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 2one_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 V N 3.491 123.459 119.914 0.089 0.000 2.446 2 V HA 0.252 4.373 4.120 0.002 0.000 0.276 2 V C 1.612 177.774 176.094 0.113 0.000 1.030 2 V CA 1.146 63.532 62.300 0.144 0.000 1.033 2 V CB 0.817 32.809 31.823 0.282 0.000 0.993 2 V HN 0.735 nan 8.190 nan 0.000 0.477 3 S N 3.678 119.434 115.700 0.092 0.000 2.511 3 S HA 0.213 4.684 4.470 0.002 0.000 0.214 3 S C 0.347 174.990 174.600 0.071 0.000 0.997 3 S CA -0.208 58.033 58.200 0.069 0.000 0.908 3 S CB 0.030 63.259 63.200 0.048 0.000 0.803 3 S HN 0.870 nan 8.310 nan 0.000 0.504 4 K N -0.443 120.005 120.400 0.081 0.000 2.622 4 K HA 0.576 4.897 4.320 0.002 0.000 0.273 4 K C -2.054 174.590 176.600 0.072 0.000 0.957 4 K CA -0.966 55.368 56.287 0.078 0.000 0.861 4 K CB 1.383 33.917 32.500 0.058 0.000 1.405 4 K HN -0.060 nan 8.250 nan 0.000 0.406 5 V N 2.422 122.382 119.914 0.077 0.000 2.540 5 V HA 0.574 4.695 4.120 0.002 0.000 0.302 5 V C -1.541 174.631 176.094 0.130 0.000 1.035 5 V CA -0.658 61.663 62.300 0.035 0.000 0.873 5 V CB 1.197 32.976 31.823 -0.073 0.000 0.992 5 V HN 0.791 nan 8.190 nan 0.000 0.428 6 Y N 3.393 123.668 120.300 -0.041 0.000 2.479 6 Y HA 0.774 5.325 4.550 0.002 0.000 0.338 6 Y C -0.393 175.486 175.900 -0.036 0.000 1.055 6 Y CA -0.498 57.586 58.100 -0.027 0.000 1.023 6 Y CB 1.684 40.133 38.460 -0.019 0.000 1.287 6 Y HN 0.840 nan 8.280 nan 0.000 0.447 7 A N 5.925 128.264 122.820 -0.802 0.000 2.322 7 A HA 1.015 5.336 4.320 0.002 0.000 0.327 7 A C -1.126 175.967 177.584 -0.819 0.000 1.134 7 A CA -0.851 50.816 52.037 -0.616 0.000 0.831 7 A CB 1.454 20.255 19.000 -0.332 0.000 1.288 7 A HN 0.928 nan 8.150 nan 0.000 0.472 8 R N -0.462 119.787 120.500 -0.418 0.000 2.710 8 R HA 0.657 4.998 4.340 0.002 0.000 0.270 8 R C -1.029 175.147 176.300 -0.207 0.000 1.021 8 R CA -0.417 55.533 56.100 -0.250 0.000 0.889 8 R CB 1.242 31.492 30.300 -0.083 0.000 1.243 8 R HN 0.572 nan 8.270 nan 0.000 0.464 9 S N 0.995 116.572 115.700 -0.206 0.000 2.489 9 S HA 0.528 4.999 4.470 0.002 0.000 0.277 9 S C 0.068 174.487 174.600 -0.302 0.000 1.230 9 S CA -0.387 57.627 58.200 -0.310 0.000 1.053 9 S CB 0.658 63.607 63.200 -0.419 0.000 0.955 9 S HN 0.557 nan 8.310 nan 0.000 0.488 10 V N 3.379 123.089 119.914 -0.339 0.000 3.164 10 V HA 0.721 4.842 4.120 0.002 0.000 0.313 10 V C -1.575 174.232 176.094 -0.479 0.000 1.188 10 V CA -1.118 61.016 62.300 -0.277 0.000 1.058 10 V CB 0.697 32.468 31.823 -0.087 0.000 1.110 10 V HN 0.755 nan 8.190 nan 0.000 0.453 11 Y N 1.142 121.409 120.300 -0.054 0.000 2.387 11 Y HA 0.614 5.165 4.550 0.002 0.000 0.330 11 Y C 0.392 176.268 175.900 -0.040 0.000 1.133 11 Y CA -0.364 57.706 58.100 -0.051 0.000 1.152 11 Y CB 1.147 39.603 38.460 -0.006 0.000 1.215 11 Y HN 0.961 nan 8.280 nan 0.000 0.466 12 D N -0.989 119.463 120.400 0.087 0.000 2.511 12 D HA 0.103 4.744 4.640 0.002 0.000 0.276 12 D C 0.749 177.094 176.300 0.075 0.000 1.220 12 D CA -0.465 53.561 54.000 0.044 0.000 1.077 12 D CB 0.356 41.154 40.800 -0.003 0.000 1.126 12 D HN 0.389 nan 8.370 nan 0.000 0.583 13 S N -1.777 113.945 115.700 0.037 0.000 2.603 13 S HA 0.060 4.531 4.470 0.002 0.000 0.220 13 S C 1.261 175.881 174.600 0.032 0.000 0.967 13 S CA -0.199 58.023 58.200 0.035 0.000 0.920 13 S CB -0.310 62.903 63.200 0.021 0.000 0.773 13 S HN 0.428 nan 8.310 nan 0.000 0.529 14 R N 0.406 120.930 120.500 0.039 0.000 2.308 14 R HA 0.267 4.608 4.340 0.002 0.000 0.202 14 R C 1.393 177.728 176.300 0.059 0.000 0.898 14 R CA 0.536 56.660 56.100 0.040 0.000 1.046 14 R CB 0.075 30.396 30.300 0.034 0.000 1.026 14 R HN 0.559 nan 8.270 nan 0.000 0.512 15 G N 1.558 110.415 108.800 0.095 0.000 2.141 15 G HA2 -0.202 3.759 3.960 0.002 0.000 0.231 15 G HA3 -0.202 3.759 3.960 0.002 0.000 0.231 15 G C -0.275 174.792 174.900 0.278 0.000 0.984 15 G CA -0.363 44.826 45.100 0.149 0.000 0.660 15 G HN 0.201 nan 8.290 nan 0.000 0.525 16 N N 1.126 119.932 118.700 0.177 0.000 2.495 16 N HA 0.549 5.290 4.740 0.002 0.000 0.280 16 N C -2.636 172.838 175.510 -0.060 0.000 1.168 16 N CA -1.447 51.660 53.050 0.095 0.000 0.978 16 N CB 1.352 39.855 38.487 0.026 0.000 1.191 16 N HN 0.045 nan 8.380 nan 0.000 0.497 17 P HA 0.165 nan 4.420 nan 0.000 0.271 17 P C -0.270 176.773 177.300 -0.428 0.000 1.218 17 P CA 0.103 62.791 63.100 -0.687 0.000 0.780 17 P CB 0.718 31.720 31.700 -1.164 0.000 0.901 18 T N 0.768 115.076 114.554 -0.410 0.000 2.816 18 T HA 0.376 4.727 4.350 0.002 0.000 0.299 18 T C -1.192 173.352 174.700 -0.259 0.000 1.230 18 T CA -0.534 61.409 62.100 -0.262 0.000 1.007 18 T CB 0.913 69.683 68.868 -0.164 0.000 1.289 18 T HN -0.037 nan 8.240 nan 0.000 0.508 19 V N 2.875 122.672 119.914 -0.195 0.000 2.465 19 V HA 0.503 4.624 4.120 0.002 0.000 0.279 19 V C 0.209 176.218 176.094 -0.142 0.000 1.045 19 V CA -0.295 61.898 62.300 -0.178 0.000 0.938 19 V CB 1.236 32.966 31.823 -0.154 0.000 0.986 19 V HN 0.808 nan 8.190 nan 0.000 0.467 20 E N 4.217 124.331 120.200 -0.144 0.000 2.222 20 E HA 0.614 4.965 4.350 0.002 0.000 0.267 20 E C -1.851 174.683 176.600 -0.111 0.000 0.884 20 E CA -0.591 55.750 56.400 -0.099 0.000 0.764 20 E CB 2.259 31.922 29.700 -0.063 0.000 1.169 20 E HN 0.426 nan 8.360 nan 0.000 0.413 21 V N 4.128 123.993 119.914 -0.081 0.000 2.384 21 V HA 0.302 4.423 4.120 0.002 0.000 0.287 21 V C -0.501 175.585 176.094 -0.015 0.000 1.020 21 V CA -0.661 61.594 62.300 -0.075 0.000 0.850 21 V CB 1.478 33.246 31.823 -0.093 0.000 0.987 21 V HN 0.723 nan 8.190 nan 0.000 0.436 22 E N 4.324 124.543 120.200 0.032 0.000 2.151 22 E HA 0.585 4.935 4.350 0.002 0.000 0.275 22 E C -1.002 175.635 176.600 0.062 0.000 0.936 22 E CA -0.498 55.942 56.400 0.066 0.000 0.777 22 E CB 2.518 32.288 29.700 0.117 0.000 1.108 22 E HN 0.550 nan 8.360 nan 0.000 0.401 23 L N 2.734 123.998 121.223 0.068 0.000 2.356 23 L HA 0.480 4.821 4.340 0.002 0.000 0.277 23 L C -1.071 175.898 176.870 0.165 0.000 0.996 23 L CA -0.313 54.576 54.840 0.082 0.000 0.822 23 L CB 1.724 43.798 42.059 0.024 0.000 1.256 23 L HN 0.442 nan 8.230 nan 0.000 0.413 24 T N 2.541 117.166 114.554 0.118 0.000 2.794 24 T HA 0.620 4.971 4.350 0.002 0.000 0.280 24 T C -0.055 174.736 174.700 0.151 0.000 0.987 24 T CA -0.387 61.778 62.100 0.109 0.000 0.993 24 T CB 1.447 70.340 68.868 0.041 0.000 0.939 24 T HN 0.775 nan 8.240 nan 0.000 0.449 25 T N -1.008 113.669 114.554 0.205 0.000 2.838 25 T HA 0.392 4.743 4.350 0.002 0.000 0.292 25 T C 1.190 175.975 174.700 0.142 0.000 1.113 25 T CA -0.832 61.371 62.100 0.173 0.000 1.008 25 T CB 1.600 70.574 68.868 0.176 0.000 1.259 25 T HN 0.419 nan 8.240 nan 0.000 0.520 26 E N 0.982 121.242 120.200 0.099 0.000 2.209 26 E HA -0.171 4.180 4.350 0.002 0.000 0.196 26 E C 1.057 177.713 176.600 0.093 0.000 0.993 26 E CA 1.219 57.662 56.400 0.070 0.000 0.819 26 E CB -0.325 29.402 29.700 0.045 0.000 0.745 26 E HN 0.733 nan 8.360 nan 0.000 0.477 27 K N 0.723 121.217 120.400 0.158 0.000 2.404 27 K HA 0.271 4.592 4.320 0.002 0.000 0.194 27 K C 0.938 177.675 176.600 0.230 0.000 1.023 27 K CA 0.652 57.056 56.287 0.196 0.000 1.094 27 K CB 1.043 33.673 32.500 0.216 0.000 0.841 27 K HN 0.290 nan 8.250 nan 0.000 0.523 28 G N 0.307 109.200 108.800 0.155 0.000 2.340 28 G HA2 -0.035 3.926 3.960 0.002 0.000 0.282 28 G HA3 -0.035 3.926 3.960 0.002 0.000 0.282 28 G C -1.625 173.008 174.900 -0.446 0.000 1.312 28 G CA -0.937 44.058 45.100 -0.175 0.000 0.942 28 G HN -0.121 nan 8.290 nan 0.000 0.495 29 V N 0.544 120.043 119.914 -0.692 0.000 2.394 29 V HA 0.689 4.810 4.120 0.002 0.000 0.282 29 V C -0.669 174.830 176.094 -0.992 0.000 1.031 29 V CA -0.439 61.508 62.300 -0.588 0.000 0.881 29 V CB 0.767 32.425 31.823 -0.274 0.000 0.982 29 V HN 0.541 nan 8.190 nan 0.000 0.451 30 F N 3.976 123.932 119.950 0.009 0.000 2.458 30 F HA 0.740 5.268 4.527 0.001 0.000 0.336 30 F C 0.339 176.146 175.800 0.012 0.000 1.114 30 F CA -0.694 57.315 58.000 0.015 0.000 0.987 30 F CB 1.564 40.572 39.000 0.013 0.000 1.130 30 F HN 0.493 nan 8.300 nan 0.000 0.458 31 R N 1.482 122.040 120.500 0.097 0.000 2.670 31 R HA 0.804 5.145 4.340 0.002 0.000 0.289 31 R C -1.387 174.955 176.300 0.071 0.000 0.965 31 R CA -0.539 55.594 56.100 0.056 0.000 0.899 31 R CB 2.044 32.356 30.300 0.020 0.000 1.173 31 R HN 0.651 nan 8.270 nan 0.000 0.456 32 S N 3.915 119.631 115.700 0.027 0.000 2.536 32 S HA 0.626 5.097 4.470 0.002 0.000 0.287 32 S C -0.944 173.640 174.600 -0.026 0.000 1.101 32 S CA -0.807 57.393 58.200 -0.000 0.000 0.950 32 S CB 0.937 64.104 63.200 -0.054 0.000 1.056 32 S HN 0.575 nan 8.310 nan 0.000 0.481 33 I N 3.480 124.037 120.570 -0.020 0.000 2.465 33 I HA 0.451 4.622 4.170 0.002 0.000 0.291 33 I C -0.704 175.385 176.117 -0.046 0.000 1.014 33 I CA -1.097 60.183 61.300 -0.034 0.000 1.093 33 I CB 2.118 40.108 38.000 -0.015 0.000 1.267 33 I HN 0.286 nan 8.210 nan 0.000 0.431 34 V N 7.495 127.368 119.914 -0.068 0.000 2.465 34 V HA 0.306 4.427 4.120 0.002 0.000 0.279 34 V C -1.792 174.269 176.094 -0.055 0.000 1.045 34 V CA -1.309 60.950 62.300 -0.070 0.000 0.938 34 V CB 0.859 32.630 31.823 -0.086 0.000 0.986 34 V HN 0.599 nan 8.190 nan 0.000 0.467 35 P HA 0.297 nan 4.420 nan 0.000 0.297 35 P C -0.586 176.686 177.300 -0.047 0.000 1.303 35 P CA -0.461 62.620 63.100 -0.032 0.000 0.753 35 P CB 0.833 32.524 31.700 -0.015 0.000 1.281 36 S N -1.856 113.815 115.700 -0.049 0.000 2.603 36 S HA 0.606 5.077 4.470 0.002 0.000 0.274 36 S C -0.427 174.144 174.600 -0.048 0.000 1.168 36 S CA -0.621 57.551 58.200 -0.048 0.000 0.963 36 S CB 0.351 63.520 63.200 -0.051 0.000 1.078 36 S HN 0.641 nan 8.310 nan 0.000 0.477 37 G N 1.663 110.443 108.800 -0.034 0.000 2.477 37 G HA2 0.658 4.619 3.960 0.002 0.000 0.304 37 G HA3 0.658 4.619 3.960 0.002 0.000 0.304 37 G C 0.676 175.584 174.900 0.013 0.000 1.175 37 G CA -0.072 45.016 45.100 -0.021 0.000 0.907 37 G HN 1.001 nan 8.290 nan 0.000 0.509 38 A N -0.165 122.692 122.820 0.062 0.000 1.969 38 A HA 0.401 4.722 4.320 0.002 0.000 0.205 38 A C 1.702 179.333 177.584 0.078 0.000 1.364 38 A CA 0.610 52.701 52.037 0.089 0.000 0.756 38 A CB -0.117 18.979 19.000 0.160 0.000 0.988 38 A HN 0.555 nan 8.150 nan 0.000 0.490 39 S N 2.116 117.878 115.700 0.103 0.000 4.069 39 S HA 0.252 4.723 4.470 0.002 0.000 0.192 39 S C 0.288 174.909 174.600 0.035 0.000 1.441 39 S CA 0.302 58.533 58.200 0.052 0.000 0.994 39 S CB -1.050 62.179 63.200 0.049 0.000 1.456 39 S HN 0.646 nan 8.310 nan 0.000 0.458 40 T N -0.154 114.414 114.554 0.023 0.000 2.806 40 T HA 0.598 4.949 4.350 0.002 0.000 0.290 40 T C 0.678 175.376 174.700 -0.004 0.000 0.966 40 T CA -0.743 61.363 62.100 0.010 0.000 1.060 40 T CB 1.401 70.272 68.868 0.006 0.000 0.927 40 T HN 0.285 nan 8.240 nan 0.000 0.485 41 G N 2.032 110.831 108.800 -0.001 0.000 2.432 41 G HA2 0.327 4.288 3.960 0.002 0.000 0.239 41 G HA3 0.327 4.288 3.960 0.002 0.000 0.239 41 G C 1.312 176.175 174.900 -0.062 0.000 1.291 41 G CA -0.341 44.751 45.100 -0.013 0.000 0.863 41 G HN 1.331 nan 8.290 nan 0.000 0.560 42 V N 0.337 120.144 119.914 -0.177 0.000 2.380 42 V HA -0.227 3.894 4.120 0.002 0.000 0.251 42 V C 1.811 177.724 176.094 -0.303 0.000 1.063 42 V CA 2.177 64.286 62.300 -0.319 0.000 1.055 42 V CB -1.203 30.310 31.823 -0.516 0.000 0.657 42 V HN 0.735 nan 8.190 nan 0.000 0.455 43 H N 0.185 119.260 119.070 0.008 0.000 2.536 43 H HA 0.381 4.938 4.556 0.002 0.000 0.276 43 H C 0.714 176.043 175.328 0.002 0.000 1.019 43 H CA -0.170 55.884 56.048 0.009 0.000 1.159 43 H CB -0.253 29.518 29.762 0.016 0.000 1.373 43 H HN 0.604 nan 8.280 nan 0.000 0.584 44 E N 1.125 121.368 120.200 0.072 0.000 2.404 44 E HA 0.308 4.659 4.350 0.002 0.000 0.261 44 E C 0.278 176.896 176.600 0.031 0.000 1.074 44 E CA -0.365 56.060 56.400 0.042 0.000 0.917 44 E CB 0.870 30.581 29.700 0.018 0.000 0.965 44 E HN 0.406 nan 8.360 nan 0.000 0.433 45 A N 2.177 125.008 122.820 0.018 0.000 2.406 45 A HA 0.107 4.428 4.320 0.002 0.000 0.243 45 A C -0.173 177.412 177.584 0.000 0.000 1.082 45 A CA -0.364 51.678 52.037 0.008 0.000 0.786 45 A CB 0.196 19.195 19.000 -0.002 0.000 1.029 45 A HN 0.553 nan 8.150 nan 0.000 0.495 46 L N 0.781 122.002 121.223 -0.002 0.000 2.477 46 L HA 0.192 4.533 4.340 0.002 0.000 0.272 46 L C 0.571 177.432 176.870 -0.014 0.000 1.157 46 L CA 0.309 55.145 54.840 -0.006 0.000 0.889 46 L CB 0.311 42.367 42.059 -0.004 0.000 1.158 46 L HN 0.756 nan 8.230 nan 0.000 0.473 47 E N 6.183 126.372 120.200 -0.017 0.000 2.130 47 E HA 0.198 4.549 4.350 0.002 0.000 0.284 47 E C -0.528 176.056 176.600 -0.026 0.000 1.018 47 E CA -0.539 55.844 56.400 -0.028 0.000 0.817 47 E CB 0.900 30.581 29.700 -0.032 0.000 1.078 47 E HN 0.737 nan 8.360 nan 0.000 0.396 48 M N 4.917 124.501 119.600 -0.027 0.000 2.211 48 M HA 0.303 4.784 4.480 0.002 0.000 0.356 48 M C -0.908 175.369 176.300 -0.038 0.000 1.216 48 M CA -0.199 55.093 55.300 -0.013 0.000 1.134 48 M CB 0.500 33.104 32.600 0.007 0.000 1.564 48 M HN 0.391 nan 8.290 nan 0.000 0.463 49 R N 2.914 123.397 120.500 -0.028 0.000 2.795 49 R HA 0.275 4.616 4.340 0.002 0.000 0.275 49 R C -0.216 176.032 176.300 -0.086 0.000 0.981 49 R CA -0.673 55.383 56.100 -0.072 0.000 0.917 49 R CB 1.308 31.578 30.300 -0.050 0.000 1.202 49 R HN 0.724 nan 8.270 nan 0.000 0.469 50 D N 0.592 120.872 120.400 -0.201 0.000 2.117 50 D HA -0.026 4.615 4.640 0.002 0.000 0.197 50 D C 1.125 177.384 176.300 -0.068 0.000 0.987 50 D CA 2.013 55.802 54.000 -0.352 0.000 0.829 50 D CB 0.088 40.654 40.800 -0.390 0.000 0.961 50 D HN 0.899 nan 8.370 nan 0.000 0.460 51 G N 0.859 109.651 108.800 -0.012 0.000 2.148 51 G HA2 -0.276 3.685 3.960 0.002 0.000 0.254 51 G HA3 -0.276 3.685 3.960 0.002 0.000 0.254 51 G C -0.051 174.877 174.900 0.047 0.000 0.981 51 G CA 0.368 45.488 45.100 0.034 0.000 0.670 51 G HN 0.414 nan 8.290 nan 0.000 0.528 52 D N 0.487 120.915 120.400 0.047 0.000 2.352 52 D HA 0.374 5.015 4.640 0.002 0.000 0.245 52 D C 1.704 178.038 176.300 0.056 0.000 1.224 52 D CA -0.499 53.535 54.000 0.057 0.000 0.879 52 D CB 0.515 41.353 40.800 0.064 0.000 1.057 52 D HN 0.062 nan 8.370 nan 0.000 0.491 53 K N 2.035 122.460 120.400 0.041 0.000 2.103 53 K HA -0.133 4.188 4.320 0.002 0.000 0.207 53 K C 1.874 178.483 176.600 0.015 0.000 1.048 53 K CA 1.089 57.395 56.287 0.032 0.000 0.930 53 K CB -0.505 32.010 32.500 0.025 0.000 0.716 53 K HN 0.574 nan 8.250 nan 0.000 0.444 54 S N 1.122 116.821 115.700 -0.001 0.000 2.363 54 S HA -0.124 4.347 4.470 0.002 0.000 0.218 54 S C 0.863 175.419 174.600 -0.073 0.000 1.035 54 S CA 0.712 58.890 58.200 -0.036 0.000 1.043 54 S CB -0.377 62.799 63.200 -0.039 0.000 0.986 54 S HN 0.006 nan 8.310 nan 0.000 0.423 55 K N 1.161 121.499 120.400 -0.103 0.000 2.412 55 K HA 0.100 4.421 4.320 0.002 0.000 0.284 55 K C -0.090 176.505 176.600 -0.008 0.000 1.046 55 K CA 0.048 56.185 56.287 -0.251 0.000 0.999 55 K CB -0.519 31.856 32.500 -0.208 0.000 0.941 55 K HN 0.571 nan 8.250 nan 0.000 0.474 56 W N 3.358 124.670 121.300 0.019 0.000 4.650 56 W HA -0.342 4.319 4.660 0.001 0.000 0.335 56 W C -0.134 176.394 176.519 0.015 0.000 1.222 56 W CA 0.690 58.051 57.345 0.028 0.000 0.807 56 W CB -2.391 27.081 29.460 0.021 0.000 2.290 56 W HN 0.835 nan 8.180 nan 0.000 1.514 57 M N -0.824 118.852 119.600 0.126 0.000 2.576 