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 1ebh_1_B 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 0.000 177.615 177.584 0.051 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 V N 3.131 123.089 119.914 0.073 0.000 2.446 2 V HA 0.242 4.379 4.120 0.029 0.000 0.276 2 V C 1.436 177.590 176.094 0.100 0.000 1.030 2 V CA 1.099 63.475 62.300 0.128 0.000 1.033 2 V CB 0.659 32.629 31.823 0.246 0.000 0.993 2 V HN 1.170 nan 8.190 nan 0.000 0.477 3 S N 2.982 118.735 115.700 0.088 0.000 2.511 3 S HA 0.250 4.737 4.470 0.029 0.000 0.214 3 S C 0.396 175.039 174.600 0.071 0.000 0.997 3 S CA -0.231 58.008 58.200 0.064 0.000 0.908 3 S CB 0.279 63.505 63.200 0.044 0.000 0.803 3 S HN 0.733 nan 8.310 nan 0.000 0.504 4 K N 0.453 120.905 120.400 0.087 0.000 2.578 4 K HA 0.503 4.841 4.320 0.029 0.000 0.269 4 K C -2.370 174.281 176.600 0.084 0.000 0.941 4 K CA -0.584 55.752 56.287 0.082 0.000 0.847 4 K CB 2.134 34.665 32.500 0.051 0.000 1.397 4 K HN -0.001 nan 8.250 nan 0.000 0.422 5 V N 3.871 123.836 119.914 0.083 0.000 2.482 5 V HA 0.489 4.626 4.120 0.029 0.000 0.295 5 V C -1.437 174.732 176.094 0.125 0.000 1.026 5 V CA -0.765 61.559 62.300 0.039 0.000 0.856 5 V CB 1.111 32.881 31.823 -0.088 0.000 1.001 5 V HN 0.748 nan 8.190 nan 0.000 0.424 6 Y N 3.458 123.735 120.300 -0.039 0.000 2.534 6 Y HA 0.837 5.407 4.550 0.034 0.000 0.345 6 Y C -0.376 175.501 175.900 -0.037 0.000 1.031 6 Y CA -0.513 57.570 58.100 -0.028 0.000 1.022 6 Y CB 2.104 40.553 38.460 -0.018 0.000 1.292 6 Y HN 0.803 nan 8.280 nan 0.000 0.459 7 A N 5.559 127.881 122.820 -0.831 0.000 2.469 7 A HA 0.991 5.328 4.320 0.029 0.000 0.299 7 A C -1.342 175.781 177.584 -0.769 0.000 1.098 7 A CA -0.909 50.776 52.037 -0.586 0.000 0.737 7 A CB 1.817 20.614 19.000 -0.338 0.000 1.312 7 A HN 0.924 nan 8.150 nan 0.000 0.414 8 R N -0.435 119.842 120.500 -0.372 0.000 2.752 8 R HA 0.735 5.092 4.340 0.029 0.000 0.271 8 R C -0.929 175.263 176.300 -0.180 0.000 1.026 8 R CA -0.417 55.548 56.100 -0.226 0.000 0.901 8 R CB 1.296 31.573 30.300 -0.038 0.000 1.243 8 R HN 0.687 nan 8.270 nan 0.000 0.463 9 S N 0.747 116.345 115.700 -0.171 0.000 2.499 9 S HA 0.562 5.049 4.470 0.029 0.000 0.279 9 S C 0.007 174.470 174.600 -0.228 0.000 1.219 9 S CA -0.331 57.710 58.200 -0.266 0.000 1.062 9 S CB 0.790 63.770 63.200 -0.367 0.000 0.978 9 S HN 0.642 nan 8.310 nan 0.000 0.489 10 V N 3.200 122.951 119.914 -0.272 0.000 3.156 10 V HA 0.746 4.883 4.120 0.029 0.000 0.311 10 V C -1.802 174.095 176.094 -0.328 0.000 1.208 10 V CA -1.101 61.104 62.300 -0.158 0.000 1.063 10 V CB 0.896 32.706 31.823 -0.021 0.000 1.098 10 V HN 0.785 nan 8.190 nan 0.000 0.452 11 Y N 1.149 121.425 120.300 -0.041 0.000 2.387 11 Y HA 0.635 5.205 4.550 0.033 0.000 0.336 11 Y C 0.271 176.151 175.900 -0.033 0.000 1.067 11 Y CA -0.521 57.554 58.100 -0.043 0.000 1.114 11 Y CB 1.202 39.663 38.460 0.001 0.000 1.208 11 Y HN 0.981 nan 8.280 nan 0.000 0.458 12 D N -0.766 119.681 120.400 0.079 0.000 2.433 12 D HA 0.060 4.718 4.640 0.029 0.000 0.255 12 D C 1.131 177.475 176.300 0.073 0.000 1.226 12 D CA -0.188 53.838 54.000 0.043 0.000 1.015 12 D CB 0.618 41.413 40.800 -0.008 0.000 1.091 12 D HN 0.442 nan 8.370 nan 0.000 0.527 13 S N -0.627 115.099 115.700 0.044 0.000 2.465 13 S HA -0.178 4.309 4.470 0.029 0.000 0.241 13 S C 1.402 176.024 174.600 0.036 0.000 1.000 13 S CA 0.579 58.803 58.200 0.040 0.000 0.964 13 S CB -0.397 62.820 63.200 0.029 0.000 0.763 13 S HN 0.531 nan 8.310 nan 0.000 0.512 14 R N 0.344 120.867 120.500 0.038 0.000 2.362 14 R HA 0.279 4.637 4.340 0.029 0.000 0.227 14 R C 1.287 177.628 176.300 0.067 0.000 0.905 14 R CA 0.421 56.543 56.100 0.037 0.000 1.067 14 R CB 0.250 30.561 30.300 0.020 0.000 1.078 14 R HN 0.579 nan 8.270 nan 0.000 0.516 15 G N 1.403 110.268 108.800 0.109 0.000 2.132 15 G HA2 -0.262 3.715 3.960 0.029 0.000 0.234 15 G HA3 -0.262 3.715 3.960 0.029 0.000 0.234 15 G C -0.381 174.700 174.900 0.302 0.000 0.989 15 G CA -0.174 45.034 45.100 0.179 0.000 0.676 15 G HN 0.383 nan 8.290 nan 0.000 0.522 16 N N 1.314 120.119 118.700 0.175 0.000 2.417 16 N HA 0.608 5.365 4.740 0.029 0.000 0.300 16 N C -2.665 172.751 175.510 -0.157 0.000 1.102 16 N CA -1.794 51.286 53.050 0.050 0.000 0.886 16 N CB 2.034 40.511 38.487 -0.017 0.000 1.203 16 N HN 0.021 nan 8.380 nan 0.000 0.496 17 P HA 0.109 nan 4.420 nan 0.000 0.272 17 P C -0.582 176.444 177.300 -0.457 0.000 1.230 17 P CA -0.052 62.590 63.100 -0.763 0.000 0.788 17 P CB 0.964 31.946 31.700 -1.196 0.000 0.949 18 T N -0.071 114.237 114.554 -0.409 0.000 2.769 18 T HA 0.365 4.732 4.350 0.029 0.000 0.306 18 T C -1.287 173.263 174.700 -0.250 0.000 1.400 18 T CA -0.561 61.377 62.100 -0.269 0.000 1.007 18 T CB 0.765 69.530 68.868 -0.170 0.000 1.392 18 T HN -0.007 nan 8.240 nan 0.000 0.500 19 V N 2.838 122.636 119.914 -0.193 0.000 2.546 19 V HA 0.520 4.657 4.120 0.029 0.000 0.284 19 V C 0.262 176.277 176.094 -0.132 0.000 1.050 19 V CA -0.320 61.876 62.300 -0.173 0.000 0.981 19 V CB 1.227 32.957 31.823 -0.155 0.000 0.990 19 V HN 0.846 nan 8.190 nan 0.000 0.474 20 E N 3.795 123.919 120.200 -0.126 0.000 2.199 20 E HA 0.648 5.015 4.350 0.029 0.000 0.265 20 E C -1.729 174.819 176.600 -0.087 0.000 0.882 20 E CA -0.492 55.860 56.400 -0.080 0.000 0.759 20 E CB 2.091 31.765 29.700 -0.044 0.000 1.148 20 E HN 0.456 nan 8.360 nan 0.000 0.412 21 V N 3.742 123.619 119.914 -0.060 0.000 2.715 21 V HA 0.403 4.540 4.120 0.029 0.000 0.310 21 V C -0.601 175.499 176.094 0.011 0.000 1.054 21 V CA -0.733 61.534 62.300 -0.056 0.000 0.928 21 V CB 1.969 33.742 31.823 -0.083 0.000 1.007 21 V HN 0.753 nan 8.190 nan 0.000 0.437 22 E N 2.938 123.171 120.200 0.055 0.000 2.191 22 E HA 0.551 4.919 4.350 0.029 0.000 0.263 22 E C -1.595 175.055 176.600 0.083 0.000 0.881 22 E CA -0.688 55.768 56.400 0.093 0.000 0.757 22 E CB 2.467 32.250 29.700 0.139 0.000 1.147 22 E HN 0.355 nan 8.360 nan 0.000 0.414 23 L N 2.441 123.722 121.223 0.096 0.000 2.313 23 L HA 0.410 4.767 4.340 0.029 0.000 0.283 23 L C -0.709 176.261 176.870 0.166 0.000 1.013 23 L CA -0.099 54.810 54.840 0.116 0.000 0.816 23 L CB 2.039 44.179 42.059 0.135 0.000 1.236 23 L HN 0.445 nan 8.230 nan 0.000 0.419 24 T N 1.985 116.615 114.554 0.127 0.000 2.807 24 T HA 0.751 5.119 4.350 0.029 0.000 0.279 24 T C -0.136 174.652 174.700 0.147 0.000 0.993 24 T CA -0.585 61.577 62.100 0.102 0.000 0.970 24 T CB 1.520 70.409 68.868 0.035 0.000 0.950 24 T HN 0.715 nan 8.240 nan 0.000 0.441 25 T N -1.268 113.400 114.554 0.191 0.000 2.716 25 T HA 0.408 4.776 4.350 0.029 0.000 0.286 25 T C 1.077 175.856 174.700 0.132 0.000 1.052 25 T CA -0.828 61.376 62.100 0.172 0.000 1.024 25 T CB 1.518 70.517 68.868 0.218 0.000 1.349 25 T HN 0.458 nan 8.240 nan 0.000 0.525 26 E N 0.484 120.743 120.200 0.099 0.000 2.401 26 E HA -0.117 4.251 4.350 0.029 0.000 0.199 26 E C 0.970 177.624 176.600 0.089 0.000 1.023 26 E CA 0.892 57.334 56.400 0.069 0.000 0.859 26 E CB -0.169 29.558 29.700 0.045 0.000 0.780 26 E HN 0.590 nan 8.360 nan 0.000 0.523 27 K N 0.681 121.184 120.400 0.171 0.000 2.404 27 K HA 0.226 4.563 4.320 0.029 0.000 0.194 27 K C 0.886 177.592 176.600 0.177 0.000 1.023 27 K CA 0.675 57.088 56.287 0.210 0.000 1.094 27 K CB 1.145 33.828 32.500 0.305 0.000 0.841 27 K HN 0.301 nan 8.250 nan 0.000 0.523 28 G N 0.184 109.010 108.800 0.044 0.000 2.293 28 G HA2 -0.095 3.883 3.960 0.029 0.000 0.282 28 G HA3 -0.095 3.883 3.960 0.029 0.000 0.282 28 G C -1.591 172.955 174.900 -0.591 0.000 1.299 28 G CA -0.891 44.032 45.100 -0.294 0.000 1.018 28 G HN -0.128 nan 8.290 nan 0.000 0.478 29 V N 0.763 120.205 119.914 -0.787 0.000 2.370 29 V HA 0.690 4.827 4.120 0.029 0.000 0.283 29 V C -0.725 174.835 176.094 -0.890 0.000 1.023 29 V CA -0.390 61.545 62.300 -0.608 0.000 0.857 29 V CB 0.839 32.505 31.823 -0.262 0.000 0.985 29 V HN 0.561 nan 8.190 nan 0.000 0.443 30 F N 4.192 124.152 119.950 0.016 0.000 2.458 30 F HA 0.720 5.264 4.527 0.028 0.000 0.336 30 F C 0.290 176.103 175.800 0.022 0.000 1.114 30 F CA -0.623 57.390 58.000 0.021 0.000 0.987 30 F CB 1.464 40.475 39.000 0.019 0.000 1.130 30 F HN 0.407 nan 8.300 nan 0.000 0.458 31 R N 1.562 122.156 120.500 0.156 0.000 2.854 31 R HA 0.850 5.208 4.340 0.029 0.000 0.271 31 R C -1.211 175.148 176.300 0.098 0.000 0.996 31 R CA -0.566 55.592 56.100 0.097 0.000 0.961 31 R CB 2.029 32.363 30.300 0.057 0.000 1.182 31 R HN 0.809 nan 8.270 nan 0.000 0.479 32 S N 3.317 119.045 115.700 0.047 0.000 2.533 32 S HA 0.538 5.025 4.470 0.029 0.000 0.271 32 S C -0.840 173.753 174.600 -0.013 0.000 1.143 32 S CA -0.893 57.319 58.200 0.020 0.000 0.891 32 S CB 1.253 64.431 63.200 -0.037 0.000 1.105 32 S HN 0.552 nan 8.310 nan 0.000 0.468 33 I N 2.352 122.915 120.570 -0.011 0.000 2.465 33 I HA 0.460 4.648 4.170 0.029 0.000 0.291 33 I C -0.674 175.415 176.117 -0.046 0.000 1.014 33 I CA -1.246 60.038 61.300 -0.028 0.000 1.093 33 I CB 2.130 40.127 38.000 -0.005 0.000 1.267 33 I HN 0.457 nan 8.210 nan 0.000 0.431 34 V N 8.030 127.902 119.914 -0.070 0.000 2.498 34 V HA 0.262 4.400 4.120 0.029 0.000 0.279 34 V C -1.738 174.319 176.094 -0.061 0.000 1.048 34 V CA -1.252 61.002 62.300 -0.076 0.000 0.967 34 V CB 0.962 32.729 31.823 -0.094 0.000 0.988 34 V HN 0.600 nan 8.190 nan 0.000 0.473 35 P HA 0.302 nan 4.420 nan 0.000 0.286 35 P C -0.599 176.672 177.300 -0.049 0.000 1.293 35 P CA -0.428 62.652 63.100 -0.033 0.000 0.770 35 P CB 0.909 32.602 31.700 -0.011 0.000 1.206 36 S N -2.061 113.610 115.700 -0.048 0.000 2.563 36 S HA 0.595 5.082 4.470 0.029 0.000 0.279 36 S C -0.459 174.109 174.600 -0.052 0.000 1.155 36 S CA -0.564 57.605 58.200 -0.053 0.000 0.928 36 S CB 0.385 63.547 63.200 -0.062 0.000 1.107 36 S HN 0.672 nan 8.310 nan 0.000 0.462 37 G N 1.409 110.181 108.800 -0.046 0.000 2.552 37 G HA2 0.734 4.711 3.960 0.029 0.000 0.318 37 G HA3 0.734 4.711 3.960 0.029 0.000 0.318 37 G C 0.455 175.338 174.900 -0.027 0.000 1.240 37 G CA -0.109 44.964 45.100 -0.044 0.000 1.002 37 G HN 1.995 nan 8.290 nan 0.000 0.493 38 A N -1.328 121.484 122.820 -0.013 0.000 3.256 38 A HA -0.072 4.265 4.320 0.029 0.000 0.244 38 A C 1.460 179.026 177.584 -0.030 0.000 1.350 38 A CA 1.239 53.259 52.037 -0.028 0.000 0.831 38 A CB -1.981 17.005 19.000 -0.023 0.000 1.046 38 A HN 1.896 nan 8.150 nan 0.000 0.602 39 S N -2.245 113.438 115.700 -0.027 0.000 2.497 39 S HA 0.420 4.908 4.470 0.029 0.000 0.221 39 S C 0.716 175.303 