.287 -0.026 0.000 0.988 51 K CB 0.225 32.715 32.500 -0.017 0.000 0.783 51 K HN 0.524 nan 8.250 nan 0.000 0.484 52 I N -2.744 117.819 120.570 -0.012 0.000 2.686 52 I HA 0.316 4.486 4.170 0.001 0.000 0.295 52 I C -2.679 173.449 176.117 0.019 0.000 1.114 52 I CA -2.625 58.681 61.300 0.010 0.000 1.038 52 I CB 2.599 40.614 38.000 0.025 0.000 1.238 52 I HN -0.249 nan 8.210 nan 0.000 0.420 53 P HA 0.210 nan 4.420 nan 0.000 0.258 53 P C -0.644 176.738 177.300 0.137 0.000 1.559 53 P CA 0.247 63.407 63.100 0.099 0.000 0.855 53 P CB -0.062 31.698 31.700 0.101 0.000 1.594 54 L N 0.689 121.986 121.223 0.124 0.000 2.341 54 L HA 0.563 4.903 4.340 0.001 0.000 0.278 54 L C 0.286 177.277 176.870 0.201 0.000 1.005 54 L CA -1.178 53.784 54.840 0.203 0.000 0.818 54 L CB 2.411 44.631 42.059 0.268 0.000 1.259 54 L HN -0.197 nan 8.230 nan 0.000 0.418 55 V N -0.270 119.797 119.914 0.254 0.000 2.789 55 V HA 0.709 4.830 4.120 0.001 0.000 0.311 55 V C 0.009 176.201 176.094 0.163 0.000 1.073 55 V CA -0.653 61.755 62.300 0.180 0.000 0.921 55 V CB 1.798 33.814 31.823 0.322 0.000 1.009 55 V HN 0.808 nan 8.190 nan 0.000 0.426 56 S N 3.258 118.905 115.700 -0.089 0.000 2.586 56 S HA 0.820 5.290 4.470 0.001 0.000 0.274 56 S C 0.469 175.138 174.600 0.115 0.000 1.281 56 S CA -0.072 58.028 58.200 -0.166 0.000 1.035 56 S CB 1.294 64.161 63.200 -0.555 0.000 0.962 56 S HN 2.149 nan 8.310 nan 0.000 0.512 57 A N 2.375 125.285 122.820 0.151 0.000 2.466 57 A HA 0.346 4.667 4.320 0.001 0.000 0.238 57 A C 0.578 178.247 177.584 0.141 0.000 1.074 57 A CA -0.539 51.583 52.037 0.143 0.000 0.774 57 A CB -0.473 18.611 19.000 0.140 0.000 1.015 57 A HN 0.901 nan 8.150 nan 0.000 0.498 58 I N 2.148 122.796 120.570 0.130 0.000 2.270 58 I HA 0.097 4.268 4.170 0.001 0.000 0.294 58 I C -0.194 175.996 176.117 0.122 0.000 1.164 58 I CA 0.688 62.082 61.300 0.157 0.000 1.680 58 I CB -1.118 36.954 38.000 0.120 0.000 1.494 58 I HN 0.517 nan 8.210 nan 0.000 0.767 59 M N 2.115 121.774 119.600 0.099 0.000 2.501 59 M HA 0.305 4.786 4.480 0.001 0.000 0.293 59 M C 0.637 176.783 176.300 -0.257 0.000 1.192 59 M CA -0.583 54.684 55.300 -0.056 0.000 0.886 59 M CB 2.615 35.154 32.600 -0.101 0.000 1.710 59 M HN 0.207 nan 8.290 nan 0.000 0.457 60 Q N 0.300 119.760 119.800 -0.566 0.000 2.124 60 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 60 Q C 1.607 177.142 176.000 -0.775 0.000 0.977 60 Q CA 1.889 57.013 55.803 -1.132 0.000 0.850 60 Q CB -0.164 28.219 28.738 -0.593 0.000 0.901 60 Q HN 0.874 nan 8.270 nan 0.000 0.429 61 S N -0.578 114.604 115.700 -0.862 0.000 2.603 61 S HA 0.061 4.531 4.470 0.001 0.000 0.220 61 S C 1.382 175.794 174.600 -0.314 0.000 0.967 61 S CA 0.445 58.144 58.200 -0.835 0.000 0.920 61 S CB 0.596 62.999 63.200 -1.329 0.000 0.773 61 S HN 0.326 nan 8.310 nan 0.000 0.529 62 V N -1.377 118.426 119.914 -0.186 0.000 3.177 62 V HA 0.412 4.533 4.120 0.001 0.000 0.220 62 V C 0.164 176.263 176.094 0.009 0.000 1.395 62 V CA 0.355 62.627 62.300 -0.046 0.000 1.317 62 V CB 0.172 32.006 31.823 0.018 0.000 1.148 62 V HN 0.300 nan 8.190 nan 0.000 0.499 63 S N 2.492 118.236 115.700 0.072 0.000 3.729 63 S HA 0.719 5.190 4.470 0.001 0.000 0.235 63 S C 0.346 175.081 174.600 0.226 0.000 1.367 63 S CA 0.253 58.520 58.200 0.112 0.000 0.907 63 S CB 0.057 63.332 63.200 0.125 0.000 1.471 63 S HN 0.960 nan 8.310 nan 0.000 0.476 64 G N 1.135 110.026 108.800 0.150 0.000 2.671 64 G HA2 0.380 4.340 3.960 0.001 0.000 0.275 64 G HA3 0.380 4.340 3.960 0.001 0.000 0.275 64 G C 0.475 175.390 174.900 0.026 0.000 1.368 64 G CA -0.562 44.640 45.100 0.171 0.000 1.044 64 G HN 0.474 nan 8.290 nan 0.000 0.543 65 E N -0.393 119.809 120.200 0.004 0.000 2.051 65 E HA -0.116 4.234 4.350 0.001 0.000 0.192 65 E C 2.390 178.923 176.600 -0.111 0.000 0.991 65 E CA 1.120 57.484 56.400 -0.061 0.000 0.799 65 E CB -0.007 29.666 29.700 -0.046 0.000 0.748 65 E HN 0.389 nan 8.360 nan 0.000 0.449 66 K N 0.078 120.431 120.400 -0.079 0.000 2.097 66 K HA -0.168 4.153 4.320 0.001 0.000 0.206 66 K C 2.128 178.661 176.600 -0.112 0.000 1.049 66 K CA 1.281 57.505 56.287 -0.105 0.000 0.933 66 K CB -0.136 32.340 32.500 -0.040 0.000 0.717 66 K HN 0.056 nan 8.250 nan 0.000 0.442 67 M N 1.206 120.764 119.600 -0.072 0.000 2.067 67 M HA -0.100 4.381 4.480 0.001 0.000 0.260 67 M C 2.069 178.269 176.300 -0.168 0.000 1.069 67 M CA 1.763 57.010 55.300 -0.088 0.000 1.117 67 M CB -0.501 32.059 32.600 -0.065 0.000 1.334 67 M HN 0.120 nan 8.290 nan 0.000 0.407 68 A N 0.127 122.846 122.820 -0.168 0.000 1.917 68 A HA -0.192 4.129 4.320 0.001 0.000 0.219 68 A C 2.231 179.646 177.584 -0.282 0.000 1.182 68 A CA 2.317 54.230 52.037 -0.207 0.000 0.633 68 A CB -1.235 17.665 19.000 -0.167 0.000 0.819 68 A HN 0.638 nan 8.150 nan 0.000 0.448 69 I N -0.803 119.571 120.570 -0.326 0.000 2.233 69 I HA -0.181 3.989 4.170 0.001 0.000 0.243 69 I C 2.987 178.800 176.117 -0.508 0.000 1.093 69 I CA 0.857 61.849 61.300 -0.513 0.000 1.380 69 I CB -0.401 37.253 38.000 -0.577 0.000 1.067 69 I HN 0.352 nan 8.210 nan 0.000 0.413 70 A N 0.884 123.516 122.820 -0.312 0.000 1.883 70 A HA -0.231 4.089 4.320 0.001 0.000 0.217 70 A C 2.248 179.711 177.584 -0.201 0.000 1.186 70 A CA 1.667 53.574 52.037 -0.216 0.000 0.624 70 A CB -0.872 18.056 19.000 -0.120 0.000 0.822 70 A HN 0.368 nan 8.150 nan 0.000 0.444 71 L N -0.347 120.760 121.223 -0.193 0.000 2.093 71 L HA 0.013 4.353 4.340 0.001 0.000 0.208 71 L C 2.656 179.414 176.870 -0.187 0.000 1.085 71 L CA 2.072 56.820 54.840 -0.152 0.000 0.755 71 L CB -0.862 41.062 42.059 -0.224 0.000 0.904 71 L HN 0.347 nan 8.230 nan 0.000 0.435 72 A N -0.496 122.149 122.820 -0.292 0.000 1.933 72 A HA -0.212 4.108 4.320 0.001 0.000 0.218 72 A C 2.409 179.823 177.584 -0.282 0.000 1.175 72 A CA 1.645 53.506 52.037 -0.294 0.000 0.628 72 A CB -0.516 18.254 19.000 -0.383 0.000 0.814 72 A HN 0.492 nan 8.150 nan 0.000 0.444 73 R N -0.416 119.839 120.500 -0.408 0.000 2.081 73 R HA -0.098 4.243 4.340 0.001 0.000 0.235 73 R C 1.547 177.802 176.300 -0.075 0.000 1.131 73 R CA 1.331 57.302 56.100 -0.216 0.000 0.960 73 R CB -0.205 29.977 30.300 -0.197 0.000 0.856 73 R HN 0.424 nan 8.270 nan 0.000 0.436 74 E N -0.785 119.366 120.200 -0.081 0.000 2.482 74 E HA -0.004 4.347 4.350 0.001 0.000 0.196 74 E C 1.120 177.710 176.600 -0.017 0.000 1.047 74 E CA 0.873 57.255 56.400 -0.030 0.000 0.869 74 E CB 0.480 30.175 29.700 -0.008 0.000 0.836 74 E HN 0.598 nan 8.360 nan 0.000 0.520 75 G N -0.015 108.764 108.800 -0.036 0.000 2.184 75 G HA2 -0.171 3.790 3.960 0.001 0.000 0.206 75 G HA3 -0.171 3.790 3.960 0.001 0.000 0.206 75 G C 0.613 175.487 174.900 -0.043 0.000 0.995 75 G CA -0.022 45.061 45.100 -0.028 0.000 0.651 75 G HN 0.568 nan 8.290 nan 0.000 0.511 76 G N -0.876 107.892 108.800 -0.053 0.000 2.857 76 G HA2 0.817 4.778 3.960 0.001 0.000 0.217 76 G HA3 0.817 4.778 3.960 0.001 0.000 0.217 76 G C -0.527 174.295 174.900 -0.130 0.000 1.357 76 G CA -0.313 44.748 45.100 -0.065 0.000 1.033 76 G HN 1.074 nan 8.290 nan 0.000 0.571 77 I N -1.275 119.201 120.570 -0.156 0.000 2.842 77 I HA 0.469 4.640 4.170 0.001 0.000 0.297 77 I C -0.968 175.000 176.117 -0.247 0.000 1.380 77 I CA -0.569 60.587 61.300 -0.240 0.000 1.018 77 I CB 2.231 40.039 38.000 -0.320 0.000 1.311 77 I HN 0.465 nan 8.210 nan 0.000 0.439 78 S N 4.924 120.441 115.700 -0.304 0.000 2.578 78 S HA 0.624 5.095 4.470 0.001 0.000 0.301 78 S C -1.053 173.358 174.600 -0.315 0.000 1.091 78 S CA -0.314 57.756 58.200 -0.217 0.000 1.032 78 S CB 1.293 64.377 63.200 -0.194 0.000 1.064 78 S HN 0.345 nan 8.310 nan 0.000 0.508 79 F N 2.395 122.322 119.950 -0.037 0.000 2.311 79 F HA 0.390 4.918 4.527 0.001 0.000 0.371 79 F C 0.222 176.022 175.800 -0.001 0.000 1.083 79 F CA -0.935 57.068 58.000 0.005 0.000 1.113 79 F CB 0.393 39.432 39.000 0.065 0.000 1.349 79 F HN 0.331 nan 8.300 nan 0.000 0.470 80 I N 4.482 125.066 120.570 0.022 0.000 2.906 80 I HA -0.206 3.965 4.170 0.001 0.000 0.301 80 I C 0.622 176.712 176.117 -0.044 0.000 1.221 80 I CA 0.145 61.408 61.300 -0.062 0.000 1.435 80 I CB -0.974 36.912 38.000 -0.190 0.000 1.345 80 I HN 0.377 nan 8.210 nan 0.000 0.558 81 F N 4.066 124.012 119.950 -0.007 0.000 2.595 81 F HA 0.418 4.945 4.527 0.001 0.000 0.359 81 F C 1.233 176.979 175.800 -0.090 0.000 1.147 81 F CA -0.562 57.418 58.000 -0.033 0.000 1.341 81 F CB 0.029 39.002 39.000 -0.046 0.000 1.104 81 F HN 0.508 nan 8.300 nan 0.000 0.603 82 G N 0.561 109.373 108.800 0.021 0.000 3.277 82 G HA2 0.100 4.060 3.960 0.001 0.000 0.243 82 G HA3 0.100 4.060 3.960 0.001 0.000 0.243 82 G C 0.044 174.733 174.900 -0.351 0.000 1.107 82 G CA 0.192 45.190 45.100 -0.170 0.000 0.771 82 G HN 0.813 nan 8.290 nan 0.000 0.544 83 S N 0.664 116.241 115.700 -0.205 0.000 4.120 83 S HA 0.488 4.959 4.470 0.001 0.000 0.196 83 S C 0.033 174.135 174.600 -0.830 0.000 1.447 83 S CA -0.634 57.154 58.200 -0.687 0.000 0.939 83 S CB -0.367 62.764 63.200 -0.115 0.000 1.496 83 S HN 0.687 nan 8.310 nan 0.000 0.460 84 Q N -0.732 118.297 119.800 -1.285 0.000 2.756 84 Q HA 0.462 4.802 4.340 0.001 0.000 0.295 84 Q C -0.932 174.622 176.000 -0.744 0.000 0.903 84 Q CA -1.127 54.306 55.803 -0.618 0.000 0.768 84 Q CB 0.311 28.991 28.738 -0.096 0.000 1.472 84 Q HN 0.352 nan 8.270 nan 0.000 0.416 85 S N 0.130 115.790 115.700 -0.068 0.000 2.566 85 S HA 0.113 4.584 4.470 0.001 0.000 0.280 85 S C 1.163 175.732 174.600 -0.053 0.000 1.343 85 S CA -0.280 57.985 58.200 0.108 0.000 1.036 85 S CB 0.076 63.388 63.200 0.186 0.000 0.866 85 S HN 0.620 nan 8.310 nan 0.000 0.526 86 I N 1.215 121.788 120.570 0.005 0.000 2.335 86 I HA -0.189 3.982 4.170 0.001 0.000 0.251 86 I C 2.342 178.441 176.117 -0.030 0.000 1.129 86 I CA 1.570 62.853 61.300 -0.028 0.000 1.402 86 I CB -0.500 37.505 38.000 0.009 0.000 1.069 86 I HN 0.668 nan 8.210 nan 0.000 0.424 87 E