57 M HA -0.227 4.254 4.480 0.002 0.000 0.200 57 M C 1.190 177.551 176.300 0.102 0.000 0.487 57 M CA 1.943 57.297 55.300 0.090 0.000 0.553 57 M CB -1.717 30.933 32.600 0.082 0.000 2.042 57 M HN 0.569 nan 8.290 nan 0.000 0.758 58 G N -0.499 108.375 108.800 0.124 0.000 2.143 58 G HA2 -0.303 3.658 3.960 0.002 0.000 0.249 58 G HA3 -0.303 3.658 3.960 0.002 0.000 0.249 58 G C 0.424 175.374 174.900 0.084 0.000 0.981 58 G CA 0.684 45.841 45.100 0.096 0.000 0.665 58 G HN 0.537 nan 8.290 nan 0.000 0.528 59 K N 0.280 120.759 120.400 0.131 0.000 2.358 59 K HA 0.376 4.697 4.320 0.002 0.000 0.197 59 K C 1.803 178.360 176.600 -0.072 0.000 1.025 59 K CA 0.313 56.624 56.287 0.041 0.000 1.104 59 K CB 0.454 32.986 32.500 0.055 0.000 0.855 59 K HN 0.447 nan 8.250 nan 0.000 0.531 60 G N 0.363 109.161 108.800 -0.002 0.000 2.732 60 G HA2 0.114 4.075 3.960 0.002 0.000 0.244 60 G HA3 0.114 4.075 3.960 0.002 0.000 0.244 60 G C 0.585 175.276 174.900 -0.349 0.000 1.226 60 G CA -0.181 44.694 45.100 -0.374 0.000 0.860 60 G HN 0.122 nan 8.290 nan 0.000 0.583 61 V N -1.086 118.561 119.914 -0.446 0.000 3.159 61 V HA 0.271 4.392 4.120 0.002 0.000 0.333 61 V C 1.766 177.708 176.094 -0.252 0.000 1.424 61 V CA -0.119 61.997 62.300 -0.308 0.000 1.125 61 V CB -0.474 31.168 31.823 -0.301 0.000 1.075 61 V HN 0.593 nan 8.190 nan 0.000 0.482 62 L N -0.352 120.723 121.223 -0.246 0.000 2.261 62 L HA -0.119 4.222 4.340 0.002 0.000 0.216 62 L C 2.541 179.412 176.870 0.002 0.000 1.114 62 L CA 2.203 56.975 54.840 -0.113 0.000 0.777 62 L CB -1.015 41.030 42.059 -0.022 0.000 0.910 62 L HN 0.524 nan 8.230 nan 0.000 0.440 63 H N -0.375 118.666 119.070 -0.048 0.000 2.343 63 H HA 0.013 4.570 4.556 0.002 0.000 0.303 63 H C 2.447 177.742 175.328 -0.056 0.000 1.068 63 H CA 0.605 56.630 56.048 -0.038 0.000 1.359 63 H CB 0.047 29.795 29.762 -0.024 0.000 1.402 63 H HN 0.351 nan 8.280 nan 0.000 0.515 64 A N 0.981 123.823 122.820 0.037 0.000 1.940 64 A HA -0.155 4.166 4.320 0.002 0.000 0.219 64 A C 2.561 180.110 177.584 -0.057 0.000 1.176 64 A CA 1.584 53.607 52.037 -0.024 0.000 0.631 64 A CB -0.869 18.093 19.000 -0.063 0.000 0.814 64 A HN 0.207 nan 8.150 nan 0.000 0.446 65 V N 0.141 120.003 119.914 -0.086 0.000 2.270 65 V HA -0.266 3.855 4.120 0.002 0.000 0.245 65 V C 2.564 178.604 176.094 -0.090 0.000 1.043 65 V CA 2.481 64.704 62.300 -0.128 0.000 1.014 65 V CB -0.641 31.086 31.823 -0.160 0.000 0.645 65 V HN 0.743 nan 8.190 nan 0.000 0.447 66 K N 0.709 121.088 120.400 -0.035 0.000 2.113 66 K HA -0.230 4.091 4.320 0.002 0.000 0.208 66 K C 1.796 178.390 176.600 -0.009 0.000 1.047 66 K CA 2.303 58.586 56.287 -0.006 0.000 0.928 66 K CB -0.447 32.074 32.500 0.034 0.000 0.716 66 K HN 0.616 nan 8.250 nan 0.000 0.446 67 N N -0.466 118.229 118.700 -0.009 0.000 2.069 67 N HA -0.172 4.569 4.740 0.002 0.000 0.191 67 N C 1.649 177.152 175.510 -0.012 0.000 1.031 67 N CA 1.406 54.450 53.050 -0.009 0.000 0.852 67 N CB -0.042 38.439 38.487 -0.011 0.000 1.018 67 N HN -0.036 nan 8.380 nan 0.000 0.423 68 V N 1.962 121.854 119.914 -0.037 0.000 2.233 68 V HA -0.249 3.872 4.120 0.002 0.000 0.247 68 V C 1.835 177.915 176.094 -0.023 0.000 1.050 68 V CA 1.634 63.907 62.300 -0.046 0.000 1.010 68 V CB -0.563 31.200 31.823 -0.099 0.000 0.637 68 V HN 0.382 nan 8.190 nan 0.000 0.444 69 N N 0.039 118.713 118.700 -0.042 0.000 2.188 69 N HA -0.130 4.611 4.740 0.002 0.000 0.184 69 N C 1.488 177.022 175.510 0.040 0.000 1.018 69 N CA 1.614 54.666 53.050 0.003 0.000 0.858 69 N CB -0.313 38.168 38.487 -0.011 0.000 0.989 69 N HN 0.495 nan 8.380 nan 0.000 0.426 70 D N -0.686 119.731 120.400 0.028 0.000 2.324 70 D HA 0.082 4.723 4.640 0.002 0.000 0.212 70 D C 1.885 178.209 176.300 0.040 0.000 0.984 70 D CA 0.282 54.303 54.000 0.035 0.000 0.885 70 D CB 0.483 41.297 40.800 0.023 0.000 0.996 70 D HN -0.003 nan 8.370 nan 0.000 0.505 71 V N 0.594 120.529 119.914 0.035 0.000 2.695 71 V HA 0.053 4.174 4.120 0.002 0.000 0.230 71 V C 2.418 178.560 176.094 0.079 0.000 1.110 71 V CA 0.152 62.477 62.300 0.041 0.000 1.159 71 V CB -0.280 31.551 31.823 0.014 0.000 0.875 71 V HN 0.015 nan 8.190 nan 0.000 0.502 72 I N 1.126 121.747 120.570 0.086 0.000 2.163 72 I HA -0.265 3.906 4.170 0.002 0.000 0.243 72 I C 2.776 179.037 176.117 0.241 0.000 1.085 72 I CA 1.794 63.197 61.300 0.171 0.000 1.347 72 I CB -0.777 37.297 38.000 0.122 0.000 1.044 72 I HN 0.355 nan 8.210 nan 0.000 0.408 73 A N 1.801 124.716 122.820 0.158 0.000 1.849 73 A HA -0.165 4.156 4.320 0.002 0.000 0.217 73 A C 0.246 177.944 177.584 0.191 0.000 1.202 73 A CA 2.249 54.383 52.037 0.162 0.000 0.629 73 A CB -2.202 16.863 19.000 0.107 0.000 0.834 73 A HN 0.296 nan 8.150 nan 0.000 0.447 74 P HA -0.245 nan 4.420 nan 0.000 0.214 74 P C 1.654 179.041 177.300 0.145 0.000 1.169 74 P CA 2.529 65.702 63.100 0.121 0.000 0.908 74 P CB -0.361 31.396 31.700 0.094 0.000 0.791 75 A N -1.442 121.495 122.820 0.194 0.000 1.933 75 A HA -0.170 4.151 4.320 0.002 0.000 0.218 75 A C 2.196 179.950 177.584 0.284 0.000 1.175 75 A CA 1.318 53.517 52.037 0.270 0.000 0.628 75 A CB -1.775 17.439 19.000 0.357 0.000 0.814 75 A HN 0.143 nan 8.150 nan 0.000 0.444 76 F N 0.616 120.674 119.950 0.180 0.000 2.102 76 F HA -0.152 4.376 4.527 0.001 0.000 0.298 76 F C 2.240 177.935 175.800 -0.175 0.000 1.105 76 F CA 2.050 60.007 58.000 -0.073 0.000 1.239 76 F CB -0.195 38.843 39.000 0.062 0.000 0.991 76 F HN 0.029 nan 8.300 nan 0.000 0.474 77 V N 0.426 120.454 119.914 0.190 0.000 2.515 77 V HA -0.270 3.851 4.120 0.002 0.000 0.250 77 V C 1.997 178.083 176.094 -0.014 0.000 1.058 77 V CA 2.081 64.451 62.300 0.118 0.000 1.064 77 V CB -0.676 31.228 31.823 0.134 0.000 0.675 77 V HN 0.297 nan 8.190 nan 0.000 0.461 78 K N 0.470 120.855 120.400 -0.025 0.000 2.418 78 K HA 0.194 4.514 4.320 0.002 0.000 0.195 78 K C 1.947 178.475 176.600 -0.120 0.000 1.035 78 K CA 0.880 57.142 56.287 -0.042 0.000 1.003 78 K CB -0.093 32.409 32.500 0.004 0.000 0.793 78 K HN 0.434 nan 8.250 nan 0.000 0.494 79 A N 1.936 124.595 122.820 -0.268 0.000 2.169 79 A HA -0.076 4.245 4.320 0.002 0.000 0.212 79 A C 0.587 177.971 177.584 -0.333 0.000 1.153 79 A CA 0.228 52.051 52.037 -0.357 0.000 0.756 79 A CB -0.570 18.010 19.000 -0.699 0.000 0.813 79 A HN 0.536 nan 8.150 nan 0.000 0.471 80 N N -0.473 118.048 118.700 -0.298 0.000 2.652 80 N HA -0.175 4.566 4.740 0.002 0.000 0.281 80 N C -0.635 174.729 175.510 -0.244 0.000 1.084 80 N CA 0.522 53.446 53.050 -0.210 0.000 0.775 80 N CB -1.509 36.909 38.487 -0.114 0.000 0.923 80 N HN 0.507 nan 8.380 nan 0.000 0.558 81 I N 0.297 120.645 120.570 -0.369 0.000 2.577 81 I HA 0.163 4.334 4.170 0.002 0.000 0.300 81 I C 0.657 176.676 176.117 -0.163 0.000 0.990 81 I CA -0.815 60.288 61.300 -0.328 0.000 1.283 81 I CB 0.894 38.551 38.000 -0.572 0.000 1.411 81 I HN 0.328 nan 8.210 nan 0.000 0.515 82 D N 4.014 124.353 120.400 -0.101 0.000 2.336 82 D HA 0.079 4.720 4.640 0.002 0.000 0.249 82 D C 1.072 177.370 176.300 -0.003 0.000 1.213 82 D CA -0.331 53.644 54.000 -0.042 0.000 0.870 82 D CB 1.364 42.145 40.800 -0.033 0.000 1.076 82 D HN 0.376 nan 8.370 nan 0.000 0.483 83 V N 2.776 122.705 119.914 0.026 0.000 2.568 83 V HA -0.215 3.906 4.120 0.002 0.000 0.253 83 V C 1.857 177.981 176.094 0.050 0.000 1.072 83 V CA 1.279 63.617 62.300 0.063 0.000 1.084 83 V CB -0.656 31.184 31.823 0.028 0.000 0.676 83 V HN 0.410 nan 8.190 nan 0.000 0.469 84 K N 0.374 120.784 120.400 0.017 0.000 2.362 84 K HA -0.057 4.264 4.320 0.002 0.000 0.200 84 K C 0.775 177.439 176.600 0.107 0.000 1.046 84 K CA 1.035 57.355 56.287 0.056 0.000 0.952 84 K CB -0.143 32.363 32.500 0.009 0.000 0.753 84 K HN 0.499 nan 8.250 nan 0.000 0.466 85 D N 0.816 121.255 120.400 0.065 0.000 2.524 85 D HA 0.002 4.643 4.640 0.002 0.000 0.222 85 D C 0.774 177.113 176.300 0.065 0.000 1.142 85 D CA -0.008 54.022 54.000 0.051 0.000 0.973 85 D CB 1.037 41.848 40.800 0.019 0.000 1.025 85 D HN -0.099 nan 8.370 nan 0.000 0.519 86 Q N 2.554 122.402 119.800 0.080 0.000 2.096 86 Q HA -0.177 4.163 4.340 0.002 0.000 0.204 86 Q C 1.312 177.353 176.000 0.068 0.000 0.982 86 Q CA 1.737 57.590 55.803 0.084 0.000 0.850 86 Q CB 0.242 29.019 28.738 0.065 0.000 0.901 86 Q HN 0.200 nan 8.270 nan 0.000 0.422 87 K N -0.188 120.240 120.400 0.047 0.000 2.002 87 K HA -0.057 4.264 4.320 0.002 0.000 0.209 87 K C 1.966 178.597 176.600 0.051 0.000 1.048 87 K CA 1.524 57.834 56.287 0.039 0.000 0.930 87 K CB -0.690 31.825 32.500 0.024 0.000 0.714 87 K HN 0.281 nan 8.250 nan 0.000 0.438 88 A N 0.612 123.458 122.820 0.043 0.000 1.972 88 A HA -0.127 4.194 4.320 0.002 0.000 0.219 88 A C 2.372 179.999 177.584 0.073 0.000 1.169 88 A CA 1.541 53.602 52.037 0.041 0.000 0.635 88 A CB -0.791 18.211 19.000 0.002 0.000 0.810 88 A HN 0.077 nan 8.150 nan 0.000 0.446 89 V N 0.596 120.564 119.914 0.089 0.000 2.287 89 V HA -0.262 3.858 4.120 0.002 0.000 0.248 89 V C 2.150 178.392 176.094 0.247 0.000 1.053 89 V CA 2.432 64.837 62.300 0.175 0.000 1.027 89 V CB -0.665 31.288 31.823 0.217 0.000 0.646 89 V HN 0.529 nan 8.190 nan 0.000 0.447 90 D N -0.573 119.923 120.400 0.160 0.000 2.137 90 D HA -0.105 4.536 4.640 0.002 0.000 0.202 90 D C 1.918 178.281 176.300 0.105 0.000 0.970 90 D CA 0.994 55.069 54.000 0.125 0.000 0.837 90 D CB -0.363 40.481 40.800 0.074 0.000 0.981 90 D HN 0.376 nan 8.370 nan 0.000 0.475 91 D N 0.286 120.743 120.400 0.096 0.000 2.133 91 D HA -0.168 4.473 4.640 0.002 0.000 0.195 91 D C 1.809 178.157 176.300 0.080 0.000 0.997 91 D CA 0.478 54.517 54.000 0.066 0.000 0.840 91 D CB -0.474 40.360 40.800 0.056 0.000 0.947 91 D HN 0.193 nan 8.370 nan 0.000 0.452 92 F N 1.118 121.068 119.950 0.001 0.000 2.095 92 F HA -0.160 4.369 4.527 0.002 0.000 0.298 92 F C 2.107 177.926 175.800 0.032 0.000 1.104 92 F CA 1.257 59.255 58.000 -0.004 0.000 1.232 92 F CB -0.238 38.728 39.000 -0.057 0.000 0.987 92 F HN -0.102 nan 8.300 nan 0.000 0.475 93 L N -0.108 121.149 121.223 0.057 0.000 2.056 93 L HA -0.195 4.146 4.340 0.002 0.000 0.207 93 L C 2.488 179.298 176.870 -0.101 0.000 1.078 93 L CA 1.200 56.024 54.840 -0.026 0.000 0.749 93 L CB -0.726 41.408 42.059 0.125 0.000 0.901 93 L HN 0.159 nan 8.230 nan 0.000 0.433 94 I N 0.001 120.542 120.570 -0.049 0.000 2.208 94 I HA -0.319 3.852 4.170 0.002 0.000 0.245 94 I C 2.675 178.739 176.117 -0.088 0.000 1.097 94 I CA 1.835 63.103 61.300 -0.053 0.000 1.363 94 I CB -0.311 37.675 38.000 -0.023 0.000 1.051 94 I HN 0.376 nan 8.210 nan 0.000 0.413 95 S N 0.520 116.144 115.700 -0.128 0.000 2.436 95 S HA -0.084 4.387 4.470 0.002 0.000 0.228 95 S C 1.909 176.399 174.600 -0.183 0.000 1.014 95 S CA 0.254 58.372 58.200 -0.136 0.000 0.950 95 S CB -0.592 62.539 63.200 -0.115 0.000 0.784 95 S HN 0.286 nan 8.310 nan 0.000 0.504 96 L N 2.638 123.690 121.223 -0.285 0.000 2.079 96 L HA -0.106 4.235 4.340 0.002 0.000 0.210 96 L C 2.056 178.843 176.870 -0.138 0.000 1.081 96 L CA 2.233 56.920 54.840 -0.255 0.000 0.752 96 L CB -0.833 41.013 42.059 -0.356 0.000 0.896 96 L HN 0.419 nan 8.230 nan 0.000 0.433 97 D N -1.063 119.269 120.400 -0.113 0.000 2.084 97 D HA -0.021 4.620 4.640 0.002 0.000 0.199 97 D C 1.439 177.703 176.300 -0.060 0.000 0.981 97 D CA 1.509 55.467 54.000 -0.070 0.000 0.841 97 D CB -0.125 40.642 40.800 -0.054 0.000 0.997 97 D HN 0.399 nan 8.370 nan 0.000 0.454 98 G N 0.134 108.897 108.800 -0.061 0.000 2.182 98 G HA2 -0.205 3.756 3.960 0.002 0.000 0.248 98 G HA3 -0.205 3.756 3.960 0.002 0.000 0.248 98 G C 0.248 175.126 174.900 -0.036 0.000 1.042 98 G CA 0.837 45.907 45.100 -0.050 0.000 0.775 98 G HN 0.798 nan 8.290 nan 0.000 0.501 99 T N -4.483 110.052 114.554 -0.032 0.000 2.906 99 T HA 0.836 5.186 4.350 0.002 0.000 0.295 99 T C 1.272 175.961 174.700 -0.019 0.000 1.075 99 T CA 0.254 62.341 62.100 -0.022 0.000 1.005 99 T CB 1.823 70.680 68.868 -0.018 0.000 1.136 99 T HN 1.404 nan 8.240 nan 0.000 0.498 100 A N 1.389 124.201 122.820 -0.013 0.000 1.969 100 A HA -0.003 4.318 4.320 0.002 0.000 0.218 100 A C 1.843 179.424 177.584 -0.005 0.000 1.169 100 A CA 1.406 53.437 52.037 -0.010 0.000 0.635 100 A CB -0.851 18.146 19.000 -0.004 0.000 0.810 100 A HN 0.954 nan 8.150 nan 0.000 0.445 101 N N -1.926 116.773 118.700 -0.003 0.000 2.184 101 N HA 0.082 4.823 4.740 0.002 0.000 0.206 101 N C -0.377 175.130 175.510 -0.005 0.000 1.151 101 N CA 0.281 53.332 53.050 0.002 0.000 0.878 101 N CB 0.213 38.706 38.487 0.010 0.000 1.014 101 N HN 0.327 nan 8.380 nan 0.000 0.512 102 K N 0.634 121.026 120.400 -0.012 0.000 3.069 102 K HA -0.157 4.164 4.320 0.002 0.000 0.267 102 K C 0.712 177.304 176.600 -0.014 0.000 1.082 102 K CA 0.761 57.038 56.287 -0.017 0.000 0.782 102 K CB -1.836 30.653 32.500 -0.018 0.000 1.230 102 K HN 0.499 nan 8.250 nan 0.000 0.488 103 S N -0.190 115.503 115.700 -0.011 0.000 2.522 103 S HA -0.095 4.376 4.470 0.002 0.000 0.227 103 S C 1.637 176.231 174.600 -0.010 0.000 0.986 103 S CA 0.913 59.109 58.200 -0.007 0.000 0.929 103 S CB 0.259 63.457 63.200 -0.003 0.000 0.769 103 S HN 0.523 nan 8.310 nan 0.000 0.529 104 K N 1.048 121.439 120.400 -0.016 0.000 2.168 104 K HA 0.275 4.596 4.320 0.002 0.000 0.201 104 K C 1.772 178.360 176.600 -0.020 0.000 1.049 104 K CA 0.424 56.700 56.287 -0.020 0.000 0.974 104 K CB -0.072 32.412 32.500 -0.026 0.000 0.792 104 K HN 0.367 nan 8.250 nan 0.000 0.463 105 L N 0.204 121.413 121.223 -0.023 0.000 2.408 105 L HA 0.279 4.620 4.340 0.002 0.000 0.215 105 L C 0.408 177.268 176.870 -0.018 0.000 1.081 105 L CA 0.299 55.126 54.840 -0.022 0.000 0.840 105 L CB 0.330 42.372 42.059 -0.028 0.000 1.002 105 L HN 0.488 nan 8.230 nan 0.000 0.468 106 G N -0.367 108.422 108.800 -0.018 0.000 3.039 106 G HA2 -0.077 3.884 3.960 0.002 0.000 0.686 106 G HA3 -0.077 3.884 3.960 0.002 0.000 0.686 106 G C 0.562 175.445 174.900 -0.028 0.000 1.066 106 G CA -0.314 44.774 45.100 -0.020 0.000 0.774 106 G HN 0.171 nan 8.290 nan 0.000 0.591 107 A N 1.963 124.767 122.820 -0.027 0.000 2.024 107 A HA -0.121 4.199 4.320 0.002 0.000 0.220 107 A C 2.267 179.825 177.584 -0.044 0.000 1.164 107 A CA 2.305 54.323 52.037 -0.032 0.000 0.643 107 A CB -0.376 18.608 19.000 -0.027 0.000 0.806 107 A HN 1.653 nan 8.150 nan 0.000 0.451 108 N N 0.352 119.023 118.700 -0.049 0.000 2.457 108 N HA 0.115 4.856 4.740 0.002 0.000 0.180 108 N C 1.381 176.848 175.510 -0.072 0.000 1.050 108 N CA 1.304 54.315 53.050 -0.066 0.000 0.906 108 N CB -0.525 37.917 38.487 -0.076 0.000 0.968 108 N HN 0.371 nan 8.380 nan 0.000 0.445 109 A N 1.212 123.997 122.820 -0.059 0.000 1.903 109 A HA 0.124 4.444 4.320 0.002 0.000 0.213 109 A C 2.100 179.650 177.584 -0.055 0.000 1.185 109 A CA 0.557 52.558 52.037 -0.060 0.000 0.628 109 A CB -0.210 18.765 19.000 -0.043 0.000 0.830 109 A HN 0.122 nan 8.150 nan 0.000 0.446 110 I N -0.308 120.236 120.570 -0.043 0.000 2.133 110 I HA -0.171 4.000 4.170 0.002 0.000 0.238 110 I C 2.411 178.499 176.117 -0.048 0.000 1.074 110 I CA 1.023 62.304 61.300 -0.031 0.000 1.342 110 I CB -1.562 36.426 38.000 -0.021 0.000 1.053 110 I HN 0.308 nan 8.210 nan 0.000 0.404 111 L N 1.497 122.682 121.223 -0.064 0.000 2.034 111 L HA -0.199 4.142 4.340 0.002 0.000 0.217 111 L C 2.410 179.207 176.870 -0.122 0.000 1.077 111 L CA 2.430 57.215 54.840 -0.091 0.000 0.769 111 L CB -1.217 40.786 42.059 -0.094 0.000 0.890 111 L HN 