174.600 -0.022 0.000 1.037 39 S CA 0.837 59.023 58.200 -0.025 0.000 0.920 39 S CB 0.489 63.676 63.200 -0.022 0.000 0.800 39 S HN 1.163 nan 8.310 nan 0.000 0.505 40 T N 1.409 115.949 114.554 -0.023 0.000 3.135 40 T HA 0.629 4.997 4.350 0.029 0.000 0.357 40 T C -0.454 174.224 174.700 -0.036 0.000 1.112 40 T CA -0.361 61.723 62.100 -0.027 0.000 1.290 40 T CB 0.661 69.518 68.868 -0.019 0.000 1.018 40 T HN 0.494 nan 8.240 nan 0.000 0.527 41 G N 0.851 109.621 108.800 -0.050 0.000 2.619 41 G HA2 0.554 4.531 3.960 0.029 0.000 0.296 41 G HA3 0.554 4.531 3.960 0.029 0.000 0.296 41 G C 0.611 175.437 174.900 -0.123 0.000 1.334 41 G CA -0.693 44.365 45.100 -0.069 0.000 0.934 41 G HN 0.392 nan 8.290 nan 0.000 0.476 42 V N 0.192 119.975 119.914 -0.219 0.000 2.500 42 V HA 0.021 4.158 4.120 0.029 0.000 0.243 42 V C 1.806 177.592 176.094 -0.512 0.000 1.039 42 V CA 1.220 63.274 62.300 -0.411 0.000 1.053 42 V CB -0.661 30.807 31.823 -0.592 0.000 0.695 42 V HN 0.732 nan 8.190 nan 0.000 0.463 43 H N 0.855 119.921 119.070 -0.007 0.000 2.639 43 H HA 0.247 4.823 4.556 0.032 0.000 0.267 43 H C 1.026 176.346 175.328 -0.013 0.000 0.958 43 H CA 0.272 56.315 56.048 -0.008 0.000 1.221 43 H CB 0.434 30.194 29.762 -0.003 0.000 1.446 43 H HN 0.643 nan 8.280 nan 0.000 0.512 44 E N 1.651 121.880 120.200 0.047 0.000 2.345 44 E HA 0.484 4.851 4.350 0.029 0.000 0.259 44 E C -0.191 176.411 176.600 0.003 0.000 1.117 44 E CA -0.721 55.694 56.400 0.026 0.000 0.913 44 E CB 1.510 31.218 29.700 0.014 0.000 1.057 44 E HN 0.033 nan 8.360 nan 0.000 0.432 45 A N 2.052 124.870 122.820 -0.002 0.000 2.445 45 A HA 0.305 4.643 4.320 0.029 0.000 0.242 45 A C 0.070 177.642 177.584 -0.020 0.000 1.075 45 A CA -0.433 51.596 52.037 -0.012 0.000 0.777 45 A CB 0.048 19.039 19.000 -0.016 0.000 1.013 45 A HN 0.561 nan 8.150 nan 0.000 0.493 46 L N 1.979 123.188 121.223 -0.023 0.000 2.292 46 L HA 0.317 4.675 4.340 0.029 0.000 0.284 46 L C 0.835 177.687 176.870 -0.031 0.000 1.065 46 L CA -0.386 54.438 54.840 -0.027 0.000 0.806 46 L CB 1.143 43.187 42.059 -0.025 0.000 1.175 46 L HN 0.904 nan 8.230 nan 0.000 0.431 47 E N 4.742 124.921 120.200 -0.035 0.000 2.259 47 E HA 0.268 4.635 4.350 0.029 0.000 0.281 47 E C -0.730 175.846 176.600 -0.040 0.000 1.027 47 E CA -0.716 55.658 56.400 -0.044 0.000 0.838 47 E CB 1.708 31.375 29.700 -0.055 0.000 1.066 47 E HN 0.554 nan 8.360 nan 0.000 0.401 48 M N 4.256 123.832 119.600 -0.040 0.000 2.162 48 M HA 0.210 4.707 4.480 0.029 0.000 0.356 48 M C -0.741 175.534 176.300 -0.042 0.000 1.303 48 M CA -0.230 55.055 55.300 -0.024 0.000 1.116 48 M CB 0.482 33.076 32.600 -0.009 0.000 1.632 48 M HN 0.445 nan 8.290 nan 0.000 0.469 49 R N 3.220 123.705 120.500 -0.025 0.000 2.637 49 R HA 0.249 4.606 4.340 0.029 0.000 0.291 49 R C -0.075 176.214 176.300 -0.018 0.000 0.963 49 R CA -0.663 55.406 56.100 -0.052 0.000 0.901 49 R CB 1.333 31.607 30.300 -0.043 0.000 1.160 49 R HN 0.713 nan 8.270 nan 0.000 0.457 50 D N 0.927 121.256 120.400 -0.118 0.000 2.144 50 D HA -0.046 4.611 4.640 0.029 0.000 0.199 50 D C 1.104 177.416 176.300 0.021 0.000 0.984 50 D CA 1.737 55.609 54.000 -0.214 0.000 0.834 50 D CB 0.086 40.614 40.800 -0.454 0.000 0.955 50 D HN 0.927 nan 8.370 nan 0.000 0.465 51 G N 1.183 109.996 108.800 0.022 0.000 2.168 51 G HA2 -0.277 3.700 3.960 0.029 0.000 0.257 51 G HA3 -0.277 3.700 3.960 0.029 0.000 0.257 51 G C -0.092 174.847 174.900 0.066 0.000 0.997 51 G CA 0.420 45.552 45.100 0.053 0.000 0.708 51 G HN 0.382 nan 8.290 nan 0.000 0.520 52 D N 0.366 120.807 120.400 0.068 0.000 2.380 52 D HA 0.339 4.996 4.640 0.029 0.000 0.230 52 D C 1.607 177.945 176.300 0.063 0.000 1.154 52 D CA -0.557 53.485 54.000 0.070 0.000 0.859 52 D CB 0.355 41.200 40.800 0.075 0.000 1.045 52 D HN 0.340 nan 8.370 nan 0.000 0.495 53 K N 1.419 121.848 120.400 0.048 0.000 2.360 53 K HA -0.073 4.265 4.320 0.029 0.000 0.201 53 K C 1.443 178.058 176.600 0.025 0.000 1.046 53 K CA 0.565 56.876 56.287 0.040 0.000 0.940 53 K CB 0.166 32.684 32.500 0.030 0.000 0.748 53 K HN 0.194 nan 8.250 nan 0.000 0.465 54 S N 0.384 116.092 115.700 0.013 0.000 2.527 54 S HA 0.032 4.519 4.470 0.029 0.000 0.222 54 S C 0.103 174.664 174.600 -0.065 0.000 0.985 54 S CA 0.632 58.820 58.200 -0.020 0.000 0.921 54 S CB 0.168 63.355 63.200 -0.022 0.000 0.772 54 S HN 0.235 nan 8.310 nan 0.000 0.529 55 K N 0.091 120.467 120.400 -0.039 0.000 2.482 55 K HA 0.182 4.519 4.320 0.029 0.000 0.251 55 K C -0.984 175.673 176.600 0.095 0.000 0.936 55 K CA -0.741 55.453 56.287 -0.156 0.000 0.791 55 K CB 1.272 33.610 32.500 -0.270 0.000 1.213 55 K HN 0.068 nan 8.250 nan 0.000 0.428 56 W N 4.390 125.696 121.300 0.011 0.000 5.950 56 W HA -0.269 4.390 4.660 -0.002 0.000 0.383 56 W C -0.051 176.473 176.519 0.008 0.000 1.418 56 W CA 0.673 58.030 57.345 0.020 0.000 0.994 56 W CB -1.734 27.721 29.460 -0.008 0.000 2.552 56 W HN 0.858 nan 8.180 nan 0.000 1.551 57 M N -1.814 117.890 119.600 0.173 0.000 2.612 57 M HA -0.278 4.220 4.480 0.029 0.000 0.194 57 M C 1.349 177.715 176.300 0.111 0.000 0.530 57 M CA 2.231 57.600 55.300 0.116 0.000 0.548 57 M CB -2.600 30.062 32.600 0.103 0.000 2.013 57 M HN 0.991 nan 8.290 nan 0.000 0.711 58 G N -0.294 108.586 108.800 0.133 0.000 2.176 58 G HA2 -0.291 3.687 3.960 0.029 0.000 0.253 58 G HA3 -0.291 3.687 3.960 0.029 0.000 0.253 58 G C 0.598 175.542 174.900 0.074 0.000 0.979 58 G CA 0.549 45.706 45.100 0.095 0.000 0.641 58 G HN 0.550 nan 8.290 nan 0.000 0.530 59 K N 1.019 121.478 120.400 0.098 0.000 2.500 59 K HA 0.336 4.673 4.320 0.029 0.000 0.206 59 K C 1.427 177.940 176.600 -0.144 0.000 1.034 59 K CA 0.231 56.512 56.287 -0.009 0.000 1.179 59 K CB 0.885 33.377 32.500 -0.014 0.000 0.884 59 K HN 0.415 nan 8.250 nan 0.000 0.493 60 G N 0.922 109.672 108.800 -0.083 0.000 2.667 60 G HA2 0.195 4.173 3.960 0.029 0.000 0.250 60 G HA3 0.195 4.173 3.960 0.029 0.000 0.250 60 G C 0.653 175.308 174.900 -0.408 0.000 1.212 60 G CA -0.388 44.457 45.100 -0.424 0.000 0.874 60 G HN 0.098 nan 8.290 nan 0.000 0.561 61 V N -0.880 118.728 119.914 -0.510 0.000 3.078 61 V HA 0.309 4.447 4.120 0.029 0.000 0.344 61 V C 1.653 177.581 176.094 -0.277 0.000 1.409 61 V CA -0.142 61.952 62.300 -0.343 0.000 1.146 61 V CB -0.535 31.089 31.823 -0.331 0.000 1.126 61 V HN 0.599 nan 8.190 nan 0.000 0.513 62 L N -0.185 120.867 121.223 -0.285 0.000 2.079 62 L HA -0.118 4.240 4.340 0.029 0.000 0.210 62 L C 2.694 179.552 176.870 -0.020 0.000 1.081 62 L CA 2.513 57.270 54.840 -0.138 0.000 0.752 62 L CB -0.852 41.172 42.059 -0.058 0.000 0.896 62 L HN 0.511 nan 8.230 nan 0.000 0.433 63 H N -0.421 118.621 119.070 -0.047 0.000 2.321 63 H HA -0.127 4.440 4.556 0.019 0.000 0.300 63 H C 2.397 177.690 175.328 -0.060 0.000 1.087 63 H CA 0.797 56.821 56.048 -0.040 0.000 1.319 63 H CB -0.024 29.721 29.762 -0.028 0.000 1.379 63 H HN 0.393 nan 8.280 nan 0.000 0.501 64 A N 0.794 123.632 122.820 0.031 0.000 1.908 64 A HA -0.146 4.191 4.320 0.029 0.000 0.218 64 A C 2.607 180.152 177.584 -0.065 0.000 1.181 64 A CA 1.589 53.607 52.037 -0.033 0.000 0.627 64 A CB -0.827 18.126 19.000 -0.079 0.000 0.818 64 A HN 0.225 nan 8.150 nan 0.000 0.445 65 V N 0.066 119.924 119.914 -0.094 0.000 2.427 65 V HA -0.237 3.901 4.120 0.029 0.000 0.248 65 V C 2.521 178.559 176.094 -0.094 0.000 1.051 65 V CA 2.274 64.496 62.300 -0.130 0.000 1.048 65 V CB -0.551 31.174 31.823 -0.162 0.000 0.666 65 V HN 0.641 nan 8.190 nan 0.000 0.456 66 K N 0.052 120.431 120.400 -0.034 0.000 2.097 66 K HA -0.202 4.136 4.320 0.029 0.000 0.206 66 K C 2.028 178.621 176.600 -0.013 0.000 1.049 66 K CA 1.497 57.780 56.287 -0.008 0.000 0.933 66 K CB -0.137 32.385 32.500 0.038 0.000 0.717 66 K HN 0.435 nan 8.250 nan 0.000 0.442 67 N N 0.554 119.246 118.700 -0.013 0.000 2.104 67 N HA -0.152 4.606 4.740 0.029 0.000 0.190 67 N C 1.833 177.332 175.510 -0.019 0.000 1.024 67 N CA 1.238 54.280 53.050 -0.014 0.000 0.853 67 N CB -0.366 38.111 38.487 -0.016 0.000 1.008 67 N HN 0.008 nan 8.380 nan 0.000 0.424 68 V N 1.930 121.815 119.914 -0.048 0.000 2.270 68 V HA -0.176 3.962 4.120 0.029 0.000 0.245 68 V C 1.952 178.022 176.094 -0.040 0.000 1.043 68 V CA 1.436 63.700 62.300 -0.060 0.000 1.014 68 V CB -0.541 31.213 31.823 -0.116 0.000 0.645 68 V HN 0.273 nan 8.190 nan 0.000 0.447 69 N N 0.437 119.102 118.700 -0.057 0.000 2.120 69 N HA -0.140 4.617 4.740 0.029 0.000 0.188 69 N C 1.443 176.971 175.510 0.029 0.000 1.024 69 N CA 1.758 54.798 53.050 -0.015 0.000 0.852 69 N CB -0.301 38.165 38.487 -0.034 0.000 1.003 69 N HN 0.493 nan 8.380 nan 0.000 0.424 70 D N -1.051 119.362 120.400 0.021 0.000 2.388 70 D HA 0.113 4.771 4.640 0.029 0.000 0.208 70 D C 1.767 178.091 176.300 0.039 0.000 1.035 70 D CA 0.158 54.178 54.000 0.033 0.000 0.875 70 D CB 0.577 41.392 40.800 0.024 0.000 0.984 70 D HN 0.004 nan 8.370 nan 0.000 0.508 71 V N 0.242 120.177 119.914 0.035 0.000 2.735 71 V HA 0.077 4.214 4.120 0.029 0.000 0.234 71 V C 2.290 178.436 176.094 0.086 0.000 1.121 71 V CA 0.233 62.560 62.300 0.044 0.000 1.160 71 V CB -0.101 31.735 31.823 0.020 0.000 0.908 71 V HN 0.013 nan 8.190 nan 0.000 0.495 72 I N 1.078 121.699 120.570 0.086 0.000 2.142 72 I HA -0.220 3.967 4.170 0.029 0.000 0.240 72 I C 2.794 179.036 176.117 0.210 0.000 1.078 72 I CA 1.664 63.061 61.300 0.162 0.000 1.343 72 I CB -0.694 37.362 38.000 0.092 0.000 1.046 72 I HN 0.309 nan 8.210 nan 0.000 0.405 73 A N 1.665 124.553 122.820 0.114 0.000 1.869 73 A HA -0.197 4.140 4.320 0.029 0.000 0.218 73 A C 0.198 177.888 177.584 0.176 0.000 1.203 73 A CA 2.492 54.601 52.037 0.121 0.000 0.638 73 A CB -2.268 16.779 19.000 0.079 0.000 0.831 73 A HN 0.316 nan 8.150 nan 0.000 0.450 74 P HA -0.151 nan 4.420 nan 0.000 0.215 74 P C 1.639 179.033 177.300 0.157 0.000 1.157 74 P CA 2.173 65.350 63.100 0.129 0.000 0.868 74 P CB -0.279 31.480 31.700 0.098 0.000 0.788 75 A N -1.019 121.935 122.820 0.222 0.000 1.898 75 A HA -0.157 4.180 4.320 0.029 0.000 0.216 75 A C 2.192 179.948 177.584 0.288 0.000 1.181 75 A CA 1.235 53.453 52.037 0.301 0.000 0.620 75 A CB -1.757 17.486 19.000 0.405 0.000 0.819 75 A HN 0.123 nan 8.150 nan 0.000 0.442 76 F N 0.350 120.355 119.950 0.093 0.000 2.113 76 F HA -0.118 4.428 4.527 0.031 0.000 0.297 76 F C 2.316 177.987 175.800 -0.216 0.000 1.103 76 F CA 1.842 59.674 58.000 -0.280 0.000 1.248 76 F CB -0.234 38.689 39.000 -0.129 0.000 0.999 76 F HN 0.027 nan 8.300 nan 0.000 0.475 