N 0.557 120.756 120.200 -0.002 0.000 2.072 87 E HA -0.123 4.227 4.350 0.001 0.000 0.191 87 E C 2.329 178.915 176.600 -0.022 0.000 0.985 87 E CA 1.227 57.624 56.400 -0.005 0.000 0.801 87 E CB -0.278 29.431 29.700 0.015 0.000 0.750 87 E HN 0.274 nan 8.360 nan 0.000 0.452 88 S N 0.702 116.388 115.700 -0.024 0.000 2.343 88 S HA -0.255 4.216 4.470 0.001 0.000 0.219 88 S C 2.016 176.550 174.600 -0.110 0.000 1.033 88 S CA 1.454 59.629 58.200 -0.043 0.000 1.014 88 S CB -0.380 62.806 63.200 -0.023 0.000 0.915 88 S HN 0.326 nan 8.310 nan 0.000 0.435 89 Q N 1.051 120.741 119.800 -0.182 0.000 2.077 89 Q HA -0.193 4.148 4.340 0.001 0.000 0.206 89 Q C 2.190 178.104 176.000 -0.143 0.000 0.989 89 Q CA 1.650 57.304 55.803 -0.250 0.000 0.853 89 Q CB -0.402 28.170 28.738 -0.276 0.000 0.907 89 Q HN 0.540 nan 8.270 nan 0.000 0.418 90 A N 0.669 123.437 122.820 -0.086 0.000 1.940 90 A HA -0.151 4.170 4.320 0.001 0.000 0.219 90 A C 2.281 179.859 177.584 -0.010 0.000 1.176 90 A CA 1.763 53.775 52.037 -0.040 0.000 0.631 90 A CB -1.013 17.969 19.000 -0.029 0.000 0.814 90 A HN 0.601 nan 8.150 nan 0.000 0.446 91 A N -0.336 122.473 122.820 -0.018 0.000 1.865 91 A HA -0.176 4.145 4.320 0.001 0.000 0.217 91 A C 2.284 179.893 177.584 0.041 0.000 1.191 91 A CA 1.955 54.005 52.037 0.022 0.000 0.623 91 A CB -0.613 18.393 19.000 0.009 0.000 0.826 91 A HN 0.535 nan 8.150 nan 0.000 0.444 92 M N -0.711 118.874 119.600 -0.026 0.000 2.080 92 M HA -0.168 4.312 4.480 0.001 0.000 0.260 92 M C 2.154 178.438 176.300 -0.028 0.000 1.068 92 M CA 1.663 56.936 55.300 -0.044 0.000 1.109 92 M CB -0.647 31.877 32.600 -0.127 0.000 1.342 92 M HN 0.263 nan 8.290 nan 0.000 0.405 93 V N -0.420 119.474 119.914 -0.034 0.000 2.324 93 V HA -0.321 3.800 4.120 0.001 0.000 0.250 93 V C 2.267 178.383 176.094 0.036 0.000 1.060 93 V CA 2.443 64.732 62.300 -0.018 0.000 1.042 93 V CB -1.005 30.807 31.823 -0.018 0.000 0.650 93 V HN 0.478 nan 8.190 nan 0.000 0.450 94 H N 0.401 119.458 119.070 -0.021 0.000 2.321 94 H HA -0.083 4.474 4.556 0.001 0.000 0.300 94 H C 2.173 177.515 175.328 0.024 0.000 1.087 94 H CA 1.838 57.887 56.048 0.002 0.000 1.319 94 H CB -0.344 29.420 29.762 0.003 0.000 1.379 94 H HN 0.356 nan 8.280 nan 0.000 0.501 95 A N -0.076 122.773 122.820 0.047 0.000 1.892 95 A HA -0.182 4.139 4.320 0.001 0.000 0.218 95 A C 2.700 180.295 177.584 0.018 0.000 1.188 95 A CA 2.108 54.159 52.037 0.023 0.000 0.631 95 A CB -1.094 17.934 19.000 0.048 0.000 0.822 95 A HN 0.326 nan 8.150 nan 0.000 0.447 96 V N 0.398 120.311 119.914 -0.001 0.000 2.295 96 V HA -0.244 3.877 4.120 0.001 0.000 0.246 96 V C 2.520 178.662 176.094 0.079 0.000 1.049 96 V CA 2.177 64.490 62.300 0.021 0.000 1.024 96 V CB -0.644 31.159 31.823 -0.032 0.000 0.648 96 V HN 0.423 nan 8.190 nan 0.000 0.447 97 K N 0.670 121.065 120.400 -0.007 0.000 2.097 97 K HA -0.090 4.231 4.320 0.001 0.000 0.206 97 K C 1.040 177.599 176.600 -0.069 0.000 1.049 97 K CA 1.167 57.435 56.287 -0.032 0.000 0.933 97 K CB -0.568 31.895 32.500 -0.062 0.000 0.717 97 K HN 0.502 nan 8.250 nan 0.000 0.442 98 N N 0.192 118.808 118.700 -0.139 0.000 2.558 98 N HA 0.073 4.814 4.740 0.001 0.000 0.281 98 N C 0.247 175.747 175.510 -0.017 0.000 1.219 98 N CA -0.165 52.801 53.050 -0.140 0.000 0.942 98 N CB 0.007 38.322 38.487 -0.287 0.000 1.241 98 N HN 0.006 nan 8.380 nan 0.000 0.511 99 F N 1.319 121.209 119.950 -0.101 0.000 2.374 99 F HA 0.351 4.878 4.527 0.001 0.000 0.291 99 F C 0.451 176.189 175.800 -0.102 0.000 1.084 99 F CA 0.771 58.741 58.000 -0.050 0.000 1.413 99 F CB 0.362 39.400 39.000 0.063 0.000 1.099 99 F HN -0.168 nan 8.300 nan 0.000 0.534 232 Y N 1.281 121.579 120.300 -0.003 0.000 2.717 232 Y HA -0.018 4.532 4.550 0.001 0.000 0.330 232 Y C 0.636 176.501 175.900 -0.058 0.000 1.217 232 Y CA -0.464 57.622 58.100 -0.024 0.000 1.506 232 Y CB 0.320 38.776 38.460 -0.006 0.000 1.268 232 Y HN 0.119 nan 8.280 nan 0.000 0.561 233 L N 4.156 125.433 121.223 0.090 0.000 2.375 233 L HA 0.480 4.820 4.340 0.001 0.000 0.271 233 L C -0.168 176.645 176.870 -0.094 0.000 1.107 233 L CA -0.282 54.542 54.840 -0.027 0.000 0.806 233 L CB 1.313 43.330 42.059 -0.070 0.000 1.146 233 L HN 0.443 nan 8.230 nan 0.000 0.447 234 V N 1.615 121.446 119.914 -0.138 0.000 2.932 234 V HA 0.906 5.027 4.120 0.001 0.000 0.307 234 V C -0.148 175.772 176.094 -0.290 0.000 1.147 234 V CA -0.159 62.017 62.300 -0.208 0.000 0.951 234 V CB 2.105 33.849 31.823 -0.133 0.000 1.031 234 V HN 0.797 nan 8.190 nan 0.000 0.426 235 G N 3.013 111.527 108.800 -0.477 0.000 2.667 235 G HA2 0.955 4.916 3.960 0.001 0.000 0.310 235 G HA3 0.955 4.916 3.960 0.001 0.000 0.310 235 G C -0.819 173.936 174.900 -0.241 0.000 1.259 235 G CA -0.287 44.456 45.100 -0.595 0.000 1.019 235 G HN 1.648 nan 8.290 nan 0.000 0.496 236 A N -1.177 121.657 122.820 0.024 0.000 2.540 236 A HA 0.774 5.095 4.320 0.001 0.000 0.297 236 A C -0.065 177.651 177.584 0.220 0.000 1.056 236 A CA 0.042 52.132 52.037 0.089 0.000 0.700 236 A CB 1.328 20.327 19.000 -0.001 0.000 1.280 236 A HN 1.656 nan 8.150 nan 0.000 0.398 237 G N 0.676 109.575 108.800 0.165 0.000 2.420 237 G HA2 0.645 4.606 3.960 0.001 0.000 0.284 237 G HA3 0.645 4.606 3.960 0.001 0.000 0.284 237 G C -0.018 174.917 174.900 0.060 0.000 1.177 237 G CA -0.082 45.098 45.100 0.134 0.000 0.841 237 G HN 1.530 nan 8.290 nan 0.000 0.527 238 I N -1.180 119.424 120.570 0.057 0.000 3.145 238 I HA 0.750 4.921 4.170 0.001 0.000 0.313 238 I C -0.969 175.179 176.117 0.052 0.000 1.122 238 I CA -1.542 59.788 61.300 0.050 0.000 0.987 238 I CB 2.807 40.851 38.000 0.073 0.000 1.236 238 I HN 0.582 nan 8.210 nan 0.000 0.453 239 N N -0.829 117.914 118.700 0.071 0.000 2.453 239 N HA 0.436 5.176 4.740 0.001 0.000 0.290 239 N C 0.103 175.686 175.510 0.120 0.000 1.250 239 N CA -0.260 52.834 53.050 0.073 0.000 0.815 239 N CB 1.461 39.989 38.487 0.069 0.000 1.381 239 N HN 0.696 nan 8.380 nan 0.000 0.510 240 T N -3.076 111.523 114.554 0.074 0.000 3.272 240 T HA 0.273 4.623 4.350 0.001 0.000 0.250 240 T C 0.815 175.531 174.700 0.026 0.000 1.082 240 T CA 0.165 62.327 62.100 0.103 0.000 0.968 240 T CB -0.349 68.541 68.868 0.036 0.000 1.015 240 T HN 0.465 nan 8.240 nan 0.000 0.563 241 R N 1.357 121.851 120.500 -0.010 0.000 2.076 241 R HA 0.152 4.493 4.340 0.001 0.000 0.203 241 R C 0.998 177.130 176.300 -0.281 0.000 1.229 241 R CA 0.977 56.958 56.100 -0.198 0.000 1.094 241 R CB -0.027 30.177 30.300 -0.161 0.000 0.991 241 R HN 0.473 nan 8.270 nan 0.000 0.471 242 D N 1.080 121.376 120.400 -0.173 0.000 2.460 242 D HA -0.037 4.603 4.640 0.001 0.000 0.229 242 D C 1.128 177.256 176.300 -0.287 0.000 1.170 242 D CA -0.317 53.531 54.000 -0.254 0.000 0.827 242 D CB -0.410 40.340 40.800 -0.084 0.000 0.973 242 D HN 0.269 nan 8.370 nan 0.000 0.496 243 F N 0.089 119.922 119.950 -0.195 0.000 2.250 243 F HA 0.019 4.546 4.527 0.001 0.000 0.301 243 F C 2.084 177.616 175.800 -0.447 0.000 1.077 243 F CA 0.379 58.243 58.000 -0.227 0.000 1.348 243 F CB -0.580 38.315 39.000 -0.175 0.000 1.040 243 F HN -0.121 nan 8.300 nan 0.000 0.509 244 R N 0.755 120.615 120.500 -1.068 0.000 2.105 244 R HA -0.154 4.186 4.340 0.001 0.000 0.239 244 R C 2.234 178.320 176.300 -0.358 0.000 1.135 244 R CA 1.931 57.392 56.100 -1.065 0.000 0.967 244 R CB -0.318 29.446 30.300 -0.893 0.000 0.861 244 R HN 0.642 nan 8.270 nan 0.000 0.442 245 E N -0.968 119.099 120.200 -0.222 0.000 2.372 245 E HA -0.073 4.278 4.350 0.001 0.000 0.201 245 E C 1.711 178.317 176.600 0.010 0.000 0.938 245 E CA 0.046 56.420 56.400 -0.045 0.000 0.944 245 E CB -0.124 29.545 29.700 -0.051 0.000 0.937 245 E HN 0.181 nan 8.360 nan 0.000 0.495 246 R N 1.445 121.937 120.500 -0.015 0.000 2.075 246 R HA -0.026 4.315 4.340 0.001 0.000 0.232 246 R C 2.289 178.632 176.300 0.073 0.000 1.126 246 R CA 1.165 57.279 56.100 0.023 0.000 0.963 246 R CB -0.043 30.266 30.300 0.016 0.000 0.858 246 R HN 0.007 nan 8.270 nan 0.000 0.435 247 V N 1.375 121.371 119.914 0.138 0.000 2.295 247 V HA -0.133 3.987 4.120 0.001 0.000 0.246 247 V C -1.010 175.196 176.094 0.186 0.000 1.049 247 V CA 1.770 64.186 62.300 0.194 0.000 1.024 247 V CB -0.959 31.094 31.823 0.384 0.000 0.648 247 V HN 0.320 nan 8.190 nan 0.000 0.447 248 P HA -0.137 nan 4.420 nan 0.000 0.215 248 P C 1.706 179.096 177.300 0.150 0.000 1.153 248 P CA 1.996 65.270 63.100 0.291 0.000 0.853 248 P CB -0.141 31.763 31.700 0.339 0.000 0.788 249 A N -0.790 122.093 122.820 0.105 0.000 1.877 249 A HA -0.176 4.144 4.320 0.001 0.000 0.216 249 A C 2.101 179.706 177.584 0.035 0.000 1.186 249 A CA 1.465 53.535 52.037 0.055 0.000 0.620 249 A CB -1.678 17.342 19.000 0.033 0.000 0.822 249 A HN 0.065 nan 8.150 nan 0.000 0.443 250 L N -0.276 120.965 121.223 0.030 0.000 2.012 250 L HA -0.137 4.204 4.340 0.001 0.000 0.210 250 L C 2.633 179.506 176.870 0.004 0.000 1.073 250 L CA 1.564 56.409 54.840 0.009 0.000 0.748 250 L CB -0.791 41.272 42.059 0.007 0.000 0.891 250 L HN 0.213 nan 8.230 nan 0.000 0.431 251 V N -0.621 119.290 119.914 -0.005 0.000 2.295 251 V HA -0.308 3.813 4.120 0.001 0.000 0.246 251 V C 2.520 178.622 176.094 0.013 0.000 1.049 251 V CA 1.885 64.161 62.300 -0.040 0.000 1.024 251 V CB -0.564 31.170 31.823 -0.148 0.000 0.648 251 V HN 0.555 nan 8.190 nan 0.000 0.447 252 E N 0.275 120.502 120.200 0.046 0.000 2.160 252 E HA -0.219 4.132 4.350 0.001 0.000 0.195 252 E C 2.059 178.690 176.600 0.053 0.000 0.991 252 E CA 1.243 57.676 56.400 0.055 0.000 0.810 252 E CB -0.163 29.571 29.700 0.056 0.000 0.742 252 E HN 0.590 nan 8.360 nan 0.000 0.466 253 A N -0.034 122.815 122.820 0.050 0.000 2.168 253 A HA 0.133 4.453 4.320 0.001 0.000 0.215 253 A C 1.734 179.392 177.584 0.122 0.000 1.152 253 A CA 1.132 53.225 52.037 0.095 0.000 0.716 253 A CB -0.343 18.696 19.000 0.064 0.000 0.794 253 A HN 0.490 nan 8.150 nan 0.000 0.465 254 G N -2.302 