0.311 nan 8.230 nan 0.000 0.435 112 G N -1.901 106.831 108.800 -0.113 0.000 2.448 112 G HA2 -0.157 3.804 3.960 0.002 0.000 0.219 112 G HA3 -0.157 3.804 3.960 0.002 0.000 0.219 112 G C 1.434 176.262 174.900 -0.120 0.000 1.127 112 G CA 0.963 45.991 45.100 -0.120 0.000 0.766 112 G HN 0.380 nan 8.290 nan 0.000 0.552 113 V N 0.505 120.348 119.914 -0.118 0.000 2.488 113 V HA -0.116 4.005 4.120 0.002 0.000 0.246 113 V C 2.884 178.906 176.094 -0.119 0.000 1.046 113 V CA 1.846 64.048 62.300 -0.164 0.000 1.053 113 V CB -0.325 31.386 31.823 -0.186 0.000 0.679 113 V HN 0.432 nan 8.190 nan 0.000 0.458 114 S N 0.183 115.841 115.700 -0.070 0.000 2.351 114 S HA -0.154 4.317 4.470 0.002 0.000 0.220 114 S C 1.970 176.522 174.600 -0.081 0.000 1.035 114 S CA 1.825 60.001 58.200 -0.039 0.000 1.031 114 S CB -0.346 62.825 63.200 -0.048 0.000 0.928 114 S HN 0.486 nan 8.310 nan 0.000 0.433 115 L N 0.972 122.085 121.223 -0.184 0.000 2.046 115 L HA -0.076 4.265 4.340 0.002 0.000 0.208 115 L C 2.866 179.668 176.870 -0.114 0.000 1.077 115 L CA 1.384 56.032 54.840 -0.319 0.000 0.747 115 L CB -0.889 40.820 42.059 -0.583 0.000 0.896 115 L HN 0.433 nan 8.230 nan 0.000 0.432 116 A N -0.147 122.633 122.820 -0.066 0.000 2.121 116 A HA -0.018 4.303 4.320 0.002 0.000 0.218 116 A C 2.460 180.067 177.584 0.038 0.000 1.154 116 A CA 1.380 53.437 52.037 0.033 0.000 0.679 116 A CB -0.381 18.636 19.000 0.027 0.000 0.795 116 A HN 0.411 nan 8.150 nan 0.000 0.458 117 A N 0.194 123.012 122.820 -0.003 0.000 1.930 117 A HA -0.006 4.315 4.320 0.002 0.000 0.215 117 A C 2.479 180.081 177.584 0.030 0.000 1.176 117 A CA 1.855 53.897 52.037 0.010 0.000 0.632 117 A CB -0.814 18.222 19.000 0.060 0.000 0.819 117 A HN 0.930 nan 8.150 nan 0.000 0.445 118 S N -0.004 115.762 115.700 0.110 0.000 2.402 118 S HA -0.172 4.299 4.470 0.002 0.000 0.229 118 S C 2.036 176.723 174.600 0.144 0.000 1.021 118 S CA 1.168 59.514 58.200 0.242 0.000 0.974 118 S CB -0.454 62.941 63.200 0.326 0.000 0.800 118 S HN 0.593 nan 8.310 nan 0.000 0.484 119 R N 1.244 121.801 120.500 0.096 0.000 2.066 119 R HA 0.088 4.429 4.340 0.002 0.000 0.232 119 R C 2.844 178.873 176.300 -0.452 0.000 1.131 119 R CA 1.319 57.430 56.100 0.018 0.000 0.955 119 R CB -0.882 29.552 30.300 0.224 0.000 0.851 119 R HN 0.578 nan 8.270 nan 0.000 0.432 120 A N 1.260 123.613 122.820 -0.778 0.000 1.933 120 A HA -0.125 4.196 4.320 0.002 0.000 0.218 120 A C 2.342 179.511 177.584 -0.692 0.000 1.175 120 A CA 1.784 53.041 52.037 -1.299 0.000 0.628 120 A CB -0.543 18.040 19.000 -0.695 0.000 0.814 120 A HN 0.416 nan 8.150 nan 0.000 0.444 121 A N -0.345 122.207 122.820 -0.447 0.000 1.897 121 A HA 0.272 4.593 4.320 0.002 0.000 0.215 121 A C 2.475 179.696 177.584 -0.605 0.000 1.181 121 A CA 1.729 53.497 52.037 -0.449 0.000 0.620 121 A CB -0.918 17.833 19.000 -0.415 0.000 0.821 121 A HN 1.012 nan 8.150 nan 0.000 0.443 122 A N -0.041 122.424 122.820 -0.591 0.000 1.933 122 A HA 0.170 4.490 4.320 0.002 0.000 0.218 122 A C 2.450 179.874 177.584 -0.268 0.000 1.175 122 A CA 1.987 53.777 52.037 -0.411 0.000 0.628 122 A CB -0.867 18.024 19.000 -0.182 0.000 0.814 122 A HN 0.970 nan 8.150 nan 0.000 0.444 123 A N -0.554 122.092 122.820 -0.289 0.000 1.898 123 A HA -0.145 4.176 4.320 0.002 0.000 0.216 123 A C 1.994 179.494 177.584 -0.140 0.000 1.181 123 A CA 1.635 53.570 52.037 -0.169 0.000 0.620 123 A CB -0.518 18.370 19.000 -0.187 0.000 0.819 123 A HN 0.616 nan 8.150 nan 0.000 0.442 124 E N -0.014 120.064 120.200 -0.202 0.000 2.118 124 E HA -0.187 4.164 4.350 0.002 0.000 0.195 124 E C 1.400 177.939 176.600 -0.102 0.000 0.992 124 E CA 1.329 57.651 56.400 -0.129 0.000 0.804 124 E CB -0.044 29.572 29.700 -0.139 0.000 0.741 124 E HN 0.618 nan 8.360 nan 0.000 0.458 125 K N 0.063 120.381 120.400 -0.137 0.000 2.444 125 K HA 0.039 4.360 4.320 0.002 0.000 0.193 125 K C 0.314 176.869 176.600 -0.076 0.000 1.024 125 K CA 0.176 56.403 56.287 -0.100 0.000 1.077 125 K CB 0.155 32.586 32.500 -0.115 0.000 0.833 125 K HN 0.030 nan 8.250 nan 0.000 0.517 126 N N 0.715 119.371 118.700 -0.072 0.000 2.727 126 N HA -0.156 4.585 4.740 0.002 0.000 0.249 126 N C -1.038 174.438 175.510 -0.056 0.000 1.048 126 N CA 0.809 53.830 53.050 -0.047 0.000 0.714 126 N CB -0.993 37.479 38.487 -0.026 0.000 0.959 126 N HN 0.194 nan 8.380 nan 0.000 0.544 127 V N -3.694 116.169 119.914 -0.085 0.000 3.074 127 V HA 0.891 5.012 4.120 0.002 0.000 0.314 127 V C -2.270 173.734 176.094 -0.150 0.000 1.117 127 V CA -2.035 60.200 62.300 -0.108 0.000 1.014 127 V CB 1.947 33.711 31.823 -0.098 0.000 1.057 127 V HN -0.082 nan 8.190 nan 0.000 0.438 128 P HA 0.203 nan 4.420 nan 0.000 0.271 128 P C 0.709 177.790 177.300 -0.366 0.000 1.216 128 P CA -0.265 62.626 63.100 -0.348 0.000 0.776 128 P CB 0.819 32.088 31.700 -0.719 0.000 0.881 129 L N 4.321 125.427 121.223 -0.195 0.000 1.997 129 L HA -0.257 4.084 4.340 0.002 0.000 0.216 129 L C 2.272 179.061 176.870 -0.136 0.000 1.074 129 L CA 2.090 56.876 54.840 -0.091 0.000 0.763 129 L CB -1.835 40.205 42.059 -0.033 0.000 0.890 129 L HN 0.509 nan 8.230 nan 0.000 0.434 130 Y N -1.644 118.602 120.300 -0.090 0.000 2.384 130 Y HA -0.131 4.420 4.550 0.002 0.000 0.289 130 Y C 2.304 178.202 175.900 -0.003 0.000 1.152 130 Y CA 1.348 59.389 58.100 -0.098 0.000 1.258 130 Y CB -0.973 37.383 38.460 -0.172 0.000 0.979 130 Y HN 0.098 nan 8.280 nan 0.000 0.549 131 K N 0.432 120.565 120.400 -0.444 0.000 2.116 131 K HA -0.186 4.135 4.320 0.002 0.000 0.203 131 K C 1.949 178.575 176.600 0.044 0.000 1.052 131 K CA 1.592 57.811 56.287 -0.114 0.000 0.952 131 K CB -0.652 31.733 32.500 -0.192 0.000 0.729 131 K HN 0.589 nan 8.250 nan 0.000 0.446 132 H N 0.472 119.487 119.070 -0.092 0.000 2.357 132 H HA -0.043 4.513 4.556 0.002 0.000 0.301 132 H C 1.711 177.046 175.328 0.011 0.000 1.082 132 H CA 1.499 57.526 56.048 -0.037 0.000 1.342 132 H CB -0.053 29.678 29.762 -0.052 0.000 1.389 132 H HN -0.005 nan 8.280 nan 0.000 0.511 133 L N 0.492 121.669 121.223 -0.078 0.000 2.083 133 L HA -0.023 4.318 4.340 0.002 0.000 0.209 133 L C 2.709 179.564 176.870 -0.025 0.000 1.083 133 L CA 1.737 56.519 54.840 -0.097 0.000 0.752 133 L CB -1.533 40.510 42.059 -0.028 0.000 0.899 133 L HN 0.482 nan 8.230 nan 0.000 0.433 134 A N -0.798 122.056 122.820 0.057 0.000 1.902 134 A HA -0.222 4.099 4.320 0.002 0.000 0.217 134 A C 2.050 179.649 177.584 0.026 0.000 1.181 134 A CA 1.858 53.948 52.037 0.089 0.000 0.623 134 A CB -0.603 18.505 19.000 0.181 0.000 0.818 134 A HN 0.384 nan 8.150 nan 0.000 0.443 135 D N 0.173 120.576 120.400 0.005 0.000 2.087 135 D HA -0.146 4.495 4.640 0.002 0.000 0.192 135 D C 2.039 178.317 176.300 -0.037 0.000 0.993 135 D CA 1.228 55.224 54.000 -0.007 0.000 0.828 135 D CB -0.519 40.295 40.800 0.023 0.000 0.968 135 D HN 0.404 nan 8.370 nan 0.000 0.448 136 L N 0.839 121.997 121.223 -0.108 0.000 1.997 136 L HA -0.237 4.104 4.340 0.002 0.000 0.216 136 L C 2.404 179.252 176.870 -0.038 0.000 1.074 136 L CA 1.906 56.683 54.840 -0.105 0.000 0.763 136 L CB -0.748 41.182 42.059 -0.214 0.000 0.890 136 L HN 0.128 nan 8.230 nan 0.000 0.434 137 S N -1.246 114.444 115.700 -0.017 0.000 2.603 137 S HA -0.032 4.439 4.470 0.002 0.000 0.220 137 S C 0.752 175.369 174.600 0.029 0.000 0.967 137 S CA -0.094 58.121 58.200 0.025 0.000 0.920 137 S CB -0.166 63.070 63.200 0.060 0.000 0.773 137 S HN 0.398 nan 8.310 nan 0.000 0.529 138 K N 1.087 121.492 120.400 0.009 0.000 3.150 138 K HA -0.117 4.204 4.320 0.002 0.000 0.267 138 K C -0.541 176.056 176.600 -0.005 0.000 1.028 138 K CA 0.511 56.798 56.287 0.000 0.000 0.753 138 K CB -2.443 30.056 32.500 -0.002 0.000 1.288 138 K HN 0.417 nan 8.250 nan 0.000 0.473 139 S N 0.599 116.298 115.700 -0.001 0.000 2.652 139 S HA 0.253 4.724 4.470 0.002 0.000 0.270 139 S C 0.377 174.935 174.600 -0.070 0.000 1.243 139 S CA -0.942 57.242 58.200 -0.026 0.000 0.999 139 S CB 1.085 64.290 63.200 0.009 0.000 0.973 139 S HN 0.155 nan 8.310 nan 0.000 0.544 140 K N 1.399 121.735 120.400 -0.107 0.000 2.326 140 K HA 0.201 4.522 4.320 0.002 0.000 0.275 140 K C 0.566 177.021 176.600 -0.241 0.000 1.018 140 K CA 0.052 56.252 56.287 -0.145 0.000 0.962 140 K CB 0.397 32.815 32.500 -0.138 0.000 0.953 140 K HN 0.764 nan 8.250 nan 0.000 0.475 141 T N -2.581 111.769 114.554 -0.340 0.000 3.337 141 T HA 0.096 4.447 4.350 0.002 0.000 0.299 141 T C -0.315 174.031 174.700 -0.591 0.000 0.998 141 T CA -0.674 60.971 62.100 -0.759 0.000 0.948 141 T CB -0.132 68.278 68.868 -0.764 0.000 1.170 141 T HN 0.390 nan 8.240 nan 0.000 0.508 142 S N 1.219 116.740 115.700 -0.299 0.000 2.571 142 S HA 0.646 5.117 4.470 0.002 0.000 0.238 142 S C -3.126 171.417 174.600 -0.095 0.000 1.153 142 S CA -0.999 57.103 58.200 -0.163 0.000 1.141 142 S CB 1.506 64.647 63.200 -0.099 0.000 1.133 142 S HN 0.197 nan 8.310 nan 0.000 0.464 143 P HA 0.501 nan 4.420 nan 0.000 0.287 143 P C -1.064 176.196 177.300 -0.066 0.000 1.296 143 P CA -0.758 62.323 63.100 -0.032 0.000 0.811 143 P CB 0.448 32.175 31.700 0.044 0.000 1.211 144 Y N -1.077 119.229 120.300 0.011 0.000 2.309 144 Y HA 0.258 4.809 4.550 0.002 0.000 0.327 144 Y C 0.567 176.458 175.900 -0.016 0.000 1.172 144 Y CA -0.044 58.055 58.100 -0.002 0.000 1.280 144 Y CB 0.633 39.090 38.460 -0.006 0.000 1.234 144 Y HN -0.092 nan 8.280 nan 0.000 0.512 145 V N 5.603 125.606 119.914 0.149 0.000 2.350 145 V HA 0.160 4.281 4.120 0.002 0.000 0.276 145 V C -0.319 175.797 176.094 0.038 0.000 1.028 145 V CA -0.876 61.465 62.300 0.069 0.000 0.860 145 V CB 0.920 32.759 31.823 0.027 0.000 0.990 145 V HN 0.448 nan 8.190 nan 0.000 0.453 146 L N 8.911 130.164 121.223 0.051 0.000 2.331 146 L HA 0.493 4.834 4.340 0.002 0.000 0.278 146 L C -2.082 174.823 176.870 0.058 0.000 1.106 146 L CA -1.839 53.040 54.840 0.065 0.000 0.824 146 L CB 1.443 43.612 42.059 0.182 0.000 1.142 146 L HN 0.420 nan 8.230 nan 0.000 0.443 147 P HA 0.185 nan 4.420 nan 0.000 0.286 147 P C -0.599 176.817 177.300 0.192 0.000 1.261 147 P CA -0.537 62.611 63.100 0.080 0.000 0.821 147 P CB 1.289 33.052 31.700 0.105 0.000 1.013 148 V N 4.834 124.776 119.914 0.046 0.000 2.470 148 V HA 0.158 4.279 4.120 0.002 0.000 0.276 148 V C -1.779 174.466 176.094 0.252 0.000 1.040 148 V CA -1.240 61.130 62.300 0.116 0.000 1.008 148 V CB 0.354 32.155 31.823 -0.037 0.000 0.990 148 V HN 0.571 nan 8.190 nan 0.000 0.477 149 P HA 0.279 nan 4.420 nan 0.000 0.287 149 P C -0.907 176.405 177.300 0.019 0.000 1.281 149 P CA -0.360 62.855 63.100 0.192 0.000 0.781 149 P CB 0.474 32.255 31.700 0.134 0.000 0.903 150 F N 3.532 123.456 119.950 -0.044 0.000 2.351 150 F HA 0.284 4.812 4.527 0.002 0.000 0.362 150 F C 0.672 176.435 175.800 -0.063 0.000 1.131 150 F CA -0.354 57.603 58.000 -0.072 0.000 1.187 150 F CB 0.042 38.994 39.000 -0.079 0.000 1.434 150 F HN 0.059 nan 8.300 nan 0.000 0.553 151 L N 3.272 124.486 121.223 -0.015 0.000 2.278 151 L HA 0.240 4.581 4.340 0.002 0.000 0.287 151 L C 0.494 177.375 176.870 0.018 0.000 1.072 151 L CA -0.508 54.315 54.840 -0.029 0.000 0.819 151 L CB 0.318 42.327 42.059 -0.082 0.000 1.176 151 L HN 0.346 nan 8.230 nan 0.000 0.435 152 N N 2.776 121.501 118.700 0.041 0.000 2.421 152 N HA 0.077 4.818 4.740 0.002 0.000 0.260 152 N C 0.658 176.228 175.510 0.100 0.000 1.173 152 N CA -0.247 52.864 53.050 0.101 0.000 0.960 152 N CB 1.220 39.788 38.487 0.135 0.000 1.273 152 N HN 0.478 nan 8.380 nan 0.000 0.497 153 V N 2.049 122.044 119.914 0.136 0.000 2.685 153 V HA 0.271 4.392 4.120 0.002 0.000 0.244 153 V C 0.879 177.072 176.094 0.165 0.000 1.054 153 V CA 0.566 62.979 62.300 0.188 0.000 1.076 153 V CB -0.350 31.577 31.823 0.173 0.000 0.725 153 V HN 0.444 nan 8.190 nan 0.000 0.467 154 L N 2.097 123.404 121.223 0.139 0.000 2.342 154 L HA 0.549 4.890 4.340 0.002 0.000 0.276 154 L C -0.898 176.079 176.870 0.180 0.000 0.997 154 L CA -0.299 54.578 54.840 0.063 0.000 0.838 154 L CB 1.287 43.278 42.059 -0.113 0.000 1.224 154 L HN 0.337 nan 8.230 nan 0.000 0.416 155 N N 3.068 121.850 118.700 0.136 0.000 2.438 155 N HA 0.641 5.382 4.740 0.002 0.000 0.282 155 N C -0.176 175.414 175.510 0.133 0.000 1.037 155 N CA -0.502 52.656 53.050 0.181 0.000 0.942 155 N CB 1.865 40.459 38.487 0.178 0.000 1.136 155 N HN 0.650 nan 8.380 nan 0.000 0.481 156 G N 0.019 108.924 108.800 0.174 0.000 3.251 156 G HA2 0.677 4.638 3.960 0.002 0.000 0.248 156 G HA3 0.677 4.638 3.960 0.002 0.000 0.248 156 G C 0.462 175.389 174.900 0.046 0.000 1.320 156 G CA -0.220 44.951 45.100 0.117 0.000 0.982 156 G HN 0.722 nan 8.290 nan 0.000 0.575 157 G N -0.070 108.748 108.800 0.030 0.000 2.684 157 G HA2 -0.329 3.632 3.960 0.002 0.000 0.332 157 G HA3 -0.329 3.632 3.960 0.002 0.000 0.332 157 G C 1.599 176.472 174.900 -0.045 0.000 1.306 157 G CA 1.263 46.365 45.100 0.004 0.000 1.002 157 G HN 1.387 nan 8.290 nan 0.000 0.545 158 S N -0.109 115.545 115.700 -0.078 0.000 2.507 158 S HA -0.004 4.467 4.470 0.002 0.000 0.235 158 S C 1.656 176.263 174.600 0.013 0.000 0.988 158 S CA 1.560 59.730 58.200 -0.051 0.000 0.944 158 S CB -0.281 62.890 63.200 -0.049 0.000 0.762 158 S HN 0.594 nan 8.310 nan 0.000 0.526 159 H N -0.003 119.091 119.070 0.040 0.000 2.551 159 H HA 0.467 5.024 4.556 0.002 0.000 0.266 159 H C 0.562 175.906 175.328 0.026 0.000 0.964 159 H CA 0.169 56.237 56.048 0.033 0.000 1.180 159 H CB 0.354 30.144 29.762 0.046 0.000 1.408 159 H HN 0.330 nan 8.280 nan 0.000 0.563 160 A N 0.151 123.035 122.820 0.107 0.000 2.612 160 A HA 0.555 4.876 4.320 0.002 0.000 0.293 160 A C -0.214 177.373 177.584 0.006 0.000 1.075 160 A CA -0.301 51.770 52.037 0.057 0.000 0.680 160 A CB 0.770 19.801 19.000 0.052 0.000 1.279 160 A HN 0.217 nan 8.150 nan 0.000 0.411 161 G N -0.515 108.282 108.800 -0.004 0.000 2.432 161 G HA2 0.701 4.662 3.960 0.002 0.000 0.257 161 G HA3 0.701 4.662 3.960 0.002 0.000 0.257 161 G C 0.486 175.358 174.900 -0.047 0.000 1.238 161 G CA 0.620 45.703 45.100 -0.028 0.000 0.838 161 G HN 2.315 nan 8.290 nan 0.000 0.547 162 G N -0.215 108.545 108.800 -0.067 0.000 2.316 162 G HA2 0.438 4.399 3.960 0.002 0.000 0.349 162 G HA3 0.438 4.399 3.960 0.002 0.000 0.349 162 G C 0.784 175.621 174.900 -0.105 0.000 1.274 162 G CA 0.286 45.340 45.100 -0.076 0.000 1.018 162 G HN 1.504 nan 8.290 nan 0.000 0.486 163 A N -0.799 121.962 122.820 -0.097 0.000 1.898 163 A HA 0.496 4.817 4.320 0.002 0.000 0.214 163 A C 1.654 179.167 177.584 -0.118 0.000 1.183 163 A CA 1.774 53.746 52.037 -0.109 0.000 0.622 163 A CB -0.441 18.520 19.000 -0.064 0.000 0.824 163 A HN 1.854 nan 8.150 nan 0.000 0.444 164 L N 0.484 121.661 121.223 -0.077 0.000 2.628 164 L HA 0.191 4.532 4.340 0.002 0.000 0.274 164 L C 1.387 178.268 176.870 0.019 0.000 1.209 164 L CA 0.430 55.260 54.840 -0.016 0.000 0.930 164 L CB 0.473 42.521 42.059 -0.017 0.000 1.183 164 L HN 0.311 nan 8.230 nan 0.000 0.492 165 A N 6.119 128.981 122.820 0.071 0.000 1.840 165 A HA 0.087 4.408 4.320 0.002 0.000 0.214 165 A C 0.936 178.629 177.584 0.182 0.000 1.198 165 A CA 0.519 52.651 52.037 0.160 0.000 0.608 165 A CB -0.581 18.395 19.000 -0.040 0.000 0.839 165 A HN 0.655 nan 8.150 nan 0.000 0.443 166 L N 0.903 122.221 121.223 0.158 0.000 2.559 166 L HA -0.044 4.297 4.340 0.002 0.000 0.274 166 L C 1.676 178.610 176.870 0.107 0.000 1.205 166 L CA 0.101 54.993 54.840 0.087 0.000 0.907 166 