77 V N 0.640 120.671 119.914 0.194 0.000 2.287 77 V HA -0.329 3.808 4.120 0.029 0.000 0.248 77 V C 2.492 178.568 176.094 -0.029 0.000 1.053 77 V CA 2.158 64.517 62.300 0.098 0.000 1.027 77 V CB -0.608 31.292 31.823 0.129 0.000 0.646 77 V HN 0.267 nan 8.190 nan 0.000 0.447 78 K N -0.359 120.037 120.400 -0.007 0.000 2.097 78 K HA -0.158 4.180 4.320 0.029 0.000 0.206 78 K C 2.203 178.754 176.600 -0.082 0.000 1.049 78 K CA 1.421 57.697 56.287 -0.018 0.000 0.933 78 K CB -0.329 32.190 32.500 0.031 0.000 0.717 78 K HN 0.485 nan 8.250 nan 0.000 0.442 79 A N 1.553 124.265 122.820 -0.180 0.000 2.019 79 A HA -0.190 4.147 4.320 0.029 0.000 0.219 79 A C 0.729 178.139 177.584 -0.290 0.000 1.164 79 A CA 1.170 53.048 52.037 -0.264 0.000 0.644 79 A CB -0.499 18.196 19.000 -0.508 0.000 0.805 79 A HN 0.612 nan 8.150 nan 0.000 0.449 80 N N -1.311 117.202 118.700 -0.312 0.000 2.671 80 N HA -0.151 4.606 4.740 0.029 0.000 0.261 80 N C -0.720 174.628 175.510 -0.270 0.000 1.053 80 N CA 0.674 53.582 53.050 -0.237 0.000 0.732 80 N CB -1.838 36.570 38.487 -0.131 0.000 0.887 80 N HN 0.491 nan 8.380 nan 0.000 0.546 81 I N 0.168 120.481 120.570 -0.428 0.000 2.532 81 I HA 0.136 4.324 4.170 0.029 0.000 0.292 81 I C 0.815 176.812 176.117 -0.201 0.000 1.014 81 I CA -0.661 60.424 61.300 -0.359 0.000 1.340 81 I CB 0.733 38.361 38.000 -0.621 0.000 1.422 81 I HN 0.212 nan 8.210 nan 0.000 0.528 82 D N 4.604 124.934 120.400 -0.118 0.000 2.352 82 D HA 0.057 4.714 4.640 0.029 0.000 0.245 82 D C 1.095 177.376 176.300 -0.032 0.000 1.224 82 D CA -0.289 53.675 54.000 -0.061 0.000 0.879 82 D CB 1.299 42.075 40.800 -0.040 0.000 1.057 82 D HN 0.378 nan 8.370 nan 0.000 0.491 83 V N 2.793 122.697 119.914 -0.016 0.000 2.568 83 V HA -0.216 3.921 4.120 0.029 0.000 0.253 83 V C 1.883 177.988 176.094 0.017 0.000 1.072 83 V CA 1.225 63.535 62.300 0.017 0.000 1.084 83 V CB -0.655 31.170 31.823 0.002 0.000 0.676 83 V HN 0.406 nan 8.190 nan 0.000 0.469 84 K N 0.483 120.881 120.400 -0.003 0.000 2.209 84 K HA -0.100 4.237 4.320 0.029 0.000 0.204 84 K C 0.983 177.650 176.600 0.111 0.000 1.048 84 K CA 1.249 57.563 56.287 0.045 0.000 0.940 84 K CB -0.251 32.261 32.500 0.020 0.000 0.729 84 K HN 0.496 nan 8.250 nan 0.000 0.451 85 D N 1.238 121.675 120.400 0.061 0.000 2.517 85 D HA -0.020 4.638 4.640 0.029 0.000 0.220 85 D C 0.910 177.253 176.300 0.071 0.000 1.158 85 D CA 0.078 54.111 54.000 0.055 0.000 0.992 85 D CB 0.840 41.655 40.800 0.025 0.000 1.058 85 D HN -0.058 nan 8.370 nan 0.000 0.516 86 Q N 2.616 122.474 119.800 0.096 0.000 2.152 86 Q HA -0.240 4.118 4.340 0.029 0.000 0.206 86 Q C 1.632 177.679 176.000 0.079 0.000 0.985 86 Q CA 1.764 57.627 55.803 0.100 0.000 0.863 86 Q CB 0.089 28.887 28.738 0.100 0.000 0.904 86 Q HN 0.265 nan 8.270 nan 0.000 0.422 87 K N -0.540 119.894 120.400 0.058 0.000 2.026 87 K HA -0.052 4.286 4.320 0.029 0.000 0.208 87 K C 1.813 178.451 176.600 0.063 0.000 1.048 87 K CA 1.530 57.847 56.287 0.050 0.000 0.929 87 K CB -0.679 31.840 32.500 0.032 0.000 0.713 87 K HN 0.240 nan 8.250 nan 0.000 0.439 88 A N 0.141 122.994 122.820 0.056 0.000 1.933 88 A HA -0.119 4.219 4.320 0.029 0.000 0.218 88 A C 2.320 179.967 177.584 0.106 0.000 1.175 88 A CA 1.809 53.882 52.037 0.060 0.000 0.628 88 A CB -0.835 18.178 19.000 0.022 0.000 0.814 88 A HN 0.150 nan 8.150 nan 0.000 0.444 89 V N 0.653 120.632 119.914 0.110 0.000 2.255 89 V HA -0.284 3.853 4.120 0.029 0.000 0.247 89 V C 2.252 178.502 176.094 0.260 0.000 1.051 89 V CA 2.505 64.921 62.300 0.193 0.000 1.018 89 V CB -0.737 31.204 31.823 0.198 0.000 0.641 89 V HN 0.535 nan 8.190 nan 0.000 0.445 90 D N -0.403 120.098 120.400 0.169 0.000 2.117 90 D HA -0.140 4.517 4.640 0.029 0.000 0.198 90 D C 1.939 178.316 176.300 0.128 0.000 0.982 90 D CA 1.236 55.317 54.000 0.135 0.000 0.828 90 D CB -0.385 40.462 40.800 0.080 0.000 0.967 90 D HN 0.423 nan 8.370 nan 0.000 0.464 91 D N -0.027 120.444 120.400 0.119 0.000 2.117 91 D HA -0.146 4.512 4.640 0.029 0.000 0.197 91 D C 1.853 178.218 176.300 0.108 0.000 0.987 91 D CA 0.367 54.419 54.000 0.087 0.000 0.829 91 D CB -0.464 40.378 40.800 0.069 0.000 0.961 91 D HN 0.188 nan 8.370 nan 0.000 0.460 92 F N 1.533 121.505 119.950 0.037 0.000 2.069 92 F HA -0.196 4.349 4.527 0.029 0.000 0.298 92 F C 2.153 177.997 175.800 0.073 0.000 1.113 92 F CA 1.351 59.377 58.000 0.045 0.000 1.214 92 F CB -0.499 38.516 39.000 0.025 0.000 0.978 92 F HN -0.114 nan 8.300 nan 0.000 0.474 93 L N -0.080 121.292 121.223 0.248 0.000 2.046 93 L HA -0.239 4.119 4.340 0.029 0.000 0.208 93 L C 2.546 179.391 176.870 -0.041 0.000 1.077 93 L CA 1.461 56.364 54.840 0.106 0.000 0.747 93 L CB -0.703 41.465 42.059 0.182 0.000 0.896 93 L HN 0.226 nan 8.230 nan 0.000 0.432 94 I N -0.940 119.621 120.570 -0.016 0.000 2.179 94 I HA -0.303 3.884 4.170 0.029 0.000 0.242 94 I C 2.642 178.711 176.117 -0.079 0.000 1.088 94 I CA 1.239 62.518 61.300 -0.035 0.000 1.357 94 I CB -0.183 37.810 38.000 -0.011 0.000 1.051 94 I HN 0.149 nan 8.210 nan 0.000 0.409 95 S N 0.477 116.106 115.700 -0.119 0.000 2.368 95 S HA -0.159 4.328 4.470 0.029 0.000 0.225 95 S C 1.887 176.374 174.600 -0.188 0.000 1.030 95 S CA 1.120 59.233 58.200 -0.145 0.000 0.999 95 S CB -0.324 62.763 63.200 -0.188 0.000 0.844 95 S HN 0.266 nan 8.310 nan 0.000 0.459 96 L N 2.262 123.310 121.223 -0.291 0.000 2.046 96 L HA -0.110 4.247 4.340 0.029 0.000 0.208 96 L C 2.067 178.854 176.870 -0.138 0.000 1.077 96 L CA 1.885 56.564 54.840 -0.268 0.000 0.747 96 L CB -0.652 41.192 42.059 -0.359 0.000 0.896 96 L HN 0.316 nan 8.230 nan 0.000 0.432 97 D N -1.036 119.300 120.400 -0.106 0.000 2.097 97 D HA -0.139 4.519 4.640 0.029 0.000 0.197 97 D C 1.657 177.921 176.300 -0.060 0.000 0.984 97 D CA 1.362 55.322 54.000 -0.066 0.000 0.826 97 D CB 0.120 40.891 40.800 -0.048 0.000 0.973 97 D HN 0.482 nan 8.370 nan 0.000 0.460 98 G N 0.671 109.433 108.800 -0.063 0.000 2.189 98 G HA2 -0.289 3.689 3.960 0.029 0.000 0.267 98 G HA3 -0.289 3.689 3.960 0.029 0.000 0.267 98 G C 0.612 175.489 174.900 -0.038 0.000 0.975 98 G CA 1.377 46.446 45.100 -0.052 0.000 0.644 98 G HN 0.710 nan 8.290 nan 0.000 0.537 99 T N -3.509 111.024 114.554 -0.035 0.000 2.948 99 T HA 0.810 5.177 4.350 0.029 0.000 0.285 99 T C 1.397 176.083 174.700 -0.023 0.000 1.019 99 T CA 0.283 62.367 62.100 -0.027 0.000 1.013 99 T CB 1.959 70.812 68.868 -0.025 0.000 1.117 99 T HN 1.219 nan 8.240 nan 0.000 0.533 100 A N 0.826 123.636 122.820 -0.017 0.000 2.021 100 A HA 0.122 4.459 4.320 0.029 0.000 0.216 100 A C 1.686 179.264 177.584 -0.010 0.000 1.163 100 A CA 0.893 52.922 52.037 -0.013 0.000 0.676 100 A CB -0.955 18.041 19.000 -0.007 0.000 0.818 100 A HN 0.996 nan 8.150 nan 0.000 0.453 101 N N -1.808 116.884 118.700 -0.013 0.000 2.275 101 N HA 0.190 4.948 4.740 0.029 0.000 0.236 101 N C -0.215 175.284 175.510 -0.018 0.000 1.154 101 N CA -0.127 52.915 53.050 -0.012 0.000 0.866 101 N CB 0.020 38.499 38.487 -0.013 0.000 1.093 101 N HN 0.188 nan 8.380 nan 0.000 0.515 102 K N 0.001 120.389 120.400 -0.021 0.000 3.016 102 K HA -0.202 4.135 4.320 0.029 0.000 0.262 102 K C 0.668 177.253 176.600 -0.025 0.000 1.043 102 K CA 0.840 57.112 56.287 -0.024 0.000 0.761 102 K CB -1.861 30.625 32.500 -0.024 0.000 1.230 102 K HN 0.598 nan 8.250 nan 0.000 0.485 103 S N -0.358 115.328 115.700 -0.023 0.000 2.561 103 S HA -0.065 4.422 4.470 0.029 0.000 0.225 103 S C 1.607 176.193 174.600 -0.022 0.000 0.977 103 S CA 0.717 58.903 58.200 -0.022 0.000 0.926 103 S CB 0.322 63.510 63.200 -0.021 0.000 0.769 103 S HN 0.443 nan 8.310 nan 0.000 0.533 104 K N 1.267 121.652 120.400 -0.026 0.000 2.078 104 K HA 0.215 4.553 4.320 0.029 0.000 0.203 104 K C 1.848 178.432 176.600 -0.026 0.000 1.043 104 K CA 0.803 57.074 56.287 -0.027 0.000 0.960 104 K CB -0.185 32.296 32.500 -0.031 0.000 0.761 104 K HN 0.402 nan 8.250 nan 0.000 0.448 105 L N -0.076 121.131 121.223 -0.027 0.000 2.249 105 L HA 0.195 4.553 4.340 0.029 0.000 0.207 105 L C 0.618 177.473 176.870 -0.025 0.000 1.090 105 L CA 0.371 55.196 54.840 -0.025 0.000 0.802 105 L CB 0.049 42.092 42.059 -0.025 0.000 0.947 105 L HN 0.477 nan 8.230 nan 0.000 0.453 106 G N -0.754 108.030 108.800 -0.027 0.000 3.067 106 G HA2 -0.002 3.976 3.960 0.029 0.000 0.686 106 G HA3 -0.002 3.976 3.960 0.029 0.000 0.686 106 G C 0.394 175.271 174.900 -0.038 0.000 1.119 106 G CA -0.379 44.702 45.100 -0.031 0.000 0.790 106 G HN 0.131 nan 8.290 nan 0.000 0.605 107 A N 1.964 124.761 122.820 -0.038 0.000 2.019 107 A HA -0.042 4.296 4.320 0.029 0.000 0.219 107 A C 2.287 179.839 177.584 -0.054 0.000 1.164 107 A CA 2.212 54.224 52.037 -0.041 0.000 0.644 107 A CB -0.403 18.576 19.000 -0.036 0.000 0.805 107 A HN 1.519 nan 8.150 nan 0.000 0.449 108 N N 1.050 119.712 118.700 -0.063 0.000 2.244 108 N HA -0.006 4.751 4.740 0.029 0.000 0.183 108 N C 1.545 177.004 175.510 -0.085 0.000 1.016 108 N CA 1.674 54.676 53.050 -0.080 0.000 0.866 108 N CB -0.803 37.629 38.487 -0.091 0.000 0.980 108 N HN 0.357 nan 8.380 nan 0.000 0.430 109 A N 1.234 124.010 122.820 -0.074 0.000 1.872 109 A HA 0.132 4.470 4.320 0.029 0.000 0.214 109 A C 2.384 179.926 177.584 -0.070 0.000 1.187 109 A CA 0.731 52.722 52.037 -0.075 0.000 0.614 109 A CB -0.694 18.270 19.000 -0.060 0.000 0.826 109 A HN 0.221 nan 8.150 nan 0.000 0.442 110 I N -0.787 119.751 120.570 -0.053 0.000 2.142 110 I HA -0.233 3.955 4.170 0.029 0.000 0.240 110 I C 2.431 178.514 176.117 -0.056 0.000 1.078 110 I CA 1.223 62.500 61.300 -0.039 0.000 1.343 110 I CB -0.248 37.738 38.000 -0.023 0.000 1.046 110 I HN 0.368 nan 8.210 nan 0.000 0.405 111 L N 1.124 122.306 121.223 -0.069 0.000 2.012 111 L HA -0.136 4.221 4.340 0.029 0.000 0.210 111 L C 2.384 179.182 176.870 -0.120 0.000 1.073 111 L CA 2.276 57.060 54.840 -0.093 0.000 0.748 111 L CB -1.299 40.701 42.059 -0.098 0.000 0.891 111 L HN 0.243 nan 8.230 nan 0.000 0.431 112 G N -1.131 107.601 108.800 -0.114 0.000 2.476 112 G HA2 -0.257 3.720 3.960 0.029 0.000 0.218 112 G HA3 -0.257 3.720 3.960 0.029 0.000 0.218 112 G C 1.498 176.327 174.900 -0.118 0.000 1.164 112 G CA 1.346 46.376 45.100 -0.118 0.000 0.768 112 G HN 0.371 nan 8.290 nan 0.000 0.560 113 V N 0.538 120.377 119.914 -0.125 0.000 2.453 113 V HA -0.138 4.000 4.120 0.029 0.000 0.247 113 V C 2.940 178.962 176.094 -0.119 0.000 1.048 113 V CA 1.991 64.195 62.300 -0.160 0.000 1.049 113 V CB -0.353 31.338 31.823 -0.221 0.000 0.672 113 