106.535 108.800 0.062 0.000 2.144 254 G HA2 0.157 4.118 3.960 0.001 0.000 0.218 254 G HA3 0.157 4.118 3.960 0.001 0.000 0.218 254 G C 0.364 175.267 174.900 0.004 0.000 0.988 254 G CA 0.126 45.248 45.100 0.037 0.000 0.659 254 G HN 1.567 nan 8.290 nan 0.000 0.522 255 A N -0.012 122.803 122.820 -0.008 0.000 2.546 255 A HA 0.488 4.809 4.320 0.001 0.000 0.243 255 A C 1.034 178.596 177.584 -0.037 0.000 1.063 255 A CA 1.290 53.307 52.037 -0.033 0.000 0.757 255 A CB 0.125 19.105 19.000 -0.032 0.000 0.991 255 A HN 0.372 nan 8.150 nan 0.000 0.503 256 D N 0.110 120.478 120.400 -0.054 0.000 2.289 256 D HA 0.217 4.858 4.640 0.001 0.000 0.207 256 D C 0.248 176.539 176.300 -0.016 0.000 0.966 256 D CA 1.438 55.414 54.000 -0.041 0.000 0.868 256 D CB 0.361 41.126 40.800 -0.059 0.000 0.943 256 D HN 0.354 nan 8.370 nan 0.000 0.514 257 V N 0.121 120.027 119.914 -0.013 0.000 3.098 257 V HA 0.372 4.493 4.120 0.001 0.000 0.294 257 V C -1.939 174.246 176.094 0.151 0.000 1.351 257 V CA -0.847 61.508 62.300 0.092 0.000 0.999 257 V CB 1.710 33.641 31.823 0.179 0.000 1.104 257 V HN -0.080 nan 8.190 nan 0.000 0.438 258 L N 4.385 125.730 121.223 0.204 0.000 2.303 258 L HA 0.850 5.191 4.340 0.001 0.000 0.266 258 L C -0.754 176.261 176.870 0.243 0.000 1.011 258 L CA -0.677 54.288 54.840 0.209 0.000 0.818 258 L CB 2.021 44.133 42.059 0.089 0.000 1.326 258 L HN 0.781 nan 8.230 nan 0.000 0.435 259 C N 2.096 121.505 119.300 0.182 0.000 2.716 259 C HA 0.467 4.928 4.460 0.001 0.000 0.366 259 C C -0.229 174.749 174.990 -0.021 0.000 1.073 259 C CA -0.599 58.415 59.018 -0.006 0.000 1.260 259 C CB 0.267 27.981 27.740 -0.044 0.000 1.755 259 C HN 0.646 nan 8.230 nan 0.000 0.475 260 I N 4.685 125.209 120.570 -0.077 0.000 2.587 260 I HA 0.115 4.286 4.170 0.001 0.000 0.284 260 I C 0.213 176.316 176.117 -0.023 0.000 1.134 260 I CA 0.799 62.078 61.300 -0.034 0.000 1.410 260 I CB 0.322 38.294 38.000 -0.046 0.000 1.392 260 I HN 0.612 nan 8.210 nan 0.000 0.545 261 D N 5.896 126.302 120.400 0.010 0.000 2.347 261 D HA 0.367 5.008 4.640 0.001 0.000 0.235 261 D C -0.644 175.674 176.300 0.030 0.000 1.149 261 D CA 0.212 54.223 54.000 0.019 0.000 0.850 261 D CB 0.905 41.726 40.800 0.036 0.000 1.061 261 D HN 0.464 nan 8.370 nan 0.000 0.487 262 S N 1.403 117.119 115.700 0.027 0.000 2.565 262 S HA 0.343 4.814 4.470 0.001 0.000 0.269 262 S C 0.593 175.214 174.600 0.034 0.000 1.153 262 S CA -0.266 57.957 58.200 0.038 0.000 0.835 262 S CB 0.982 64.213 63.200 0.051 0.000 1.122 262 S HN 0.303 nan 8.310 nan 0.000 0.462 263 S N 1.039 116.761 115.700 0.037 0.000 2.558 263 S HA 0.229 4.700 4.470 0.001 0.000 0.217 263 S C 0.037 174.660 174.600 0.038 0.000 0.975 263 S CA 0.369 58.587 58.200 0.031 0.000 0.912 263 S CB -0.124 63.092 63.200 0.027 0.000 0.776 263 S HN 0.640 nan 8.310 nan 0.000 0.526 264 D N 0.461 120.893 120.400 0.054 0.000 2.472 264 D HA 0.355 4.995 4.640 0.001 0.000 0.248 264 D C 0.687 177.050 176.300 0.104 0.000 1.271 264 D CA -0.276 53.769 54.000 0.075 0.000 0.888 264 D CB 0.643 41.483 40.800 0.067 0.000 1.337 264 D HN 0.122 nan 8.370 nan 0.000 0.526 265 G N 1.376 110.235 108.800 0.099 0.000 2.848 265 G HA2 -0.103 3.858 3.960 0.001 0.000 0.208 265 G HA3 -0.103 3.858 3.960 0.001 0.000 0.208 265 G C 0.490 175.507 174.900 0.195 0.000 1.152 265 G CA -0.116 45.051 45.100 0.112 0.000 0.789 265 G HN 0.383 nan 8.290 nan 0.000 0.531 266 F N 3.528 123.480 119.950 0.002 0.000 2.652 266 F HA 0.451 4.978 4.527 0.001 0.000 0.352 266 F C 0.532 176.259 175.800 -0.122 0.000 1.259 266 F CA -1.579 56.378 58.000 -0.071 0.000 1.249 266 F CB -0.615 38.326 39.000 -0.099 0.000 1.628 266 F HN 0.090 nan 8.300 nan 0.000 0.654 267 S N 1.207 117.046 115.700 0.231 0.000 2.570 267 S HA 0.360 4.831 4.470 0.001 0.000 0.270 267 S C 0.537 175.260 174.600 0.206 0.000 1.149 267 S CA -0.897 57.365 58.200 0.103 0.000 0.837 267 S CB 1.558 64.856 63.200 0.162 0.000 1.124 267 S HN 0.358 nan 8.310 nan 0.000 0.465 268 E N 0.268 120.504 120.200 0.059 0.000 2.153 268 E HA -0.100 4.251 4.350 0.001 0.000 0.194 268 E C 0.760 177.359 176.600 -0.002 0.000 0.988 268 E CA 1.472 57.896 56.400 0.040 0.000 0.811 268 E CB -0.130 29.461 29.700 -0.182 0.000 0.746 268 E HN 0.776 nan 8.360 nan 0.000 0.466 269 W N 1.455 122.813 121.300 0.097 0.000 2.342 269 W HA -0.184 4.477 4.660 0.001 0.000 0.297 269 W C 2.457 178.987 176.519 0.017 0.000 1.213 269 W CA 0.551 57.936 57.345 0.067 0.000 1.251 269 W CB 0.109 29.612 29.460 0.072 0.000 1.136 269 W HN 0.098 nan 8.180 nan 0.000 0.526 270 Q N 0.251 120.214 119.800 0.271 0.000 2.123 270 Q HA -0.179 4.161 4.340 0.001 0.000 0.199 270 Q C 2.013 178.042 176.000 0.049 0.000 0.966 270 Q CA 1.173 57.053 55.803 0.128 0.000 0.845 270 Q CB -0.493 28.321 28.738 0.125 0.000 0.907 270 Q HN 0.366 nan 8.270 nan 0.000 0.439 271 K N 1.084 121.535 120.400 0.086 0.000 2.097 271 K HA -0.098 4.222 4.320 0.001 0.000 0.206 271 K C 1.997 178.582 176.600 -0.024 0.000 1.049 271 K CA 0.776 57.042 56.287 -0.034 0.000 0.933 271 K CB -0.005 32.465 32.500 -0.050 0.000 0.717 271 K HN 0.093 nan 8.250 nan 0.000 0.442 272 I N 0.460 121.043 120.570 0.021 0.000 2.202 272 I HA -0.243 3.927 4.170 0.001 0.000 0.242 272 I C 2.068 178.163 176.117 -0.036 0.000 1.091 272 I CA 1.344 62.671 61.300 0.045 0.000 1.368 272 I CB -0.431 37.639 38.000 0.118 0.000 1.058 272 I HN 0.229 nan 8.210 nan 0.000 0.410 273 T N 1.412 115.836 114.554 -0.217 0.000 2.684 273 T HA -0.151 4.200 4.350 0.001 0.000 0.267 273 T C 1.920 176.492 174.700 -0.214 0.000 1.036 273 T CA 1.505 63.232 62.100 -0.622 0.000 1.148 273 T CB -0.323 68.197 68.868 -0.581 0.000 0.863 273 T HN 0.236 nan 8.240 nan 0.000 0.436 274 I N 1.181 121.686 120.570 -0.108 0.000 2.226 274 I HA -0.102 4.068 4.170 0.001 0.000 0.245 274 I C 2.916 179.036 176.117 0.005 0.000 1.100 274 I CA 1.256 62.528 61.300 -0.048 0.000 1.374 274 I CB -0.779 37.171 38.000 -0.084 0.000 1.057 274 I HN 0.317 nan 8.210 nan 0.000 0.413 275 G N -0.014 108.791 108.800 0.008 0.000 2.422 275 G HA2 -0.299 3.661 3.960 0.001 0.000 0.218 275 G HA3 -0.299 3.661 3.960 0.001 0.000 0.218 275 G C 1.422 176.385 174.900 0.104 0.000 1.146 275 G CA 0.399 45.522 45.100 0.038 0.000 0.769 275 G HN 0.497 nan 8.290 nan 0.000 0.547 276 W N 1.063 122.360 121.300 -0.006 0.000 2.407 276 W HA 0.082 4.742 4.660 0.001 0.000 0.305 276 W C 2.365 178.959 176.519 0.125 0.000 1.196 276 W CA 1.057 58.458 57.345 0.094 0.000 1.311 276 W CB -0.138 29.449 29.460 0.212 0.000 1.135 276 W HN 0.144 nan 8.180 nan 0.000 0.514 277 I N 0.736 121.487 120.570 0.302 0.000 2.208 277 I HA -0.352 3.819 4.170 0.001 0.000 0.245 277 I C 2.575 178.739 176.117 0.078 0.000 1.097 277 I CA 1.197 62.635 61.300 0.230 0.000 1.363 277 I CB -0.617 37.520 38.000 0.229 0.000 1.051 277 I HN -0.059 nan 8.210 nan 0.000 0.413 278 R N 0.463 120.978 120.500 0.025 0.000 2.081 278 R HA -0.182 4.159 4.340 0.001 0.000 0.235 278 R C 1.896 178.148 176.300 -0.080 0.000 1.131 278 R CA 1.472 57.569 56.100 -0.006 0.000 0.960 278 R CB -0.961 29.333 30.300 -0.010 0.000 0.856 278 R HN 0.353 nan 8.270 nan 0.000 0.436 279 D N 0.713 121.025 120.400 -0.146 0.000 2.123 279 D HA -0.144 4.496 4.640 0.001 0.000 0.196 279 D C 1.474 177.581 176.300 -0.322 0.000 0.992 279 D CA 1.311 55.186 54.000 -0.208 0.000 0.833 279 D CB 0.258 40.922 40.800 -0.227 0.000 0.954 279 D HN -0.005 nan 8.370 nan 0.000 0.455 280 K N -0.921 119.170 120.400 -0.515 0.000 2.211 280 K HA -0.017 4.304 4.320 0.001 0.000 0.201 280 K C 1.183 177.354 176.600 -0.715 0.000 1.052 280 K CA 0.685 56.536 56.287 -0.726 0.000 0.973 280 K CB -0.019 31.767 32.500 -1.191 0.000 0.766 280 K HN 0.370 nan 8.250 nan 0.000 0.466 281 Y N -0.564 119.624 120.300 -0.187 0.000 2.563 281 Y HA 0.255 4.805 4.550 0.001 0.000 0.250 281 Y C 1.312 177.176 175.900 -0.061 0.000 1.126 281 Y CA -0.046 57.998 58.100 -0.094 0.000 1.231 281 Y CB 0.539 38.965 38.460 -0.057 0.000 1.288 281 Y HN 0.181 nan 8.280 nan 0.000 0.537 282 G N 1.170 110.002 108.800 0.054 0.000 2.574 282 G HA2 -0.361 3.600 3.960 0.001 0.000 0.286 282 G HA3 -0.361 3.600 3.960 0.001 0.000 0.286 282 G C 0.417 175.355 174.900 0.062 0.000 1.212 282 G CA 0.758 45.880 45.100 0.036 0.000 0.979 282 G HN 0.275 nan 8.290 nan 0.000 0.557 283 D N 0.809 121.242 120.400 0.056 0.000 2.340 283 D HA 0.134 4.775 4.640 0.001 0.000 0.220 283 D C 2.223 178.563 176.300 0.066 0.000 1.039 283 D CA 0.506 54.541 54.000 0.059 0.000 0.866 283 D CB 0.163 40.997 40.800 0.057 0.000 0.913 283 D HN 0.540 nan 8.370 nan 0.000 0.523 284 K N -0.124 120.323 120.400 0.078 0.000 2.217 284 K HA 0.027 4.347 4.320 0.001 0.000 0.202 284 K C 0.471 177.093 176.600 0.036 0.000 1.051 284 K CA 0.523 56.852 56.287 0.071 0.000 0.952 284 K CB 0.679 33.240 32.500 0.103 0.000 0.736 284 K HN -0.058 nan 8.250 nan 0.000 0.453 285 V N 3.045 122.969 119.914 0.016 0.000 2.370 285 V HA 0.126 4.247 4.120 0.001 0.000 0.283 285 V C -0.370 175.722 176.094 -0.003 0.000 1.023 285 V CA -0.928 61.334 62.300 -0.064 0.000 0.857 285 V CB 1.415 33.082 31.823 -0.260 0.000 0.985 285 V HN 0.049 nan 8.190 nan 0.000 0.443 286 K N 3.734 124.148 120.400 0.023 0.000 2.234 286 K HA 0.545 4.865 4.320 0.001 0.000 0.282 286 K C -0.590 176.045 176.600 0.058 0.000 1.039 286 K CA -0.299 56.028 56.287 0.067 0.000 0.928 286 K CB 2.001 34.574 32.500 0.121 0.000 1.039 286 K HN 0.434 nan 8.250 nan 0.000 0.470 287 V N 1.977 121.896 119.914 0.008 0.000 2.525 287 V HA 0.569 4.690 4.120 0.001 0.000 0.299 287 V C -0.021 175.896 176.094 -0.295 0.000 1.034 287 V CA -0.519 61.738 62.300 -0.072 0.000 0.863 287 V CB 1.598 33.386 31.823 -0.058 0.000 0.999 287 V HN 0.843 nan 8.190 nan 0.000 0.423 288 G N 4.597 113.028 108.800 -0.615 0.000 2.537 288 G HA2 0.810 4.771 3.960 0.001 0.000 0.273 288 G HA3 0.810 4.771 3.960 0.001 0.000 0.273 288 G C -0.274 174.166 