L CB 0.379 42.381 42.059 -0.095 0.000 1.153 166 L HN 0.666 nan 8.230 nan 0.000 0.490 167 Q N 3.228 123.039 119.800 0.020 0.000 2.049 167 Q HA -0.031 4.310 4.340 0.002 0.000 0.198 167 Q C -0.189 175.846 176.000 0.059 0.000 0.971 167 Q CA 1.045 56.843 55.803 -0.008 0.000 0.833 167 Q CB 0.454 29.114 28.738 -0.131 0.000 0.896 167 Q HN 0.719 nan 8.270 nan 0.000 0.434 168 E N -0.482 119.706 120.200 -0.021 0.000 2.266 168 E HA 0.426 4.777 4.350 0.002 0.000 0.268 168 E C -1.569 174.937 176.600 -0.158 0.000 0.879 168 E CA -0.638 55.795 56.400 0.056 0.000 0.762 168 E CB 1.661 31.416 29.700 0.091 0.000 1.199 168 E HN 0.036 nan 8.360 nan 0.000 0.422 169 F N 1.743 121.717 119.950 0.040 0.000 2.536 169 F HA 0.457 4.985 4.527 0.002 0.000 0.322 169 F C -0.128 175.690 175.800 0.029 0.000 1.144 169 F CA -0.552 57.455 58.000 0.012 0.000 0.924 169 F CB 1.355 40.341 39.000 -0.022 0.000 1.181 169 F HN 0.209 nan 8.300 nan 0.000 0.438 170 M N 4.792 124.479 119.600 0.144 0.000 2.664 170 M HA 0.683 5.164 4.480 0.002 0.000 0.314 170 M C -0.772 175.542 176.300 0.022 0.000 1.200 170 M CA -0.936 54.426 55.300 0.103 0.000 0.916 170 M CB 2.955 35.659 32.600 0.173 0.000 1.717 170 M HN 0.531 nan 8.290 nan 0.000 0.470 171 I N -0.582 119.955 120.570 -0.054 0.000 2.569 171 I HA 0.933 5.104 4.170 0.002 0.000 0.296 171 I C -1.054 174.868 176.117 -0.324 0.000 1.028 171 I CA -0.891 60.327 61.300 -0.137 0.000 1.082 171 I CB 2.037 39.995 38.000 -0.070 0.000 1.264 171 I HN 0.696 nan 8.210 nan 0.000 0.429 172 A N 6.066 128.617 122.820 -0.448 0.000 2.340 172 A HA 0.748 5.069 4.320 0.002 0.000 0.297 172 A C -2.671 174.695 177.584 -0.363 0.000 1.195 172 A CA -1.517 50.108 52.037 -0.687 0.000 0.769 172 A CB 0.784 18.906 19.000 -1.463 0.000 1.163 172 A HN 0.589 nan 8.150 nan 0.000 0.472 173 P HA 0.116 nan 4.420 nan 0.000 0.225 173 P C 1.066 178.376 177.300 0.017 0.000 1.813 173 P CA 0.119 63.147 63.100 -0.121 0.000 1.013 173 P CB -0.246 31.361 31.700 -0.156 0.000 1.961 174 T N -3.076 111.478 114.554 0.000 0.000 3.113 174 T HA -0.017 4.334 4.350 0.002 0.000 0.263 174 T C 1.821 176.649 174.700 0.213 0.000 1.143 174 T CA 0.986 63.166 62.100 0.134 0.000 1.090 174 T CB -0.545 68.369 68.868 0.077 0.000 0.922 174 T HN 0.235 nan 8.240 nan 0.000 0.521 175 G N 0.683 109.555 108.800 0.120 0.000 2.939 175 G HA2 0.509 4.470 3.960 0.002 0.000 0.210 175 G HA3 0.509 4.470 3.960 0.002 0.000 0.210 175 G C 0.626 175.562 174.900 0.061 0.000 1.160 175 G CA 0.030 45.186 45.100 0.093 0.000 0.770 175 G HN 0.800 nan 8.290 nan 0.000 0.543 176 A N 0.173 123.005 122.820 0.020 0.000 2.366 176 A HA 0.584 4.905 4.320 0.002 0.000 0.249 176 A C 1.244 178.765 177.584 -0.106 0.000 1.084 176 A CA -0.130 51.815 52.037 -0.153 0.000 0.794 176 A CB 0.718 19.484 19.000 -0.389 0.000 1.034 176 A HN 0.059 nan 8.150 nan 0.000 0.491 177 K N -0.190 120.109 120.400 -0.169 0.000 2.354 177 K HA 0.127 4.448 4.320 0.002 0.000 0.194 177 K C 0.706 177.224 176.600 -0.138 0.000 1.045 177 K CA 1.286 57.549 56.287 -0.040 0.000 1.026 177 K CB -0.079 32.408 32.500 -0.020 0.000 0.866 177 K HN 0.923 nan 8.250 nan 0.000 0.530 178 T N -3.693 110.597 114.554 -0.440 0.000 2.865 178 T HA 0.374 4.725 4.350 0.002 0.000 0.294 178 T C 0.568 174.783 174.700 -0.808 0.000 1.119 178 T CA -0.834 61.023 62.100 -0.405 0.000 1.007 178 T CB 0.878 69.659 68.868 -0.145 0.000 1.225 178 T HN -0.088 nan 8.240 nan 0.000 0.515 179 F N 1.538 121.195 119.950 -0.488 0.000 2.163 179 F HA 0.218 4.746 4.527 0.002 0.000 0.297 179 F C 2.614 178.278 175.800 -0.226 0.000 1.094 179 F CA 1.759 59.588 58.000 -0.284 0.000 1.290 179 F CB -0.808 38.202 39.000 0.017 0.000 1.017 179 F HN 0.794 nan 8.300 nan 0.000 0.483 180 A N -0.067 122.697 122.820 -0.093 0.000 1.908 180 A HA -0.276 4.045 4.320 0.002 0.000 0.218 180 A C 2.275 179.703 177.584 -0.261 0.000 1.181 180 A CA 2.007 53.964 52.037 -0.133 0.000 0.627 180 A CB -1.042 17.931 19.000 -0.045 0.000 0.818 180 A HN 0.582 nan 8.150 nan 0.000 0.445 181 E N -0.227 119.795 120.200 -0.296 0.000 2.072 181 E HA -0.095 4.256 4.350 0.002 0.000 0.191 181 E C 2.149 178.519 176.600 -0.384 0.000 0.985 181 E CA 0.929 57.152 56.400 -0.296 0.000 0.801 181 E CB -0.234 29.309 29.700 -0.262 0.000 0.750 181 E HN 0.525 nan 8.360 nan 0.000 0.452 182 A N 0.814 123.311 122.820 -0.539 0.000 1.972 182 A HA -0.137 4.184 4.320 0.002 0.000 0.219 182 A C 2.054 179.367 177.584 -0.453 0.000 1.169 182 A CA 0.871 52.616 52.037 -0.486 0.000 0.635 182 A CB -0.390 18.328 19.000 -0.471 0.000 0.810 182 A HN 0.311 nan 8.150 nan 0.000 0.446 183 L N -0.533 120.355 121.223 -0.559 0.000 2.109 183 L HA 0.005 4.346 4.340 0.002 0.000 0.207 183 L C 2.468 179.196 176.870 -0.236 0.000 1.086 183 L CA 1.899 56.487 54.840 -0.420 0.000 0.760 183 L CB -0.578 41.211 42.059 -0.450 0.000 0.910 183 L HN 0.505 nan 8.230 nan 0.000 0.437 184 R N -0.291 120.077 120.500 -0.219 0.000 2.070 184 R HA -0.158 4.183 4.340 0.002 0.000 0.233 184 R C 2.317 178.538 176.300 -0.133 0.000 1.137 184 R CA 1.855 57.878 56.100 -0.129 0.000 0.945 184 R CB -0.369 29.867 30.300 -0.106 0.000 0.845 184 R HN 0.303 nan 8.270 nan 0.000 0.430 185 I N 0.418 120.833 120.570 -0.259 0.000 2.118 185 I HA -0.248 3.923 4.170 0.002 0.000 0.241 185 I C 2.486 178.463 176.117 -0.234 0.000 1.070 185 I CA 1.762 62.798 61.300 -0.441 0.000 1.327 185 I CB -0.880 36.781 38.000 -0.565 0.000 1.034 185 I HN 0.511 nan 8.210 nan 0.000 0.405 186 G N 0.451 109.138 108.800 -0.190 0.000 2.446 186 G HA2 -0.319 3.642 3.960 0.002 0.000 0.217 186 G HA3 -0.319 3.642 3.960 0.002 0.000 0.217 186 G C 1.791 176.681 174.900 -0.017 0.000 1.168 186 G CA 1.219 46.252 45.100 -0.110 0.000 0.771 186 G HN 0.520 nan 8.290 nan 0.000 0.551 187 S N 0.388 116.087 115.700 -0.002 0.000 2.402 187 S HA -0.038 4.433 4.470 0.002 0.000 0.229 187 S C 1.992 176.750 174.600 0.263 0.000 1.021 187 S CA 1.640 59.913 58.200 0.121 0.000 0.974 187 S CB -0.269 63.009 63.200 0.130 0.000 0.800 187 S HN 0.572 nan 8.310 nan 0.000 0.484 188 E N 0.721 121.031 120.200 0.183 0.000 2.072 188 E HA -0.066 4.285 4.350 0.002 0.000 0.191 188 E C 2.154 178.867 176.600 0.190 0.000 0.985 188 E CA 1.324 57.851 56.400 0.211 0.000 0.801 188 E CB -0.320 29.524 29.700 0.240 0.000 0.750 188 E HN 0.417 nan 8.360 nan 0.000 0.452 189 V N 0.747 120.757 119.914 0.159 0.000 2.295 189 V HA -0.280 3.841 4.120 0.002 0.000 0.246 189 V C 2.090 178.228 176.094 0.073 0.000 1.049 189 V CA 1.969 64.339 62.300 0.117 0.000 1.024 189 V CB -0.587 31.288 31.823 0.087 0.000 0.648 189 V HN 0.335 nan 8.190 nan 0.000 0.447 190 Y N 0.945 121.223 120.300 -0.036 0.000 2.165 190 Y HA -0.293 4.258 4.550 0.002 0.000 0.286 190 Y C 2.496 178.302 175.900 -0.156 0.000 1.155 190 Y CA 2.239 60.266 58.100 -0.122 0.000 1.164 190 Y CB -0.468 37.871 38.460 -0.202 0.000 0.978 190 Y HN 0.422 nan 8.280 nan 0.000 0.513 191 H N -0.688 118.363 119.070 -0.032 0.000 2.462 191 H HA -0.083 4.474 4.556 0.002 0.000 0.292 191 H C 2.079 177.330 175.328 -0.128 0.000 1.049 191 H CA 1.313 57.293 56.048 -0.115 0.000 1.334 191 H CB 0.009 29.776 29.762 0.010 0.000 1.404 191 H HN 0.375 nan 8.280 nan 0.000 0.544 192 N N 0.313 119.026 118.700 0.021 0.000 2.109 192 N HA -0.123 4.618 4.740 0.002 0.000 0.188 192 N C 1.983 177.457 175.510 -0.060 0.000 1.034 192 N CA 0.770 53.818 53.050 -0.003 0.000 0.846 192 N CB -0.246 38.251 38.487 0.016 0.000 1.010 192 N HN 0.211 nan 8.380 nan 0.000 0.425 193 L N 2.347 123.510 121.223 -0.100 0.000 2.013 193 L HA -0.182 4.159 4.340 0.002 0.000 0.212 193 L C 2.268 179.037 176.870 -0.168 0.000 1.073 193 L CA 1.853 56.619 54.840 -0.122 0.000 0.753 193 L CB -0.563 41.417 42.059 -0.132 0.000 0.890 193 L HN 0.044 nan 8.230 nan 0.000 0.432 194 K N -1.183 119.039 120.400 -0.297 0.000 2.026 194 K HA -0.202 4.119 4.320 0.002 0.000 0.208 194 K C 2.385 178.919 176.600 -0.110 0.000 1.048 194 K CA 1.579 57.708 56.287 -0.262 0.000 0.929 194 K CB -0.341 31.923 32.500 -0.394 0.000 0.713 194 K HN 0.477 nan 8.250 nan 0.000 0.439 195 S N 0.579 116.232 115.700 -0.079 0.000 2.356 195 S HA -0.110 4.361 4.470 0.002 0.000 0.223 195 S C 1.931 176.521 174.600 -0.018 0.000 1.032 195 S CA 0.989 59.171 58.200 -0.030 0.000 1.005 195 S CB -0.275 62.916 63.200 -0.015 0.000 0.867 195 S HN 0.344 nan 8.310 nan 0.000 0.449 196 L N 0.810 122.023 121.223 -0.017 0.000 2.131 196 L HA -0.104 4.237 4.340 0.002 0.000 0.210 196 L C 2.625 179.523 176.870 0.047 0.000 1.092 196 L CA 1.754 56.597 54.840 0.004 0.000 0.759 196 L CB -1.199 40.864 42.059 0.007 0.000 0.903 196 L HN 0.439 nan 8.230 nan 0.000 0.435 197 T N -0.776 113.812 114.554 0.058 0.000 2.777 197 T HA -0.182 4.169 4.350 0.002 0.000 0.266 197 T C 1.938 176.744 174.700 0.176 0.000 1.040 197 T CA 1.201 63.395 62.100 0.156 0.000 1.141 197 T CB 0.030 68.906 68.868 0.013 0.000 0.868 197 T HN 0.203 nan 8.240 nan 0.000 0.444 198 K N 0.473 120.914 120.400 0.068 0.000 2.155 198 K HA 0.025 4.346 4.320 0.002 0.000 0.203 198 K C 2.347 178.961 176.600 0.023 0.000 1.052 198 K CA 0.784 57.099 56.287 0.046 0.000 0.948 198 K CB 0.045 32.554 32.500 0.016 0.000 0.728 198 K HN -0.029 nan 8.250 nan 0.000 0.448 199 K N 0.823 121.226 120.400 0.006 0.000 1.991 199 K HA -0.081 4.240 4.320 0.002 0.000 0.212 199 K C 1.942 178.503 176.600 -0.065 0.000 1.049 199 K CA 1.597 57.868 56.287 -0.026 0.000 0.932 199 K CB -0.087 32.395 32.500 -0.029 0.000 0.717 199 K HN 0.100 nan 8.250 nan 0.000 0.441 200 R N -1.474 118.961 120.500 -0.110 0.000 2.119 200 R HA -0.013 4.328 4.340 0.002 0.000 0.222 200 R C 1.434 177.483 176.300 -0.418 0.000 1.088 200 R CA 1.206 57.112 56.100 -0.323 0.000 0.984 200 R CB -0.047 29.921 30.300 -0.553 0.000 0.884 200 R HN 0.276 nan 8.270 nan 0.000 0.447 201 Y N -0.352 119.928 120.300 -0.033 0.000 2.500 201 Y HA 0.341 4.892 4.550 0.002 0.000 0.246 201 Y C 0.902 176.786 175.900 -0.027 0.000 1.146 201 Y CA 0.207 58.288 58.100 -0.032 0.000 1.230 201 Y CB 1.280 39.716 38.460 -0.040 0.000 1.214 201 Y HN 0.207 nan 8.280 nan 0.000 0.526 202 G N 0.382 109.232 108.800 0.083 0.000 2.699 202 G HA2 0.016 3.977 3.960 0.002 0.000 0.686 202 G HA3 0.016 3.977 3.960 0.002 0.000 0.686 202 G C 0.776 175.705 174.900 0.048 0.000 1.301 202 G CA -0.462 44.665 45.100 0.046 0.000 0.816 202 G HN 0.437 nan 8.290 nan 0.000 0.595 203 A N 0.356 123.192 122.820 0.027 0.000 1.948 203 A HA 0.016 4.337 4.320 0.002 0.000 0.220 203 A C 2.879 180.474 177.584 0.018 0.000 1.177 203 A CA 3.528 55.577 52.037 0.019 0.000 0.636 203 A CB -0.943 18.065 19.000 0.013 0.000 0.815 203 A HN 2.410 nan 8.150 nan 0.000 0.449 204 S N 0.233 115.945 115.700 0.020 0.000 2.368 204 S HA 0.006 4.477 4.470 0.002 0.000 0.225 204 S C 2.093 176.698 174.600 0.007 0.000 1.030 204 S CA 1.308 59.516 58.200 0.013 0.000 0.999 204 S CB -0.861 62.347 63.200 0.014 0.000 0.844 204 S HN 1.051 nan 8.310 nan 0.000 0.459 205 A N 1.759 124.590 122.820 0.017 0.000 2.076 205 A HA 0.150 4.471 4.320 0.002 0.000 0.220 205 A C 2.259 179.827 177.584 -0.026 0.000 1.160 205 A CA 1.506 53.538 52.037 -0.009 0.000 0.653 205 A CB -1.550 17.477 19.000 0.046 0.000 0.801 205 A HN 0.683 nan 8.150 nan 0.000 0.455 206 G N -0.538 108.258 108.800 -0.006 0.000 2.572 206 G HA2 -0.037 3.924 3.960 0.002 0.000 0.216 206 G HA3 -0.037 3.924 3.960 0.002 0.000 0.216 206 G C 0.658 175.556 174.900 -0.004 0.000 1.133 206 G CA 0.170 45.261 45.100 -0.014 0.000 0.791 206 G HN 0.683 nan 8.290 nan 0.000 0.538 207 N N -0.820 117.883 118.700 0.005 0.000 2.317 207 N HA 0.395 5.136 4.740 0.002 0.000 0.245 207 N C -0.226 175.298 175.510 0.024 0.000 1.294 207 N CA -0.170 52.891 53.050 0.018 0.000 0.924 207 N CB 1.473 39.969 38.487 0.015 0.000 1.186 207 N HN 0.104 nan 8.380 nan 0.000 0.495 208 V N -2.099 117.839 119.914 0.039 0.000 2.919 208 V HA 0.821 4.942 4.120 0.002 0.000 0.316 208 V C 0.567 176.689 176.094 0.047 0.000 1.077 208 V CA -0.714 61.619 62.300 0.055 0.000 0.977 208 V CB 1.133 33.005 31.823 0.081 0.000 1.039 208 V HN 0.659 nan 8.190 nan 0.000 0.441 209 G N 0.964 109.800 108.800 0.060 0.000 2.535 209 G HA2 0.295 4.256 3.960 0.002 0.000 0.282 209 G HA3 0.295 4.256 3.960 0.002 0.000 0.282 209 G C 0.211 175.143 174.900 0.052 0.000 1.350 209 G CA 0.106 45.245 45.100 0.066 0.000 1.039 209 G HN 0.796 nan 8.290 nan 0.000 0.509 210 D N -0.327 120.101 120.400 0.046 0.000 2.221 210 D HA -0.075 4.565 4.640 0.002 0.000 0.204 210 D C 1.751 178.027 176.300 -0.040 0.000 0.982 210 D CA 1.089 55.083 54.000 -0.010 0.000 0.857 210 D CB 0.237 41.005 40.800 -0.054 0.000 0.934 210 D HN 0.598 nan 8.370 nan 0.000 0.475 211 E N -0.823 119.362 120.200 -0.026 0.000 2.465 211 E HA 0.294 4.645 4.350 0.002 0.000 0.195 211 E C 0.960 177.578 176.600 0.031 0.000 1.028 211 E CA 0.087 56.491 56.400 0.006 0.000 0.899 211 E CB 0.793 30.511 29.700 0.031 0.000 1.032 211 E HN 0.207 nan 8.360 nan 0.000 0.468 212 G N 1.270 110.088 108.800 0.030 0.000 2.176 212 G HA2 -0.255 3.706 3.960 0.002 0.000 0.253 212 G HA3 -0.255 3.706 3.960 0.002 0.000 0.253 212 G C 0.510 175.452 174.900 0.070 0.000 0.979 212 G CA -0.144 44.968 45.100 0.020 0.000 0.641 212 G HN 0.462 nan 8.290 nan 0.000 0.530 213 G N -0.526 108.337 108.800 0.104 0.000 2.448 213 G HA2 0.701 4.662 3.960 0.002 0.000 0.285 213 G HA3 0.701 4.662 3.960 0.002 0.000 0.285 213 G C 0.662 175.643 174.900 0.136 0.000 1.176 213 G CA 0.249 45.451 45.100 0.170 0.000 0.852 213 G HN 1.590 nan 8.290 nan 0.000 0.530 214 V N -0.979 119.008 119.914 0.120 0.000 2.963 214 V HA 0.590 4.711 4.120 0.002 0.000 0.306 214 V C 0.647 176.732 176.094 -0.015 0.000 1.077 214 V CA -0.025 62.285 62.300 0.018 0.000 1.124 214 V CB 1.200 32.987 31.823 -0.060 0.000 0.987 214 V HN 1.361 nan 8.190 nan 0.000 0.487 215 A N 4.329 127.123 122.820 -0.044 0.000 3.216 215 A HA 0.692 5.013 4.320 0.002 0.000 0.321 215 A C -2.213 175.297 177.584 -0.124 0.000 1.042 215 A CA -1.326 50.670 52.037 -0.068 0.000 0.838 215 A CB -0.156 18.833 19.000 -0.018 0.000 1.136 215 A HN 0.823 nan 8.150 nan 0.000 0.483 216 P HA 0.065 nan 4.420 nan 0.000 0.269 216 P C -0.294 176.844 177.300 -0.271 0.000 1.215 216 P CA -0.207 62.693 63.100 -0.335 0.000 0.780 216 P CB 0.585 31.847 31.700 -0.730 0.000 0.898 217 N N 2.129 120.712 118.700 -0.195 0.000 2.968 217 N HA 0.162 4.903 4.740 0.002 0.000 0.271 217 N C -0.423 175.013 175.510 -0.123 0.000 1.174 217 N CA -0.039 52.940 53.050 -0.119 0.000 1.096 217 N CB -0.981 37.474 38.487 -0.054 0.000 1.403 217 N HN 0.331 nan 8.380 nan 0.000 0.522 218 I N 1.542 122.003 120.570 -0.182 0.000 2.499 218 I HA 0.096 4.267 4.170 0.002 0.000 0.296 218 I C 1.265 177.333 176.117 -0.082 0.000 0.992 218 I CA -0.482 60.726 61.300 -0.153 0.000 1.297 218 I CB 1.623 39.468 38.000 -0.258 0.000 1.410 218 I HN 0.265 nan 8.210 nan 0.000 0.507 219 Q N 2.483 122.262 119.800 -0.036 0.000 2.390 219 Q HA 0.106 4.447 4.340 0.002 0.000 0.216 219 Q C 0.601 176.599 176.000 -0.003 0.000 0.916 219 Q CA 0.642 56.437 55.803 -0.013 0.000 0.911 219 Q CB 0.425 29.168 28.738 0.009 0.000 1.035 219 Q HN 0.818 nan 8.270 nan 0.000 0.541 220 T N -3.159 111.394 114.554 -0.002 0.000 2.932 220 T HA 0.700 5.051 4.350 0.002 0.000 0.289 220 T C 0.987 175.691 174.700 0.006 0.000 1.039 220 T CA -0.157 61.954 62.100 0.018 0.000 1.024 220 T CB 1.990 70.879 68.868 0.036 0.000 1.090 220 T