V HN 0.476 nan 8.190 nan 0.000 0.457 114 S N 0.101 115.751 115.700 -0.084 0.000 2.353 114 S HA -0.168 4.319 4.470 0.029 0.000 0.222 114 S C 1.932 176.494 174.600 -0.064 0.000 1.035 114 S CA 1.839 60.011 58.200 -0.045 0.000 1.025 114 S CB -0.316 62.859 63.200 -0.043 0.000 0.902 114 S HN 0.532 nan 8.310 nan 0.000 0.440 115 L N 0.862 121.989 121.223 -0.161 0.000 2.093 115 L HA -0.002 4.356 4.340 0.029 0.000 0.208 115 L C 2.937 179.775 176.870 -0.054 0.000 1.085 115 L CA 1.092 55.781 54.840 -0.251 0.000 0.755 115 L CB -0.754 40.986 42.059 -0.530 0.000 0.904 115 L HN 0.406 nan 8.230 nan 0.000 0.435 116 A N 0.311 123.108 122.820 -0.038 0.000 1.930 116 A HA -0.118 4.220 4.320 0.029 0.000 0.217 116 A C 2.569 180.173 177.584 0.035 0.000 1.175 116 A CA 1.558 53.618 52.037 0.038 0.000 0.627 116 A CB -0.565 18.452 19.000 0.028 0.000 0.815 116 A HN 0.379 nan 8.150 nan 0.000 0.443 117 A N 0.454 123.278 122.820 0.005 0.000 1.908 117 A HA -0.134 4.204 4.320 0.029 0.000 0.218 117 A C 2.538 180.121 177.584 -0.003 0.000 1.181 117 A CA 2.443 54.490 52.037 0.016 0.000 0.627 117 A CB -1.035 18.009 19.000 0.074 0.000 0.818 117 A HN 1.046 nan 8.150 nan 0.000 0.445 118 S N -0.152 115.592 115.700 0.073 0.000 2.368 118 S HA -0.223 4.265 4.470 0.029 0.000 0.225 118 S C 2.054 176.669 174.600 0.025 0.000 1.030 118 S CA 1.384 59.677 58.200 0.155 0.000 0.999 118 S CB -0.489 62.911 63.200 0.332 0.000 0.844 118 S HN 0.609 nan 8.310 nan 0.000 0.459 119 R N 1.210 121.727 120.500 0.030 0.000 2.081 119 R HA 0.077 4.435 4.340 0.029 0.000 0.235 119 R C 2.823 178.827 176.300 -0.494 0.000 1.131 119 R CA 1.300 57.364 56.100 -0.060 0.000 0.960 119 R CB -0.805 29.582 30.300 0.145 0.000 0.856 119 R HN 0.598 nan 8.270 nan 0.000 0.436 120 A N 1.198 123.617 122.820 -0.668 0.000 1.877 120 A HA -0.130 4.207 4.320 0.029 0.000 0.216 120 A C 2.375 179.540 177.584 -0.697 0.000 1.186 120 A CA 1.716 53.048 52.037 -1.174 0.000 0.620 120 A CB -0.749 17.912 19.000 -0.565 0.000 0.822 120 A HN 0.404 nan 8.150 nan 0.000 0.443 121 A N -0.031 122.513 122.820 -0.459 0.000 1.883 121 A HA 0.084 4.421 4.320 0.029 0.000 0.217 121 A C 2.541 179.763 177.584 -0.604 0.000 1.186 121 A CA 2.434 54.184 52.037 -0.479 0.000 0.624 121 A CB -1.190 17.490 19.000 -0.533 0.000 0.822 121 A HN 1.185 nan 8.150 nan 0.000 0.444 122 A N -0.271 122.162 122.820 -0.644 0.000 1.948 122 A HA 0.073 4.410 4.320 0.029 0.000 0.220 122 A C 2.486 179.906 177.584 -0.274 0.000 1.177 122 A CA 2.373 54.157 52.037 -0.421 0.000 0.636 122 A CB -0.985 17.882 19.000 -0.223 0.000 0.815 122 A HN 1.140 nan 8.150 nan 0.000 0.449 123 A N -0.848 121.783 122.820 -0.315 0.000 1.930 123 A HA -0.133 4.205 4.320 0.029 0.000 0.217 123 A C 2.033 179.536 177.584 -0.136 0.000 1.175 123 A CA 1.590 53.522 52.037 -0.176 0.000 0.627 123 A CB -0.465 18.452 19.000 -0.139 0.000 0.815 123 A HN 0.634 nan 8.150 nan 0.000 0.443 124 E N 0.032 120.109 120.200 -0.204 0.000 2.077 124 E HA -0.187 4.180 4.350 0.029 0.000 0.193 124 E C 1.627 178.167 176.600 -0.100 0.000 0.989 124 E CA 1.288 57.610 56.400 -0.129 0.000 0.800 124 E CB -0.073 29.533 29.700 -0.156 0.000 0.746 124 E HN 0.592 nan 8.360 nan 0.000 0.452 125 K N 0.157 120.478 120.400 -0.133 0.000 2.486 125 K HA -0.002 4.335 4.320 0.029 0.000 0.194 125 K C 0.095 176.658 176.600 -0.062 0.000 1.033 125 K CA 0.270 56.506 56.287 -0.085 0.000 1.004 125 K CB 0.159 32.608 32.500 -0.086 0.000 0.798 125 K HN 0.098 nan 8.250 nan 0.000 0.495 126 N N 0.291 118.949 118.700 -0.070 0.000 2.754 126 N HA -0.137 4.620 4.740 0.029 0.000 0.248 126 N C -0.784 174.694 175.510 -0.053 0.000 1.093 126 N CA 1.211 54.233 53.050 -0.046 0.000 0.699 126 N CB -1.830 36.642 38.487 -0.025 0.000 1.016 126 N HN 0.199 nan 8.380 nan 0.000 0.552 127 V N -4.087 115.779 119.914 -0.081 0.000 3.102 127 V HA 0.850 4.987 4.120 0.029 0.000 0.312 127 V C -2.350 173.646 176.094 -0.163 0.000 1.135 127 V CA -1.908 60.330 62.300 -0.105 0.000 1.022 127 V CB 2.352 34.123 31.823 -0.086 0.000 1.056 127 V HN -0.213 nan 8.190 nan 0.000 0.436 128 P HA 0.254 nan 4.420 nan 0.000 0.272 128 P C 0.696 177.748 177.300 -0.413 0.000 1.230 128 P CA -0.316 62.548 63.100 -0.393 0.000 0.788 128 P CB 0.805 32.052 31.700 -0.755 0.000 0.949 129 L N 2.893 123.958 121.223 -0.262 0.000 1.990 129 L HA -0.240 4.117 4.340 0.029 0.000 0.213 129 L C 2.450 179.221 176.870 -0.165 0.000 1.072 129 L CA 2.013 56.765 54.840 -0.147 0.000 0.755 129 L CB -1.869 40.139 42.059 -0.086 0.000 0.889 129 L HN 0.486 nan 8.230 nan 0.000 0.432 130 Y N -0.877 119.384 120.300 -0.064 0.000 2.241 130 Y HA -0.228 4.339 4.550 0.028 0.000 0.286 130 Y C 2.393 178.333 175.900 0.066 0.000 1.166 130 Y CA 1.600 59.675 58.100 -0.043 0.000 1.203 130 Y CB -1.090 37.319 38.460 -0.084 0.000 0.977 130 Y HN 0.203 nan 8.280 nan 0.000 0.529 131 K N 0.428 120.591 120.400 -0.395 0.000 2.031 131 K HA -0.199 4.139 4.320 0.029 0.000 0.205 131 K C 2.107 178.723 176.600 0.027 0.000 1.049 131 K CA 1.930 58.183 56.287 -0.056 0.000 0.939 131 K CB -0.987 31.418 32.500 -0.157 0.000 0.717 131 K HN 0.556 nan 8.250 nan 0.000 0.438 132 H N 0.239 119.245 119.070 -0.106 0.000 2.387 132 H HA -0.003 4.570 4.556 0.028 0.000 0.299 132 H C 1.658 176.985 175.328 -0.003 0.000 1.099 132 H CA 2.176 58.193 56.048 -0.052 0.000 1.315 132 H CB -0.148 29.573 29.762 -0.069 0.000 1.380 132 H HN 0.190 nan 8.280 nan 0.000 0.513 133 L N -0.522 120.662 121.223 -0.066 0.000 2.083 133 L HA -0.113 4.244 4.340 0.029 0.000 0.209 133 L C 2.832 179.677 176.870 -0.043 0.000 1.083 133 L CA 0.950 55.747 54.840 -0.072 0.000 0.752 133 L CB -0.717 41.340 42.059 -0.004 0.000 0.899 133 L HN 0.421 nan 8.230 nan 0.000 0.433 134 A N -0.027 122.811 122.820 0.030 0.000 1.902 134 A HA -0.219 4.118 4.320 0.029 0.000 0.217 134 A C 1.911 179.477 177.584 -0.031 0.000 1.181 134 A CA 1.890 53.948 52.037 0.035 0.000 0.623 134 A CB -0.472 18.581 19.000 0.090 0.000 0.818 134 A HN 0.330 nan 8.150 nan 0.000 0.443 135 D N 0.247 120.610 120.400 -0.061 0.000 2.104 135 D HA -0.134 4.523 4.640 0.029 0.000 0.194 135 D C 1.941 178.172 176.300 -0.115 0.000 0.994 135 D CA 1.159 55.111 54.000 -0.080 0.000 0.830 135 D CB -0.410 40.348 40.800 -0.069 0.000 0.959 135 D HN 0.451 nan 8.370 nan 0.000 0.452 136 L N 0.719 121.815 121.223 -0.212 0.000 2.083 136 L HA -0.135 4.222 4.340 0.029 0.000 0.209 136 L C 2.208 179.040 176.870 -0.064 0.000 1.083 136 L CA 1.399 56.142 54.840 -0.162 0.000 0.752 136 L CB -0.434 41.500 42.059 -0.208 0.000 0.899 136 L HN 0.078 nan 8.230 nan 0.000 0.433 137 S N -2.397 113.280 115.700 -0.037 0.000 2.556 137 S HA 0.039 4.527 4.470 0.029 0.000 0.216 137 S C 0.808 175.415 174.600 0.011 0.000 0.970 137 S CA -0.348 57.859 58.200 0.011 0.000 0.912 137 S CB 0.215 63.446 63.200 0.052 0.000 0.790 137 S HN 0.191 nan 8.310 nan 0.000 0.504 138 K N 1.119 121.510 120.400 -0.016 0.000 3.069 138 K HA -0.099 4.238 4.320 0.029 0.000 0.267 138 K C -0.235 176.346 176.600 -0.032 0.000 1.082 138 K CA 0.534 56.807 56.287 -0.023 0.000 0.782 138 K CB -2.754 29.738 32.500 -0.013 0.000 1.230 138 K HN 0.542 nan 8.250 nan 0.000 0.488 139 S N 0.407 116.085 115.700 -0.037 0.000 2.617 139 S HA 0.258 4.745 4.470 0.029 0.000 0.269 139 S C 0.447 174.973 174.600 -0.123 0.000 1.292 139 S CA -0.662 57.497 58.200 -0.068 0.000 1.010 139 S CB 0.900 64.075 63.200 -0.042 0.000 0.944 139 S HN 0.137 nan 8.310 nan 0.000 0.536 140 K N 1.620 121.929 120.400 -0.150 0.000 2.368 140 K HA 0.149 4.487 4.320 0.029 0.000 0.282 140 K C 0.696 177.115 176.600 -0.302 0.000 1.035 140 K CA 0.011 56.192 56.287 -0.177 0.000 0.973 140 K CB 0.337 32.749 32.500 -0.146 0.000 0.957 140 K HN 0.695 nan 8.250 nan 0.000 0.474 141 T N -2.046 112.283 114.554 -0.375 0.000 3.266 141 T HA 0.165 4.532 4.350 0.029 0.000 0.278 141 T C 0.076 174.511 174.700 -0.443 0.000 1.010 141 T CA -0.558 61.074 62.100 -0.779 0.000 0.909 141 T CB 0.135 68.527 68.868 -0.794 0.000 1.122 141 T HN 0.224 nan 8.240 nan 0.000 0.536 142 S N 3.405 118.975 115.700 -0.216 0.000 2.381 142 S HA 0.490 4.978 4.470 0.029 0.000 0.193 142 S C -2.492 172.081 174.600 -0.046 0.000 1.287 142 S CA -0.794 57.363 58.200 -0.072 0.000 1.199 142 S CB 1.208 64.380 63.200 -0.047 0.000 1.214 142 S HN 0.481 nan 8.310 nan 0.000 0.444 143 P HA 0.561 nan 4.420 nan 0.000 0.317 143 P C -1.070 176.234 177.300 0.008 0.000 1.301 143 P CA -0.622 62.499 63.100 0.035 0.000 0.799 143 P CB 0.736 32.484 31.700 0.081 0.000 1.344 144 Y N -1.457 118.848 120.300 0.009 0.000 2.326 144 Y HA 0.399 4.966 4.550 0.029 0.000 0.324 144 Y C 0.514 176.409 175.900 -0.008 0.000 1.291 144 Y CA -0.271 57.828 58.100 -0.002 0.000 1.348 144 Y CB 1.115 39.566 38.460 -0.015 0.000 1.294 144 Y HN -0.102 nan 8.280 nan 0.000 0.525 145 V N 3.689 123.702 119.914 0.164 0.000 2.487 145 V HA 0.314 4.452 4.120 0.029 0.000 0.298 145 V C -0.555 175.587 176.094 0.080 0.000 1.028 145 V CA -0.969 61.389 62.300 0.096 0.000 0.860 145 V CB 1.472 33.322 31.823 0.046 0.000 0.991 145 V HN 0.498 nan 8.190 nan 0.000 0.427 146 L N 8.379 129.664 121.223 0.103 0.000 2.326 146 L HA 0.484 4.842 4.340 0.029 0.000 0.278 146 L C -2.065 174.915 176.870 0.184 0.000 1.092 146 L CA -1.274 53.633 54.840 0.111 0.000 0.810 146 L CB 1.563 43.721 42.059 0.166 0.000 1.153 146 L HN 0.448 nan 8.230 nan 0.000 0.439 147 P HA 0.165 nan 4.420 nan 0.000 0.282 147 P C -0.778 176.745 177.300 0.371 0.000 1.259 147 P CA -0.465 62.751 63.100 0.194 0.000 0.826 147 P CB 1.393 33.189 31.700 0.160 0.000 1.064 148 V N 3.910 123.950 119.914 0.211 0.000 2.555 148 V HA 0.194 4.332 4.120 0.029 0.000 0.286 148 V C -1.796 174.466 176.094 0.280 0.000 1.044 148 V CA -1.274 61.162 62.300 0.226 0.000 1.026 148 V CB 0.637 32.441 31.823 -0.031 0.000 0.981 148 V HN 0.592 nan 8.190 nan 0.000 0.480 149 P HA 0.324 nan 4.420 nan 0.000 0.297 149 P C -1.022 176.313 177.300 0.058 0.000 1.319 149 P CA -0.490 62.733 63.100 0.206 0.000 0.810 149 P CB 0.656 32.457 31.700 0.167 0.000 0.947 150 F N 3.490 123.396 119.950 -0.072 0.000 2.368 150 F HA 0.271 4.815 4.527 0.029 0.000 0.362 150 F C 0.754 176.502 175.800 -0.087 0.000 1.137 150 F CA -0.322 57.618 58.000 -0.100 0.000 1.161 150 F CB 0.120 39.052 39.000 -0.114 0.000 1.265 150 F HN 0.059 nan 8.300 nan 0.000 0.530 151 L N 4.073 125.291 121.223 -0.007 0.000 2.313 151 L HA 0.213 4.570 4.340 0.029 0.000 0.282 151 L C 0.743 177.625 176.870 0.020 0.000 1.092 151 L CA -0.325 