174.900 -0.766 0.000 1.189 288 G CA 0.102 44.216 45.100 -1.643 0.000 0.881 288 G HN 1.683 nan 8.290 nan 0.000 0.535 289 A N -1.297 121.152 122.820 -0.618 0.000 2.599 289 A HA 0.959 5.279 4.320 0.001 0.000 0.290 289 A C 0.515 177.998 177.584 -0.169 0.000 1.101 289 A CA 0.411 52.275 52.037 -0.289 0.000 0.674 289 A CB 0.910 19.775 19.000 -0.225 0.000 1.277 289 A HN 2.635 nan 8.150 nan 0.000 0.419 290 G N 0.442 109.189 108.800 -0.088 0.000 2.596 290 G HA2 0.146 4.106 3.960 0.001 0.000 0.258 290 G HA3 0.146 4.106 3.960 0.001 0.000 0.258 290 G C 0.009 174.906 174.900 -0.005 0.000 1.207 290 G CA 0.902 45.982 45.100 -0.033 0.000 0.954 290 G HN 2.425 nan 8.290 nan 0.000 0.551 291 N N -1.092 117.604 118.700 -0.006 0.000 3.789 291 N HA 0.119 4.860 4.740 0.001 0.000 0.269 291 N C -0.635 174.882 175.510 0.011 0.000 1.052 291 N CA 0.889 53.941 53.050 0.004 0.000 0.894 291 N CB -0.998 37.495 38.487 0.010 0.000 1.312 291 N HN 1.629 nan 8.380 nan 0.000 0.565 292 I N -1.977 118.591 120.570 -0.004 0.000 3.206 292 I HA 0.845 5.015 4.170 0.001 0.000 0.313 292 I C 0.961 177.069 176.117 -0.015 0.000 1.103 292 I CA -0.747 60.549 61.300 -0.007 0.000 0.985 292 I CB 1.554 39.514 38.000 -0.066 0.000 1.240 292 I HN 0.069 nan 8.210 nan 0.000 0.464 293 V N -1.864 118.039 119.914 -0.019 0.000 3.372 293 V HA 0.511 4.631 4.120 0.001 0.000 0.304 293 V C -0.784 175.277 176.094 -0.056 0.000 1.530 293 V CA 0.273 62.545 62.300 -0.046 0.000 1.080 293 V CB -0.654 31.134 31.823 -0.059 0.000 0.929 293 V HN 1.003 nan 8.190 nan 0.000 0.455 294 D N -0.770 119.612 120.400 -0.030 0.000 2.579 294 D HA 0.439 5.080 4.640 0.001 0.000 0.257 294 D C 1.224 177.525 176.300 0.002 0.000 1.176 294 D CA 0.141 54.130 54.000 -0.019 0.000 0.914 294 D CB 1.341 42.153 40.800 0.020 0.000 1.431 294 D HN 0.010 nan 8.370 nan 0.000 0.454 295 G N -0.157 108.653 108.800 0.017 0.000 2.442 295 G HA2 -0.319 3.641 3.960 0.001 0.000 0.219 295 G HA3 -0.319 3.641 3.960 0.001 0.000 0.219 295 G C 1.078 176.021 174.900 0.072 0.000 1.141 295 G CA 1.172 46.298 45.100 0.044 0.000 0.763 295 G HN 0.691 nan 8.290 nan 0.000 0.554 296 E N 0.185 120.412 120.200 0.045 0.000 2.077 296 E HA -0.053 4.297 4.350 0.001 0.000 0.193 296 E C 2.634 179.031 176.600 -0.338 0.000 0.989 296 E CA 1.060 57.467 56.400 0.011 0.000 0.800 296 E CB -0.472 29.330 29.700 0.171 0.000 0.746 296 E HN 0.341 nan 8.360 nan 0.000 0.452 297 G N 0.224 108.713 108.800 -0.518 0.000 2.403 297 G HA2 -0.265 3.696 3.960 0.001 0.000 0.216 297 G HA3 -0.265 3.696 3.960 0.001 0.000 0.216 297 G C 1.329 175.943 174.900 -0.477 0.000 1.154 297 G CA 0.513 45.004 45.100 -1.015 0.000 0.784 297 G HN 0.376 nan 8.290 nan 0.000 0.538 298 F N 1.824 121.582 119.950 -0.320 0.000 2.075 298 F HA -0.060 4.468 4.527 0.001 0.000 0.297 298 F C 2.707 178.352 175.800 -0.259 0.000 1.113 298 F CA 1.900 59.752 58.000 -0.247 0.000 1.218 298 F CB -0.117 38.765 39.000 -0.197 0.000 0.984 298 F HN 0.113 nan 8.300 nan 0.000 0.472 299 R N -0.427 120.010 120.500 -0.105 0.000 2.091 299 R HA -0.271 4.069 4.340 0.001 0.000 0.238 299 R C 2.210 178.378 176.300 -0.220 0.000 1.136 299 R CA 2.227 58.247 56.100 -0.133 0.000 0.959 299 R CB -1.590 28.762 30.300 0.085 0.000 0.856 299 R HN 0.527 nan 8.270 nan 0.000 0.437 300 Y N 0.314 120.423 120.300 -0.318 0.000 2.145 300 Y HA -0.138 4.413 4.550 0.001 0.000 0.286 300 Y C 1.753 177.493 175.900 -0.267 0.000 1.145 300 Y CA 2.008 59.968 58.100 -0.233 0.000 1.148 300 Y CB -0.157 38.160 38.460 -0.238 0.000 0.981 300 Y HN 0.071 nan 8.280 nan 0.000 0.507 301 L N -0.755 120.276 121.223 -0.319 0.000 2.156 301 L HA -0.129 4.212 4.340 0.001 0.000 0.208 301 L C 2.699 179.267 176.870 -0.502 0.000 1.095 301 L CA 0.819 55.431 54.840 -0.380 0.000 0.770 301 L CB -0.876 40.995 42.059 -0.314 0.000 0.914 301 L HN 0.320 nan 8.230 nan 0.000 0.439 302 A N 0.080 122.464 122.820 -0.728 0.000 1.858 302 A HA -0.220 4.101 4.320 0.001 0.000 0.216 302 A C 1.910 179.232 177.584 -0.437 0.000 1.190 302 A CA 1.856 53.403 52.037 -0.816 0.000 0.617 302 A CB -0.502 17.607 19.000 -1.485 0.000 0.827 302 A HN 0.311 nan 8.150 nan 0.000 0.443 303 D N -0.006 120.195 120.400 -0.332 0.000 2.263 303 D HA -0.006 4.634 4.640 0.001 0.000 0.208 303 D C 1.979 178.149 176.300 -0.217 0.000 0.971 303 D CA 1.217 55.124 54.000 -0.155 0.000 0.867 303 D CB -0.222 40.513 40.800 -0.108 0.000 0.929 303 D HN 0.446 nan 8.370 nan 0.000 0.492 304 A N -0.261 122.358 122.820 -0.336 0.000 2.119 304 A HA 0.303 4.623 4.320 0.001 0.000 0.216 304 A C 1.842 179.311 177.584 -0.192 0.000 1.152 304 A CA 1.471 53.323 52.037 -0.308 0.000 0.708 304 A CB -0.007 18.757 19.000 -0.393 0.000 0.805 304 A HN 0.282 nan 8.150 nan 0.000 0.460 305 G N -2.464 106.227 108.800 -0.182 0.000 2.168 305 G HA2 0.198 4.159 3.960 0.001 0.000 0.197 305 G HA3 0.198 4.159 3.960 0.001 0.000 0.197 305 G C 0.377 175.205 174.900 -0.120 0.000 0.997 305 G CA 0.097 45.128 45.100 -0.115 0.000 0.658 305 G HN 1.500 nan 8.290 nan 0.000 0.513 306 A N 0.305 123.012 122.820 -0.187 0.000 2.531 306 A HA 0.458 4.779 4.320 0.001 0.000 0.236 306 A C 1.227 178.738 177.584 -0.122 0.000 1.062 306 A CA 1.059 52.981 52.037 -0.192 0.000 0.760 306 A CB 0.258 19.098 19.000 -0.266 0.000 0.995 306 A HN 0.252 nan 8.150 nan 0.000 0.501 307 D N 0.198 120.551 120.400 -0.078 0.000 2.249 307 D HA 0.130 4.770 4.640 0.001 0.000 0.205 307 D C -0.039 176.399 176.300 0.231 0.000 0.962 307 D CA 1.507 55.554 54.000 0.079 0.000 0.860 307 D CB 0.062 40.943 40.800 0.135 0.000 0.955 307 D HN 0.589 nan 8.370 nan 0.000 0.505 308 F N -0.610 119.390 119.950 0.083 0.000 2.654 308 F HA 0.541 5.069 4.527 0.001 0.000 0.308 308 F C -1.766 174.048 175.800 0.023 0.000 1.108 308 F CA -1.427 56.645 58.000 0.120 0.000 0.957 308 F CB 0.834 40.025 39.000 0.317 0.000 1.309 308 F HN -0.372 nan 8.300 nan 0.000 0.446 309 I N 2.756 123.494 120.570 0.280 0.000 2.436 309 I HA 0.405 4.576 4.170 0.001 0.000 0.289 309 I C -0.731 175.478 176.117 0.154 0.000 1.010 309 I CA -0.878 60.482 61.300 0.100 0.000 1.098 309 I CB 2.162 40.159 38.000 -0.006 0.000 1.266 309 I HN 0.664 nan 8.210 nan 0.000 0.434 310 K N 6.544 127.006 120.400 0.103 0.000 2.183 310 K HA 0.622 4.943 4.320 0.001 0.000 0.274 310 K C -1.032 175.570 176.600 0.004 0.000 1.009 310 K CA -0.350 55.968 56.287 0.053 0.000 0.888 310 K CB 0.983 33.530 32.500 0.079 0.000 1.078 310 K HN 0.482 nan 8.250 nan 0.000 0.459 311 I N 2.792 123.346 120.570 -0.027 0.000 2.377 311 I HA 0.526 4.697 4.170 0.001 0.000 0.293 311 I C 0.023 176.119 176.117 -0.035 0.000 0.987 311 I CA -0.512 60.768 61.300 -0.033 0.000 1.185 311 I CB 1.987 39.956 38.000 -0.052 0.000 1.341 311 I HN 0.803 nan 8.210 nan 0.000 0.455 312 G N 6.929 115.707 108.800 -0.036 0.000 2.414 312 G HA2 0.189 4.150 3.960 0.001 0.000 0.213 312 G HA3 0.189 4.150 3.960 0.001 0.000 0.213 312 G C -1.229 173.655 174.900 -0.027 0.000 1.444 312 G CA -0.843 44.233 45.100 -0.039 0.000 1.076 312 G HN 0.470 nan 8.290 nan 0.000 0.638 313 I N 2.081 122.629 120.570 -0.037 0.000 2.534 313 I HA 0.539 4.710 4.170 0.001 0.000 0.286 313 I C 1.099 177.196 176.117 -0.034 0.000 1.094 313 I CA 0.152 61.438 61.300 -0.024 0.000 1.055 313 I CB 1.785 39.777 38.000 -0.014 0.000 1.225 313 I HN 1.628 nan 8.210 nan 0.000 0.435 314 G N 3.955 112.740 108.800 -0.024 0.000 2.176 314 G HA2 -0.246 3.715 3.960 0.001 0.000 0.253 314 G HA3 -0.246 3.715 3.960 0.001 0.000 0.253 314 G C 0.930 175.809 174.900 -0.034 0.000 0.979 314 G CA 0.364 45.448 45.100 -0.026 0.000 0.641 314 G HN 0.864 nan 8.290 nan 0.000 0.530 315 G N 0.545 109.319 108.800 -0.044 0.000 2.683 315 G HA2 0.466 4.427 3.960 0.001 0.000 0.213 315 G HA3 0.466 4.427 3.960 0.001 0.000 0.213 315 G C 1.166 176.055 174.900 -0.019 0.000 1.142 315 G CA 0.943 46.011 45.100 -0.054 0.000 0.793 315 G HN 1.399 nan 8.290 nan 0.000 0.534 316 G N 0.671 109.471 108.800 0.001 0.000 2.562 316 G HA2 0.263 4.223 3.960 0.001 0.000 0.233 316 G HA3 0.263 4.223 3.960 0.001 0.000 0.233 316 G C 1.382 176.303 174.900 0.036 0.000 1.266 316 G CA 0.624 45.741 45.100 0.029 0.000 0.852 316 G HN 0.491 nan 8.290 nan 0.000 0.581 317 S N 1.163 116.902 115.700 0.065 0.000 2.382 317 S HA -0.177 4.293 4.470 0.001 0.000 0.228 317 S C 1.899 176.545 174.600 0.076 0.000 1.027 317 S CA 1.359 59.601 58.200 0.070 0.000 0.991 317 S CB -0.361 62.894 63.200 0.091 0.000 0.823 317 S HN 0.907 nan 8.310 nan 0.000 0.469 318 I N -0.128 120.491 120.570 0.082 0.000 3.838 318 I HA 0.426 4.596 4.170 0.001 0.000 0.320 318 I C 0.693 176.807 176.117 -0.005 0.000 1.429 318 I CA -0.945 60.366 61.300 0.019 0.000 1.223 318 I CB -0.903 37.041 38.000 -0.093 0.000 1.147 318 I HN 0.268 nan 8.210 nan 0.000 0.410 324 Q N 0.940 120.739 119.800 -0.000 0.000 2.252 324 Q HA 0.212 4.553 4.340 0.001 0.000 0.195 324 Q C 1.513 177.513 176.000 -0.000 0.000 0.974 324 Q CA 0.675 56.478 55.803 0.000 0.000 0.846 324 Q CB 0.435 29.173 28.738 0.001 0.000 0.943 324 Q HN -0.046 nan 8.270 nan 0.000 0.516 325 K N -0.356 120.043 120.400 -0.001 0.000 2.353 325 K HA 0.189 4.509 4.320 0.001 0.000 0.195 325 K C 0.544 177.142 176.600 -0.003 0.000 1.031 325 K CA 0.514 56.800 56.287 -0.001 0.000 1.079 325 K CB 1.020 33.520 32.500 0.000 0.000 0.857 325 K HN 0.375 nan 8.250 nan 0.000 0.535 326 G N 2.324 111.122 108.800 -0.004 0.000 2.198 326 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 326 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 326 G C -0.013 174.883 174.900 -0.008 0.000 1.025 326 G CA 0.091 45.188 45.100 -0.005 0.000 0.769 326 G HN 0.249 nan 8.290 nan 0.000 0.507 327 I N 0.102 120.667 120.570 -0.008 0.000 2.493 327 I HA 0.717 4.887 4.170 0.001 0.000 0.298 327 I C 0.824 176.931 176.117 -0.016 0.000 0.998 327 I CA 0.139 61.434 61.300 -0.010 0.000 1.137 327 I CB 1.862 39.859 38.000 -0.003 0.000 1.310 327 I HN 0.574 nan 8.210 