HN 0.026 nan 8.240 nan 0.000 0.496 221 A N 1.105 123.970 122.820 0.075 0.000 1.883 221 A HA -0.068 4.253 4.320 0.002 0.000 0.217 221 A C 2.054 179.658 177.584 0.033 0.000 1.186 221 A CA 1.955 54.086 52.037 0.156 0.000 0.624 221 A CB -1.157 17.973 19.000 0.216 0.000 0.822 221 A HN 0.937 nan 8.150 nan 0.000 0.444 222 E N -0.329 119.904 120.200 0.054 0.000 2.085 222 E HA -0.199 4.152 4.350 0.002 0.000 0.194 222 E C 1.950 178.568 176.600 0.030 0.000 0.994 222 E CA 1.468 57.917 56.400 0.082 0.000 0.801 222 E CB -0.238 29.563 29.700 0.168 0.000 0.743 222 E HN 0.814 nan 8.360 nan 0.000 0.453 223 E N 0.066 120.270 120.200 0.008 0.000 2.077 223 E HA -0.222 4.129 4.350 0.002 0.000 0.193 223 E C 1.979 178.530 176.600 -0.083 0.000 0.989 223 E CA 1.061 57.463 56.400 0.003 0.000 0.800 223 E CB -0.112 29.598 29.700 0.017 0.000 0.746 223 E HN 0.268 nan 8.360 nan 0.000 0.452 224 A N 0.906 123.589 122.820 -0.228 0.000 1.858 224 A HA -0.184 4.137 4.320 0.002 0.000 0.216 224 A C 2.199 179.578 177.584 -0.342 0.000 1.190 224 A CA 1.448 53.211 52.037 -0.456 0.000 0.617 224 A CB -0.792 17.591 19.000 -1.029 0.000 0.827 224 A HN 0.289 nan 8.150 nan 0.000 0.443 225 L N -0.578 120.459 121.223 -0.310 0.000 2.017 225 L HA -0.190 4.151 4.340 0.002 0.000 0.208 225 L C 2.273 179.041 176.870 -0.171 0.000 1.073 225 L CA 1.478 56.092 54.840 -0.377 0.000 0.745 225 L CB -0.806 40.662 42.059 -0.986 0.000 0.894 225 L HN 0.306 nan 8.230 nan 0.000 0.432 226 D N 0.218 120.603 120.400 -0.024 0.000 2.116 226 D HA -0.224 4.417 4.640 0.002 0.000 0.193 226 D C 2.105 178.441 176.300 0.059 0.000 0.998 226 D CA 1.331 55.408 54.000 0.127 0.000 0.836 226 D CB -0.280 40.597 40.800 0.129 0.000 0.951 226 D HN 0.137 nan 8.370 nan 0.000 0.449 227 L N 0.936 122.167 121.223 0.014 0.000 2.013 227 L HA -0.184 4.157 4.340 0.002 0.000 0.212 227 L C 2.237 179.107 176.870 -0.000 0.000 1.073 227 L CA 1.486 56.335 54.840 0.016 0.000 0.753 227 L CB -0.553 41.508 42.059 0.002 0.000 0.890 227 L HN 0.016 nan 8.230 nan 0.000 0.432 228 I N -1.202 119.349 120.570 -0.030 0.000 2.142 228 I HA -0.268 3.903 4.170 0.002 0.000 0.240 228 I C 2.556 178.689 176.117 0.027 0.000 1.078 228 I CA 1.633 62.926 61.300 -0.012 0.000 1.343 228 I CB -0.604 37.386 38.000 -0.017 0.000 1.046 228 I HN 0.348 nan 8.210 nan 0.000 0.405 229 V N 0.216 120.163 119.914 0.054 0.000 2.594 229 V HA -0.261 3.860 4.120 0.002 0.000 0.253 229 V C 1.872 178.003 176.094 0.062 0.000 1.069 229 V CA 2.206 64.557 62.300 0.085 0.000 1.082 229 V CB -0.627 31.287 31.823 0.152 0.000 0.680 229 V HN 0.354 nan 8.190 nan 0.000 0.469 230 D N 1.100 121.530 120.400 0.051 0.000 2.178 230 D HA -0.066 4.575 4.640 0.002 0.000 0.201 230 D C 2.289 178.604 176.300 0.025 0.000 0.980 230 D CA 1.757 55.778 54.000 0.035 0.000 0.842 230 D CB -0.309 40.507 40.800 0.028 0.000 0.948 230 D HN 0.641 nan 8.370 nan 0.000 0.472 231 A N 0.577 123.411 122.820 0.023 0.000 1.898 231 A HA -0.096 4.225 4.320 0.002 0.000 0.216 231 A C 2.346 179.951 177.584 0.035 0.000 1.181 231 A CA 0.683 52.730 52.037 0.018 0.000 0.620 231 A CB -0.598 18.403 19.000 0.003 0.000 0.819 231 A HN 0.154 nan 8.150 nan 0.000 0.442 232 I N -0.398 120.199 120.570 0.046 0.000 2.142 232 I HA -0.290 3.881 4.170 0.002 0.000 0.240 232 I C 2.488 178.636 176.117 0.053 0.000 1.078 232 I CA 1.709 63.049 61.300 0.067 0.000 1.343 232 I CB -0.241 37.798 38.000 0.065 0.000 1.046 232 I HN 0.261 nan 8.210 nan 0.000 0.405 233 K N 0.714 121.135 120.400 0.036 0.000 2.032 233 K HA -0.190 4.131 4.320 0.002 0.000 0.209 233 K C 2.213 178.808 176.600 -0.008 0.000 1.048 233 K CA 1.684 57.980 56.287 0.016 0.000 0.927 233 K CB -0.349 32.163 32.500 0.020 0.000 0.712 233 K HN 0.342 nan 8.250 nan 0.000 0.441 234 A N 1.113 123.931 122.820 -0.003 0.000 1.972 234 A HA -0.071 4.250 4.320 0.002 0.000 0.219 234 A C 2.229 179.792 177.584 -0.034 0.000 1.169 234 A CA 1.748 53.777 52.037 -0.015 0.000 0.635 234 A CB -0.507 18.491 19.000 -0.004 0.000 0.810 234 A HN 0.344 nan 8.150 nan 0.000 0.446 235 A N -1.863 120.941 122.820 -0.026 0.000 2.169 235 A HA 0.402 4.723 4.320 0.002 0.000 0.212 235 A C 1.783 179.201 177.584 -0.276 0.000 1.153 235 A CA 1.240 53.243 52.037 -0.058 0.000 0.756 235 A CB -0.810 18.248 19.000 0.097 0.000 0.813 235 A HN 1.893 nan 8.150 nan 0.000 0.471 236 G N -1.236 107.431 108.800 -0.221 0.000 2.149 236 G HA2 -0.211 3.749 3.960 0.002 0.000 0.235 236 G HA3 -0.211 3.749 3.960 0.002 0.000 0.235 236 G C 0.156 174.869 174.900 -0.312 0.000 1.018 236 G CA 0.374 45.312 45.100 -0.270 0.000 0.728 236 G HN 0.674 nan 8.290 nan 0.000 0.508 237 H N -0.102 118.967 119.070 -0.001 0.000 2.475 237 H HA 0.238 4.795 4.556 0.002 0.000 0.276 237 H C 0.394 175.723 175.328 0.001 0.000 1.126 237 H CA -0.400 55.645 56.048 -0.004 0.000 1.023 237 H CB 0.404 30.159 29.762 -0.012 0.000 1.669 237 H HN 0.486 nan 8.280 nan 0.000 0.573 238 D N -0.045 120.408 120.400 0.089 0.000 2.493 238 D HA 0.189 4.830 4.640 0.002 0.000 0.240 238 D C 1.454 177.791 176.300 0.062 0.000 1.142 238 D CA 2.187 56.225 54.000 0.063 0.000 0.872 238 D CB 0.539 41.363 40.800 0.039 0.000 1.173 238 D HN 0.580 nan 8.370 nan 0.000 0.467 239 G N 3.138 111.972 108.800 0.056 0.000 2.358 239 G HA2 -0.326 3.635 3.960 0.002 0.000 0.224 239 G HA3 -0.326 3.635 3.960 0.002 0.000 0.224 239 G C 1.235 176.164 174.900 0.048 0.000 1.073 239 G CA 0.195 45.324 45.100 0.049 0.000 0.635 239 G HN 0.534 nan 8.290 nan 0.000 0.509 240 K N 0.259 120.691 120.400 0.053 0.000 2.459 240 K HA 0.341 4.662 4.320 0.002 0.000 0.193 240 K C 0.345 176.944 176.600 -0.001 0.000 1.030 240 K CA 0.918 57.224 56.287 0.031 0.000 1.026 240 K CB 0.722 33.238 32.500 0.027 0.000 0.809 240 K HN 0.376 nan 8.250 nan 0.000 0.504 241 V N 1.601 121.518 119.914 0.005 0.000 2.588 241 V HA 0.269 4.390 4.120 0.002 0.000 0.304 241 V C -0.385 175.695 176.094 -0.023 0.000 1.042 241 V CA -0.979 61.302 62.300 -0.032 0.000 0.877 241 V CB 1.925 33.730 31.823 -0.030 0.000 0.996 241 V HN 0.008 nan 8.190 nan 0.000 0.425 242 K N 3.307 123.660 120.400 -0.078 0.000 2.280 242 K HA 0.792 5.113 4.320 0.002 0.000 0.234 242 K C -1.173 175.369 176.600 -0.096 0.000 1.028 242 K CA -0.784 55.468 56.287 -0.059 0.000 0.882 242 K CB 2.329 34.804 32.500 -0.042 0.000 1.194 242 K HN 0.492 nan 8.250 nan 0.000 0.458 243 I N 0.181 120.734 120.570 -0.028 0.000 2.603 243 I HA 0.490 4.661 4.170 0.002 0.000 0.300 243 I C -0.037 176.103 176.117 0.038 0.000 1.017 243 I CA -0.592 60.706 61.300 -0.005 0.000 1.098 243 I CB 2.205 40.233 38.000 0.046 0.000 1.279 243 I HN 0.644 nan 8.210 nan 0.000 0.437 244 G N 5.319 114.165 108.800 0.077 0.000 2.620 244 G HA2 0.767 4.728 3.960 0.002 0.000 0.301 244 G HA3 0.767 4.728 3.960 0.002 0.000 0.301 244 G C -1.374 173.540 174.900 0.023 0.000 1.347 244 G CA -0.499 44.697 45.100 0.159 0.000 0.971 244 G HN 0.391 nan 8.290 nan 0.000 0.488 245 L N 0.757 121.927 121.223 -0.089 0.000 2.333 245 L HA 0.589 4.929 4.340 0.002 0.000 0.269 245 L C -1.153 175.584 176.870 -0.221 0.000 1.010 245 L CA -1.026 53.664 54.840 -0.250 0.000 0.818 245 L CB 2.614 44.462 42.059 -0.352 0.000 1.306 245 L HN 0.447 nan 8.230 nan 0.000 0.430 246 D N 0.102 120.350 120.400 -0.253 0.000 2.440 246 D HA 0.258 4.899 4.640 0.002 0.000 0.252 246 D C 0.287 176.456 176.300 -0.218 0.000 1.180 246 D CA -0.510 53.380 54.000 -0.184 0.000 0.894 246 D CB 1.387 42.142 40.800 -0.074 0.000 1.111 246 D HN 0.515 nan 8.370 nan 0.000 0.544 247 C N 2.932 122.081 119.300 -0.250 0.000 2.481 247 C HA 0.369 4.830 4.460 0.002 0.000 0.275 247 C C 1.848 176.808 174.990 -0.049 0.000 1.419 247 C CA 0.271 59.202 59.018 -0.144 0.000 1.773 247 C CB -1.461 26.188 27.740 -0.152 0.000 1.862 247 C HN 0.867 nan 8.230 nan 0.000 0.530 248 A N 1.067 123.814 122.820 -0.121 0.000 2.771 248 A HA -0.301 4.020 4.320 0.002 0.000 0.294 248 A C 1.639 179.098 177.584 -0.208 0.000 1.500 248 A CA 1.004 52.980 52.037 -0.102 0.000 0.829 248 A CB -2.014 16.956 19.000 -0.050 0.000 0.998 248 A HN 0.605 nan 8.150 nan 0.000 0.526 249 S N -0.418 115.026 115.700 -0.427 0.000 2.399 249 S HA -0.283 4.188 4.470 0.002 0.000 0.235 249 S C 2.154 176.266 174.600 -0.814 0.000 1.063 249 S CA 1.930 59.497 58.200 -1.054 0.000 1.070 249 S CB -0.345 62.442 63.200 -0.689 0.000 0.904 249 S HN 1.011 nan 8.310 nan 0.000 0.456 250 S N 1.126 116.623 115.700 -0.337 0.000 2.387 250 S HA -0.135 4.336 4.470 0.002 0.000 0.230 250 S C 1.684 176.214 174.600 -0.118 0.000 1.035 250 S CA 0.989 59.096 58.200 -0.155 0.000 1.014 250 S CB -0.371 62.783 63.200 -0.077 0.000 0.836 250 S HN 0.492 nan 8.310 nan 0.000 0.466 251 E N 0.665 120.793 120.200 -0.120 0.000 2.401 251 E HA -0.087 4.264 4.350 0.002 0.000 0.199 251 E C 0.805 177.414 176.600 0.016 0.000 1.023 251 E CA 0.661 57.068 56.400 0.012 0.000 0.859 251 E CB -0.136 29.640 29.700 0.128 0.000 0.780 251 E HN 0.851 nan 8.360 nan 0.000 0.523 252 F N -2.192 117.644 119.950 -0.190 0.000 2.837 252 F HA 0.334 4.862 4.527 0.002 0.000 0.328 252 F C -0.409 175.169 175.800 -0.370 0.000 1.173 252 F CA -1.503 56.160 58.000 -0.563 0.000 1.160 252 F CB -0.442 37.988 39.000 -0.949 0.000 1.115 252 F HN -0.281 nan 8.300 nan 0.000 0.512 253 F N 4.498 124.231 119.950 -0.361 0.000 2.420 253 F HA 0.621 5.149 4.527 0.001 0.000 0.352 253 F C -0.584 174.993 175.800 -0.371 0.000 1.108 253 F CA -0.905 56.830 58.000 -0.441 0.000 1.162 253 F CB 0.739 39.512 39.000 -0.378 0.000 1.118 253 F HN -0.008 nan 8.300 nan 0.000 0.510 254 K N 5.722 125.436 120.400 -1.142 0.000 2.690 254 K HA 0.337 4.658 4.320 0.002 0.000 0.243 254 K C -0.732 175.384 176.600 -0.806 0.000 0.982 254 K CA -0.629 55.170 56.287 -0.813 0.000 0.955 254 K CB 1.115 33.269 32.500 -0.578 0.000 1.185 254 K HN 0.795 nan 8.250 nan 0.000 0.467 255 D N 0.713 120.628 120.400 -0.808 0.000 3.841 255 D HA -0.207 4.434 4.640 0.002 0.000 0.276 255 D C 0.872 176.808 176.300 -0.607 0.000 2.088 255 D CA 2.204 55.913 54.000 -0.485 0.000 1.152 255 D CB -0.399 40.283 40.800 -0.197 0.000 0.944 255 D HN 0.698 nan 8.370 nan 0.000 1.144 256 G N -0.334 108.355 108.800 -0.185 0.000 3.295 256 G HA2 0.274 4.235 3.960 0.002 0.000 0.231 256 G HA3 0.274 4.235 3.960 0.002 0.000 0.231 256 G C -0.285 174.574 174.900 -0.068 0.000 1.277 256 G CA 0.545 45.658 45.100 0.023 0.000 1.013 256 G HN 0.178 nan 8.290 nan 0.000 0.509 257 K N -0.523 119.654 120.400 -0.373 0.000 2.328 257 K HA 0.617 4.938 4.320 0.002 0.000 0.246 257 K C -1.472 174.821 176.600 -0.512 0.000 0.955 257 K CA -0.835 55.307 56.287 -0.241 0.000 0.817 257 K CB 1.676 34.185 32.500 0.015 0.000 1.208 257 K HN 0.058 nan 8.250 nan 0.000 0.432 258 Y N 0.320 120.644 120.300 0.040 0.000 2.328 258 Y HA 0.271 4.822 4.550 0.002 0.000 0.336 258 Y C -0.608 175.206 175.900 -0.144 0.000 0.960 258 Y CA -0.951 57.203 58.100 0.089 0.000 1.134 258 Y CB 1.655 40.282 38.460 0.279 0.000 1.166 258 Y HN 0.525 nan 8.280 nan 0.000 0.464 259 D N 3.941 124.129 120.400 -0.354 0.000 2.454 259 D HA 0.266 4.907 4.640 0.002 0.000 0.225 259 D C 0.041 175.897 176.300 -0.740 0.000 1.081 259 D CA -0.069 53.447 54.000 -0.806 0.000 0.864 259 D CB 0.905 40.781 40.800 -1.541 0.000 1.040 259 D HN 0.608 nan 8.370 nan 0.000 0.517 260 L N 2.481 123.476 121.223 -0.380 0.000 2.307 260 L HA 0.073 4.414 4.340 0.002 0.000 0.211 260 L C 1.438 178.355 176.870 0.080 0.000 1.099 260 L CA 0.520 55.180 54.840 -0.300 0.000 0.816 260 L CB -0.036 41.878 42.059 -0.242 0.000 0.952 260 L HN 0.404 nan 8.230 nan 0.000 0.455 261 D N -0.070 120.431 120.400 0.169 0.000 2.352 261 D HA -0.107 4.534 4.640 0.002 0.000 0.232 261 D C 0.765 177.222 176.300 0.261 0.000 1.055 261 D CA -0.007 54.122 54.000 0.214 0.000 0.891 261 D CB -0.111 40.829 40.800 0.233 0.000 0.897 261 D HN 0.242 nan 8.370 nan 0.000 0.529 262 F N 0.174 120.120 119.950 -0.008 0.000 2.363 262 F HA 0.565 5.093 4.527 0.001 0.000 0.332 262 F C 0.905 176.698 175.800 -0.011 0.000 1.039 262 F CA -1.928 56.076 58.000 0.007 0.000 1.127 262 F CB 0.310 39.296 39.000 -0.023 0.000 1.701 262 F HN -0.098 nan 8.300 nan 0.000 0.532 263 K N -0.153 119.648 120.400 -0.999 0.000 3.366 263 K HA -0.197 4.124 4.320 0.002 0.000 0.285 263 K C -0.815 175.632 176.600 -0.255 0.000 1.356 263 K CA 0.748 56.561 56.287 -0.789 0.000 0.847 263 K CB -1.660 30.371 32.500 -0.781 0.000 1.587 263 K HN 0.880 nan 8.250 nan 0.000 0.504 264 N N 0.370 119.014 118.700 -0.094 0.000 2.752 264 N HA 0.252 4.993 4.740 0.002 0.000 0.260 264 N C -2.300 173.262 175.510 0.087 0.000 1.562 264 N CA -1.688 51.371 53.050 0.015 0.000 0.788 264 N CB 1.117 39.619 38.487 0.025 0.000 1.192 264 N HN -0.152 nan 8.380 nan 0.000 0.503 265 P HA 0.160 nan 4.420 nan 0.000 0.242 265 P C 0.075 177.439 177.300 0.107 0.000 1.197 265 P CA 0.608 63.767 63.100 0.099 0.000 0.765 265 P CB 0.528 32.266 31.700 0.065 0.000 0.936 266 N N -1.768 116.993 118.700 0.102 0.000 2.559 266 N HA 0.027 4.768 4.740 0.002 0.000 0.247 266 N C 0.259 175.825 175.510 0.094 0.000 1.063 266 N CA 0.179 53.279 53.050 0.083 0.000 0.876 266 N CB 0.048 38.564 38.487 0.048 0.000 1.608 266 N HN -0.082 nan 8.380 nan 0.000 0.467 267 S N 1.474 117.237 115.700 0.105 0.000 2.549 267 S HA 0.193 4.664 4.470 0.002 0.000 0.279 267 S C -0.839 173.874 174.600 0.188 0.000 1.321 267 S CA 0.352 58.614 58.200 0.102 0.000 1.054 267 S CB 0.039 63.290 63.200 0.086 0.000 0.899 267 S HN 0.341 nan 8.310 nan 0.000 0.497 268 D N 2.305 122.749 120.400 0.074 0.000 4.156 268 D HA -0.087 4.554 4.640 0.002 0.000 0.219 268 D C -0.069 175.928 176.300 -0.505 0.000 1.422 268 D CA -0.179 53.753 54.000 -0.114 0.000 0.954 268 D CB -0.299 40.475 40.800 -0.044 0.000 0.400 268 D HN 0.526 nan 8.370 nan 0.000 0.168 269 K N 0.981 120.965 120.400 -0.694 0.000 2.678 269 K HA 0.045 4.366 4.320 0.002 0.000 0.194 269 K C 1.251 177.435 176.600 -0.693 0.000 1.031 269 K CA 0.954 56.591 56.287 -1.083 0.000 0.961 269 K CB -0.183 31.861 32.500 -0.760 0.000 0.793 269 K HN 0.142 nan 8.250 nan 0.000 0.492 270 S N -0.542 114.896 115.700 -0.436 0.000 2.733 270 S HA 0.112 4.583 4.470 0.002 0.000 0.247 270 S C 1.299 175.898 174.600 -0.001 0.000 1.043 270 S CA -0.315 57.774 58.200 -0.184 0.000 1.066 270 S CB 0.014 63.149 63.200 -0.108 0.000 1.045 270 S HN 0.314 nan 8.310 nan 0.000 0.586 271 K N 0.969 121.433 120.400 0.107 0.000 2.152 271 K HA -0.069 4.252 4.320 0.002 0.000 0.206 271 K C -0.349 176.453 176.600 0.337 0.000 1.048 271 K CA 0.870 57.301 56.287 0.241 0.000 0.933 271 K CB -0.324 32.383 32.500 0.345 0.000 0.721 271 K HN 0.292 nan 8.250 nan 0.000 0.447 272 W N 2.504 123.809 121.300 0.009 0.000 2.703 272 W HA 0.070 4.731 4.660 0.001 0.000 0.356 272 W C -0.208 176.339 176.519 0.046 0.000 1.361 272 W CA -0.372 56.985 57.345 0.021 0.000 1.322 272 W CB -0.983 28.474 29.460 -0.005 0.000 1.402 272 W HN 0.010 nan 8.180 nan 0.000 0.579 273 L N 3.904 125.299 121.223 0.286 0.000 2.334 273 L HA 0.356 4.697 4.340 0.002 0.000 0.277 273 L C 1.302 178.359 176.870 0.312 0.000 1.075 273 L CA -0.669 54.308 54.840 0.229 0.000 0.804 273 L CB 1.016 43.171 42.059 0.161 0.000 1.174 273 L HN 0.417 nan 8.230 nan 0.000 0.438 274 T N -0.718 113.981 114.554 0.241 0.000 2.788 274 T HA 0.243 4.594 4.350 0.002 0.000 0.280 274 T C 1.269 176.166 174.700 0.328 0.000 0.984 274 T CA -0.024 62.235 62.100 0.266 0.000 0.972 274 T