54.500 54.840 -0.026 0.000 0.831 151 L CB 0.215 42.223 42.059 -0.084 0.000 1.159 151 L HN 0.511 nan 8.230 nan 0.000 0.442 152 N N 2.834 121.551 118.700 0.029 0.000 2.483 152 N HA 0.063 4.821 4.740 0.029 0.000 0.264 152 N C 0.428 176.004 175.510 0.111 0.000 1.197 152 N CA 0.082 53.185 53.050 0.089 0.000 0.927 152 N CB 1.680 40.235 38.487 0.113 0.000 1.065 152 N HN 0.546 nan 8.380 nan 0.000 0.461 153 V N 1.898 121.911 119.914 0.165 0.000 3.350 153 V HA 0.391 4.529 4.120 0.029 0.000 0.246 153 V C 0.066 176.268 176.094 0.181 0.000 1.363 153 V CA -0.109 62.328 62.300 0.229 0.000 1.162 153 V CB 0.581 32.535 31.823 0.219 0.000 0.947 153 V HN 0.487 nan 8.190 nan 0.000 0.454 154 L N 3.119 124.438 121.223 0.159 0.000 2.455 154 L HA 0.679 5.037 4.340 0.029 0.000 0.264 154 L C -2.083 174.914 176.870 0.211 0.000 0.968 154 L CA -0.152 54.747 54.840 0.099 0.000 0.827 154 L CB 1.847 43.880 42.059 -0.043 0.000 1.317 154 L HN 0.689 nan 8.230 nan 0.000 0.407 155 N N 2.696 121.496 118.700 0.167 0.000 2.272 155 N HA 0.851 5.608 4.740 0.029 0.000 0.305 155 N C -0.188 175.446 175.510 0.206 0.000 1.103 155 N CA -0.687 52.517 53.050 0.257 0.000 0.791 155 N CB 2.466 41.139 38.487 0.311 0.000 1.356 155 N HN 0.714 nan 8.380 nan 0.000 0.486 156 G N -0.890 108.064 108.800 0.257 0.000 3.247 156 G HA2 0.751 4.729 3.960 0.029 0.000 0.226 156 G HA3 0.751 4.729 3.960 0.029 0.000 0.226 156 G C 0.256 175.237 174.900 0.134 0.000 1.220 156 G CA -0.364 44.848 45.100 0.188 0.000 0.875 156 G HN 0.851 nan 8.290 nan 0.000 0.606 157 G N -0.298 108.598 108.800 0.160 0.000 2.596 157 G HA2 -0.159 3.819 3.960 0.029 0.000 0.295 157 G HA3 -0.159 3.819 3.960 0.029 0.000 0.295 157 G C 1.721 176.724 174.900 0.172 0.000 1.240 157 G CA 1.783 47.028 45.100 0.241 0.000 0.985 157 G HN 2.023 nan 8.290 nan 0.000 0.555 158 S N -0.746 115.024 115.700 0.117 0.000 2.469 158 S HA -0.061 4.427 4.470 0.029 0.000 0.238 158 S C 1.548 176.211 174.600 0.105 0.000 0.998 158 S CA 1.907 60.166 58.200 0.099 0.000 0.957 158 S CB -0.442 62.813 63.200 0.093 0.000 0.764 158 S HN 0.802 nan 8.310 nan 0.000 0.514 159 H N 1.216 120.353 119.070 0.110 0.000 2.547 159 H HA 0.607 5.179 4.556 0.027 0.000 0.266 159 H C 0.741 176.098 175.328 0.048 0.000 0.988 159 H CA -0.018 56.074 56.048 0.073 0.000 1.147 159 H CB 0.182 29.989 29.762 0.075 0.000 1.365 159 H HN 0.592 nan 8.280 nan 0.000 0.589 160 A N 0.045 122.951 122.820 0.144 0.000 2.610 160 A HA 0.574 4.912 4.320 0.029 0.000 0.291 160 A C 0.352 177.941 177.584 0.009 0.000 1.086 160 A CA -0.311 51.766 52.037 0.066 0.000 0.677 160 A CB 0.522 19.549 19.000 0.046 0.000 1.278 160 A HN 0.247 nan 8.150 nan 0.000 0.414 161 G N -0.559 108.234 108.800 -0.012 0.000 2.486 161 G HA2 0.641 4.618 3.960 0.029 0.000 0.272 161 G HA3 0.641 4.618 3.960 0.029 0.000 0.272 161 G C 0.857 175.725 174.900 -0.053 0.000 1.426 161 G CA 0.381 45.460 45.100 -0.034 0.000 1.058 161 G HN 2.545 nan 8.290 nan 0.000 0.531 162 G N -3.004 105.763 108.800 -0.055 0.000 2.731 162 G HA2 0.305 4.283 3.960 0.029 0.000 0.686 162 G HA3 0.305 4.283 3.960 0.029 0.000 0.686 162 G C 0.929 175.777 174.900 -0.086 0.000 1.395 162 G CA 0.342 45.407 45.100 -0.059 0.000 0.870 162 G HN 1.720 nan 8.290 nan 0.000 0.591 163 A N 1.180 123.954 122.820 -0.077 0.000 1.969 163 A HA 0.337 4.674 4.320 0.029 0.000 0.218 163 A C 1.818 179.346 177.584 -0.094 0.000 1.169 163 A CA 1.776 53.753 52.037 -0.100 0.000 0.635 163 A CB -0.181 18.781 19.000 -0.064 0.000 0.810 163 A HN 2.194 nan 8.150 nan 0.000 0.445 164 L N 0.478 121.673 121.223 -0.047 0.000 2.806 164 L HA 0.027 4.384 4.340 0.029 0.000 0.282 164 L C 1.325 178.226 176.870 0.051 0.000 1.166 164 L CA 0.609 55.453 54.840 0.006 0.000 0.969 164 L CB -0.077 41.994 42.059 0.019 0.000 1.304 164 L HN 0.271 nan 8.230 nan 0.000 0.474 165 A N 6.113 128.968 122.820 0.058 0.000 1.984 165 A HA 0.191 4.529 4.320 0.029 0.000 0.214 165 A C 0.932 178.653 177.584 0.228 0.000 1.173 165 A CA 0.131 52.282 52.037 0.190 0.000 0.673 165 A CB -0.330 18.593 19.000 -0.129 0.000 0.830 165 A HN 0.655 nan 8.150 nan 0.000 0.453 166 L N 0.717 122.026 121.223 0.144 0.000 2.499 166 L HA 0.010 4.368 4.340 0.029 0.000 0.273 166 L C 1.571 178.513 176.870 0.121 0.000 1.195 166 L CA -0.065 54.837 54.840 0.103 0.000 0.882 166 L CB 0.429 42.452 42.059 -0.060 0.000 1.133 166 L HN 0.569 nan 8.230 nan 0.000 0.483 167 Q N 2.922 122.740 119.800 0.031 0.000 1.994 167 Q HA -0.035 4.323 4.340 0.029 0.000 0.198 167 Q C -0.226 175.821 176.000 0.078 0.000 0.976 167 Q CA 1.123 56.938 55.803 0.019 0.000 0.828 167 Q CB 0.442 29.140 28.738 -0.066 0.000 0.894 167 Q HN 0.721 nan 8.270 nan 0.000 0.432 168 E N -0.486 119.682 120.200 -0.054 0.000 2.248 168 E HA 0.383 4.750 4.350 0.029 0.000 0.267 168 E C -1.568 174.916 176.600 -0.193 0.000 0.877 168 E CA -0.559 55.858 56.400 0.029 0.000 0.759 168 E CB 1.645 31.380 29.700 0.059 0.000 1.182 168 E HN 0.054 nan 8.360 nan 0.000 0.418 169 F N 2.289 122.262 119.950 0.039 0.000 2.449 169 F HA 0.466 5.010 4.527 0.028 0.000 0.342 169 F C -0.009 175.812 175.800 0.034 0.000 1.127 169 F CA -0.529 57.480 58.000 0.016 0.000 0.975 169 F CB 1.098 40.092 39.000 -0.010 0.000 1.146 169 F HN 0.216 nan 8.300 nan 0.000 0.444 170 M N 4.754 124.447 119.600 0.156 0.000 2.716 170 M HA 0.673 5.171 4.480 0.029 0.000 0.307 170 M C -0.763 175.560 176.300 0.038 0.000 1.223 170 M CA -1.000 54.366 55.300 0.111 0.000 0.871 170 M CB 2.950 35.638 32.600 0.147 0.000 1.739 170 M HN 0.478 nan 8.290 nan 0.000 0.475 171 I N -0.636 119.911 120.570 -0.038 0.000 2.603 171 I HA 0.965 5.153 4.170 0.029 0.000 0.300 171 I C -0.955 174.976 176.117 -0.310 0.000 1.017 171 I CA -0.890 60.338 61.300 -0.121 0.000 1.098 171 I CB 2.017 39.980 38.000 -0.061 0.000 1.279 171 I HN 0.709 nan 8.210 nan 0.000 0.437 172 A N 5.613 128.176 122.820 -0.429 0.000 2.375 172 A HA 0.734 5.071 4.320 0.029 0.000 0.291 172 A C -2.708 174.661 177.584 -0.359 0.000 1.160 172 A CA -1.481 50.148 52.037 -0.680 0.000 0.747 172 A CB 0.815 19.019 19.000 -1.327 0.000 1.170 172 A HN 0.575 nan 8.150 nan 0.000 0.458 173 P HA 0.127 nan 4.420 nan 0.000 0.231 173 P C 1.135 178.459 177.300 0.039 0.000 1.811 173 P CA 0.113 63.145 63.100 -0.114 0.000 1.051 173 P CB -0.028 31.574 31.700 -0.163 0.000 1.951 174 T N -2.378 112.180 114.554 0.008 0.000 2.995 174 T HA -0.052 4.316 4.350 0.029 0.000 0.269 174 T C 1.926 176.738 174.700 0.185 0.000 1.091 174 T CA 1.150 63.312 62.100 0.104 0.000 1.128 174 T CB -0.743 68.172 68.868 0.079 0.000 0.891 174 T HN 0.238 nan 8.240 nan 0.000 0.492 175 G N 1.008 109.878 108.800 0.116 0.000 2.848 175 G HA2 0.466 4.444 3.960 0.029 0.000 0.208 175 G HA3 0.466 4.444 3.960 0.029 0.000 0.208 175 G C 0.547 175.510 174.900 0.104 0.000 1.152 175 G CA 0.059 45.221 45.100 0.104 0.000 0.789 175 G HN 0.841 nan 8.290 nan 0.000 0.531 176 A N -0.254 122.644 122.820 0.129 0.000 2.304 176 A HA 0.667 5.004 4.320 0.029 0.000 0.271 176 A C 1.128 178.752 177.584 0.066 0.000 1.091 176 A CA -0.317 51.708 52.037 -0.020 0.000 0.812 176 A CB 0.871 19.694 19.000 -0.295 0.000 1.056 176 A HN 0.061 nan 8.150 nan 0.000 0.489 177 K N -0.365 120.009 120.400 -0.044 0.000 2.356 177 K HA 0.136 4.474 4.320 0.029 0.000 0.195 177 K C 0.460 177.036 176.600 -0.039 0.000 1.037 177 K CA 1.315 57.626 56.287 0.038 0.000 1.014 177 K CB 0.268 32.778 32.500 0.017 0.000 0.815 177 K HN 0.918 nan 8.250 nan 0.000 0.507 178 T N -4.177 110.173 114.554 -0.341 0.000 2.864 178 T HA 0.284 4.652 4.350 0.029 0.000 0.299 178 T C 0.486 174.700 174.700 -0.810 0.000 1.166 178 T CA -0.868 61.009 62.100 -0.370 0.000 1.007 178 T CB 0.608 69.385 68.868 -0.153 0.000 1.219 178 T HN -0.061 nan 8.240 nan 0.000 0.506 179 F N 1.806 121.392 119.950 -0.606 0.000 2.102 179 F HA 0.119 4.663 4.527 0.028 0.000 0.298 179 F C 2.614 178.212 175.800 -0.336 0.000 1.105 179 F CA 2.106 59.818 58.000 -0.480 0.000 1.239 179 F CB -0.833 38.107 39.000 -0.100 0.000 0.991 179 F HN 0.797 nan 8.300 nan 0.000 0.474 180 A N -0.020 122.723 122.820 -0.128 0.000 1.948 180 A HA -0.301 4.036 4.320 0.029 0.000 0.220 180 A C 2.264 179.669 177.584 -0.299 0.000 1.177 180 A CA 2.048 53.983 52.037 -0.169 0.000 0.636 180 A CB -1.106 17.861 19.000 -0.054 0.000 0.815 180 A HN 0.646 nan 8.150 nan 0.000 0.449 181 E N -0.225 119.780 120.200 -0.326 0.000 2.107 181 E HA -0.053 4.315 4.350 0.029 0.000 0.191 181 E C 2.087 178.449 176.600 -0.397 0.000 0.982 181 E CA 0.881 57.097 56.400 -0.306 0.000 0.809 181 E CB -0.252 29.302 29.700 -0.244 0.000 0.756 181 E HN 0.522 nan 8.360 nan 0.000 0.459 182 A N 1.215 123.686 122.820 -0.583 0.000 1.933 182 A HA -0.143 4.194 4.320 0.029 0.000 0.218 182 A C 2.118 179.399 177.584 -0.505 0.000 1.175 182 A CA 1.130 52.843 52.037 -0.540 0.000 0.628 182 A CB -0.560 18.030 19.000 -0.684 0.000 0.814 182 A HN 0.379 nan 8.150 nan 0.000 0.444 183 L N -0.129 120.700 121.223 -0.656 0.000 2.056 183 L HA -0.076 4.281 4.340 0.029 0.000 0.207 183 L C 2.436 179.129 176.870 -0.295 0.000 1.078 183 L CA 2.324 56.856 54.840 -0.513 0.000 0.749 183 L CB -0.658 41.033 42.059 -0.615 0.000 0.901 183 L HN 0.485 nan 8.230 nan 0.000 0.433 184 R N -0.369 119.980 120.500 -0.252 0.000 2.073 184 R HA -0.163 4.194 4.340 0.029 0.000 0.234 184 R C 2.359 178.565 176.300 -0.156 0.000 1.134 184 R CA 2.142 58.152 56.100 -0.149 0.000 0.952 184 R CB -0.428 29.801 30.300 -0.118 0.000 0.850 184 R HN 0.441 nan 8.270 nan 0.000 0.433 185 I N 0.278 120.685 120.570 -0.271 0.000 2.208 185 I HA -0.213 3.974 4.170 0.029 0.000 0.245 185 I C 2.442 178.396 176.117 -0.273 0.000 1.097 185 I CA 1.551 62.587 61.300 -0.439 0.000 1.363 185 I CB -0.618 37.023 38.000 -0.597 0.000 1.051 185 I HN 0.472 nan 8.210 nan 0.000 0.413 186 G N 0.469 109.129 108.800 -0.233 0.000 2.418 186 G HA2 -0.287 3.690 3.960 0.029 0.000 0.217 186 G HA3 -0.287 3.690 3.960 0.029 0.000 0.217 186 G C 1.804 176.641 174.900 -0.106 0.000 1.158 186 G CA 1.094 46.096 45.100 -0.164 0.000 0.771 186 G HN 0.514 nan 8.290 nan 0.000 0.545 187 S N 0.829 116.460 115.700 -0.115 0.000 2.368 187 S HA -0.095 4.393 4.470 0.029 0.000 0.225 187 S C 1.993 176.580 174.600 -0.021 0.000 1.030 187 S CA 1.695 59.834 58.200 -0.102 0.000 0.999 187 S CB -0.428 62.751 63.200 -0.034 0.000 0.844 187 S HN 0.561 nan 8.310 nan 0.000 0.459 188 E N 0.932 121.185 120.200 0.087 0.000 2.118 188 E HA -0.085 4.282 4.350 0.029 0.000 0.195 188 E C 2.151 178.844 