nan 0.000 0.445 328 G N 4.869 113.653 108.800 -0.025 0.000 2.362 328 G HA2 0.284 4.244 3.960 0.001 0.000 0.288 328 G HA3 0.284 4.244 3.960 0.001 0.000 0.288 328 G C -1.745 173.115 174.900 -0.066 0.000 1.305 328 G CA -0.896 44.179 45.100 -0.040 0.000 0.910 328 G HN 0.675 nan 8.290 nan 0.000 0.518 329 R N -1.102 119.347 120.500 -0.085 0.000 2.687 329 R HA 0.542 4.882 4.340 0.001 0.000 0.265 329 R C 0.260 176.481 176.300 -0.130 0.000 1.048 329 R CA -0.192 55.837 56.100 -0.118 0.000 0.884 329 R CB 1.218 31.435 30.300 -0.138 0.000 1.258 329 R HN 1.639 nan 8.270 nan 0.000 0.469 330 G N 1.703 110.418 108.800 -0.141 0.000 2.305 330 G HA2 -0.092 3.868 3.960 0.001 0.000 0.243 330 G HA3 -0.092 3.868 3.960 0.001 0.000 0.243 330 G C 0.528 175.295 174.900 -0.223 0.000 1.288 330 G CA -0.007 44.998 45.100 -0.157 0.000 0.901 330 G HN 0.696 nan 8.290 nan 0.000 0.516 331 Q N 2.601 122.200 119.800 -0.335 0.000 2.096 331 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 331 Q C 2.676 178.317 176.000 -0.597 0.000 0.982 331 Q CA 2.580 58.096 55.803 -0.478 0.000 0.850 331 Q CB -0.331 28.006 28.738 -0.668 0.000 0.901 331 Q HN 0.702 nan 8.270 nan 0.000 0.422 332 A N -0.942 121.459 122.820 -0.698 0.000 1.858 332 A HA -0.182 4.138 4.320 0.001 0.000 0.216 332 A C 2.319 179.786 177.584 -0.195 0.000 1.190 332 A CA 2.020 53.784 52.037 -0.454 0.000 0.617 332 A CB -1.117 17.773 19.000 -0.183 0.000 0.827 332 A HN 0.484 nan 8.150 nan 0.000 0.443 333 T N 0.350 114.849 114.554 -0.090 0.000 2.788 333 T HA -0.009 4.342 4.350 0.001 0.000 0.268 333 T C 2.180 176.818 174.700 -0.103 0.000 1.044 333 T CA 1.501 63.576 62.100 -0.043 0.000 1.139 333 T CB -0.438 68.422 68.868 -0.014 0.000 0.867 333 T HN 0.596 nan 8.240 nan 0.000 0.454 334 A N 0.985 123.721 122.820 -0.140 0.000 1.877 334 A HA -0.054 4.266 4.320 0.001 0.000 0.216 334 A C 2.590 180.105 177.584 -0.115 0.000 1.186 334 A CA 1.411 53.371 52.037 -0.128 0.000 0.620 334 A CB -1.019 17.901 19.000 -0.133 0.000 0.822 334 A HN 0.354 nan 8.150 nan 0.000 0.443 335 V N 0.281 120.123 119.914 -0.120 0.000 2.307 335 V HA -0.264 3.857 4.120 0.001 0.000 0.245 335 V C 2.439 178.472 176.094 -0.103 0.000 1.045 335 V CA 2.025 64.270 62.300 -0.091 0.000 1.024 335 V CB -0.705 31.103 31.823 -0.026 0.000 0.651 335 V HN 0.573 nan 8.190 nan 0.000 0.449 336 I N 0.422 120.931 120.570 -0.102 0.000 2.208 336 I HA -0.272 3.898 4.170 0.001 0.000 0.245 336 I C 2.345 178.407 176.117 -0.091 0.000 1.097 336 I CA 2.186 63.429 61.300 -0.095 0.000 1.363 336 I CB -0.440 37.507 38.000 -0.088 0.000 1.051 336 I HN 0.395 nan 8.210 nan 0.000 0.413 337 D N 0.576 120.923 120.400 -0.088 0.000 2.097 337 D HA -0.132 4.509 4.640 0.001 0.000 0.197 337 D C 2.164 178.388 176.300 -0.127 0.000 0.984 337 D CA 1.110 55.061 54.000 -0.081 0.000 0.826 337 D CB 0.109 40.867 40.800 -0.069 0.000 0.973 337 D HN 0.046 nan 8.370 nan 0.000 0.460 338 V N -0.084 119.738 119.914 -0.154 0.000 2.407 338 V HA -0.187 3.933 4.120 0.001 0.000 0.248 338 V C 2.591 178.429 176.094 -0.427 0.000 1.055 338 V CA 1.148 63.297 62.300 -0.252 0.000 1.049 338 V CB -0.312 31.412 31.823 -0.165 0.000 0.662 338 V HN 0.153 nan 8.190 nan 0.000 0.455 339 V N 0.357 120.097 119.914 -0.290 0.000 2.343 339 V HA -0.267 3.854 4.120 0.001 0.000 0.247 339 V C 2.725 178.663 176.094 -0.261 0.000 1.051 339 V CA 2.033 64.164 62.300 -0.283 0.000 1.036 339 V CB -1.110 30.616 31.823 -0.163 0.000 0.654 339 V HN 0.564 nan 8.190 nan 0.000 0.451 340 A N -0.194 122.516 122.820 -0.183 0.000 1.908 340 A HA -0.280 4.040 4.320 0.001 0.000 0.218 340 A C 2.192 179.689 177.584 -0.145 0.000 1.181 340 A CA 2.207 54.173 52.037 -0.119 0.000 0.627 340 A CB -0.509 18.450 19.000 -0.068 0.000 0.818 340 A HN 0.554 nan 8.150 nan 0.000 0.445 341 E N -0.239 119.823 120.200 -0.230 0.000 2.072 341 E HA -0.163 4.187 4.350 0.001 0.000 0.191 341 E C 2.223 178.613 176.600 -0.349 0.000 0.985 341 E CA 1.148 57.417 56.400 -0.218 0.000 0.801 341 E CB -0.249 29.326 29.700 -0.208 0.000 0.750 341 E HN 0.412 nan 8.360 nan 0.000 0.452 342 R N 0.588 120.596 120.500 -0.820 0.000 2.091 342 R HA -0.114 4.227 4.340 0.001 0.000 0.238 342 R C 1.375 177.576 176.300 -0.165 0.000 1.136 342 R CA 1.595 57.224 56.100 -0.786 0.000 0.959 342 R CB -0.579 29.168 30.300 -0.921 0.000 0.856 342 R HN 0.216 nan 8.270 nan 0.000 0.437 343 N N 0.974 119.598 118.700 -0.128 0.000 2.244 343 N HA -0.098 4.643 4.740 0.001 0.000 0.183 343 N C 1.624 177.225 175.510 0.152 0.000 1.016 343 N CA 1.090 54.172 53.050 0.054 0.000 0.866 343 N CB -0.102 38.402 38.487 0.028 0.000 0.980 343 N HN 0.315 nan 8.380 nan 0.000 0.430 344 K N -0.214 120.240 120.400 0.090 0.000 2.057 344 K HA -0.126 4.194 4.320 0.001 0.000 0.206 344 K C 1.868 178.556 176.600 0.148 0.000 1.050 344 K CA 0.847 57.195 56.287 0.103 0.000 0.935 344 K CB -0.276 32.272 32.500 0.080 0.000 0.715 344 K HN 0.154 nan 8.250 nan 0.000 0.439 345 Y N 0.668 121.021 120.300 0.089 0.000 2.165 345 Y HA -0.287 4.264 4.550 0.001 0.000 0.286 345 Y C 2.080 178.055 175.900 0.125 0.000 1.155 345 Y CA 1.429 59.607 58.100 0.130 0.000 1.164 345 Y CB -0.281 38.336 38.460 0.262 0.000 0.978 345 Y HN 0.021 nan 8.280 nan 0.000 0.513 346 F N 1.187 121.217 119.950 0.133 0.000 2.069 346 F HA -0.203 4.325 4.527 0.001 0.000 0.298 346 F C 2.192 177.995 175.800 0.005 0.000 1.113 346 F CA 2.304 60.344 58.000 0.068 0.000 1.214 346 F CB -0.659 38.404 39.000 0.105 0.000 0.978 346 F HN 0.089 nan 8.300 nan 0.000 0.474 347 E N -0.342 119.827 120.200 -0.052 0.000 2.204 347 E HA -0.206 4.145 4.350 0.001 0.000 0.195 347 E C 2.000 178.485 176.600 -0.190 0.000 0.990 347 E CA 1.383 57.686 56.400 -0.162 0.000 0.821 347 E CB -0.128 29.573 29.700 0.001 0.000 0.750 347 E HN 0.620 nan 8.360 nan 0.000 0.477 348 E N -0.669 119.426 120.200 -0.175 0.000 2.140 348 E HA -0.074 4.276 4.350 0.001 0.000 0.191 348 E C 2.010 178.452 176.600 -0.263 0.000 0.973 348 E CA 1.510 57.794 56.400 -0.193 0.000 0.829 348 E CB 0.294 29.885 29.700 -0.181 0.000 0.781 348 E HN 0.236 nan 8.360 nan 0.000 0.466 349 T N -4.113 110.227 114.554 -0.357 0.000 2.971 349 T HA 0.289 4.639 4.350 0.001 0.000 0.252 349 T C 1.555 176.097 174.700 -0.264 0.000 1.022 349 T CA 0.423 62.325 62.100 -0.331 0.000 0.980 349 T CB 0.943 69.525 68.868 -0.478 0.000 1.044 349 T HN 0.237 nan 8.240 nan 0.000 0.501 350 G N 1.618 110.191 108.800 -0.379 0.000 2.159 350 G HA2 -0.187 3.774 3.960 0.001 0.000 0.256 350 G HA3 -0.187 3.774 3.960 0.001 0.000 0.256 350 G C -0.031 174.793 174.900 -0.125 0.000 0.977 350 G CA 0.173 45.021 45.100 -0.420 0.000 0.652 350 G HN 0.662 nan 8.290 nan 0.000 0.531 351 I N 0.522 121.106 120.570 0.022 0.000 2.330 351 I HA 0.384 4.555 4.170 0.001 0.000 0.289 351 I C -0.097 176.270 176.117 0.417 0.000 1.001 351 I CA -1.167 60.251 61.300 0.198 0.000 1.193 351 I CB 1.210 39.320 38.000 0.182 0.000 1.345 351 I HN 0.140 nan 8.210 nan 0.000 0.461 352 Y N 7.901 128.261 120.300 0.100 0.000 2.367 352 Y HA 0.515 5.066 4.550 0.001 0.000 0.342 352 Y C -0.344 175.454 175.900 -0.171 0.000 0.979 352 Y CA -0.389 57.628 58.100 -0.139 0.000 1.161 352 Y CB 0.700 38.682 38.460 -0.797 0.000 1.155 352 Y HN 0.384 nan 8.280 nan 0.000 0.503 353 I N 9.864 130.280 120.570 -0.257 0.000 2.330 353 I HA 0.313 4.483 4.170 0.001 0.000 0.289 353 I C -2.313 173.729 176.117 -0.125 0.000 1.001 353 I CA -2.289 58.978 61.300 -0.056 0.000 1.193 353 I CB 1.268 39.287 38.000 0.032 0.000 1.345 353 I HN 0.507 nan 8.210 nan 0.000 0.461 354 P HA 0.092 nan 4.420 nan 0.000 0.271 354 P C -0.833 176.554 177.300 0.144 0.000 1.218 354 P CA -0.170 63.084 63.100 0.257 0.000 0.780 354 P CB 0.818 32.843 31.700 0.541 0.000 0.901 355 V N 0.150 120.038 119.914 -0.043 0.000 2.823 355 V HA 0.639 4.760 4.120 0.001 0.000 0.312 355 V C -0.870 174.913 176.094 -0.519 0.000 1.072 355 V CA -0.976 61.237 62.300 -0.144 0.000 0.937 355 V CB 1.742 33.511 31.823 -0.090 0.000 1.013 355 V HN 0.704 nan 8.190 nan 0.000 0.430 356 C N 3.459 122.428 119.300 -0.552 0.000 2.319 356 C HA 0.724 5.184 4.460 0.001 0.000 0.323 356 C C 0.598 175.410 174.990 -0.296 0.000 1.277 356 C CA 0.090 58.652 59.018 -0.759 0.000 1.517 356 C CB 0.540 27.766 27.740 -0.856 0.000 2.206 356 C HN 1.211 nan 8.230 nan 0.000 0.486 357 S N 4.074 119.649 115.700 -0.209 0.000 2.422 357 S HA 0.263 4.734 4.470 0.001 0.000 0.283 357 S C -0.488 174.102 174.600 -0.017 0.000 1.163 357 S CA -0.032 58.135 58.200 -0.055 0.000 1.054 357 S CB -0.132 63.091 63.200 0.038 0.000 0.967 357 S HN 0.877 nan 8.310 nan 0.000 0.499 358 D N 3.937 124.332 120.400 -0.007 0.000 2.329 358 D HA 0.605 5.245 4.640 0.001 0.000 0.232 358 D C 0.468 176.789 176.300 0.035 0.000 1.088 358 D CA 0.980 54.992 54.000 0.019 0.000 0.835 358 D CB 0.722 41.526 40.800 0.007 0.000 1.078 358 D HN 0.910 nan 8.370 nan 0.000 0.495 359 G N 2.087 110.923 108.800 0.059 0.000 2.756 359 G HA2 0.352 4.313 3.960 0.001 0.000 0.678 359 G HA3 0.352 4.313 3.960 0.001 0.000 0.678 359 G C 0.758 175.705 174.900 0.079 0.000 1.349 359 G CA 0.051 45.186 45.100 0.058 0.000 0.847 359 G HN 1.497 nan 8.290 nan 0.000 0.548 360 G N -1.560 107.275 108.800 0.060 0.000 2.179 360 G HA2 -0.115 3.846 3.960 0.001 0.000 0.260 360 G HA3 -0.115 3.846 3.960 0.001 0.000 0.260 360 G C 0.525 175.529 174.900 0.172 0.000 0.977 360 G CA 0.710 45.852 45.100 0.070 0.000 0.641 360 G HN 1.638 nan 8.290 nan 0.000 0.533 361 I N 2.018 122.663 120.570 0.125 0.000 2.347 361 I HA 0.223 4.394 4.170 0.001 0.000 0.294 361 I C 1.663 177.797 176.117 0.029 0.000 1.090 361 I CA 0.068 61.420 61.300 0.086 0.000 1.314 361 I CB 0.812 38.777 38.000 -0.058 0.000 1.423 361 I HN -0.046 nan 8.210 nan 0.000 0.503 362 V N 7.371 127.353 119.914 0.113 0.000 2.672 362 V HA 0.014 4.135 4.120 0.001 0.000 0.242 362 V C 0.067 175.778 176.094 -0.638 0.000 1.059 362 V CA 0.898 63.003 62.300 -0.326 0.000 1.081 362 V CB -0.189 31.331 31.823 -0.506 0.000 0.752 362 V HN 0.506 nan 8.190 nan 0.000 0.472 363 Y N -0.522 119.492 120.300 -0.478 0.000 2.598 363 Y HA 0.441 4.991 4.550 0.001 0.000 0.340 363 Y C 1.073 176.720 175.900 -0.421 0.000 1.038 363 Y CA -1.597 56.210 58.100 -0.487 0.000 1.100 363 Y CB 0.507 38.579 38.460 -0.647 0.000 1.281 363 Y HN -0.136 nan 8.280 nan 0.000 0.488 364 D N 0.138 120.521 120.400 -0.029 0.000 2.149 364 D HA -0.222 4.418 4.640 0.001 0.000 0.198 364 D C 1.858 178.129 176.300 -0.047 0.000 0.990 364 D CA 1.843 55.815 54.000 -0.048 0.000 0.839 364 D CB -0.350 40.467 40.800 0.028 0.000 0.948 364 D HN 0.751 nan 8.370 nan 0.000 0.460 365 Y N 0.090 120.356 120.300 -0.058 0.000 2.403 365 Y HA -0.135 4.415 4.550 0.001 0.000 0.291 365 Y C 1.915 177.812 175.900 -0.004 0.000 1.143 365 Y CA 1.150 59.227 58.100 -0.039 0.000 1.257 365 Y CB -0.845 37.595 38.460 -0.033 0.000 0.984 365 Y HN 0.042 nan 8.280 nan 0.000 0.550 366 H N 0.338 119.066 119.070 -0.570 0.000 2.421 366 H HA -0.105 4.452 4.556 0.001 0.000 0.298 366 H C 2.014 176.980 175.328 -0.604 0.000 1.087 366 H CA 1.681 57.321 56.048 -0.679 0.000 1.330 366 H CB -0.366 29.026 29.762 -0.616 0.000 1.388 366 H HN 0.492 nan 8.280 nan 0.000 0.526 367 M N -0.451 119.000 119.600 -0.249 0.000 2.086 367 M HA -0.153 4.327 4.480 0.001 0.000 0.261 367 M C 2.211 178.406 176.300 -0.176 0.000 1.067 367 M CA 1.938 57.101 55.300 -0.229 0.000 1.116 367 M CB -0.287 32.207 32.600 -0.178 0.000 1.348 367 M HN 0.142 nan 8.290 nan 0.000 0.407 368 T N 1.316 115.814 114.554 -0.093 0.000 2.720 368 T HA -0.117 4.234 4.350 0.001 0.000 0.268 368 T C 1.853 176.514 174.700 -0.065 0.000 1.037 368 T CA 1.159 63.233 62.100 -0.044 0.000 1.144 368 T CB -0.413 68.468 68.868 0.021 0.000 0.864 368 T HN 0.299 nan 8.240 nan 0.000 0.444 369 L N 0.697 121.866 121.223 -0.090 0.000 2.017 369 L HA -0.124 4.216 4.340 0.001 0.000 0.208 369 L C 3.131 179.886 176.870 -0.191 0.000 1.073 369 L CA 1.371 56.145 54.840 -0.109 0.000 0.745 369 L CB -0.803 41.200 42.059 -0.093 0.000 0.894 369 L HN 0.271 nan 8.230 nan 0.000 0.432 370 A N 0.216 122.801 122.820 -0.393 0.000 1.883 370 A HA -0.206 4.115 4.320 0.001 0.000 0.217 370 A C 2.242 179.766 177.584 -0.099 0.000 1.186 370 A CA 1.618 53.511 52.037 -0.240 0.000 0.624 370 A CB -0.778 18.033 19.000 -0.315 0.000 0.822 370 A HN 0.364 nan 8.150 nan 0.000 0.444 371 L N -0.937 120.226 121.223 -0.100 0.000 2.017 371 L HA -0.201 4.140 4.340 0.001 0.000 0.208 371 L C 3.124 179.974 176.870 -0.034 0.000 1.073 371 L CA 1.140 55.952 54.840 -0.047 0.000 0.745 371 L CB -0.641 41.398 42.059 -0.034 0.000 0.894 371 L HN 0.448 nan 8.230 nan 0.000 0.432 372 A N -0.245 122.551 122.820 -0.040 0.000 1.978 372 A HA -0.215 4.106 4.320 0.001 0.000 0.220 372 A C 2.211 179.774 177.584 -0.034 0.000 1.170 372 A CA 1.696 53.716 52.037 -0.027 0.000 0.636 372 A CB -0.514 18.473 19.000 -0.021 0.000 0.810 372 A HN 0.408 nan 8.150 nan 0.000 0.448 373 M N -1.590 117.981 119.600 -0.047 0.000 2.630 373 M HA 0.114 4.595 4.480 0.001 0.000 0.254 373 M C 1.429 177.700 176.300 -0.049 0.000 1.092 373 M CA 0.977 56.242 55.300 -0.057 0.000 1.087 373 M CB 0.161 32.726 32.600 -0.058 0.000 1.453 373 M HN 0.650 nan 8.290 nan 0.000 0.509 374 G N -0.214 108.565 108.800 -0.034 0.000 2.260 374 G HA2 -0.103 3.857 3.960 0.001 0.000 0.179 374 G HA3 -0.103 3.857 3.960 0.001 0.000 0.179 374 G C 0.173 175.055 174.900 -0.029 0.000 1.002 374 G CA -0.247 44.836 45.100 -0.028 0.000 0.677 374 G HN 0.620 nan 8.290 nan 0.000 0.486 375 A N 0.644 123.438 122.820 -0.043 0.000 2.477 375 A HA 0.530 4.851 4.320 0.001 0.000 0.246 375 A C 1.101 178.670 177.584 -0.024 0.000 1.078 375 A CA 0.924 52.918 52.037 -0.072 0.000 0.770 375 A CB 0.263 19.214 19.000 -0.081 0.000 1.011 375 A HN 0.240 nan 8.150 nan 0.000 0.494 376 D N 0.564 120.950 120.400 -0.023 0.000 2.240 376 D HA 0.149 4.789 4.640 0.001 0.000 0.206 376 D C -0.037 176.414 176.300 0.252 0.000 0.963 376 D CA 1.425 55.515 54.000 0.150 0.000 0.863 376 D CB 0.098 41.079 40.800 0.300 0.000 0.973 376 D HN 0.611 nan 8.370 nan 0.000 0.501 377 F N -0.613 119.334 119.950 -0.005 0.000 2.662 377 F HA 0.574 5.101 4.527 0.001 0.000 0.312 377 F C -1.390 174.396 175.800 -0.022 0.000 1.113 377 F CA -1.495 56.492 58.000 -0.022 0.000 0.951 377 F CB 0.919 39.894 39.000 -0.041 0.000 1.344 377 F HN -0.397 nan 8.300 nan 0.000 0.462 378 I N 2.893 123.569 120.570 0.177 0.000 2.433 378 I HA 0.454 4.624 4.170 0.001 0.000 0.292 378 I C -0.696 175.515 176.117 0.157 0.000 1.001 378 I CA -0.800 60.543 61.300 0.072 0.000 1.119 378 I CB 2.044 40.046 38.000 0.002 0.000 1.289 378 I HN 0.755 nan 8.210 nan 0.000 0.438 379 M N 7.188 126.858 119.600 0.116 0.000 2.180 379 M HA 0.607 5.087 4.480 0.001 0.000 0.350 379 M C -1.876 174.518 176.300 0.156 0.000 1.125 379 M CA -0.438 54.961 55.300 0.165 0.000 1.031 379 M CB 0.948 33.612 32.600 0.106 0.000 1.623 379 M HN 0.434 nan 8.290 nan 0.000 0.451 380 L N 4.137 125.516 121.223 0.259 0.000 2.401 380 L HA 0.717 5.057 4.340 0.001 0.000 0.266 380 L C 0.466 177.524 176.870 0.314 0.000 0.991 380 L CA -0.229 54.747 54.840 0.226 0.000 0.818 380 L CB 1.997 44.123 42.059 0.111 0.000 1.321 380 L HN 0.845 nan 8.230 nan 0.000 0.413 381 G N 0.077 108.982 108.800 0.175 0.000 2.797 381 G HA2 0.034 3.995 3.960 0.001 0.000 0.211 381 G HA3 0.034 3.995 3.960 0.001 0.000 0.211 381 G C 1.284 176.091 174.900 -0.155 0.000 1.236 381 G CA 0.105 45.290 45.100 0.141 0.000 0.833 381 G HN 0.533 nan 8.290 nan 0.000 0.624 382 R N -0.735 119.550 120.500 -0.359 0.000 2.103 382 R HA -0.188 4.153 4.340 0.001 0.000 0.242 382 R C 2.211 178.190 176.300 -0.535 0.000 1.142 382 R CA 1.875 57.516 56.100 -0.765 0.000 0.960 382 R CB -0.600 29.454 30.300 -0.410 0.000 0.858 382 R HN 0.398 nan 8.270 nan 0.000 0.439 383 Y N 0.102 120.111 120.300 -0.486 0.000 2.114 383 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 383 Y C 1.584 176.847 175.900 -1.061 0.000 1.165 383 Y CA 2.164 59.875 58.100 -0.648 0.000 1.148 383 Y CB -0.426 37.669 38.460 -0.608 0.000 0.972 383 Y HN 0.060 nan 8.280 nan 0.000 0.504 384 F N -0.945 118.674 119.950 -0.551 0.000 2.569 384 F HA 0.104 4.631 4.527 0.001 0.000 0.295 384 F C 2.437 177.854 175.800 -0.639 0.000 1.115 384 F CA 0.466 58.064 58.000 -0.669 0.000 1.450 384 F CB -0.524 38.428 39.000 -0.080 0.000 1.107 384 F HN 0.105 nan 8.300 nan 0.000 0.563 385 A N 0.642 123.217 122.820 -0.408 0.000 1.972 385 A HA -0.171 4.150 4.320 0.001 0.000 0.219 385 A C 2.142 179.538 177.584 -0.312 0.000 1.169 385 A CA 1.224 53.055 52.037 -0.343 0.000 0.635 385 A CB -0.572 18.081 19.000 -0.579 0.000 0.810 385 A HN 0.318 nan 8.150 nan 0.000 0.446 386 R N -1.463 118.719 120.500 -0.530 0.000 2.237 386 R HA 0.019 4.360 4.340 0.001 0.000 0.219 386 R C -0.320 175.876 176.300 -0.172 0.000 1.080 386 R CA 0.184 56.063 56.100 -0.369 0.000 0.995 386 R CB -0.214 29.780 30.300 -0.510 0.000 0.875 386 R HN 0.455 nan 8.270 nan 0.000 0.462 387 F N 0.653 120.532 119.950 -0.118 0.000 2.378 387 F HA 0.053 4.581 4.527 0.001 0.000 0.319 387 F C 1.831 177.682 175.800 0.086 0.000 1.155 387 F CA -1.400 56.544 58.000 -0.094 0.000 1.157 387 F CB 0.328 39.282 39.000 -0.076 0.000 1.252 387 F HN -0.189 nan 8.300 nan 0.000 0.550 388 E N 0.826 121.236 120.200 0.350 0.000 2.110 388 E HA -0.203 4.148 4.350 0.001 0.000 0.193 388 E C 1.413 178.135 176.600 0.203 0.000 0.988 388 E CA 1.668 58.272 56.400 0.341 0.000 0.804 388 E CB -0.081 29.776 29.700 0.261 0.000 0.745 388 E HN 0.605 nan 8.360 nan 0.000 0.458 389 E N 0.271 120.575 120.200 0.174 0.000 2.418 389 E HA 0.003 4.353 4.350 0.001 0.000 0.197 389 E C 0.347 177.010 176.600 0.106 0.000 1.026 389 E CA 0.594 57.060 56.400 0.109 0.000 0.862 389 E CB -0.084 29.658 29.700 0.071 0.000 0.799 389 E HN 0.263 nan 8.360 nan 0.000 0.518 390 S N 1.188 116.970 115.700 0.137 0.000 2.572 390 S HA 0.070 4.541 4.470 0.001 0.000 0.279 390 S C -1.583 173.057 174.600 0.068 0.000 1.341 390 S CA -1.108 57.140 58.200 0.081 0.000 1.043 390 S CB 0.852 64.080 63.200 0.047 0.000 0.887 390 S HN -0.067 nan 8.310 nan 0.000 0.516 391 P HA 0.061 nan 4.420 nan 0.000 0.247 391 P C 0.473 177.821 177.300 0.080 0.000 1.225 391 P CA 0.234 63.373 63.100 0.066 0.000 0.768 391 P CB -0.729 31.017 31.700 0.077 0.000 1.020 392 T N -1.854 112.743 114.554 0.071 0.000 2.934 392 T HA 0.452 4.803 4.350 0.001 0.000 0.283 392 T C 0.465 175.242 174.700 0.128 0.000 1.005 392 T CA -1.035 61.142 62.100 0.129 0.000 1.041 392 T CB 1.463 70.397 68.868 0.109 0.000 1.042 392 T HN 0.133 nan 8.240 nan 0.000 0.505 393 R N 0.989 121.578 120.500 0.148 0.000 2.490 393 R HA 0.409 4.750 4.340 0.001 0.000 0.278 393 R C -0.603 175.757 176.300 0.101 0.000 1.069 393 R CA -0.840 55.325 56.100 0.108 0.000 1.080 393 R CB 0.551 30.915 30.300 0.105 0.000 1.030 393 R HN 0.558 nan 8.270 nan 0.000 0.491 394 K N 2.244 122.664 120.400 0.034 0.000 2.234 394 K HA 0.270 4.591 4.320 0.001 0.000 0.282 394 K C -0.121 176.481 176.600 0.003 0.000 1.039 394 K CA -0.690 55.584 56.287 -0.020 0.000 0.928 394 K CB 1.715 34.101 32.500 -0.189 0.000 1.039 394 K HN 0.595 nan 8.250 nan 0.000 0.470 395 V N -0.864 119.070 119.914 0.033 0.000 3.141 395 V HA 0.591 4.711 4.120 0.001 0.000 0.312 395 V C -0.522 175.552 176.094 -0.033 0.000 1.157 395 V CA -0.774 61.535 62.300 0.015 0.000 1.041 395 V CB 2.102 33.962 31.823 0.061 0.000 1.071 395 V HN 0.646 nan 8.190 nan 0.000 0.441 396 T N 3.103 117.624 114.554 -0.055 0.000 2.792 396 T HA 0.751 5.102 4.350 0.001 0.000 0.280 396 T C -0.470 174.172 174.700 -0.097 0.000 0.990 396 T CA -0.016 62.047 62.100 -0.062 0.000 0.960 396 T CB 0.841 69.682 68.868 -0.044 0.000 0.939 396 T HN 0.663 nan 8.240 nan 0.000 0.439 397 I N 3.407 123.916 120.570 -0.103 0.000 2.476 397 I HA 0.291 4.462 4.170 0.001 