CB 1.504 70.459 68.868 0.145 0.000 1.039 274 T HN 0.671 nan 8.240 nan 0.000 0.530 275 G N 0.981 109.976 108.800 0.325 0.000 2.433 275 G HA2 -0.032 3.929 3.960 0.002 0.000 0.216 275 G HA3 -0.032 3.929 3.960 0.002 0.000 0.216 275 G C -0.730 174.188 174.900 0.030 0.000 1.186 275 G CA 0.639 45.842 45.100 0.172 0.000 0.779 275 G HN 0.684 nan 8.290 nan 0.000 0.543 276 P HA -0.074 nan 4.420 nan 0.000 0.217 276 P C 1.745 179.081 177.300 0.060 0.000 1.150 276 P CA 1.138 64.243 63.100 0.009 0.000 0.832 276 P CB -0.052 31.614 31.700 -0.056 0.000 0.787 277 Q N -0.793 119.038 119.800 0.051 0.000 2.030 277 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 277 Q C 2.167 178.153 176.000 -0.023 0.000 0.986 277 Q CA 1.267 57.093 55.803 0.039 0.000 0.843 277 Q CB -0.868 27.909 28.738 0.066 0.000 0.904 277 Q HN 0.126 nan 8.270 nan 0.000 0.420 278 L N 0.550 121.731 121.223 -0.069 0.000 2.046 278 L HA -0.112 4.229 4.340 0.002 0.000 0.208 278 L C 2.132 178.694 176.870 -0.513 0.000 1.077 278 L CA 2.011 56.643 54.840 -0.347 0.000 0.747 278 L CB -0.897 40.938 42.059 -0.375 0.000 0.896 278 L HN 0.163 nan 8.230 nan 0.000 0.432 279 A N -0.607 122.180 122.820 -0.055 0.000 1.892 279 A HA -0.349 3.972 4.320 0.002 0.000 0.218 279 A C 2.115 179.897 177.584 0.330 0.000 1.188 279 A CA 2.174 54.351 52.037 0.233 0.000 0.631 279 A CB -1.223 18.091 19.000 0.524 0.000 0.822 279 A HN 0.588 nan 8.150 nan 0.000 0.447 280 D N -0.850 119.681 120.400 0.217 0.000 2.116 280 D HA -0.185 4.455 4.640 0.002 0.000 0.193 280 D C 1.791 178.179 176.300 0.147 0.000 0.998 280 D CA 1.577 55.700 54.000 0.205 0.000 0.836 280 D CB -0.165 40.697 40.800 0.104 0.000 0.951 280 D HN 0.302 nan 8.370 nan 0.000 0.449 281 L N -0.374 120.838 121.223 -0.019 0.000 2.046 281 L HA -0.152 4.189 4.340 0.002 0.000 0.208 281 L C 1.687 178.582 176.870 0.042 0.000 1.077 281 L CA 1.626 56.440 54.840 -0.043 0.000 0.747 281 L CB -1.080 40.877 42.059 -0.170 0.000 0.896 281 L HN 0.149 nan 8.230 nan 0.000 0.432 282 Y N -0.449 119.876 120.300 0.041 0.000 2.181 282 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 282 Y C 2.863 178.808 175.900 0.075 0.000 1.146 282 Y CA 1.579 59.676 58.100 -0.005 0.000 1.164 282 Y CB -1.116 37.254 38.460 -0.149 0.000 0.982 282 Y HN 0.368 nan 8.280 nan 0.000 0.515 283 H N -1.030 118.261 119.070 0.369 0.000 2.521 283 H HA -0.050 4.507 4.556 0.002 0.000 0.286 283 H C 2.108 177.535 175.328 0.165 0.000 1.034 283 H CA 1.212 57.409 56.048 0.248 0.000 1.278 283 H CB 0.144 30.032 29.762 0.210 0.000 1.386 283 H HN 0.299 nan 8.280 nan 0.000 0.567 284 S N 0.489 116.337 115.700 0.246 0.000 2.336 284 S HA -0.034 4.437 4.470 0.002 0.000 0.216 284 S C 2.469 177.177 174.600 0.181 0.000 1.032 284 S CA 0.297 58.601 58.200 0.173 0.000 0.973 284 S CB -0.229 63.055 63.200 0.140 0.000 0.888 284 S HN 0.248 nan 8.310 nan 0.000 0.455 285 L N 1.069 122.437 121.223 0.241 0.000 2.043 285 L HA -0.205 4.136 4.340 0.002 0.000 0.212 285 L C 2.599 179.668 176.870 0.332 0.000 1.075 285 L CA 1.375 56.436 54.840 0.368 0.000 0.752 285 L CB -0.672 41.574 42.059 0.313 0.000 0.891 285 L HN 0.353 nan 8.230 nan 0.000 0.432 286 M N -0.326 119.406 119.600 0.219 0.000 2.065 286 M HA -0.212 4.269 4.480 0.002 0.000 0.259 286 M C 2.326 178.693 176.300 0.112 0.000 1.069 286 M CA 1.809 57.200 55.300 0.152 0.000 1.110 286 M CB -0.316 32.344 32.600 0.101 0.000 1.328 286 M HN 0.158 nan 8.290 nan 0.000 0.405 287 K N -0.541 119.917 120.400 0.096 0.000 2.209 287 K HA -0.122 4.199 4.320 0.002 0.000 0.204 287 K C 2.002 178.582 176.600 -0.033 0.000 1.048 287 K CA 0.935 57.246 56.287 0.039 0.000 0.940 287 K CB -0.263 32.264 32.500 0.044 0.000 0.729 287 K HN 0.154 nan 8.250 nan 0.000 0.451 288 R N 0.007 120.441 120.500 -0.111 0.000 2.100 288 R HA 0.099 4.440 4.340 0.002 0.000 0.220 288 R C 0.208 176.152 176.300 -0.594 0.000 1.091 288 R CA 1.042 56.889 56.100 -0.421 0.000 0.986 288 R CB -0.002 29.868 30.300 -0.717 0.000 0.888 288 R HN 0.144 nan 8.270 nan 0.000 0.444 289 Y N -0.690 119.644 120.300 0.056 0.000 2.524 289 Y HA 0.387 4.938 4.550 0.002 0.000 0.344 289 Y C -1.866 174.063 175.900 0.048 0.000 1.012 289 Y CA -3.265 54.868 58.100 0.054 0.000 1.068 289 Y CB 1.204 39.705 38.460 0.069 0.000 1.249 289 Y HN -0.106 nan 8.280 nan 0.000 0.468 290 P HA 0.125 nan 4.420 nan 0.000 0.231 290 P C -0.489 176.881 177.300 0.116 0.000 1.756 290 P CA 0.548 63.724 63.100 0.127 0.000 0.990 290 P CB -0.625 31.135 31.700 0.099 0.000 1.973 291 I N 1.198 121.843 120.570 0.126 0.000 2.371 291 I HA 0.036 4.207 4.170 0.002 0.000 0.290 291 I C 1.660 177.829 176.117 0.087 0.000 1.028 291 I CA -0.354 61.002 61.300 0.093 0.000 1.345 291 I CB 1.670 39.721 38.000 0.084 0.000 1.407 291 I HN -0.032 nan 8.210 nan 0.000 0.501 292 V N 1.440 121.419 119.914 0.108 0.000 3.556 292 V HA 0.315 4.436 4.120 0.002 0.000 0.287 292 V C 0.358 176.573 176.094 0.202 0.000 1.422 292 V CA 0.008 62.412 62.300 0.174 0.000 1.038 292 V CB 0.484 32.461 31.823 0.256 0.000 0.850 292 V HN 0.659 nan 8.190 nan 0.000 0.437 293 S N -0.008 115.777 115.700 0.141 0.000 2.533 293 S HA 0.798 5.269 4.470 0.002 0.000 0.271 293 S C -1.362 173.226 174.600 -0.020 0.000 1.143 293 S CA -0.545 57.705 58.200 0.082 0.000 0.891 293 S CB 1.814 65.079 63.200 0.109 0.000 1.105 293 S HN 0.352 nan 8.310 nan 0.000 0.468 294 I N 3.113 123.631 120.570 -0.086 0.000 2.499 294 I HA 0.464 4.635 4.170 0.002 0.000 0.288 294 I C -0.425 175.569 176.117 -0.205 0.000 1.048 294 I CA -0.486 60.686 61.300 -0.213 0.000 1.062 294 I CB 2.021 39.817 38.000 -0.339 0.000 1.238 294 I HN 0.631 nan 8.210 nan 0.000 0.426 295 E N 5.935 126.000 120.200 -0.225 0.000 2.158 295 E HA 0.226 4.577 4.350 0.002 0.000 0.271 295 E C -1.101 175.367 176.600 -0.220 0.000 0.911 295 E CA -0.433 55.879 56.400 -0.146 0.000 0.767 295 E CB 1.042 30.684 29.700 -0.097 0.000 1.120 295 E HN 0.561 nan 8.360 nan 0.000 0.405 296 D N 4.426 124.737 120.400 -0.148 0.000 2.746 296 D HA -0.121 4.520 4.640 0.002 0.000 0.241 296 D C -1.943 173.918 176.300 -0.732 0.000 1.140 296 D CA 0.422 54.277 54.000 -0.243 0.000 0.707 296 D CB -0.445 40.321 40.800 -0.057 0.000 1.034 296 D HN 0.457 nan 8.370 nan 0.000 0.423 297 P HA -0.056 nan 4.420 nan 0.000 0.223 297 P C 0.195 176.329 177.300 -1.944 0.000 1.151 297 P CA 1.011 63.182 63.100 -1.549 0.000 0.787 297 P CB 0.226 30.814 31.700 -1.853 0.000 0.788 298 F N -0.839 118.439 119.950 -1.120 0.000 2.613 298 F HA 0.622 5.150 4.527 0.001 0.000 0.314 298 F C 0.490 176.117 175.800 -0.288 0.000 1.075 298 F CA -1.915 55.603 58.000 -0.803 0.000 0.945 298 F CB 0.467 38.920 39.000 -0.911 0.000 1.310 298 F HN -0.248 nan 8.300 nan 0.000 0.467 299 A N 0.657 123.500 122.820 0.037 0.000 2.406 299 A HA 0.205 4.526 4.320 0.002 0.000 0.243 299 A C 1.359 178.941 177.584 -0.003 0.000 1.082 299 A CA -0.127 51.825 52.037 -0.143 0.000 0.786 299 A CB -0.036 18.574 19.000 -0.649 0.000 1.029 299 A HN 0.988 nan 8.150 nan 0.000 0.495 300 E N -0.186 119.974 120.200 -0.067 0.000 2.197 300 E HA -0.241 4.110 4.350 0.002 0.000 0.205 300 E C 0.095 176.519 176.600 -0.293 0.000 1.029 300 E CA 2.059 58.395 56.400 -0.106 0.000 0.828 300 E CB 0.084 29.783 29.700 -0.002 0.000 0.737 300 E HN 0.675 nan 8.360 nan 0.000 0.464 301 D N -0.883 119.356 120.400 -0.268 0.000 2.540 301 D HA -0.005 4.636 4.640 0.002 0.000 0.229 301 D C -0.442 175.716 176.300 -0.237 0.000 1.250 301 D CA 0.028 53.884 54.000 -0.240 0.000 0.817 301 D CB 0.461 41.327 40.800 0.111 0.000 1.060 301 D HN -0.019 nan 8.370 nan 0.000 0.508 302 D N -0.135 120.100 120.400 -0.276 0.000 2.943 302 D HA 0.044 4.685 4.640 0.002 0.000 0.249 302 D C 1.027 177.393 176.300 0.110 0.000 1.231 302 D CA -0.513 53.442 54.000 -0.075 0.000 0.979 302 D CB -0.320 40.354 40.800 -0.210 0.000 1.053 302 D HN 0.036 nan 8.370 nan 0.000 0.504 303 W N 0.880 122.264 121.300 0.140 0.000 2.304 303 W HA -0.248 4.413 4.660 0.001 0.000 0.315 303 W C 1.985 178.612 176.519 0.180 0.000 1.233 303 W CA 1.343 58.758 57.345 0.117 0.000 1.261 303 W CB -0.091 29.385 29.460 0.026 0.000 1.150 303 W HN 0.314 nan 8.180 nan 0.000 0.494 304 E N -0.005 120.398 120.200 0.338 0.000 2.077 304 E HA -0.163 4.187 4.350 0.002 0.000 0.193 304 E C 2.244 178.947 176.600 0.173 0.000 0.989 304 E CA 1.565 58.106 56.400 0.235 0.000 0.800 304 E CB -1.146 28.653 29.700 0.165 0.000 0.746 304 E HN 0.214 nan 8.360 nan 0.000 0.452 305 A N 0.676 123.513 122.820 0.030 0.000 1.948 305 A HA -0.192 4.129 4.320 0.002 0.000 0.220 305 A C 1.797 179.236 177.584 -0.241 0.000 1.177 305 A CA 1.533 53.372 52.037 -0.331 0.000 0.636 305 A CB -1.067 17.441 19.000 -0.819 0.000 0.815 305 A HN 0.380 nan 8.150 nan 0.000 0.449 306 W N 0.544 121.821 121.300 -0.039 0.000 2.353 306 W HA -0.142 4.519 4.660 0.001 0.000 0.319 306 W C 2.925 179.625 176.519 0.301 0.000 1.207 306 W CA 1.852 59.332 57.345 0.225 0.000 1.291 306 W CB -0.922 28.632 29.460 0.157 0.000 1.159 306 W HN 0.276 nan 8.180 nan 0.000 0.478 307 S N -1.094 114.895 115.700 0.482 0.000 2.365 307 S HA -0.336 4.135 4.470 0.002 0.000 0.225 307 S C 1.718 176.519 174.600 0.335 0.000 1.039 307 S CA 1.713 60.151 58.200 0.395 0.000 1.033 307 S CB -1.165 62.218 63.200 0.304 0.000 0.887 307 S HN 0.401 nan 8.310 nan 0.000 0.447 308 H N 0.419 119.634 119.070 0.241 0.000 2.265 308 H HA -0.181 4.376 4.556 0.002 0.000 0.295 308 H C 2.139 177.626 175.328 0.265 0.000 1.084 308 H CA 2.117 58.276 56.048 0.186 0.000 1.261 308 H CB -0.562 29.258 29.762 0.096 0.000 1.360 308 H HN 0.433 nan 8.280 nan 0.000 0.487 309 F N 0.794 120.719 119.950 -0.042 0.000 2.102 309 F HA -0.188 4.340 4.527 0.002 0.000 0.298 309 F C 2.569 178.402 175.800 0.055 0.000 1.105 309 F CA 1.555 59.593 58.000 0.063 0.000 1.239 309 F CB -1.056 38.168 39.000 0.373 0.000 0.991 309 F HN 0.167 nan 8.300 nan 0.000 0.474 310 F N 1.897 121.941 119.950 0.156 0.000 2.147 310 F HA -0.282 4.246 4.527 0.002 0.000 0.301 310 F C 2.163 177.910 175.800 -0.088 0.000 1.084 310 F CA 2.181 60.195 58.000 0.023 0.000 1.268 310 F CB -0.583 38.509 39.000 0.153 0.000 1.009 310 F HN -0.015 nan 8.300 nan 0.000 0.486 311 K N -0.905 119.380 120.400 -0.191 0.000 2.152 311 K HA -0.156 4.165 4.320 0.002 0.000 0.206 311 K C 1.847 178.249 176.600 -0.331 0.000 1.048 311 K CA 1.914 58.060 56.287 -0.235 0.000 0.933 311 K CB -0.771 31.663 32.500 -0.110 0.000 0.721 311 K HN 0.494 nan 8.250 nan 0.000 0.447 312 T N -2.470 111.873 114.554 -0.352 0.000 2.990 312 T HA 0.320 4.671 4.350 0.002 0.000 0.250 312 T C 2.098 176.631 174.700 -0.278 0.000 1.041 312 T CA 0.218 62.157 62.100 -0.269 0.000 1.010 312 T CB 0.293 69.037 68.868 -0.206 0.000 1.003 312 T HN 0.126 nan 8.240 nan 0.000 0.499 313 A N 2.098 124.590 122.820 -0.546 0.000 1.873 313 A HA 0.335 4.656 4.320 0.002 0.000 0.218 313 A C 2.376 179.750 177.584 -0.351 0.000 1.193 313 A CA 1.709 53.379 52.037 -0.612 0.000 0.629 313 A CB -1.677 16.735 19.000 -0.980 0.000 0.826 313 A HN 1.597 nan 8.150 nan 0.000 0.447 314 G N -1.343 107.248 108.800 -0.349 0.000 2.225 314 G HA2 -0.190 3.771 3.960 0.002 0.000 0.267 314 G HA3 -0.190 3.771 3.960 0.002 0.000 0.267 314 G C 0.119 174.908 174.900 -0.185 0.000 1.024 314 G CA 0.990 45.944 45.100 -0.242 0.000 0.784 314 G HN 1.698 nan 8.290 nan 0.000 0.507 315 I N -4.602 115.851 120.570 -0.195 0.000 3.174 315 I HA 0.746 4.916 4.170 0.002 0.000 0.313 315 I C -0.096 175.952 176.117 -0.116 0.000 1.155 315 I CA -1.695 59.534 61.300 -0.119 0.000 0.977 315 I CB 1.514 39.478 38.000 -0.061 0.000 1.248 315 I HN 0.116 nan 8.210 nan 0.000 0.453 316 Q N 2.136 121.901 119.800 -0.059 0.000 2.352 316 Q HA 0.391 4.732 4.340 0.002 0.000 0.260 316 Q C -1.303 174.704 176.000 0.013 0.000 0.976 316 Q CA -0.191 55.584 55.803 -0.047 0.000 0.881 316 Q CB 0.826 29.610 28.738 0.076 0.000 1.235 316 Q HN 0.614 nan 8.270 nan 0.000 0.419 317 I N 5.163 125.757 120.570 0.040 0.000 2.448 317 I HA 0.237 4.408 4.170 0.002 0.000 0.281 317 I C -0.599 175.533 176.117 0.024 0.000 1.027 317 I CA -0.657 60.695 61.300 0.087 0.000 1.111 317 I CB 1.247 39.412 38.000 0.275 0.000 1.236 317 I HN 0.406 nan 8.210 nan 0.000 0.452 318 V N 4.940 124.870 119.914 0.026 0.000 2.509 318 V HA 0.650 4.771 4.120 0.002 0.000 0.284 318 V C 0.695 176.872 176.094 0.138 0.000 1.047 318 V CA -0.623 61.683 62.300 0.009 0.000 0.952 318 V CB 1.496 33.296 31.823 -0.039 0.000 0.988 318 V HN 0.831 nan 8.190 nan 0.000 0.469 319 A N 2.606 125.454 122.820 0.047 0.000 2.288 319 A HA 0.656 4.977 4.320 0.002 0.000 0.320 319 A C 0.188 177.788 177.584 0.027 0.000 1.217 319 A CA -0.280 51.758 52.037 0.001 0.000 0.840 319 A CB 1.101 19.987 19.000 -0.190 0.000 1.179 319 A HN 0.877 nan 8.150 nan 0.000 0.504 320 D N 0.847 121.274 120.400 0.046 0.000 3.203 320 D HA -0.003 4.638 4.640 0.002 0.000 0.249 320 D C 0.530 176.841 176.300 0.019 0.000 1.522 320 D CA 0.599 54.621 54.000 0.036 0.000 1.248 320 D CB 0.209 41.035 40.800 0.044 0.000 1.126 320 D HN 0.361 nan 8.370 nan 0.000 0.326 321 D N 0.260 120.677 120.400 0.028 0.000 2.234 321 D HA -0.032 4.609 4.640 0.002 0.000 0.205 321 D C 2.020 178.308 176.300 -0.021 0.000 0.962 321 D CA 0.214 54.227 54.000 0.023 0.000 0.855 321 D CB 0.095 40.910 40.800 0.026 0.000 0.951 321 D HN 0.174 nan 8.370 nan 0.000 0.500 322 L N 0.615 121.755 121.223 -0.137 0.000 2.056 322 L HA -0.107 4.234 4.340 0.002 0.000 0.207 322 L C 2.092 178.804 176.870 -0.264 0.000 1.078 322 L CA 1.946 56.535 54.840 -0.418 0.000 0.749 322 L CB -0.576 40.866 42.059 -1.029 0.000 0.901 322 L HN 0.120 nan 8.230 nan 0.000 0.433 323 T N -4.492 109.978 114.554 -0.140 0.000 2.969 323 T HA 0.099 4.450 4.350 0.002 0.000 0.250 323 T C 0.967 175.664 174.700 -0.006 0.000 1.021 323 T CA 0.436 62.514 62.100 -0.037 0.000 1.003 323 T CB -0.492 68.386 68.868 0.017 0.000 1.040 323 T HN 0.686 nan 8.240 nan 0.000 0.492 324 V N 1.385 121.304 119.914 0.008 0.000 5.482 324 V HA -0.254 3.867 4.120 0.002 0.000 0.262 324 V C 0.360 176.461 176.094 0.012 0.000 0.664 324 V CA 1.028 63.342 62.300 0.024 0.000 0.609 324 V CB -3.357 28.499 31.823 0.054 0.000 0.306 324 V HN 0.868 nan 8.190 nan 0.000 0.731 325 T N -0.887 113.670 114.554 0.006 0.000 3.799 325 T HA -0.282 4.069 4.350 0.002 0.000 0.358 325 T C 0.227 174.913 174.700 -0.024 0.000 0.759 325 T CA 1.626 63.721 62.100 -0.009 0.000 1.869 325 T CB -1.637 67.231 68.868 -0.001 0.000 1.837 325 T HN 1.495 nan 8.240 nan 0.000 0.762 326 N N 0.844 119.527 118.700 -0.029 0.000 2.479 326 N HA 0.311 5.052 4.740 0.002 0.000 0.261 326 N C -1.693 173.778 175.510 -0.066 0.000 0.979 326 N CA -2.506 50.520 53.050 -0.039 0.000 0.930 326 N CB 2.011 40.482 38.487 -0.026 0.000 1.172 326 N HN -0.097 nan 8.380 nan 0.000 0.499 327 P HA -0.210 nan 4.420 nan 0.000 0.217 327 P C 1.136 178.371 177.300 -0.108 0.000 1.148 327 P CA 1.176 64.211 63.100 -0.108 0.000 0.834 327 P CB 0.475 32.117 31.700 -0.098 0.000 0.783 328 K N 0.074 120.422 120.400 -0.086 0.000 2.155 328 K HA -0.065 4.256 4.320 0.002 0.000 0.203 328 K C 2.045 178.591 176.600 -0.091 0.000 1.052 328 K CA 1.009 57.242 56.287 -0.089 0.000 0.948 328 K CB -0.077 32.378 32.500 -0.074 0.000 0.728 328 K HN 0.068 nan 8.250 nan 0.000 0.448 329 R N 0.079 120.540 120.500 -0.065 0.000 2.127 329 R HA 0.127 4.468 4.340 0.002 0.000 0.217 329 R C 2.415 178.721 176.300 0.010 