176.600 0.154 0.000 0.992 188 E CA 1.338 57.852 56.400 0.192 0.000 0.804 188 E CB -0.431 29.411 29.700 0.238 0.000 0.741 188 E HN 0.433 nan 8.360 nan 0.000 0.458 189 V N 0.639 120.620 119.914 0.112 0.000 2.295 189 V HA -0.280 3.858 4.120 0.029 0.000 0.246 189 V C 2.043 178.175 176.094 0.064 0.000 1.049 189 V CA 1.932 64.291 62.300 0.098 0.000 1.024 189 V CB -0.619 31.249 31.823 0.075 0.000 0.648 189 V HN 0.308 nan 8.190 nan 0.000 0.447 190 Y N 1.035 121.269 120.300 -0.110 0.000 2.128 190 Y HA -0.325 4.243 4.550 0.029 0.000 0.284 190 Y C 2.561 178.376 175.900 -0.141 0.000 1.154 190 Y CA 2.262 60.265 58.100 -0.163 0.000 1.149 190 Y CB -0.562 37.734 38.460 -0.273 0.000 0.976 190 Y HN 0.430 nan 8.280 nan 0.000 0.505 191 H N -0.769 118.332 119.070 0.052 0.000 2.353 191 H HA -0.164 4.409 4.556 0.029 0.000 0.300 191 H C 2.132 177.413 175.328 -0.080 0.000 1.090 191 H CA 1.386 57.412 56.048 -0.037 0.000 1.327 191 H CB -0.145 29.645 29.762 0.046 0.000 1.383 191 H HN 0.375 nan 8.280 nan 0.000 0.508 192 N N 0.608 119.356 118.700 0.081 0.000 2.166 192 N HA -0.136 4.621 4.740 0.029 0.000 0.186 192 N C 1.996 177.493 175.510 -0.021 0.000 1.019 192 N CA 0.899 53.968 53.050 0.031 0.000 0.856 192 N CB -0.156 38.355 38.487 0.040 0.000 0.993 192 N HN 0.236 nan 8.380 nan 0.000 0.426 193 L N 1.904 123.088 121.223 -0.066 0.000 2.056 193 L HA -0.082 4.276 4.340 0.029 0.000 0.207 193 L C 2.167 178.955 176.870 -0.136 0.000 1.078 193 L CA 1.703 56.486 54.840 -0.095 0.000 0.749 193 L CB -0.346 41.643 42.059 -0.118 0.000 0.901 193 L HN -0.057 nan 8.230 nan 0.000 0.433 194 K N -0.664 119.591 120.400 -0.241 0.000 2.057 194 K HA -0.181 4.157 4.320 0.029 0.000 0.207 194 K C 2.355 178.905 176.600 -0.083 0.000 1.049 194 K CA 1.613 57.768 56.287 -0.220 0.000 0.931 194 K CB -0.229 32.072 32.500 -0.331 0.000 0.714 194 K HN 0.610 nan 8.250 nan 0.000 0.440 195 S N 0.977 116.647 115.700 -0.049 0.000 2.368 195 S HA -0.128 4.359 4.470 0.029 0.000 0.225 195 S C 2.035 176.629 174.600 -0.010 0.000 1.030 195 S CA 0.948 59.136 58.200 -0.019 0.000 0.999 195 S CB -0.455 62.740 63.200 -0.008 0.000 0.844 195 S HN 0.264 nan 8.310 nan 0.000 0.459 196 L N 0.926 122.144 121.223 -0.008 0.000 2.083 196 L HA -0.084 4.273 4.340 0.029 0.000 0.209 196 L C 3.013 179.908 176.870 0.043 0.000 1.083 196 L CA 1.646 56.489 54.840 0.005 0.000 0.752 196 L CB -1.222 40.843 42.059 0.009 0.000 0.899 196 L HN 0.400 nan 8.230 nan 0.000 0.433 197 T N -0.393 114.205 114.554 0.073 0.000 2.708 197 T HA -0.205 4.162 4.350 0.029 0.000 0.266 197 T C 1.933 176.744 174.700 0.184 0.000 1.037 197 T CA 1.393 63.614 62.100 0.203 0.000 1.146 197 T CB -0.059 68.851 68.868 0.071 0.000 0.865 197 T HN 0.248 nan 8.240 nan 0.000 0.435 198 K N 1.143 121.584 120.400 0.068 0.000 2.057 198 K HA -0.117 4.220 4.320 0.029 0.000 0.207 198 K C 2.369 178.979 176.600 0.017 0.000 1.049 198 K CA 1.305 57.618 56.287 0.043 0.000 0.931 198 K CB -0.114 32.394 32.500 0.014 0.000 0.714 198 K HN 0.408 nan 8.250 nan 0.000 0.440 199 K N 1.162 121.558 120.400 -0.007 0.000 2.026 199 K HA -0.175 4.163 4.320 0.029 0.000 0.208 199 K C 1.926 178.466 176.600 -0.101 0.000 1.048 199 K CA 1.542 57.804 56.287 -0.043 0.000 0.929 199 K CB -0.057 32.419 32.500 -0.040 0.000 0.713 199 K HN 0.032 nan 8.250 nan 0.000 0.439 200 R N -1.142 119.257 120.500 -0.168 0.000 2.140 200 R HA 0.022 4.379 4.340 0.029 0.000 0.213 200 R C 1.314 177.264 176.300 -0.583 0.000 1.059 200 R CA 0.936 56.790 56.100 -0.411 0.000 1.000 200 R CB 0.047 29.955 30.300 -0.652 0.000 0.910 200 R HN 0.290 nan 8.270 nan 0.000 0.455 201 Y N -0.286 119.997 120.300 -0.029 0.000 2.467 201 Y HA 0.355 4.923 4.550 0.030 0.000 0.250 201 Y C 0.836 176.724 175.900 -0.021 0.000 1.155 201 Y CA 0.197 58.281 58.100 -0.026 0.000 1.249 201 Y CB 1.178 39.620 38.460 -0.031 0.000 1.146 201 Y HN 0.141 nan 8.280 nan 0.000 0.524 202 G N 0.088 108.931 108.800 0.072 0.000 2.697 202 G HA2 0.071 4.048 3.960 0.029 0.000 0.686 202 G HA3 0.071 4.048 3.960 0.029 0.000 0.686 202 G C 0.692 175.622 174.900 0.050 0.000 1.179 202 G CA -0.536 44.591 45.100 0.046 0.000 0.765 202 G HN 0.410 nan 8.290 nan 0.000 0.649 203 A N 0.990 123.826 122.820 0.028 0.000 1.927 203 A HA -0.013 4.325 4.320 0.029 0.000 0.220 203 A C 2.844 180.444 177.584 0.026 0.000 1.185 203 A CA 3.389 55.440 52.037 0.023 0.000 0.639 203 A CB -0.946 18.062 19.000 0.014 0.000 0.820 203 A HN 2.265 nan 8.150 nan 0.000 0.451 204 S N 0.432 116.149 115.700 0.027 0.000 2.420 204 S HA -0.050 4.437 4.470 0.029 0.000 0.237 204 S C 1.938 176.553 174.600 0.025 0.000 1.023 204 S CA 1.204 59.418 58.200 0.024 0.000 0.991 204 S CB -0.679 62.535 63.200 0.024 0.000 0.792 204 S HN 0.970 nan 8.310 nan 0.000 0.488 205 A N 1.609 124.452 122.820 0.038 0.000 2.121 205 A HA 0.253 4.590 4.320 0.029 0.000 0.218 205 A C 2.209 179.799 177.584 0.009 0.000 1.154 205 A CA 1.178 53.233 52.037 0.030 0.000 0.679 205 A CB -1.246 17.803 19.000 0.082 0.000 0.795 205 A HN 0.593 nan 8.150 nan 0.000 0.458 206 G N -0.050 108.759 108.800 0.014 0.000 2.484 206 G HA2 -0.065 3.912 3.960 0.029 0.000 0.218 206 G HA3 -0.065 3.912 3.960 0.029 0.000 0.218 206 G C 0.554 175.462 174.900 0.014 0.000 1.130 206 G CA 0.075 45.176 45.100 0.002 0.000 0.784 206 G HN 0.681 nan 8.290 nan 0.000 0.543 207 N N -0.068 118.644 118.700 0.020 0.000 2.395 207 N HA 0.331 5.089 4.740 0.029 0.000 0.246 207 N C 0.038 175.569 175.510 0.034 0.000 1.246 207 N CA -0.058 53.009 53.050 0.028 0.000 0.879 207 N CB 1.596 40.097 38.487 0.023 0.000 1.098 207 N HN 0.155 nan 8.380 nan 0.000 0.444 208 V N -0.931 119.013 119.914 0.049 0.000 2.834 208 V HA 0.808 4.945 4.120 0.029 0.000 0.313 208 V C 0.877 176.991 176.094 0.032 0.000 1.060 208 V CA -0.814 61.521 62.300 0.059 0.000 0.989 208 V CB 1.168 33.052 31.823 0.102 0.000 1.041 208 V HN 0.636 nan 8.190 nan 0.000 0.459 209 G N 0.853 109.665 108.800 0.020 0.000 2.525 209 G HA2 0.288 4.266 3.960 0.029 0.000 0.287 209 G HA3 0.288 4.266 3.960 0.029 0.000 0.287 209 G C 0.238 175.118 174.900 -0.033 0.000 1.350 209 G CA 0.032 45.115 45.100 -0.027 0.000 1.039 209 G HN 0.786 nan 8.290 nan 0.000 0.513 210 D N -0.181 120.168 120.400 -0.084 0.000 2.190 210 D HA -0.104 4.553 4.640 0.029 0.000 0.200 210 D C 1.946 178.229 176.300 -0.029 0.000 0.992 210 D CA 1.334 55.295 54.000 -0.065 0.000 0.854 210 D CB 0.161 40.897 40.800 -0.107 0.000 0.936 210 D HN 0.674 nan 8.370 nan 0.000 0.462 211 E N -1.013 119.178 120.200 -0.015 0.000 2.476 211 E HA 0.324 4.692 4.350 0.029 0.000 0.196 211 E C 1.193 177.827 176.600 0.055 0.000 1.029 211 E CA 0.322 56.754 56.400 0.053 0.000 0.896 211 E CB 0.800 30.578 29.700 0.130 0.000 1.012 211 E HN 0.229 nan 8.360 nan 0.000 0.475 212 G N 1.210 110.036 108.800 0.043 0.000 2.175 212 G HA2 -0.242 3.736 3.960 0.029 0.000 0.244 212 G HA3 -0.242 3.736 3.960 0.029 0.000 0.244 212 G C 0.509 175.494 174.900 0.142 0.000 0.982 212 G CA -0.254 44.878 45.100 0.055 0.000 0.641 212 G HN 0.497 nan 8.290 nan 0.000 0.527 213 G N -0.807 108.078 108.800 0.142 0.000 2.502 213 G HA2 0.778 4.755 3.960 0.029 0.000 0.305 213 G HA3 0.778 4.755 3.960 0.029 0.000 0.305 213 G C 0.483 175.470 174.900 0.146 0.000 1.190 213 G CA 0.269 45.501 45.100 0.220 0.000 0.933 213 G HN 1.504 nan 8.290 nan 0.000 0.503 214 V N -2.529 117.448 119.914 0.105 0.000 3.170 214 V HA 0.831 4.968 4.120 0.029 0.000 0.309 214 V C 0.428 176.523 176.094 0.002 0.000 1.071 214 V CA -0.387 61.927 62.300 0.023 0.000 1.063 214 V CB 1.515 33.314 31.823 -0.040 0.000 1.123 214 V HN 1.530 nan 8.190 nan 0.000 0.464 215 A N 2.421 125.221 122.820 -0.033 0.000 3.307 215 A HA 0.690 5.028 4.320 0.029 0.000 0.289 215 A C -2.394 175.124 177.584 -0.109 0.000 1.138 215 A CA -0.999 51.012 52.037 -0.043 0.000 0.860 215 A CB -0.195 18.820 19.000 0.025 0.000 1.318 215 A HN 0.794 nan 8.150 nan 0.000 0.551 216 P HA 0.165 nan 4.420 nan 0.000 0.275 216 P C -0.440 176.677 177.300 -0.305 0.000 1.266 216 P CA -0.377 62.507 63.100 -0.360 0.000 0.793 216 P CB 0.482 31.657 31.700 -0.874 0.000 1.074 217 N N 0.354 118.910 118.700 -0.239 0.000 2.605 217 N HA 0.228 4.985 4.740 0.029 0.000 0.258 217 N C -0.255 175.178 175.510 -0.128 0.000 1.156 217 N CA -0.272 52.706 53.050 -0.120 0.000 1.008 217 N CB -0.396 38.074 38.487 -0.028 0.000 1.354 217 N HN 0.303 nan 8.380 nan 0.000 0.509 218 I N 1.559 122.027 120.570 -0.169 0.000 2.488 218 I HA 0.052 4.239 4.170 0.029 0.000 0.299 218 I C 1.294 177.376 176.117 -0.058 0.000 0.984 218 I CA -0.437 60.788 61.300 -0.126 0.000 1.250 218 I CB 1.733 39.607 38.000 -0.210 0.000 1.389 218 I HN 0.338 nan 8.210 nan 0.000 0.488 219 Q N 2.349 122.136 119.800 -0.021 0.000 2.349 219 Q HA 0.118 4.475 4.340 0.029 0.000 0.209 219 Q C 0.569 176.559 176.000 -0.016 0.000 0.920 219 Q CA 0.646 56.440 55.803 -0.016 0.000 0.901 219 Q CB 0.427 29.166 28.738 0.003 0.000 1.021 219 Q HN 0.830 nan 8.270 nan 0.000 0.519 220 T N -3.931 110.614 114.554 -0.014 0.000 2.916 220 T HA 0.699 5.066 4.350 0.029 0.000 0.292 220 T C 0.797 175.491 174.700 -0.011 0.000 1.064 220 T CA -0.213 61.886 62.100 -0.003 0.000 1.011 220 T CB 1.831 70.707 68.868 0.013 0.000 1.152 220 T HN -0.031 nan 8.240 nan 0.000 0.510 221 A N 0.439 123.276 122.820 0.029 0.000 1.969 221 A HA 0.054 4.391 4.320 0.029 0.000 0.218 221 A C 2.021 179.586 177.584 -0.031 0.000 1.169 221 A CA 1.533 53.609 52.037 0.065 0.000 0.635 221 A CB -1.029 18.047 19.000 0.127 0.000 0.810 221 A HN 0.912 nan 8.150 nan 0.000 0.445 222 E N -0.243 119.961 120.200 0.007 0.000 2.106 222 E HA -0.152 4.215 4.350 0.029 0.000 0.192 222 E C 1.931 178.532 176.600 0.001 0.000 0.984 222 E CA 1.219 57.645 56.400 0.043 0.000 0.806 222 E CB -0.150 29.631 29.700 0.135 0.000 0.750 222 E HN 0.784 nan 8.360 nan 0.000 0.458 223 E N 0.162 120.352 120.200 -0.016 0.000 2.038 223 E HA -0.253 4.114 4.350 0.029 0.000 0.195 223 E C 1.990 178.534 176.600 -0.095 0.000 1.000 223 E CA 1.197 57.586 56.400 -0.018 0.000 0.803 223 E CB -0.123 29.575 29.700 -0.002 0.000 0.750 223 E HN 0.260 nan 8.360 nan 0.000 0.448 224 A N 0.873 123.553 122.820 -0.232 0.000 1.858 224 A HA -0.175 4.163 4.320 0.029 0.000 0.216 224 A C 2.232 179.577 177.584 -0.400 0.000 1.190 224 A CA 1.431 53.196 52.037 -0.454 0.000 0.617 224 A CB -0.813 17.627 19.000 -0.934 0.000 0.827 224 A HN 0.294 nan 8.150 nan 0.000 0.443 225 L N -0.369 120.626 121.223 -0.378 0.000 2.042 225 L HA -0.229 4.128 