0.000 0.281 397 I C -0.442 175.633 176.117 -0.070 0.000 1.040 397 I CA -0.929 60.296 61.300 -0.126 0.000 1.094 397 I CB 1.314 39.183 38.000 -0.218 0.000 1.219 397 I HN 0.631 nan 8.210 nan 0.000 0.450 398 N N 4.418 123.086 118.700 -0.052 0.000 2.758 398 N HA -0.180 4.561 4.740 0.001 0.000 0.248 398 N C 0.900 176.398 175.510 -0.019 0.000 1.076 398 N CA 1.227 54.259 53.050 -0.030 0.000 0.696 398 N CB -1.010 37.462 38.487 -0.025 0.000 0.979 398 N HN 1.134 nan 8.380 nan 0.000 0.550 399 G N -2.385 106.403 108.800 -0.020 0.000 2.189 399 G HA2 -0.339 3.621 3.960 0.001 0.000 0.267 399 G HA3 -0.339 3.621 3.960 0.001 0.000 0.267 399 G C 0.036 174.934 174.900 -0.002 0.000 0.975 399 G CA 0.591 45.685 45.100 -0.010 0.000 0.644 399 G HN 0.614 nan 8.290 nan 0.000 0.537 400 S N 0.069 115.765 115.700 -0.006 0.000 2.429 400 S HA 0.583 5.054 4.470 0.001 0.000 0.302 400 S C 0.409 175.016 174.600 0.011 0.000 1.115 400 S CA -0.551 57.656 58.200 0.012 0.000 1.095 400 S CB 2.298 65.507 63.200 0.014 0.000 0.987 400 S HN 0.589 nan 8.310 nan 0.000 0.474 401 V N 5.720 125.657 119.914 0.037 0.000 2.572 401 V HA 0.277 4.398 4.120 0.001 0.000 0.291 401 V C 0.227 176.375 176.094 0.090 0.000 1.039 401 V CA 0.231 62.548 62.300 0.029 0.000 1.055 401 V CB 0.249 32.078 31.823 0.010 0.000 0.969 401 V HN 0.772 nan 8.190 nan 0.000 0.482 402 M N 4.345 123.988 119.600 0.073 0.000 2.719 402 M HA 0.642 5.123 4.480 0.001 0.000 0.291 402 M C -0.751 175.664 176.300 0.191 0.000 1.264 402 M CA -0.910 54.481 55.300 0.152 0.000 0.811 402 M CB 2.346 35.030 32.600 0.140 0.000 1.756 402 M HN 0.423 nan 8.290 nan 0.000 0.464 403 K N 0.803 121.351 120.400 0.246 0.000 2.427 403 K HA 0.449 4.769 4.320 0.001 0.000 0.252 403 K C -0.960 175.784 176.600 0.240 0.000 0.931 403 K CA -0.647 55.772 56.287 0.219 0.000 0.793 403 K CB 2.606 35.210 32.500 0.174 0.000 1.211 403 K HN 0.590 nan 8.250 nan 0.000 0.426 404 E N 1.313 121.643 120.200 0.217 0.000 2.398 404 E HA 0.047 4.398 4.350 0.001 0.000 0.263 404 E C -1.045 175.655 176.600 0.166 0.000 1.046 404 E CA 0.171 56.647 56.400 0.128 0.000 0.908 404 E CB 0.492 30.336 29.700 0.241 0.000 0.963 404 E HN 0.329 nan 8.360 nan 0.000 0.431 405 Y N 2.651 122.924 120.300 -0.045 0.000 2.313 405 Y HA 0.297 4.848 4.550 0.001 0.000 0.320 405 Y C -2.082 173.801 175.900 -0.029 0.000 1.171 405 Y CA -1.197 56.806 58.100 -0.163 0.000 1.093 405 Y CB 0.558 38.933 38.460 -0.142 0.000 1.224 405 Y HN 0.635 nan 8.280 nan 0.000 0.421 406 W N 4.528 125.526 121.300 -0.503 0.000 2.882 406 W HA 0.939 5.599 4.660 0.001 0.000 0.345 406 W C -0.469 175.721 176.519 -0.549 0.000 1.125 406 W CA -1.614 55.448 57.345 -0.473 0.000 1.167 406 W CB 0.957 30.257 29.460 -0.266 0.000 1.431 406 W HN 0.868 nan 8.180 nan 0.000 0.543 407 G N 0.902 109.574 108.800 -0.215 0.000 2.476 407 G HA2 0.222 4.183 3.960 0.001 0.000 0.286 407 G HA3 0.222 4.183 3.960 0.001 0.000 0.286 407 G C 0.274 175.162 174.900 -0.021 0.000 1.177 407 G CA -0.532 44.443 45.100 -0.208 0.000 0.870 407 G HN 0.661 nan 8.290 nan 0.000 0.528 408 E N 1.020 121.193 120.200 -0.044 0.000 2.478 408 E HA -0.037 4.313 4.350 0.001 0.000 0.198 408 E C 2.113 178.753 176.600 0.067 0.000 1.046 408 E CA 0.620 57.040 56.400 0.034 0.000 0.870 408 E CB 0.323 30.034 29.700 0.017 0.000 0.818 408 E HN 0.539 nan 8.360 nan 0.000 0.527 409 G N 1.123 109.947 108.800 0.041 0.000 3.189 409 G HA2 -0.030 3.931 3.960 0.001 0.000 0.225 409 G HA3 -0.030 3.931 3.960 0.001 0.000 0.225 409 G C 0.571 175.496 174.900 0.042 0.000 1.159 409 G CA 0.076 45.201 45.100 0.041 0.000 0.763 409 G HN 0.177 nan 8.290 nan 0.000 0.549 410 S N 0.232 115.970 115.700 0.063 0.000 2.584 410 S HA 0.400 4.870 4.470 0.001 0.000 0.273 410 S C 0.696 175.316 174.600 0.034 0.000 1.311 410 S CA 0.053 58.282 58.200 0.047 0.000 1.034 410 S CB 1.544 64.789 63.200 0.076 0.000 0.939 410 S HN 0.427 nan 8.310 nan 0.000 0.513 411 S N 1.512 117.209 115.700 -0.004 0.000 3.355 411 S HA 0.325 4.796 4.470 0.001 0.000 0.293 411 S C 0.511 175.081 174.600 -0.050 0.000 1.197 411 S CA -0.256 57.932 58.200 -0.019 0.000 1.117 411 S CB -0.856 62.325 63.200 -0.031 0.000 1.587 411 S HN 1.149 nan 8.310 nan 0.000 0.536 412 R N 0.318 120.803 120.500 -0.024 0.000 1.775 412 R HA 0.173 4.514 4.340 0.001 0.000 0.034 412 R C 1.374 177.705 176.300 0.052 0.000 0.819 412 R CA 0.370 56.431 56.100 -0.064 0.000 3.377 412 R CB -0.914 29.241 30.300 -0.242 0.000 0.892 412 R HN 0.416 nan 8.270 nan 0.000 0.564 413 A N 1.515 124.415 122.820 0.134 0.000 1.903 413 A HA 0.203 4.523 4.320 0.001 0.000 0.213 413 A C 1.945 179.735 177.584 0.344 0.000 1.185 413 A CA 0.949 53.137 52.037 0.252 0.000 0.628 413 A CB -0.294 18.858 19.000 0.254 0.000 0.830 413 A HN 0.315 nan 8.150 nan 0.000 0.446 414 R N 0.320 120.958 120.500 0.230 0.000 2.115 414 R HA -0.001 4.340 4.340 0.001 0.000 0.230 414 R C 0.223 176.592 176.300 0.116 0.000 1.111 414 R CA 1.151 57.383 56.100 0.220 0.000 0.976 414 R CB -0.205 30.156 30.300 0.101 0.000 0.870 414 R HN 0.396 nan 8.270 nan 0.000 0.445 415 N N 1.157 119.889 118.700 0.054 0.000 2.378 415 N HA -0.021 4.720 4.740 0.001 0.000 0.243 415 N C 0.110 175.578 175.510 -0.069 0.000 1.137 415 N CA 0.001 53.002 53.050 -0.081 0.000 0.862 415 N CB 0.026 38.477 38.487 -0.061 0.000 1.116 415 N HN 0.285 nan 8.380 nan 0.000 0.499 435 S N 1.142 116.777 115.700 -0.110 0.000 2.655 435 S HA 0.553 5.023 4.470 0.001 0.000 0.273 435 S C -1.925 172.493 174.600 -0.303 0.000 1.177 435 S CA -0.774 57.359 58.200 -0.111 0.000 0.918 435 S CB 0.921 64.152 63.200 0.052 0.000 1.217 435 S HN 0.328 nan 8.310 nan 0.000 0.492 436 Y N 0.278 120.658 120.300 0.133 0.000 2.462 436 Y HA 0.714 5.265 4.550 0.002 0.000 0.346 436 Y C -0.052 175.910 175.900 0.103 0.000 0.976 436 Y CA -0.699 57.477 58.100 0.126 0.000 1.044 436 Y CB 2.250 40.764 38.460 0.089 0.000 1.230 436 Y HN 0.837 nan 8.280 nan 0.000 0.455 437 V N 0.376 120.420 119.914 0.217 0.000 2.769 437 V HA 0.738 4.858 4.120 0.001 0.000 0.312 437 V C -2.821 173.328 176.094 0.091 0.000 1.061 437 V CA -3.113 59.242 62.300 0.091 0.000 0.931 437 V CB 1.910 33.697 31.823 -0.059 0.000 1.010 437 V HN 0.550 nan 8.190 nan 0.000 0.433 438 P HA 0.036 nan 4.420 nan 0.000 0.265 438 P C -1.068 176.278 177.300 0.077 0.000 1.193 438 P CA 0.278 63.419 63.100 0.069 0.000 0.765 438 P CB 0.287 32.006 31.700 0.033 0.000 0.823 439 Y N 3.073 123.379 120.300 0.010 0.000 2.442 439 Y HA 0.303 4.853 4.550 0.000 0.000 0.330 439 Y C 0.924 176.838 175.900 0.024 0.000 1.129 439 Y CA -0.025 58.086 58.100 0.018 0.000 1.365 439 Y CB 0.616 39.096 38.460 0.034 0.000 1.233 439 Y HN 0.510 nan 8.280 nan 0.000 0.529 440 A N 4.178 126.684 122.820 -0.523 0.000 2.469 440 A HA 0.599 4.920 4.320 0.001 0.000 0.245 440 A C 1.096 178.383 177.584 -0.496 0.000 1.221 440 A CA 0.472 52.292 52.037 -0.362 0.000 0.946 440 A CB -0.689 18.250 19.000 -0.100 0.000 1.049 440 A HN 1.620 nan 8.150 nan 0.000 0.529 441 G N 0.112 108.274 108.800 -1.063 0.000 2.466 441 G HA2 -0.107 3.854 3.960 0.001 0.000 0.218 441 G HA3 -0.107 3.854 3.960 0.001 0.000 0.218 441 G C -0.793 173.931 174.900 -0.293 0.000 1.237 441 G CA -0.474 44.261 45.100 -0.609 0.000 0.954 441 G HN 0.290 nan 8.290 nan 0.000 0.580 442 K N 0.459 120.717 120.400 -0.238 0.000 2.237 442 K HA 0.372 4.692 4.320 0.001 0.000 0.270 442 K C 1.617 177.867 176.600 -0.583 0.000 1.015 442 K CA -0.135 55.999 56.287 -0.256 0.000 0.949 442 K CB 1.341 33.746 32.500 -0.158 0.000 0.976 442 K HN 0.611 nan 8.250 nan 0.000 0.472 443 L N 3.050 123.916 121.223 -0.595 0.000 2.017 443 L HA -0.211 4.130 4.340 0.001 0.000 0.208 443 L C 2.465 179.024 176.870 -0.518 0.000 1.073 443 L CA 1.718 56.029 54.840 -0.881 0.000 0.745 443 L CB -0.180 41.721 42.059 -0.264 0.000 0.894 443 L HN 0.678 nan 8.230 nan 0.000 0.432 444 K N -0.165 120.069 120.400 -0.278 0.000 2.020 444 K HA -0.265 4.055 4.320 0.001 0.000 0.212 444 K C 1.696 178.194 176.600 -0.170 0.000 1.050 444 K CA 2.330 58.518 56.287 -0.166 0.000 0.929 444 K CB -0.319 32.116 32.500 -0.109 0.000 0.714 444 K HN 0.470 nan 8.250 nan 0.000 0.443 445 D N 0.364 120.643 120.400 -0.201 0.000 2.117 445 D HA -0.152 4.488 4.640 0.001 0.000 0.197 445 D C 1.784 177.982 176.300 -0.170 0.000 0.987 445 D CA 0.956 54.860 54.000 -0.159 0.000 0.829 445 D CB -0.387 40.324 40.800 -0.149 0.000 0.961 445 D HN 0.360 nan 8.370 nan 0.000 0.460 446 N N 0.612 119.133 118.700 -0.299 0.000 2.106 446 N HA -0.093 4.648 4.740 0.001 0.000 0.188 446 N C 2.138 177.616 175.510 -0.054 0.000 1.029 446 N CA 0.623 53.537 53.050 -0.226 0.000 0.848 446 N CB -0.056 38.151 38.487 -0.466 0.000 1.007 446 N HN 0.028 nan 8.380 nan 0.000 0.423 447 V N 1.927 121.795 119.914 -0.076 0.000 2.392 447 V HA -0.212 3.909 4.120 0.001 0.000 0.249 447 V C 2.390 178.508 176.094 0.039 0.000 1.059 447 V CA 1.557 63.908 62.300 0.085 0.000 1.051 447 V CB -0.525 31.354 31.823 0.094 0.000 0.658 447 V HN 0.371 nan 8.190 nan 0.000 0.455 448 E N 0.149 120.341 120.200 -0.013 0.000 2.051 448 E HA -0.223 4.127 4.350 0.001 0.000 0.192 448 E C 2.255 178.854 176.600 -0.001 0.000 0.991 448 E CA 1.392 57.785 56.400 -0.012 0.000 0.799 448 E CB -0.201 29.481 29.700 -0.031 0.000 0.748 448 E HN 0.580 nan 8.360 nan 0.000 0.449 449 A N 0.299 123.118 122.820 -0.001 0.000 1.898 449 A HA -0.113 4.207 4.320 0.001 0.000 0.216 449 A C 2.354 179.954 177.584 0.027 0.000 1.181 449 A CA 1.587 53.629 52.037 0.008 0.000 0.620 449 A CB -0.446 18.556 19.000 0.004 0.000 0.819 449 A HN 0.247 nan 8.150 nan 0.000 0.442 450 S N 0.056 115.789 115.700 0.054 0.000 2.348 450 S HA -0.081 4.390 4.470 0.001 0.000 0.221 450 S C 1.781 176.390 174.600 0.014 0.000 1.033 450 S CA 1.496 59.726 58.200 0.050 0.000 1.010 450 S CB -0.456 62.793 63.200 0.081 0.000 0.891 450 S HN 0.508 nan 8.310 nan 0.000 0.442 451 L N 1.655 122.887 121.223 0.014 