0.000 1.074 329 R CA 0.506 56.596 56.100 -0.015 0.000 0.991 329 R CB -0.079 30.221 30.300 0.001 0.000 0.895 329 R HN 0.193 nan 8.270 nan 0.000 0.450 330 I N 0.803 121.336 120.570 -0.062 0.000 2.179 330 I HA -0.249 3.922 4.170 0.002 0.000 0.242 330 I C 2.584 178.588 176.117 -0.187 0.000 1.088 330 I CA 1.273 62.489 61.300 -0.140 0.000 1.357 330 I CB -0.443 37.404 38.000 -0.256 0.000 1.051 330 I HN 0.125 nan 8.210 nan 0.000 0.409 331 A N 0.466 123.180 122.820 -0.177 0.000 1.940 331 A HA -0.221 4.100 4.320 0.002 0.000 0.219 331 A C 2.358 179.850 177.584 -0.154 0.000 1.176 331 A CA 2.525 54.456 52.037 -0.177 0.000 0.631 331 A CB -1.073 17.837 19.000 -0.151 0.000 0.814 331 A HN 0.427 nan 8.150 nan 0.000 0.446 332 T N 0.075 114.530 114.554 -0.165 0.000 2.777 332 T HA 0.068 4.419 4.350 0.002 0.000 0.266 332 T C 2.238 176.826 174.700 -0.186 0.000 1.040 332 T CA 1.377 63.310 62.100 -0.278 0.000 1.141 332 T CB -0.401 68.155 68.868 -0.520 0.000 0.868 332 T HN 0.597 nan 8.240 nan 0.000 0.444 333 A N 1.213 124.076 122.820 0.072 0.000 1.877 333 A HA 0.000 4.321 4.320 0.002 0.000 0.216 333 A C 2.263 179.987 177.584 0.235 0.000 1.186 333 A CA 1.166 53.400 52.037 0.328 0.000 0.620 333 A CB -0.832 18.412 19.000 0.407 0.000 0.822 333 A HN 0.469 nan 8.150 nan 0.000 0.443 334 I N -0.348 120.293 120.570 0.117 0.000 2.208 334 I HA -0.282 3.889 4.170 0.002 0.000 0.245 334 I C 2.581 178.730 176.117 0.054 0.000 1.097 334 I CA 1.894 63.251 61.300 0.094 0.000 1.363 334 I CB -0.169 37.728 38.000 -0.171 0.000 1.051 334 I HN 0.533 nan 8.210 nan 0.000 0.413 335 E N 1.238 121.428 120.200 -0.016 0.000 2.046 335 E HA -0.216 4.135 4.350 0.002 0.000 0.190 335 E C 1.909 178.505 176.600 -0.005 0.000 0.982 335 E CA 1.059 57.439 56.400 -0.033 0.000 0.800 335 E CB 0.090 29.737 29.700 -0.089 0.000 0.756 335 E HN 0.432 nan 8.360 nan 0.000 0.449 336 K N 0.461 120.856 120.400 -0.007 0.000 2.504 336 K HA -0.069 4.252 4.320 0.002 0.000 0.195 336 K C 0.385 177.052 176.600 0.112 0.000 1.036 336 K CA 0.298 56.616 56.287 0.051 0.000 0.984 336 K CB 0.076 32.618 32.500 0.069 0.000 0.788 336 K HN -0.091 nan 8.250 nan 0.000 0.488 337 K N -0.238 120.211 120.400 0.082 0.000 3.244 337 K HA -0.216 4.105 4.320 0.002 0.000 0.270 337 K C 0.243 176.777 176.600 -0.110 0.000 1.016 337 K CA 0.614 56.901 56.287 0.000 0.000 0.754 337 K CB -1.674 30.886 32.500 0.099 0.000 1.326 337 K HN 0.335 nan 8.250 nan 0.000 0.465 338 A N -0.739 122.037 122.820 -0.073 0.000 2.044 338 A HA 0.609 4.930 4.320 0.002 0.000 0.213 338 A C 0.919 178.430 177.584 -0.120 0.000 1.169 338 A CA 1.222 53.279 52.037 0.033 0.000 0.724 338 A CB 0.280 19.355 19.000 0.124 0.000 0.840 338 A HN 0.833 nan 8.150 nan 0.000 0.463 339 A N -0.674 121.814 122.820 -0.554 0.000 2.533 339 A HA 0.612 4.933 4.320 0.002 0.000 0.293 339 A C -0.757 176.098 177.584 -1.215 0.000 1.228 339 A CA 0.308 51.953 52.037 -0.653 0.000 0.689 339 A CB 0.666 19.326 19.000 -0.566 0.000 1.303 339 A HN 0.275 nan 8.150 nan 0.000 0.444 340 D N -1.855 117.865 120.400 -1.134 0.000 2.530 340 D HA 0.451 5.092 4.640 0.002 0.000 0.290 340 D C -0.193 175.653 176.300 -0.756 0.000 1.398 340 D CA 0.881 54.212 54.000 -1.114 0.000 0.848 340 D CB 0.152 40.844 40.800 -0.180 0.000 1.279 340 D HN 1.136 nan 8.370 nan 0.000 0.483 341 A N 0.428 122.757 122.820 -0.819 0.000 2.455 341 A HA 0.645 4.966 4.320 0.002 0.000 0.300 341 A C -1.842 175.676 177.584 -0.110 0.000 1.040 341 A CA -0.857 51.060 52.037 -0.200 0.000 0.697 341 A CB 1.675 20.664 19.000 -0.017 0.000 1.265 341 A HN 0.170 nan 8.150 nan 0.000 0.407 342 L N 2.082 123.433 121.223 0.213 0.000 2.307 342 L HA 0.720 5.060 4.340 0.002 0.000 0.284 342 L C -0.988 175.926 176.870 0.074 0.000 1.023 342 L CA -0.644 54.331 54.840 0.225 0.000 0.810 342 L CB 1.401 43.606 42.059 0.243 0.000 1.231 342 L HN 0.663 nan 8.230 nan 0.000 0.423 343 L N 5.859 127.113 121.223 0.051 0.000 2.295 343 L HA 0.379 4.720 4.340 0.002 0.000 0.288 343 L C -0.628 176.261 176.870 0.032 0.000 1.079 343 L CA 0.292 55.148 54.840 0.027 0.000 0.830 343 L CB 0.605 42.678 42.059 0.024 0.000 1.200 343 L HN 0.688 nan 8.230 nan 0.000 0.438 344 L N 6.229 127.468 121.223 0.027 0.000 2.281 344 L HA 0.382 4.723 4.340 0.002 0.000 0.285 344 L C -0.529 176.368 176.870 0.045 0.000 1.074 344 L CA -0.191 54.664 54.840 0.025 0.000 0.817 344 L CB 0.092 42.158 42.059 0.013 0.000 1.168 344 L HN 0.625 nan 8.230 nan 0.000 0.434 345 K N 4.523 124.946 120.400 0.039 0.000 2.664 345 K HA 0.145 4.466 4.320 0.002 0.000 0.234 345 K C 0.777 177.393 176.600 0.028 0.000 0.980 345 K CA -0.383 55.930 56.287 0.043 0.000 0.996 345 K CB 1.780 34.303 32.500 0.037 0.000 1.190 345 K HN 0.571 nan 8.250 nan 0.000 0.479 346 V N -0.055 119.879 119.914 0.033 0.000 2.660 346 V HA -0.291 3.830 4.120 0.002 0.000 0.257 346 V C 1.490 177.574 176.094 -0.015 0.000 1.088 346 V CA 2.174 64.479 62.300 0.008 0.000 1.106 346 V CB -0.496 31.332 31.823 0.008 0.000 0.686 346 V HN 0.845 nan 8.190 nan 0.000 0.481 347 N N -0.058 118.636 118.700 -0.011 0.000 2.299 347 N HA -0.034 4.707 4.740 0.002 0.000 0.187 347 N C 1.657 177.161 175.510 -0.011 0.000 1.099 347 N CA 1.017 54.054 53.050 -0.022 0.000 0.867 347 N CB -0.106 38.363 38.487 -0.029 0.000 0.974 347 N HN 0.682 nan 8.380 nan 0.000 0.477 348 Q N -0.263 119.537 119.800 -0.001 0.000 2.172 348 Q HA 0.075 4.416 4.340 0.002 0.000 0.200 348 Q C 1.380 177.382 176.000 0.003 0.000 0.964 348 Q CA 1.031 56.837 55.803 0.006 0.000 0.855 348 Q CB 0.208 28.954 28.738 0.014 0.000 0.918 348 Q HN 0.352 nan 8.270 nan 0.000 0.444 349 I N -1.985 118.583 120.570 -0.004 0.000 2.947 349 I HA 0.183 4.354 4.170 0.002 0.000 0.263 349 I C 1.226 177.335 176.117 -0.014 0.000 1.130 349 I CA 1.590 62.885 61.300 -0.009 0.000 1.448 349 I CB 0.730 38.723 38.000 -0.012 0.000 1.222 349 I HN 0.220 nan 8.210 nan 0.000 0.453 350 G N -0.024 108.763 108.800 -0.021 0.000 2.255 350 G HA2 -0.156 3.805 3.960 0.002 0.000 0.196 350 G HA3 -0.156 3.805 3.960 0.002 0.000 0.196 350 G C 0.502 175.382 174.900 -0.033 0.000 0.998 350 G CA 0.252 45.335 45.100 -0.029 0.000 0.656 350 G HN 0.750 nan 8.290 nan 0.000 0.490 351 T N -2.081 112.458 114.554 -0.026 0.000 2.903 351 T HA 0.655 5.006 4.350 0.002 0.000 0.299 351 T C 0.939 175.628 174.700 -0.020 0.000 1.093 351 T CA 0.035 62.121 62.100 -0.022 0.000 1.002 351 T CB 2.120 70.988 68.868 -0.000 0.000 1.127 351 T HN 0.790 nan 8.240 nan 0.000 0.488 352 L N 2.237 123.447 121.223 -0.022 0.000 2.012 352 L HA -0.003 4.338 4.340 0.002 0.000 0.210 352 L C 2.652 179.535 176.870 0.021 0.000 1.073 352 L CA 2.172 57.017 54.840 0.008 0.000 0.748 352 L CB -1.261 40.807 42.059 0.016 0.000 0.891 352 L HN 0.886 nan 8.230 nan 0.000 0.431 353 S N -0.452 115.259 115.700 0.019 0.000 2.370 353 S HA -0.229 4.242 4.470 0.002 0.000 0.226 353 S C 1.729 176.329 174.600 0.001 0.000 1.033 353 S CA 1.679 59.888 58.200 0.014 0.000 1.011 353 S CB -0.404 62.807 63.200 0.018 0.000 0.852 353 S HN 0.579 nan 8.310 nan 0.000 0.457 354 E N 0.961 121.158 120.200 -0.004 0.000 2.204 354 E HA -0.034 4.317 4.350 0.002 0.000 0.194 354 E C 2.117 178.704 176.600 -0.021 0.000 0.989 354 E CA 1.044 57.434 56.400 -0.016 0.000 0.824 354 E CB -0.110 29.580 29.700 -0.017 0.000 0.756 354 E HN 0.340 nan 8.360 nan 0.000 0.477 355 S N 0.737 116.431 115.700 -0.009 0.000 2.387 355 S HA -0.045 4.426 4.470 0.002 0.000 0.226 355 S C 2.003 176.596 174.600 -0.012 0.000 1.026 355 S CA 0.597 58.793 58.200 -0.006 0.000 0.972 355 S CB -0.043 63.168 63.200 0.019 0.000 0.814 355 S HN 0.184 nan 8.310 nan 0.000 0.477 356 I N 1.524 122.095 120.570 0.002 0.000 2.252 356 I HA -0.153 4.018 4.170 0.002 0.000 0.245 356 I C 2.404 178.502 176.117 -0.032 0.000 1.102 356 I CA 1.090 62.390 61.300 -0.000 0.000 1.385 356 I CB -0.208 37.804 38.000 0.019 0.000 1.064 356 I HN 0.165 nan 8.210 nan 0.000 0.414 357 K N 1.842 122.220 120.400 -0.037 0.000 2.057 357 K HA -0.122 4.199 4.320 0.002 0.000 0.207 357 K C 2.088 178.630 176.600 -0.097 0.000 1.049 357 K CA 1.696 57.950 56.287 -0.056 0.000 0.931 357 K CB -0.376 32.096 32.500 -0.047 0.000 0.714 357 K HN 0.236 nan 8.250 nan 0.000 0.440 358 A N 0.913 123.673 122.820 -0.099 0.000 1.865 358 A HA -0.134 4.187 4.320 0.002 0.000 0.217 358 A C 2.469 179.927 177.584 -0.209 0.000 1.191 358 A CA 2.412 54.365 52.037 -0.139 0.000 0.623 358 A CB -1.416 17.524 19.000 -0.100 0.000 0.826 358 A HN 0.492 nan 8.150 nan 0.000 0.444 359 A N -0.818 121.873 122.820 -0.215 0.000 1.883 359 A HA -0.270 4.051 4.320 0.002 0.000 0.217 359 A C 2.126 179.429 177.584 -0.468 0.000 1.186 359 A CA 1.863 53.648 52.037 -0.420 0.000 0.624 359 A CB -0.717 18.089 19.000 -0.323 0.000 0.822 359 A HN 0.686 nan 8.150 nan 0.000 0.444 360 Q N -0.689 119.010 119.800 -0.168 0.000 2.170 360 Q HA -0.183 4.158 4.340 0.002 0.000 0.203 360 Q C 1.348 177.296 176.000 -0.086 0.000 0.976 360 Q CA 1.399 57.186 55.803 -0.026 0.000 0.858 360 Q CB -0.217 28.527 28.738 0.011 0.000 0.907 360 Q HN 0.621 nan 8.270 nan 0.000 0.433 361 D N -0.230 120.067 120.400 -0.172 0.000 2.149 361 D HA -0.058 4.583 4.640 0.002 0.000 0.201 361 D C 1.921 178.017 176.300 -0.341 0.000 0.972 361 D CA 0.906 54.773 54.000 -0.221 0.000 0.835 361 D CB -0.039 40.624 40.800 -0.229 0.000 0.966 361 D HN 0.045 nan 8.370 nan 0.000 0.476 362 S N 0.447 115.899 115.700 -0.413 0.000 2.345 362 S HA -0.089 4.382 4.470 0.002 0.000 0.220 362 S C 1.777 176.265 174.600 -0.187 0.000 1.031 362 S CA 0.555 58.454 58.200 -0.501 0.000 0.996 362 S CB -0.393 62.597 63.200 -0.349 0.000 0.882 362 S HN 0.135 nan 8.310 nan 0.000 0.445 363 F N 2.246 122.163 119.950 -0.055 0.000 2.161 363 F HA -0.050 4.478 4.527 0.002 0.000 0.300 363 F C 2.601 178.370 175.800 -0.052 0.000 1.089 363 F CA 0.223 58.214 58.000 -0.015 0.000 1.282 363 F CB -1.303 37.686 39.000 -0.019 0.000 1.010 363 F HN 0.186 nan 8.300 nan 0.000 0.485 364 A N -0.062 122.811 122.820 0.088 0.000 1.902 364 A HA -0.005 4.316 4.320 0.002 0.000 0.217 364 A C 2.335 179.905 177.584 -0.022 0.000 1.181 364 A CA 1.676 53.718 52.037 0.009 0.000 0.623 364 A CB -1.213 17.765 19.000 -0.036 0.000 0.818 364 A HN 0.266 nan 8.150 nan 0.000 0.443 365 A N -1.894 120.867 122.820 -0.098 0.000 2.235 365 A HA 0.400 4.721 4.320 0.002 0.000 0.208 365 A C 1.698 179.353 177.584 0.118 0.000 1.172 365 A CA 1.249 53.230 52.037 -0.093 0.000 0.786 365 A CB -0.941 17.809 19.000 -0.415 0.000 0.804 365 A HN 1.955 nan 8.150 nan 0.000 0.479 366 G N -3.082 105.826 108.800 0.181 0.000 2.130 366 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 366 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 366 G C -0.306 174.944 174.900 0.584 0.000 0.999 366 G CA 0.022 45.283 45.100 0.269 0.000 0.686 366 G HN 0.332 nan 8.290 nan 0.000 0.515 367 W N 0.122 121.551 121.300 0.216 0.000 2.497 367 W HA 0.723 5.383 4.660 0.001 0.000 0.359 367 W C 0.885 177.467 176.519 0.104 0.000 1.131 367 W CA -0.234 57.216 57.345 0.175 0.000 1.280 367 W CB 0.962 30.451 29.460 0.050 0.000 1.319 367 W HN 0.443 nan 8.180 nan 0.000 0.626 368 G N 0.023 108.871 108.800 0.080 0.000 2.522 368 G HA2 0.568 4.529 3.960 0.002 0.000 0.304 368 G HA3 0.568 4.529 3.960 0.002 0.000 0.304 368 G C -1.675 173.298 174.900 0.121 0.000 1.210 368 G CA -0.595 44.470 45.100 -0.058 0.000 0.960 368 G HN 0.260 nan 8.290 nan 0.000 0.497 369 V N 1.011 120.997 119.914 0.120 0.000 2.569 369 V HA 0.419 4.540 4.120 0.002 0.000 0.301 369 V C -0.272 175.862 176.094 0.067 0.000 1.044 369 V CA -0.489 61.828 62.300 0.029 0.000 0.874 369 V CB 1.644 33.359 31.823 -0.180 0.000 1.002 369 V HN 0.802 nan 8.190 nan 0.000 0.424 370 M N 5.737 125.351 119.600 0.023 0.000 2.072 370 M HA 0.569 5.050 4.480 0.002 0.000 0.331 370 M C -1.117 175.192 176.300 0.015 0.000 1.004 370 M CA -0.469 54.827 55.300 -0.006 0.000 0.952 370 M CB 1.377 33.908 32.600 -0.115 0.000 1.511 370 M HN 0.468 nan 8.290 nan 0.000 0.422 371 V N 4.122 124.060 119.914 0.040 0.000 2.614 371 V HA 0.375 4.496 4.120 0.002 0.000 0.291 371 V C 0.247 176.377 176.094 0.059 0.000 1.049 371 V CA -0.073 62.261 62.300 0.056 0.000 1.038 371 V CB 1.227 33.091 31.823 0.067 0.000 0.980 371 V HN 0.928 nan 8.190 nan 0.000 0.481 372 S N 3.565 119.319 115.700 0.089 0.000 2.570 372 S HA 0.618 5.089 4.470 0.002 0.000 0.286 372 S C -0.430 174.303 174.600 0.222 0.000 1.099 372 S CA -0.889 57.399 58.200 0.145 0.000 0.913 372 S CB 1.654 64.951 63.200 0.163 0.000 1.085 372 S HN 0.935 nan 8.310 nan 0.000 0.480 373 H N 1.505 120.598 119.070 0.038 0.000 2.307 373 H HA 0.660 5.217 4.556 0.002 0.000 0.349 373 H C -0.148 175.191 175.328 0.018 0.000 1.754 373 H CA -0.385 55.681 56.048 0.030 0.000 1.431 373 H CB -0.084 29.689 29.762 0.017 0.000 1.666 373 H HN 0.517 nan 8.280 nan 0.000 0.582 374 R N -0.772 119.651 120.500 -0.128 0.000 2.787 374 R HA 0.207 4.548 4.340 0.002 0.000 0.271 374 R C 1.371 177.371 176.300 -0.499 0.000 0.993 374 R CA -0.173 55.777 56.100 -0.250 0.000 0.993 374 R CB 1.034 31.269 30.300 -0.109 0.000 1.155 374 R HN 0.885 nan 8.270 nan 0.000 0.486 375 S N -0.774 114.661 115.700 -0.442 0.000 2.447 375 S HA -0.015 4.456 4.470 0.002 0.000 0.233 375 S C 1.007 175.457 174.600 -0.250 0.000 1.006 375 S CA 0.608 58.518 58.200 -0.484 0.000 0.957 375 S CB 0.055 62.899 63.200 -0.593 0.000 0.773 375 S HN 0.645 nan 8.310 nan 0.000 0.507 376 G N 1.508 110.213 108.800 -0.158 0.000 2.716 376 G HA2 0.536 4.497 3.960 0.002 0.000 0.333 376 G HA3 0.536 4.497 3.960 0.002 0.000 0.333 376 G C -0.384 174.481 174.900 -0.060 0.000 1.168 376 G CA -0.448 44.605 45.100 -0.078 0.000 1.064 376 G HN 0.091 nan 8.290 nan 0.000 0.479 377 E N 0.382 120.561 120.200 -0.034 0.000 2.518 377 E HA 0.712 5.063 4.350 0.002 0.000 0.248 377 E C 0.525 177.137 176.600 0.020 0.000 1.028 377 E CA -0.340 56.064 56.400 0.006 0.000 0.922 377 E CB 1.955 31.686 29.700 0.051 0.000 1.299 377 E HN 0.560 nan 8.360 nan 0.000 0.457 378 T N -2.965 111.611 114.554 0.036 0.000 2.696 378 T HA 0.190 4.541 4.350 0.002 0.000 0.291 378 T C 0.680 175.410 174.700 0.048 0.000 1.095 378 T CA -0.613 61.510 62.100 0.037 0.000 1.026 378 T CB 0.955 69.838 68.868 0.025 0.000 1.390 378 T HN 0.386 nan 8.240 nan 0.000 0.513 379 E N 0.400 120.628 120.200 0.046 0.000 2.418 379 E HA -0.073 4.278 4.350 0.002 0.000 0.197 379 E C 0.255 176.889 176.600 0.057 0.000 1.026 379 E CA 0.216 56.644 56.400 0.048 0.000 0.862 379 E CB -0.424 29.302 29.700 0.044 0.000 0.799 379 E HN 0.731 nan 8.360 nan 0.000 0.518 380 D N 2.123 122.562 120.400 0.064 0.000 2.493 380 D HA -0.056 4.585 4.640 0.002 0.000 0.240 380 D C 0.428 176.791 176.300 0.105 0.000 1.142 380 D CA 0.982 55.035 54.000 0.089 0.000 0.872 380 D CB 1.009 41.863 40.800 0.089 0.000 1.173 380 D HN 0.185 nan 8.370 nan 0.000 0.467 381 T N 1.316 115.939 114.554 0.115 0.000 3.129 381 T HA 0.013 4.364 4.350 0.002 0.000 0.267 381 T C 1.672 176.432 174.700 0.099 0.000 1.018 381 T CA -0.531 61.624 62.100 0.091 0.000 0.903 381 T CB -0.446 68.451 68.868 0.050 0.000 1.067 381 T HN 0.365 nan 8.240 nan 0.000 0.549 382 F N 3.397 123.373 119.950 0.044 0.000 2.063 382 F HA -0.250 4.279 4.527 0.002 0.000 0.297 382 F C 1.823 177.651 175.800 0.047 0.000 1.099 382 F CA 2.466 60.495 58.000 0.049 0.000 1.220 382 F CB -0.367 38.660 39.000 0.045 0.000 0.972 382 F HN 0.422 nan 8.300 