4.340 0.029 0.000 0.210 225 L C 2.175 178.955 176.870 -0.149 0.000 1.076 225 L CA 1.628 56.219 54.840 -0.415 0.000 0.749 225 L CB -0.711 40.673 42.059 -1.124 0.000 0.893 225 L HN 0.285 nan 8.230 nan 0.000 0.432 226 D N -0.172 120.220 120.400 -0.014 0.000 2.123 226 D HA -0.188 4.469 4.640 0.029 0.000 0.196 226 D C 2.067 178.397 176.300 0.051 0.000 0.992 226 D CA 1.049 55.120 54.000 0.118 0.000 0.833 226 D CB -0.224 40.643 40.800 0.112 0.000 0.954 226 D HN 0.117 nan 8.370 nan 0.000 0.455 227 L N 0.938 122.158 121.223 -0.005 0.000 1.989 227 L HA -0.152 4.205 4.340 0.029 0.000 0.211 227 L C 2.151 179.017 176.870 -0.008 0.000 1.071 227 L CA 1.501 56.339 54.840 -0.002 0.000 0.749 227 L CB -0.599 41.446 42.059 -0.023 0.000 0.890 227 L HN 0.031 nan 8.230 nan 0.000 0.431 228 I N -1.642 118.907 120.570 -0.036 0.000 2.226 228 I HA -0.291 3.896 4.170 0.029 0.000 0.245 228 I C 2.355 178.494 176.117 0.036 0.000 1.100 228 I CA 1.241 62.536 61.300 -0.007 0.000 1.374 228 I CB -0.440 37.553 38.000 -0.013 0.000 1.057 228 I HN 0.113 nan 8.210 nan 0.000 0.413 229 V N 0.860 120.814 119.914 0.067 0.000 2.332 229 V HA -0.306 3.832 4.120 0.029 0.000 0.248 229 V C 2.096 178.226 176.094 0.060 0.000 1.055 229 V CA 2.015 64.372 62.300 0.094 0.000 1.038 229 V CB -0.685 31.233 31.823 0.159 0.000 0.651 229 V HN 0.406 nan 8.190 nan 0.000 0.450 230 D N 0.360 120.788 120.400 0.048 0.000 2.117 230 D HA -0.131 4.527 4.640 0.029 0.000 0.197 230 D C 2.231 178.544 176.300 0.022 0.000 0.987 230 D CA 1.661 55.679 54.000 0.030 0.000 0.829 230 D CB -0.313 40.501 40.800 0.023 0.000 0.961 230 D HN 0.454 nan 8.370 nan 0.000 0.460 231 A N 0.598 123.432 122.820 0.023 0.000 1.902 231 A HA -0.130 4.207 4.320 0.029 0.000 0.217 231 A C 2.371 179.978 177.584 0.038 0.000 1.181 231 A CA 0.870 52.920 52.037 0.022 0.000 0.623 231 A CB -0.671 18.337 19.000 0.014 0.000 0.818 231 A HN 0.195 nan 8.150 nan 0.000 0.443 232 I N -0.591 120.009 120.570 0.049 0.000 2.226 232 I HA -0.256 3.932 4.170 0.029 0.000 0.245 232 I C 2.522 178.659 176.117 0.033 0.000 1.100 232 I CA 1.783 63.125 61.300 0.070 0.000 1.374 232 I CB -0.211 37.833 38.000 0.075 0.000 1.057 232 I HN 0.347 nan 8.210 nan 0.000 0.413 233 K N 1.264 121.675 120.400 0.018 0.000 2.002 233 K HA -0.205 4.133 4.320 0.029 0.000 0.209 233 K C 2.254 178.834 176.600 -0.033 0.000 1.048 233 K CA 1.609 57.892 56.287 -0.007 0.000 0.930 233 K CB -0.176 32.327 32.500 0.004 0.000 0.714 233 K HN 0.288 nan 8.250 nan 0.000 0.438 234 A N 0.926 123.735 122.820 -0.018 0.000 1.940 234 A HA -0.132 4.205 4.320 0.029 0.000 0.219 234 A C 2.214 179.770 177.584 -0.047 0.000 1.176 234 A CA 2.016 54.038 52.037 -0.024 0.000 0.631 234 A CB -0.700 18.296 19.000 -0.006 0.000 0.814 234 A HN 0.493 nan 8.150 nan 0.000 0.446 235 A N -1.908 120.884 122.820 -0.045 0.000 2.167 235 A HA 0.393 4.731 4.320 0.029 0.000 0.214 235 A C 1.821 179.161 177.584 -0.406 0.000 1.151 235 A CA 1.256 53.237 52.037 -0.093 0.000 0.735 235 A CB -0.956 18.106 19.000 0.104 0.000 0.802 235 A HN 1.976 nan 8.150 nan 0.000 0.467 236 G N -1.044 107.567 108.800 -0.314 0.000 2.160 236 G HA2 -0.233 3.745 3.960 0.029 0.000 0.244 236 G HA3 -0.233 3.745 3.960 0.029 0.000 0.244 236 G C 0.201 174.823 174.900 -0.463 0.000 1.022 236 G CA 0.441 45.334 45.100 -0.345 0.000 0.741 236 G HN 0.701 nan 8.290 nan 0.000 0.508 237 H N 0.260 119.332 119.070 0.002 0.000 2.486 237 H HA 0.203 4.776 4.556 0.029 0.000 0.284 237 H C 0.313 175.644 175.328 0.005 0.000 1.103 237 H CA -0.198 55.850 56.048 -0.000 0.000 1.089 237 H CB 0.161 29.918 29.762 -0.008 0.000 1.603 237 H HN 0.520 nan 8.280 nan 0.000 0.557 238 D N 0.465 120.907 120.400 0.069 0.000 2.586 238 D HA 0.188 4.845 4.640 0.029 0.000 0.234 238 D C 1.484 177.820 176.300 0.059 0.000 1.132 238 D CA 1.718 55.751 54.000 0.055 0.000 0.860 238 D CB 0.492 41.309 40.800 0.027 0.000 1.159 238 D HN 0.498 nan 8.370 nan 0.000 0.490 239 G N 2.017 110.851 108.800 0.057 0.000 2.199 239 G HA2 -0.393 3.584 3.960 0.029 0.000 0.254 239 G HA3 -0.393 3.584 3.960 0.029 0.000 0.254 239 G C 0.972 175.905 174.900 0.055 0.000 0.982 239 G CA 0.318 45.449 45.100 0.051 0.000 0.632 239 G HN 0.542 nan 8.290 nan 0.000 0.529 240 K N -0.588 119.850 120.400 0.064 0.000 2.355 240 K HA 0.448 4.785 4.320 0.029 0.000 0.198 240 K C 0.195 176.804 176.600 0.015 0.000 1.039 240 K CA 0.468 56.783 56.287 0.048 0.000 1.075 240 K CB 1.536 34.066 32.500 0.049 0.000 0.870 240 K HN 0.268 nan 8.250 nan 0.000 0.540 241 V N 2.784 122.709 119.914 0.019 0.000 2.531 241 V HA 0.272 4.409 4.120 0.029 0.000 0.301 241 V C -0.435 175.651 176.094 -0.013 0.000 1.034 241 V CA -1.081 61.207 62.300 -0.020 0.000 0.865 241 V CB 1.645 33.462 31.823 -0.011 0.000 0.995 241 V HN 0.010 nan 8.190 nan 0.000 0.424 242 K N 4.005 124.367 120.400 -0.062 0.000 2.211 242 K HA 0.727 5.065 4.320 0.029 0.000 0.237 242 K C -0.766 175.788 176.600 -0.077 0.000 1.002 242 K CA -0.751 55.511 56.287 -0.042 0.000 0.885 242 K CB 2.478 34.960 32.500 -0.030 0.000 1.136 242 K HN 0.481 nan 8.250 nan 0.000 0.448 243 I N 0.150 120.714 120.570 -0.010 0.000 2.493 243 I HA 0.396 4.584 4.170 0.029 0.000 0.298 243 I C 0.412 176.549 176.117 0.033 0.000 0.998 243 I CA -0.719 60.588 61.300 0.011 0.000 1.137 243 I CB 2.125 40.166 38.000 0.068 0.000 1.310 243 I HN 0.576 nan 8.210 nan 0.000 0.445 244 G N 6.195 115.030 108.800 0.059 0.000 2.495 244 G HA2 0.788 4.766 3.960 0.029 0.000 0.318 244 G HA3 0.788 4.766 3.960 0.029 0.000 0.318 244 G C -1.158 173.744 174.900 0.003 0.000 1.257 244 G CA -0.469 44.721 45.100 0.149 0.000 0.962 244 G HN 0.410 nan 8.290 nan 0.000 0.483 245 L N 1.107 122.270 121.223 -0.101 0.000 2.370 245 L HA 0.505 4.862 4.340 0.029 0.000 0.266 245 L C -1.302 175.411 176.870 -0.261 0.000 1.002 245 L CA -1.035 53.634 54.840 -0.285 0.000 0.818 245 L CB 2.810 44.620 42.059 -0.414 0.000 1.325 245 L HN 0.422 nan 8.230 nan 0.000 0.418 246 D N 0.389 120.614 120.400 -0.292 0.000 2.446 246 D HA 0.274 4.931 4.640 0.029 0.000 0.251 246 D C 0.409 176.565 176.300 -0.241 0.000 1.137 246 D CA -0.451 53.422 54.000 -0.212 0.000 0.890 246 D CB 1.405 42.141 40.800 -0.107 0.000 1.071 246 D HN 0.500 nan 8.370 nan 0.000 0.528 247 C N 2.937 122.073 119.300 -0.273 0.000 2.450 247 C HA 0.250 4.727 4.460 0.029 0.000 0.279 247 C C 1.745 176.669 174.990 -0.110 0.000 1.335 247 C CA 0.467 59.373 59.018 -0.187 0.000 1.749 247 C CB -1.302 26.300 27.740 -0.231 0.000 1.963 247 C HN 0.891 nan 8.230 nan 0.000 0.501 248 A N 1.348 124.057 122.820 -0.186 0.000 2.704 248 A HA -0.240 4.098 4.320 0.029 0.000 0.299 248 A C 1.667 179.001 177.584 -0.417 0.000 1.507 248 A CA 0.979 52.892 52.037 -0.208 0.000 0.776 248 A CB -1.878 17.037 19.000 -0.143 0.000 1.027 248 A HN 1.098 nan 8.150 nan 0.000 0.475 249 S N -0.952 114.409 115.700 -0.564 0.000 2.440 249 S HA -0.141 4.346 4.470 0.029 0.000 0.238 249 S C 1.698 175.739 174.600 -0.931 0.000 1.010 249 S CA 1.622 59.141 58.200 -1.136 0.000 0.972 249 S CB -0.493 62.280 63.200 -0.712 0.000 0.774 249 S HN 1.048 nan 8.310 nan 0.000 0.501 250 S N 1.668 117.070 115.700 -0.497 0.000 2.442 250 S HA -0.042 4.445 4.470 0.029 0.000 0.236 250 S C 1.729 176.115 174.600 -0.357 0.000 1.007 250 S CA 0.963 58.972 58.200 -0.317 0.000 0.965 250 S CB -0.327 62.760 63.200 -0.188 0.000 0.773 250 S HN 0.603 nan 8.310 nan 0.000 0.504 251 E N 0.602 120.479 120.200 -0.538 0.000 2.347 251 E HA -0.058 4.310 4.350 0.029 0.000 0.196 251 E C 0.669 176.841 176.600 -0.714 0.000 1.008 251 E CA 0.682 56.767 56.400 -0.525 0.000 0.852 251 E CB -0.032 29.377 29.700 -0.486 0.000 0.783 251 E HN 0.843 nan 8.360 nan 0.000 0.505 252 F N -2.447 117.189 119.950 -0.523 0.000 2.775 252 F HA 0.336 4.880 4.527 0.030 0.000 0.313 252 F C -0.012 175.633 175.800 -0.259 0.000 1.121 252 F CA -1.281 56.400 58.000 -0.532 0.000 1.206 252 F CB -0.402 38.226 39.000 -0.620 0.000 1.052 252 F HN -0.279 nan 8.300 nan 0.000 0.524 253 F N 3.965 123.653 119.950 -0.436 0.000 2.445 253 F HA 0.600 5.144 4.527 0.027 0.000 0.359 253 F C -0.339 175.229 175.800 -0.386 0.000 1.101 253 F CA -0.824 56.856 58.000 -0.534 0.000 1.177 253 F CB 0.479 39.170 39.000 -0.516 0.000 1.110 253 F HN -0.003 nan 8.300 nan 0.000 0.522 254 K N 5.573 125.365 120.400 -1.013 0.000 2.535 254 K HA 0.210 4.547 4.320 0.029 0.000 0.250 254 K C -0.983 175.280 176.600 -0.562 0.000 0.948 254 K CA -0.831 55.046 56.287 -0.684 0.000 0.796 254 K CB 1.612 33.840 32.500 -0.453 0.000 1.216 254 K HN 0.583 nan 8.250 nan 0.000 0.432 255 D N 2.053 122.178 120.400 -0.459 0.000 2.699 255 D HA -0.195 4.462 4.640 0.029 0.000 0.239 255 D C 0.726 176.836 176.300 -0.317 0.000 1.136 255 D CA 1.610 55.464 54.000 -0.245 0.000 0.668 255 D CB -0.637 40.166 40.800 0.004 0.000 1.060 255 D HN 1.143 nan 8.370 nan 0.000 0.429 256 G N -0.623 107.775 108.800 -0.669 0.000 2.189 256 G HA2 -0.353 3.625 3.960 0.029 0.000 0.267 256 G HA3 -0.353 3.625 3.960 0.029 0.000 0.267 256 G C 0.381 175.190 174.900 -0.152 0.000 0.975 256 G CA 1.108 46.051 45.100 -0.262 0.000 0.644 256 G HN 0.398 nan 8.290 nan 0.000 0.537 257 K N -0.752 119.426 120.400 -0.370 0.000 2.295 257 K HA 0.633 4.971 4.320 0.029 0.000 0.239 257 K C -1.096 175.330 176.600 -0.291 0.000 0.991 257 K CA -0.871 55.388 56.287 -0.046 0.000 0.845 257 K CB 1.439 34.105 32.500 0.276 0.000 1.197 257 K HN 0.112 nan 8.250 nan 0.000 0.441 258 Y N 0.403 120.800 120.300 0.161 0.000 2.334 258 Y HA 0.128 4.695 4.550 0.029 0.000 0.336 258 Y C 0.067 175.911 175.900 -0.093 0.000 0.960 258 Y CA -0.834 57.367 58.100 0.169 0.000 1.164 258 Y CB 1.274 39.943 38.460 0.350 0.000 1.155 258 Y HN 0.435 nan 8.280 nan 0.000 0.478 259 D N 4.090 124.342 120.400 -0.247 0.000 2.456 259 D HA 0.170 4.828 4.640 0.029 0.000 0.219 259 D C 0.576 176.739 176.300 -0.228 0.000 1.126 259 D CA 0.064 53.709 54.000 -0.593 0.000 0.890 259 D CB 0.746 40.891 40.800 -1.092 0.000 1.025 259 D HN 0.656 nan 8.370 nan 0.000 0.511 260 L N 2.074 123.170 121.223 -0.212 0.000 2.362 260 L HA -0.042 4.316 4.340 0.029 0.000 0.219 260 L C 1.096 177.898 176.870 -0.114 0.000 1.134 260 L CA 0.758 55.430 54.840 -0.281 0.000 0.807 260 L CB 0.078 41.988 42.059 -0.247 0.000 0.927 260 L HN 0.330 nan 8.230 nan 0.000 0.447 261 D N -0.587 119.793 120.400 -0.033 0.000 2.755 261 D HA 0.004 4.662 4.640 0.029 0.000 0.257 261 D C 1.364 177.652 176.300 -0.021 0.000 1.291 261 D CA -0.461 53.525 54.000 -0.024 0.000 