0.000 2.275 451 L HA -0.052 4.289 4.340 0.001 0.000 0.215 451 L C 2.061 178.933 176.870 0.003 0.000 1.119 451 L CA 0.584 55.425 54.840 0.003 0.000 0.790 451 L CB -0.604 41.460 42.059 0.009 0.000 0.919 451 L HN 0.266 nan 8.230 nan 0.000 0.443 452 N N 0.484 119.187 118.700 0.005 0.000 2.188 452 N HA -0.179 4.562 4.740 0.001 0.000 0.184 452 N C 1.794 177.306 175.510 0.002 0.000 1.018 452 N CA 1.090 54.141 53.050 0.001 0.000 0.858 452 N CB -0.015 38.472 38.487 -0.000 0.000 0.989 452 N HN 0.321 nan 8.380 nan 0.000 0.426 453 K N 0.894 121.298 120.400 0.006 0.000 2.057 453 K HA -0.030 4.290 4.320 0.001 0.000 0.206 453 K C 1.835 178.439 176.600 0.007 0.000 1.050 453 K CA 0.742 57.034 56.287 0.008 0.000 0.935 453 K CB 0.072 32.582 32.500 0.017 0.000 0.715 453 K HN -0.123 nan 8.250 nan 0.000 0.439 454 V N 1.801 121.717 119.914 0.003 0.000 2.295 454 V HA -0.266 3.854 4.120 0.001 0.000 0.246 454 V C 2.145 178.238 176.094 -0.001 0.000 1.049 454 V CA 1.878 64.177 62.300 -0.001 0.000 1.024 454 V CB -0.384 31.431 31.823 -0.013 0.000 0.648 454 V HN 0.353 nan 8.190 nan 0.000 0.447 455 K N -0.011 120.387 120.400 -0.002 0.000 2.026 455 K HA -0.182 4.139 4.320 0.001 0.000 0.208 455 K C 2.519 179.117 176.600 -0.003 0.000 1.048 455 K CA 1.721 58.006 56.287 -0.003 0.000 0.929 455 K CB -0.455 32.043 32.500 -0.003 0.000 0.713 455 K HN 0.421 nan 8.250 nan 0.000 0.439 456 S N 0.372 116.070 115.700 -0.003 0.000 2.359 456 S HA -0.164 4.307 4.470 0.001 0.000 0.224 456 S C 1.933 176.531 174.600 -0.005 0.000 1.035 456 S CA 2.039 60.236 58.200 -0.004 0.000 1.018 456 S CB -0.417 62.780 63.200 -0.005 0.000 0.876 456 S HN 0.288 nan 8.310 nan 0.000 0.448 457 T N 2.294 116.847 114.554 -0.002 0.000 2.746 457 T HA -0.021 4.329 4.350 0.001 0.000 0.267 457 T C 1.855 176.554 174.700 -0.001 0.000 1.039 457 T CA 1.637 63.736 62.100 -0.002 0.000 1.142 457 T CB -0.340 68.532 68.868 0.007 0.000 0.866 457 T HN 0.402 nan 8.240 nan 0.000 0.444 458 M N 0.440 120.040 119.600 -0.001 0.000 2.149 458 M HA -0.129 4.352 4.480 0.001 0.000 0.261 458 M C 2.573 178.871 176.300 -0.003 0.000 1.064 458 M CA 1.252 56.551 55.300 -0.002 0.000 1.102 458 M CB -0.643 31.955 32.600 -0.003 0.000 1.369 458 M HN 0.339 nan 8.290 nan 0.000 0.408 459 c N 0.305 118.903 118.600 -0.004 0.000 2.440 459 c HA -0.107 4.464 4.570 0.001 0.000 0.278 459 c C 2.185 176.272 174.090 -0.005 0.000 1.295 459 c CA 1.008 57.334 56.329 -0.004 0.000 1.738 459 c CB -1.560 40.947 42.510 -0.005 0.000 1.987 459 c HN 0.602 nan 8.230 nan 0.000 0.492 460 N N -0.248 118.448 118.700 -0.006 0.000 2.205 460 N HA -0.151 4.590 4.740 0.001 0.000 0.186 460 N C 1.206 176.713 175.510 -0.005 0.000 1.015 460 N CA 1.552 54.597 53.050 -0.008 0.000 0.862 460 N CB -0.169 38.311 38.487 -0.011 0.000 0.986 460 N HN 0.494 nan 8.380 nan 0.000 0.429 461 C N -0.308 118.990 119.300 -0.003 0.000 2.626 461 C HA 0.330 4.791 4.460 0.001 0.000 0.266 461 C C 1.596 176.585 174.990 -0.001 0.000 1.317 461 C CA 0.114 59.131 59.018 -0.001 0.000 1.716 461 C CB -1.135 26.605 27.740 0.001 0.000 1.819 461 C HN 0.655 nan 8.230 nan 0.000 0.578 462 G N 0.801 109.600 108.800 -0.002 0.000 2.160 462 G HA2 0.015 3.976 3.960 0.001 0.000 0.244 462 G HA3 0.015 3.976 3.960 0.001 0.000 0.244 462 G C -0.077 174.822 174.900 -0.002 0.000 1.022 462 G CA 0.287 45.386 45.100 -0.002 0.000 0.741 462 G HN 0.970 nan 8.290 nan 0.000 0.508 463 A N -0.318 122.500 122.820 -0.002 0.000 2.331 463 A HA 0.803 5.123 4.320 0.001 0.000 0.320 463 A C 0.823 178.405 177.584 -0.004 0.000 1.138 463 A CA -0.601 51.434 52.037 -0.003 0.000 0.790 463 A CB 0.966 19.964 19.000 -0.002 0.000 1.206 463 A HN 0.465 nan 8.150 nan 0.000 0.470 464 L N 1.545 122.765 121.223 -0.005 0.000 2.554 464 L HA 0.166 4.507 4.340 0.001 0.000 0.225 464 L C 1.139 178.004 176.870 -0.008 0.000 1.104 464 L CA 1.551 56.387 54.840 -0.006 0.000 0.866 464 L CB -0.810 41.245 42.059 -0.007 0.000 1.047 464 L HN 0.947 nan 8.230 nan 0.000 0.468 465 T N -5.364 109.185 114.554 -0.008 0.000 2.883 465 T HA 0.497 4.848 4.350 0.001 0.000 0.296 465 T C 1.232 175.928 174.700 -0.007 0.000 1.117 465 T CA -0.578 61.516 62.100 -0.010 0.000 1.006 465 T CB 1.738 70.596 68.868 -0.016 0.000 1.191 465 T HN -0.112 nan 8.240 nan 0.000 0.508 466 I N 0.831 121.399 120.570 -0.004 0.000 2.202 466 I HA 0.017 4.187 4.170 0.001 0.000 0.242 466 I C -0.849 175.269 176.117 0.001 0.000 1.091 466 I CA 0.672 61.974 61.300 0.003 0.000 1.368 466 I CB -0.988 37.022 38.000 0.016 0.000 1.058 466 I HN 0.514 nan 8.210 nan 0.000 0.410 467 P HA -0.186 nan 4.420 nan 0.000 0.218 467 P C 1.480 178.774 177.300 -0.011 0.000 1.148 467 P CA 1.410 64.499 63.100 -0.018 0.000 0.822 467 P CB -0.022 31.652 31.700 -0.045 0.000 0.784 468 Q N -1.198 118.597 119.800 -0.009 0.000 2.079 468 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 468 Q C 2.070 178.069 176.000 -0.002 0.000 0.974 468 Q CA 0.974 56.775 55.803 -0.005 0.000 0.840 468 Q CB -0.771 27.964 28.738 -0.005 0.000 0.898 468 Q HN 0.170 nan 8.270 nan 0.000 0.430 469 L N 1.071 122.293 121.223 -0.002 0.000 2.046 469 L HA -0.234 4.107 4.340 0.001 0.000 0.208 469 L C 2.008 178.878 176.870 -0.001 0.000 1.077 469 L CA 1.850 56.689 54.840 -0.001 0.000 0.747 469 L CB -0.331 41.727 42.059 -0.003 0.000 0.896 469 L HN 0.172 nan 8.230 nan 0.000 0.432 470 Q N -1.564 118.236 119.800 0.001 0.000 2.226 470 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 470 Q C 2.343 178.345 176.000 0.004 0.000 0.975 470 Q CA 1.517 57.322 55.803 0.002 0.000 0.866 470 Q CB -0.179 28.566 28.738 0.012 0.000 0.915 470 Q HN 0.606 nan 8.270 nan 0.000 0.440 471 S N 0.285 115.988 115.700 0.005 0.000 2.404 471 S HA -0.012 4.459 4.470 0.001 0.000 0.223 471 S C 1.614 176.218 174.600 0.008 0.000 1.040 471 S CA 0.576 58.781 58.200 0.008 0.000 0.957 471 S CB 0.225 63.430 63.200 0.009 0.000 0.826 471 S HN 0.191 nan 8.310 nan 0.000 0.491 472 K N 1.186 121.590 120.400 0.006 0.000 2.262 472 K HA 0.338 4.659 4.320 0.001 0.000 0.200 472 K C 0.779 177.382 176.600 0.006 0.000 1.049 472 K CA 0.397 56.687 56.287 0.006 0.000 0.979 472 K CB -0.120 32.383 32.500 0.004 0.000 0.773 472 K HN 0.383 nan 8.250 nan 0.000 0.474 473 A N 2.601 125.424 122.820 0.004 0.000 2.584 473 A HA -0.064 4.257 4.320 0.001 0.000 0.239 473 A C -0.402 177.188 177.584 0.009 0.000 1.043 473 A CA 0.611 52.651 52.037 0.005 0.000 0.756 473 A CB -0.034 18.967 19.000 0.001 0.000 0.963 473 A HN 0.155 nan 8.150 nan 0.000 0.511 474 K N 2.557 122.966 120.400 0.014 0.000 2.293 474 K HA 0.536 4.857 4.320 0.001 0.000 0.267 474 K C -1.109 175.511 176.600 0.033 0.000 1.010 474 K CA 0.050 56.349 56.287 0.021 0.000 0.875 474 K CB 1.291 33.802 32.500 0.017 0.000 1.106 474 K HN 0.652 nan 8.250 nan 0.000 0.450 475 I N 1.812 122.408 120.570 0.044 0.000 2.406 475 I HA 0.222 4.392 4.170 0.001 0.000 0.290 475 I C 0.043 176.239 176.117 0.131 0.000 0.999 475 I CA -0.697 60.652 61.300 0.082 0.000 1.124 475 I CB 2.089 40.113 38.000 0.040 0.000 1.289 475 I HN 0.442 nan 8.210 nan 0.000 0.441 476 T N 6.614 121.266 114.554 0.163 0.000 2.887 476 T HA 0.521 4.872 4.350 0.001 0.000 0.288 476 T C -0.558 174.210 174.700 0.114 0.000 1.021 476 T CA -0.475 61.700 62.100 0.124 0.000 1.000 476 T CB 1.340 70.237 68.868 0.048 0.000 1.034 476 T HN 0.389 nan 8.240 nan 0.000 0.467 477 L N 4.233 125.426 121.223 -0.050 0.000 2.436 477 L HA 0.641 4.982 4.340 0.001 0.000 0.265 477 L C -0.573 176.159 176.870 -0.230 0.000 1.168 477 L CA -0.528 54.078 54.840 -0.390 0.000 0.815 477 L CB 1.263 43.071 42.059 -0.418 0.000 1.109 477 L HN 0.433 nan 8.230 nan 0.000 0.462 478 V N 1.610 121.367 119.914 -0.261 0.000 2.715 478 V HA 0.301 4.422 4.120 0.001 0.000 0.310 478 V C 0.038 176.069 176.094 -0.105 0.000 1.054 478 V CA -0.716 61.508 62.300 -0.127 0.000 0.928 478 V CB 2.137 33.915 31.823 -0.076 0.000 1.007 478 V HN 0.916 nan 8.190 nan 0.000 0.437 479 S N 1.951 117.616 115.700 -0.058 0.000 2.576 479 S HA 0.091 4.562 4.470 0.001 0.000 0.276 479 S C 1.438 176.028 174.600 -0.017 0.000 1.339 479 S CA 0.186 58.366 58.200 -0.034 0.000 1.039 479 S CB 1.196 64.384 63.200 -0.020 0.000 0.902 479 S HN 1.143 nan 8.310 nan 0.000 0.516 480 S N 2.337 118.036 115.700 -0.002 0.000 2.382 480 S HA -0.128 4.343 4.470 0.001 0.000 0.228 480 S C 1.665 176.273 174.600 0.013 0.000 1.027 480 S CA 1.126 59.333 58.200 0.012 0.000 0.991 480 S CB -1.050 62.161 63.200 0.019 0.000 0.823 480 S HN 0.623 nan 8.310 nan 0.000 0.469 481 V N 2.113 122.031 119.914 0.007 0.000 2.407 481 V HA -0.157 3.964 4.120 0.001 0.000 0.248 481 V C 2.858 178.956 176.094 0.007 0.000 1.055 481 V CA 2.040 64.345 62.300 0.007 0.000 1.049 481 V CB -1.111 30.714 31.823 0.004 0.000 0.662 481 V HN 0.576 nan 8.190 nan 0.000 0.455 482 S N 0.151 115.852 115.700 0.002 0.000 2.353 482 S HA -0.158 4.313 4.470 0.001 0.000 0.222 482 S C 1.878 176.484 174.600 0.010 0.000 1.035 482 S CA 1.870 60.070 58.200 -0.000 0.000 1.025 482 S CB -0.359 62.836 63.200 -0.009 0.000 0.902 482 S HN 0.511 nan 8.310 nan 0.000 0.440 483 I N 1.511 122.093 120.570 0.020 0.000 2.127 483 I HA -0.145 4.025 4.170 0.001 0.000 0.241 483 I C 1.946 178.088 176.117 0.042 0.000 1.075 483 I CA 1.014 62.340 61.300 0.042 0.000 1.334 483 I CB -0.617 37.418 38.000 0.058 0.000 1.040 483 I HN 0.118 nan 8.210 nan 0.000 0.405 484 V N 1.772 121.707 119.914 0.034 0.000 3.284 484 V HA -0.206 3.914 4.120 0.001 0.000 0.273 484 V C 0.968 177.076 176.094 0.024 0.000 1.178 484 V CA 0.899 63.217 62.300 0.031 0.000 1.177 484 V CB -2.314 29.523 31.823 0.024 0.000 0.793 484 V HN 0.727 nan 8.190 nan 0.000 0.536 485 E N 0.000 120.212 120.200 0.020 0.000 2.725 485 E HA 0.000 4.351 4.350 0.001 0.000 0.291 485 E CA 0.000 56.407 56.400 0.012 0.000 0.976 485 E CB 0.000 29.708 29.700 0.013 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440