nan 0.000 0.487 383 I N -1.407 119.249 120.570 0.143 0.000 2.567 383 I HA -0.098 4.073 4.170 0.002 0.000 0.257 383 I C 2.216 178.310 176.117 -0.040 0.000 1.184 383 I CA 1.285 62.628 61.300 0.072 0.000 1.451 383 I CB -1.156 36.932 38.000 0.147 0.000 1.089 383 I HN 0.152 nan 8.210 nan 0.000 0.441 384 A N 2.065 124.847 122.820 -0.064 0.000 1.841 384 A HA -0.214 4.107 4.320 0.002 0.000 0.214 384 A C 1.841 179.335 177.584 -0.150 0.000 1.195 384 A CA 2.236 54.213 52.037 -0.100 0.000 0.611 384 A CB -1.067 17.881 19.000 -0.086 0.000 0.835 384 A HN 0.507 nan 8.150 nan 0.000 0.443 385 D N -0.554 119.739 120.400 -0.179 0.000 2.149 385 D HA -0.153 4.488 4.640 0.002 0.000 0.198 385 D C 1.787 177.985 176.300 -0.169 0.000 0.990 385 D CA 1.345 55.251 54.000 -0.157 0.000 0.839 385 D CB -0.171 40.519 40.800 -0.184 0.000 0.948 385 D HN 0.339 nan 8.370 nan 0.000 0.460 386 L N 0.307 121.361 121.223 -0.281 0.000 1.994 386 L HA -0.103 4.238 4.340 0.002 0.000 0.208 386 L C 2.186 179.045 176.870 -0.018 0.000 1.071 386 L CA 1.321 56.073 54.840 -0.146 0.000 0.745 386 L CB -0.721 41.287 42.059 -0.085 0.000 0.892 386 L HN 0.040 nan 8.230 nan 0.000 0.431 387 V N -1.000 118.904 119.914 -0.017 0.000 2.332 387 V HA -0.260 3.861 4.120 0.002 0.000 0.248 387 V C 2.412 178.517 176.094 0.018 0.000 1.055 387 V CA 2.122 64.435 62.300 0.021 0.000 1.038 387 V CB -0.130 31.702 31.823 0.015 0.000 0.651 387 V HN 0.361 nan 8.190 nan 0.000 0.450 388 V N 0.840 120.730 119.914 -0.039 0.000 2.358 388 V HA -0.108 4.013 4.120 0.002 0.000 0.246 388 V C 2.738 178.896 176.094 0.106 0.000 1.047 388 V CA 1.990 64.268 62.300 -0.037 0.000 1.035 388 V CB -1.573 30.102 31.823 -0.247 0.000 0.658 388 V HN 0.634 nan 8.190 nan 0.000 0.452 389 G N -0.260 108.610 108.800 0.118 0.000 2.422 389 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 389 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 389 G C 1.410 176.398 174.900 0.147 0.000 1.146 389 G CA 0.648 45.850 45.100 0.171 0.000 0.769 389 G HN 0.441 nan 8.290 nan 0.000 0.547 390 L N -0.574 120.730 121.223 0.135 0.000 2.554 390 L HA 0.340 4.681 4.340 0.002 0.000 0.226 390 L C 1.627 178.609 176.870 0.187 0.000 1.137 390 L CA 0.158 55.112 54.840 0.190 0.000 0.863 390 L CB -0.259 41.925 42.059 0.209 0.000 0.985 390 L HN 0.263 nan 8.230 nan 0.000 0.451 391 R N -0.566 120.001 120.500 0.113 0.000 3.416 391 R HA -0.247 4.094 4.340 0.002 0.000 0.263 391 R C 1.420 177.742 176.300 0.037 0.000 1.053 391 R CA 0.690 56.814 56.100 0.040 0.000 0.705 391 R CB -1.505 28.765 30.300 -0.051 0.000 1.124 391 R HN 0.549 nan 8.270 nan 0.000 0.444 392 T N -4.255 110.391 114.554 0.154 0.000 3.014 392 T HA 0.109 4.460 4.350 0.002 0.000 0.263 392 T C 1.496 176.281 174.700 0.141 0.000 1.078 392 T CA 1.184 63.421 62.100 0.229 0.000 1.135 392 T CB 0.341 69.389 68.868 0.300 0.000 0.895 392 T HN 0.877 nan 8.240 nan 0.000 0.480 393 G N 1.600 110.459 108.800 0.098 0.000 2.143 393 G HA2 -0.204 3.757 3.960 0.002 0.000 0.248 393 G HA3 -0.204 3.757 3.960 0.002 0.000 0.248 393 G C -0.194 174.792 174.900 0.143 0.000 0.991 393 G CA 0.287 45.434 45.100 0.077 0.000 0.689 393 G HN 1.109 nan 8.290 nan 0.000 0.522 394 Q N -1.383 118.511 119.800 0.156 0.000 2.378 394 Q HA 0.755 5.096 4.340 0.002 0.000 0.262 394 Q C -1.151 174.921 176.000 0.121 0.000 0.978 394 Q CA -1.088 54.827 55.803 0.186 0.000 0.918 394 Q CB 1.918 30.783 28.738 0.211 0.000 1.415 394 Q HN 0.588 nan 8.270 nan 0.000 0.409 395 I N 1.857 122.519 120.570 0.154 0.000 2.769 395 I HA 0.541 4.712 4.170 0.002 0.000 0.298 395 I C -1.748 174.439 176.117 0.117 0.000 1.128 395 I CA -0.954 60.408 61.300 0.103 0.000 1.031 395 I CB 2.421 40.477 38.000 0.093 0.000 1.235 395 I HN 0.806 nan 8.210 nan 0.000 0.423 396 K N 4.070 124.484 120.400 0.024 0.000 2.507 396 K HA 0.405 4.726 4.320 0.002 0.000 0.253 396 K C -0.886 175.537 176.600 -0.296 0.000 0.969 396 K CA -0.431 55.834 56.287 -0.038 0.000 0.908 396 K CB 1.658 34.162 32.500 0.007 0.000 1.127 396 K HN 0.490 nan 8.250 nan 0.000 0.437 397 T N 2.377 116.705 114.554 -0.378 0.000 3.460 397 T HA 0.386 4.737 4.350 0.002 0.000 0.304 397 T C 0.181 174.593 174.700 -0.481 0.000 0.991 397 T CA 0.416 62.172 62.100 -0.574 0.000 0.975 397 T CB -0.272 68.494 68.868 -0.170 0.000 1.196 397 T HN 1.110 nan 8.240 nan 0.000 0.490 398 G N 1.179 109.708 108.800 -0.453 0.000 2.710 398 G HA2 0.296 4.257 3.960 0.002 0.000 0.668 398 G HA3 0.296 4.257 3.960 0.002 0.000 0.668 398 G C -0.019 174.822 174.900 -0.097 0.000 1.320 398 G CA -0.464 44.562 45.100 -0.123 0.000 0.860 398 G HN 0.852 nan 8.290 nan 0.000 0.538 399 A N 0.246 123.006 122.820 -0.099 0.000 2.327 399 A HA 0.752 5.073 4.320 0.002 0.000 0.255 399 A C -1.376 176.022 177.584 -0.310 0.000 1.099 399 A CA -0.282 51.615 52.037 -0.233 0.000 0.801 399 A CB 0.297 19.137 19.000 -0.267 0.000 1.062 399 A HN 0.783 nan 8.150 nan 0.000 0.496 400 P HA 0.414 nan 4.420 nan 0.000 0.218 400 P C -0.805 176.237 177.300 -0.430 0.000 1.793 400 P CA 0.545 63.421 63.100 -0.373 0.000 0.941 400 P CB -0.172 31.336 31.700 -0.319 0.000 1.919 401 A N 1.034 123.659 122.820 -0.325 0.000 2.566 401 A HA 0.742 5.063 4.320 0.002 0.000 0.297 401 A C -0.793 176.741 177.584 -0.083 0.000 1.059 401 A CA -0.738 51.184 52.037 -0.192 0.000 0.691 401 A CB 1.258 20.116 19.000 -0.237 0.000 1.282 401 A HN 0.186 nan 8.150 nan 0.000 0.401 402 R N 1.079 121.564 120.500 -0.024 0.000 1.317 402 R HA -0.102 4.239 4.340 0.002 0.000 0.418 402 R C 0.362 176.662 176.300 0.001 0.000 1.296 402 R CA 0.538 56.637 56.100 -0.002 0.000 0.915 402 R CB -1.582 28.719 30.300 0.003 0.000 2.946 402 R HN 0.807 nan 8.270 nan 0.000 0.503 403 S N 1.670 117.378 115.700 0.013 0.000 2.547 403 S HA -0.126 4.345 4.470 0.002 0.000 0.235 403 S C 1.619 176.234 174.600 0.025 0.000 0.980 403 S CA 1.260 59.471 58.200 0.018 0.000 0.941 403 S CB -0.052 63.161 63.200 0.023 0.000 0.763 403 S HN 0.672 nan 8.310 nan 0.000 0.532 404 E N 1.304 121.522 120.200 0.029 0.000 2.435 404 E HA -0.031 4.320 4.350 0.002 0.000 0.195 404 E C 1.399 178.028 176.600 0.048 0.000 1.029 404 E CA 0.364 56.789 56.400 0.042 0.000 0.865 404 E CB -0.042 29.685 29.700 0.045 0.000 0.833 404 E HN 0.391 nan 8.360 nan 0.000 0.510 405 R N 0.508 121.026 120.500 0.030 0.000 2.102 405 R HA 0.266 4.607 4.340 0.002 0.000 0.208 405 R C 2.674 178.978 176.300 0.006 0.000 1.131 405 R CA 0.275 56.383 56.100 0.013 0.000 1.054 405 R CB -0.903 29.387 30.300 -0.017 0.000 0.954 405 R HN 0.146 nan 8.270 nan 0.000 0.465 406 L N 1.601 122.824 121.223 0.000 0.000 2.191 406 L HA -0.072 4.269 4.340 0.002 0.000 0.212 406 L C 2.655 179.542 176.870 0.029 0.000 1.103 406 L CA 1.418 56.264 54.840 0.011 0.000 0.769 406 L CB -0.708 41.355 42.059 0.005 0.000 0.908 406 L HN 0.165 nan 8.230 nan 0.000 0.438 407 A N 0.108 122.946 122.820 0.029 0.000 1.908 407 A HA -0.256 4.065 4.320 0.002 0.000 0.218 407 A C 2.307 179.911 177.584 0.033 0.000 1.181 407 A CA 1.973 54.030 52.037 0.034 0.000 0.627 407 A CB -0.347 18.676 19.000 0.038 0.000 0.818 407 A HN 0.242 nan 8.150 nan 0.000 0.445 408 K N -0.074 120.346 120.400 0.034 0.000 2.103 408 K HA 0.076 4.397 4.320 0.002 0.000 0.204 408 K C 1.715 178.332 176.600 0.030 0.000 1.052 408 K CA 1.107 57.409 56.287 0.024 0.000 0.945 408 K CB -0.518 31.997 32.500 0.025 0.000 0.722 408 K HN 0.525 nan 8.250 nan 0.000 0.443 409 L N 0.750 122.016 121.223 0.072 0.000 2.093 409 L HA -0.142 4.199 4.340 0.002 0.000 0.208 409 L C 1.661 178.633 176.870 0.169 0.000 1.085 409 L CA 0.924 55.868 54.840 0.174 0.000 0.755 409 L CB -0.509 41.653 42.059 0.172 0.000 0.904 409 L HN 0.162 nan 8.230 nan 0.000 0.435 410 N N -0.071 118.683 118.700 0.090 0.000 2.142 410 N HA -0.202 4.539 4.740 0.002 0.000 0.186 410 N C 1.919 177.446 175.510 0.027 0.000 1.023 410 N CA 1.001 54.091 53.050 0.066 0.000 0.852 410 N CB -0.239 38.275 38.487 0.044 0.000 0.998 410 N HN 0.279 nan 8.380 nan 0.000 0.424 411 Q N 0.927 120.728 119.800 0.001 0.000 2.124 411 Q HA 0.049 4.390 4.340 0.002 0.000 0.202 411 Q C 1.938 177.864 176.000 -0.123 0.000 0.977 411 Q CA 1.096 56.873 55.803 -0.042 0.000 0.850 411 Q CB -0.318 28.396 28.738 -0.040 0.000 0.901 411 Q HN 0.374 nan 8.270 nan 0.000 0.429 412 L N -0.508 120.592 121.223 -0.206 0.000 2.083 412 L HA -0.167 4.174 4.340 0.002 0.000 0.209 412 L C 2.257 178.897 176.870 -0.384 0.000 1.083 412 L CA 0.810 55.354 54.840 -0.494 0.000 0.752 412 L CB -0.414 41.051 42.059 -0.991 0.000 0.899 412 L HN 0.288 nan 8.230 nan 0.000 0.433 413 L N -0.601 120.588 121.223 -0.056 0.000 1.994 413 L HA -0.197 4.144 4.340 0.002 0.000 0.208 413 L C 2.874 179.738 176.870 -0.010 0.000 1.071 413 L CA 1.380 56.274 54.840 0.089 0.000 0.745 413 L CB -0.475 41.671 42.059 0.144 0.000 0.892 413 L HN 0.204 nan 8.230 nan 0.000 0.431 414 R N 0.071 120.553 120.500 -0.030 0.000 2.081 414 R HA -0.136 4.205 4.340 0.002 0.000 0.235 414 R C 2.255 178.510 176.300 -0.076 0.000 1.131 414 R CA 1.352 57.432 56.100 -0.033 0.000 0.960 414 R CB -0.527 29.762 30.300 -0.017 0.000 0.856 414 R HN 0.326 nan 8.270 nan 0.000 0.436 415 I N 0.962 121.436 120.570 -0.159 0.000 2.226 415 I HA -0.282 3.889 4.170 0.002 0.000 0.245 415 I C 2.700 178.662 176.117 -0.257 0.000 1.100 415 I CA 1.413 62.540 61.300 -0.287 0.000 1.374 415 I CB -0.340 37.351 38.000 -0.514 0.000 1.057 415 I HN 0.297 nan 8.210 nan 0.000 0.413 416 E N 1.297 121.376 120.200 -0.201 0.000 2.023 416 E HA -0.333 4.018 4.350 0.002 0.000 0.196 416 E C 2.149 178.719 176.600 -0.049 0.000 1.003 416 E CA 1.923 58.259 56.400 -0.107 0.000 0.809 416 E CB -0.160 29.530 29.700 -0.017 0.000 0.755 416 E HN 0.467 nan 8.360 nan 0.000 0.449 417 E N 0.303 120.486 120.200 -0.029 0.000 2.118 417 E HA -0.290 4.061 4.350 0.002 0.000 0.195 417 E C 2.077 178.673 176.600 -0.007 0.000 0.992 417 E CA 1.444 57.840 56.400 -0.006 0.000 0.804 417 E CB -0.084 29.617 29.700 0.002 0.000 0.741 417 E HN 0.362 nan 8.360 nan 0.000 0.458 418 E N 0.180 120.367 120.200 -0.021 0.000 2.047 418 E HA -0.160 4.191 4.350 0.002 0.000 0.191 418 E C 2.257 178.863 176.600 0.010 0.000 0.987 418 E CA 0.973 57.374 56.400 0.002 0.000 0.799 418 E CB -0.025 29.682 29.700 0.012 0.000 0.752 418 E HN 0.344 nan 8.360 nan 0.000 0.449 419 L N -0.045 121.162 121.223 -0.026 0.000 2.376 419 L HA -0.021 4.320 4.340 0.002 0.000 0.219 419 L C 1.798 178.696 176.870 0.046 0.000 1.133 419 L CA 0.453 55.299 54.840 0.010 0.000 0.816 419 L CB -0.773 41.239 42.059 -0.078 0.000 0.933 419 L HN 0.399 nan 8.230 nan 0.000 0.449 420 G N 1.566 110.383 108.800 0.027 0.000 2.692 420 G HA2 -0.477 3.484 3.960 0.002 0.000 0.339 420 G HA3 -0.477 3.484 3.960 0.002 0.000 0.339 420 G C 0.425 175.354 174.900 0.049 0.000 1.226 420 G CA 1.036 46.158 45.100 0.036 0.000 0.979 420 G HN 0.477 nan 8.290 nan 0.000 0.549 421 D N 1.001 121.433 120.400 0.053 0.000 2.363 421 D HA 0.131 4.772 4.640 0.002 0.000 0.220 421 D C 1.561 177.905 176.300 0.073 0.000 0.994 421 D CA 0.836 54.870 54.000 0.057 0.000 0.890 421 D CB -0.042 40.786 40.800 0.046 0.000 0.906 421 D HN 0.300 nan 8.370 nan 0.000 0.530 422 N N 0.335 119.093 118.700 0.098 0.000 2.378 422 N HA 0.295 5.036 4.740 0.002 0.000 0.243 422 N C -1.214 174.406 175.510 0.184 0.000 1.137 422 N CA -0.244 52.888 53.050 0.136 0.000 0.862 422 N CB 0.067 38.658 38.487 0.174 0.000 1.116 422 N HN 0.125 nan 8.380 nan 0.000 0.499 423 A N -1.041 121.858 122.820 0.130 0.000 2.556 423 A HA 0.746 5.067 4.320 0.002 0.000 0.294 423 A C -1.451 176.200 177.584 0.113 0.000 1.091 423 A CA -0.587 51.530 52.037 0.134 0.000 0.704 423 A CB 1.800 20.850 19.000 0.084 0.000 1.300 423 A HN 0.009 nan 8.150 nan 0.000 0.406 424 V N 1.169 121.156 119.914 0.122 0.000 2.841 424 V HA 0.555 4.676 4.120 0.002 0.000 0.310 424 V C -1.299 174.910 176.094 0.191 0.000 1.090 424 V CA -0.552 61.829 62.300 0.136 0.000 0.930 424 V CB 1.894 33.772 31.823 0.091 0.000 1.014 424 V HN 0.949 nan 8.190 nan 0.000 0.425 425 F N 4.864 124.859 119.950 0.075 0.000 2.443 425 F HA 0.548 5.076 4.527 0.002 0.000 0.353 425 F C 1.154 177.017 175.800 0.105 0.000 1.101 425 F CA 0.398 58.458 58.000 0.100 0.000 1.226 425 F CB 1.710 40.771 39.000 0.102 0.000 1.140 425 F HN 0.642 nan 8.300 nan 0.000 0.557 426 A N 5.055 127.530 122.820 -0.575 0.000 1.902 426 A HA 0.186 4.507 4.320 0.002 0.000 0.217 426 A C 2.035 179.420 177.584 -0.333 0.000 1.181 426 A CA 1.557 53.381 52.037 -0.356 0.000 0.623 426 A CB -1.606 17.259 19.000 -0.225 0.000 0.818 426 A HN 1.685 nan 8.150 nan 0.000 0.443 427 G N -0.715 107.618 108.800 -0.779 0.000 2.651 427 G HA2 -0.378 3.583 3.960 0.002 0.000 0.315 427 G HA3 -0.378 3.583 3.960 0.002 0.000 0.315 427 G C 0.648 175.609 174.900 0.101 0.000 1.258 427 G CA 0.563 45.580 45.100 -0.139 0.000 1.002 427 G HN 0.405 nan 8.290 nan 0.000 0.551 428 E N 1.773 122.066 120.200 0.155 0.000 2.478 428 E HA -0.003 4.348 4.350 0.002 0.000 0.198 428 E C 1.687 178.362 176.600 0.126 0.000 1.046 428 E CA 0.505 57.029 56.400 0.207 0.000 0.870 428 E CB -0.194 29.586 29.700 0.134 0.000 0.818 428 E HN 0.484 nan 8.360 nan 0.000 0.527 429 N N 0.849 119.585 118.700 0.061 0.000 2.276 429 N HA 0.002 4.743 4.740 0.002 0.000 0.212 429 N C 1.291 176.760 175.510 -0.068 0.000 1.127 429 N CA -0.119 52.907 53.050 -0.039 0.000 0.834 429 N CB -0.172 38.312 38.487 -0.004 0.000 1.014 429 N HN 0.227 nan 8.380 nan 0.000 0.491 430 F N 1.169 121.126 119.950 0.011 0.000 2.091 430 F HA -0.249 4.279 4.527 0.002 0.000 0.299 430 F C 2.376 178.213 175.800 0.061 0.000 1.103 430 F CA 1.428 59.447 58.000 0.032 0.000 1.228 430 F CB -0.989 38.074 39.000 0.105 0.000 0.984 430 F HN 0.091 nan 8.300 nan 0.000 0.477 431 H N -0.195 118.321 119.070 -0.924 0.000 2.362 431 H HA -0.209 4.348 4.556 0.002 0.000 0.294 431 H C 0.418 175.542 175.328 -0.339 0.000 1.113 431 H CA 2.520 58.189 56.048 -0.632 0.000 1.253 431 H CB -0.584 28.677 29.762 -0.835 0.000 1.363 431 H HN 0.640 nan 8.280 nan 0.000 0.494 432 H N -1.420 117.553 119.070 -0.162 0.000 2.551 432 H HA 0.250 4.807 4.556 0.002 0.000 0.238 432 H C 1.428 176.692 175.328 -0.107 0.000 1.345 432 H CA 0.037 56.000 56.048 -0.141 0.000 1.105 432 H CB 0.808 30.530 29.762 -0.068 0.000 1.805 432 H HN 0.461 nan 8.280 nan 0.000 0.553 433 G N 0.556 109.367 108.800 0.019 0.000 2.470 433 G HA2 -0.270 3.691 3.960 0.002 0.000 0.220 433 G HA3 -0.270 3.691 3.960 0.002 0.000 0.220 433 G C 1.464 176.310 174.900 -0.091 0.000 1.121 433 G CA 1.012 46.104 45.100 -0.013 0.000 0.766 433 G HN 0.569 nan 8.290 nan 0.000 0.553 434 D N 1.661 121.934 120.400 -0.212 0.000 2.144 434 D HA -0.134 4.507 4.640 0.002 0.000 0.200 434 D C 1.654 177.785 176.300 -0.282 0.000 0.978 434 D CA 0.916 54.657 54.000 -0.432 0.000 0.833 434 D CB -0.349 39.781 40.800 -1.117 0.000 0.961 434 D HN 0.474 nan 8.370 nan 0.000 0.470 435 K N 0.209 120.492 120.400 -0.194 0.000 2.469 435 K HA 0.189 4.510 4.320 0.002 0.000 0.201 435 K C 0.387 176.938 176.600 -0.081 0.000 1.028 435 K CA -0.507 55.696 56.287 -0.140 0.000 1.170 435 K CB 0.353 32.762 32.500 -0.151 0.000 0.874 435 K HN 0.017 nan 8.250 nan 0.000 0.507 436 L N 0.000 121.181 121.223 -0.071 0.000 2.949 436 L HA 0.000 4.341 4.340 0.002 0.000 0.249 436 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 436 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502