0.836 261 D CB 0.151 40.970 40.800 0.033 0.000 1.059 261 D HN 0.235 nan 8.370 nan 0.000 0.486 262 F N 0.115 120.001 119.950 -0.107 0.000 2.529 262 F HA 0.038 4.582 4.527 0.027 0.000 0.297 262 F C 1.434 177.228 175.800 -0.010 0.000 1.114 262 F CA 0.727 58.690 58.000 -0.061 0.000 1.467 262 F CB -0.139 38.849 39.000 -0.020 0.000 1.096 262 F HN -0.129 nan 8.300 nan 0.000 0.586 263 K N 0.150 120.140 120.400 -0.684 0.000 2.314 263 K HA -0.037 4.300 4.320 0.029 0.000 0.198 263 K C 0.337 176.806 176.600 -0.218 0.000 1.045 263 K CA 0.126 56.077 56.287 -0.560 0.000 0.988 263 K CB -0.180 31.959 32.500 -0.603 0.000 0.783 263 K HN 0.110 nan 8.250 nan 0.000 0.484 264 N N 1.454 120.079 118.700 -0.124 0.000 2.411 264 N HA 0.039 4.796 4.740 0.029 0.000 0.259 264 N C -2.100 173.422 175.510 0.020 0.000 1.103 264 N CA -2.009 51.021 53.050 -0.032 0.000 0.954 264 N CB 1.343 39.834 38.487 0.006 0.000 1.085 264 N HN -0.126 nan 8.380 nan 0.000 0.485 265 P HA -0.001 nan 4.420 nan 0.000 0.226 265 P C -0.449 176.891 177.300 0.068 0.000 1.153 265 P CA 1.029 64.157 63.100 0.045 0.000 0.777 265 P CB 0.258 31.975 31.700 0.028 0.000 0.794 266 N N -0.877 117.859 118.700 0.061 0.000 2.458 266 N HA 0.101 4.859 4.740 0.029 0.000 0.274 266 N C -0.271 175.297 175.510 0.097 0.000 1.242 266 N CA -0.135 52.954 53.050 0.066 0.000 0.904 266 N CB 0.036 38.546 38.487 0.038 0.000 1.206 266 N HN -0.091 nan 8.380 nan 0.000 0.510 267 S N 0.483 116.281 115.700 0.163 0.000 2.562 267 S HA -0.038 4.450 4.470 0.029 0.000 0.281 267 S C -0.179 174.577 174.600 0.260 0.000 1.333 267 S CA -0.373 57.982 58.200 0.257 0.000 1.052 267 S CB 0.461 63.879 63.200 0.364 0.000 0.884 267 S HN 0.252 nan 8.310 nan 0.000 0.506 268 D N 3.252 123.773 120.400 0.202 0.000 2.352 268 D HA 0.167 4.824 4.640 0.029 0.000 0.245 268 D C 0.994 177.158 176.300 -0.228 0.000 1.224 268 D CA -0.191 53.819 54.000 0.016 0.000 0.879 268 D CB 0.685 41.500 40.800 0.025 0.000 1.057 268 D HN 0.448 nan 8.370 nan 0.000 0.491 269 K N 2.139 122.127 120.400 -0.687 0.000 2.218 269 K HA -0.166 4.172 4.320 0.029 0.000 0.205 269 K C 1.653 177.793 176.600 -0.768 0.000 1.046 269 K CA 0.842 56.197 56.287 -1.554 0.000 0.933 269 K CB -0.189 31.614 32.500 -1.162 0.000 0.728 269 K HN 0.505 nan 8.250 nan 0.000 0.454 270 S N 1.118 116.604 115.700 -0.358 0.000 2.383 270 S HA -0.134 4.353 4.470 0.029 0.000 0.229 270 S C 1.524 176.100 174.600 -0.040 0.000 1.030 270 S CA 1.220 59.326 58.200 -0.156 0.000 1.002 270 S CB -0.040 63.105 63.200 -0.091 0.000 0.829 270 S HN 0.357 nan 8.310 nan 0.000 0.467 271 K N -0.663 119.757 120.400 0.033 0.000 2.400 271 K HA 0.050 4.387 4.320 0.029 0.000 0.194 271 K C -0.125 176.676 176.600 0.334 0.000 1.033 271 K CA -0.189 56.197 56.287 0.165 0.000 1.021 271 K CB -0.158 32.428 32.500 0.143 0.000 0.808 271 K HN 0.392 nan 8.250 nan 0.000 0.505 272 W N 2.532 123.856 121.300 0.040 0.000 2.231 272 W HA 0.126 4.804 4.660 0.030 0.000 0.341 272 W C 0.604 177.173 176.519 0.083 0.000 1.298 272 W CA -0.686 56.699 57.345 0.066 0.000 1.266 272 W CB -0.239 29.250 29.460 0.049 0.000 1.172 272 W HN -0.079 nan 8.180 nan 0.000 0.568 273 L N 2.263 123.701 121.223 0.358 0.000 2.334 273 L HA 0.562 4.919 4.340 0.029 0.000 0.270 273 L C 0.919 177.997 176.870 0.346 0.000 1.018 273 L CA -1.098 53.909 54.840 0.279 0.000 0.811 273 L CB 1.314 43.492 42.059 0.198 0.000 1.271 273 L HN 0.399 nan 8.230 nan 0.000 0.443 274 T N -2.436 112.275 114.554 0.262 0.000 2.902 274 T HA 0.273 4.640 4.350 0.029 0.000 0.280 274 T C 1.252 176.118 174.700 0.278 0.000 0.992 274 T CA -0.130 62.133 62.100 0.271 0.000 1.015 274 T CB 1.547 70.508 68.868 0.155 0.000 1.044 274 T HN 0.711 nan 8.240 nan 0.000 0.520 275 G N 1.252 110.230 108.800 0.296 0.000 2.469 275 G HA2 -0.104 3.873 3.960 0.029 0.000 0.220 275 G HA3 -0.104 3.873 3.960 0.029 0.000 0.220 275 G C -0.941 174.004 174.900 0.075 0.000 1.136 275 G CA 0.640 45.836 45.100 0.160 0.000 0.759 275 G HN 0.657 nan 8.290 nan 0.000 0.562 276 P HA 0.019 nan 4.420 nan 0.000 0.222 276 P C 1.797 179.187 177.300 0.150 0.000 1.153 276 P CA 0.915 64.072 63.100 0.095 0.000 0.798 276 P CB 0.083 31.756 31.700 -0.046 0.000 0.796 277 Q N -0.871 118.992 119.800 0.105 0.000 2.083 277 Q HA -0.111 4.247 4.340 0.029 0.000 0.198 277 Q C 2.045 178.061 176.000 0.027 0.000 0.969 277 Q CA 0.909 56.761 55.803 0.082 0.000 0.838 277 Q CB -0.760 28.028 28.738 0.084 0.000 0.900 277 Q HN 0.148 nan 8.270 nan 0.000 0.436 278 L N 0.696 121.914 121.223 -0.008 0.000 2.046 278 L HA -0.112 4.245 4.340 0.029 0.000 0.208 278 L C 2.153 178.806 176.870 -0.362 0.000 1.077 278 L CA 2.018 56.706 54.840 -0.253 0.000 0.747 278 L CB -0.753 41.117 42.059 -0.315 0.000 0.896 278 L HN 0.123 nan 8.230 nan 0.000 0.432 279 A N -0.672 122.190 122.820 0.071 0.000 1.908 279 A HA -0.249 4.089 4.320 0.029 0.000 0.218 279 A C 1.996 179.795 177.584 0.359 0.000 1.181 279 A CA 2.014 54.262 52.037 0.352 0.000 0.627 279 A CB -0.909 18.491 19.000 0.668 0.000 0.818 279 A HN 0.559 nan 8.150 nan 0.000 0.445 280 D N -0.453 120.091 120.400 0.240 0.000 2.178 280 D HA -0.125 4.532 4.640 0.029 0.000 0.201 280 D C 1.887 178.279 176.300 0.153 0.000 0.980 280 D CA 1.169 55.301 54.000 0.220 0.000 0.842 280 D CB -0.355 40.529 40.800 0.140 0.000 0.948 280 D HN 0.492 nan 8.370 nan 0.000 0.472 281 L N -0.207 121.015 121.223 -0.002 0.000 2.017 281 L HA -0.238 4.119 4.340 0.029 0.000 0.208 281 L C 2.239 179.146 176.870 0.060 0.000 1.073 281 L CA 1.341 56.154 54.840 -0.045 0.000 0.745 281 L CB -0.299 41.635 42.059 -0.209 0.000 0.894 281 L HN -0.051 nan 8.230 nan 0.000 0.432 282 Y N -0.412 119.907 120.300 0.032 0.000 2.128 282 Y HA -0.289 4.278 4.550 0.028 0.000 0.284 282 Y C 2.856 178.819 175.900 0.105 0.000 1.154 282 Y CA 1.439 59.541 58.100 0.003 0.000 1.149 282 Y CB -1.237 37.143 38.460 -0.132 0.000 0.976 282 Y HN 0.326 nan 8.280 nan 0.000 0.505 283 H N -0.847 118.448 119.070 0.375 0.000 2.390 283 H HA -0.162 4.412 4.556 0.029 0.000 0.298 283 H C 2.511 177.936 175.328 0.161 0.000 1.106 283 H CA 1.640 57.830 56.048 0.238 0.000 1.297 283 H CB -0.324 29.546 29.762 0.180 0.000 1.375 283 H HN 0.354 nan 8.280 nan 0.000 0.509 284 S N 0.144 116.006 115.700 0.271 0.000 2.355 284 S HA -0.084 4.404 4.470 0.029 0.000 0.222 284 S C 2.383 177.100 174.600 0.195 0.000 1.031 284 S CA 0.828 59.142 58.200 0.188 0.000 0.993 284 S CB -0.334 62.952 63.200 0.142 0.000 0.859 284 S HN 0.326 nan 8.310 nan 0.000 0.453 285 L N 0.486 121.850 121.223 0.234 0.000 2.056 285 L HA -0.039 4.319 4.340 0.029 0.000 0.207 285 L C 2.862 179.908 176.870 0.294 0.000 1.078 285 L CA 1.451 56.476 54.840 0.308 0.000 0.749 285 L CB -0.484 41.731 42.059 0.260 0.000 0.901 285 L HN 0.383 nan 8.230 nan 0.000 0.433 286 M N -0.601 119.125 119.600 0.209 0.000 2.213 286 M HA -0.221 4.276 4.480 0.029 0.000 0.263 286 M C 2.170 178.553 176.300 0.139 0.000 1.062 286 M CA 1.705 57.099 55.300 0.157 0.000 1.105 286 M CB -0.187 32.474 32.600 0.100 0.000 1.385 286 M HN 0.042 nan 8.290 nan 0.000 0.417 287 K N -0.127 120.355 120.400 0.138 0.000 2.155 287 K HA -0.043 4.294 4.320 0.029 0.000 0.203 287 K C 1.808 178.420 176.600 0.020 0.000 1.052 287 K CA 1.066 57.403 56.287 0.082 0.000 0.948 287 K CB 0.095 32.643 32.500 0.080 0.000 0.728 287 K HN 0.246 nan 8.250 nan 0.000 0.448 288 R N -1.285 119.212 120.500 -0.004 0.000 2.254 288 R HA 0.114 4.471 4.340 0.029 0.000 0.195 288 R C -0.181 175.831 176.300 -0.480 0.000 0.957 288 R CA 0.409 56.364 56.100 -0.241 0.000 1.024 288 R CB 0.349 30.434 30.300 -0.359 0.000 0.952 288 R HN 0.072 nan 8.270 nan 0.000 0.484 289 Y N -0.257 120.078 120.300 0.058 0.000 2.576 289 Y HA 0.310 4.878 4.550 0.030 0.000 0.346 289 Y C -2.092 173.838 175.900 0.051 0.000 1.018 289 Y CA -3.152 54.981 58.100 0.056 0.000 1.050 289 Y CB 1.477 39.980 38.460 0.070 0.000 1.280 289 Y HN -0.184 nan 8.280 nan 0.000 0.474 290 P HA 0.194 nan 4.420 nan 0.000 0.226 290 P C -0.583 176.793 177.300 0.127 0.000 1.783 290 P CA 0.498 63.679 63.100 0.134 0.000 0.980 290 P CB -0.553 31.209 31.700 0.102 0.000 1.967 291 I N 1.651 122.301 120.570 0.135 0.000 2.371 291 I HA 0.042 4.229 4.170 0.029 0.000 0.290 291 I C 1.622 177.794 176.117 0.091 0.000 1.028 291 I CA -0.347 61.012 61.300 0.098 0.000 1.345 291 I CB 1.673 39.724 38.000 0.086 0.000 1.407 291 I HN -0.006 nan 8.210 nan 0.000 0.501 292 V N 1.391 121.375 119.914 0.116 0.000 3.477 292 V HA 0.348 4.486 4.120 0.029 0.000 0.297 292 V C 0.324 176.555 176.094 0.228 0.000 1.433 292 V CA -0.063 62.344 62.300 0.179 0.000 1.052 292 V CB 0.344 32.326 31.823 0.265 0.000 0.895 292 V HN 0.639 nan 8.190 nan 0.000 0.438 293 S N -0.034 115.766 115.700 0.166 0.000 2.543 293 S HA 0.758 5.245 4.470 0.029 0.000 0.271 293 S C -1.527 173.075 174.600 0.002 0.000 1.148 293 S CA -0.482 57.796 58.200 0.130 0.000 0.914 293 S CB 2.162 65.488 63.200 0.210 0.000 1.096 293 S HN 0.478 nan 8.310 nan 0.000 0.471 294 I N 3.303 123.835 120.570 -0.063 0.000 2.548 294 I HA 0.484 4.671 4.170 0.029 0.000 0.287 294 I C -0.822 175.183 176.117 -0.186 0.000 1.103 294 I CA -0.338 60.847 61.300 -0.192 0.000 1.049 294 I CB 1.540 39.350 38.000 -0.318 0.000 1.232 294 I HN 0.776 nan 8.210 nan 0.000 0.429 295 E N 6.247 126.322 120.200 -0.209 0.000 2.179 295 E HA 0.224 4.591 4.350 0.029 0.000 0.275 295 E C -0.725 175.749 176.600 -0.210 0.000 0.945 295 E CA -0.366 55.953 56.400 -0.136 0.000 0.792 295 E CB 0.968 30.609 29.700 -0.099 0.000 1.125 295 E HN 0.592 nan 8.360 nan 0.000 0.397 296 D N 3.924 124.279 120.400 -0.074 0.000 2.686 296 D HA -0.148 4.510 4.640 0.029 0.000 0.235 296 D C -1.792 174.111 176.300 -0.662 0.000 1.160 296 D CA 0.512 54.407 54.000 -0.175 0.000 0.645 296 D CB -0.597 40.175 40.800 -0.046 0.000 1.039 296 D HN 0.466 nan 8.370 nan 0.000 0.423 297 P HA -0.124 nan 4.420 nan 0.000 0.220 297 P C 0.354 176.577 177.300 -1.794 0.000 1.148 297 P CA 1.129 63.362 63.100 -1.445 0.000 0.803 297 P CB 0.204 30.844 31.700 -1.767 0.000 0.782 298 F N -0.798 118.472 119.950 -1.134 0.000 2.611 298 F HA 0.625 5.169 4.527 0.029 0.000 0.324 298 F C 0.746 176.361 175.800 -0.309 0.000 1.061 298 F CA -1.744 55.742 58.000 -0.857 0.000 0.954 298 F CB 0.342 38.710 39.000 -1.052 0.000 1.301 298 F HN -0.219 nan 8.300 nan 0.000 0.482 299 A N 0.702 123.535 122.820 0.021 0.000 2.492 299 A HA 0.128 4.465 4.320 0.029 0.000 0.236 299 A C 1.492 179.077 177.584 0.002 0.000 1.078 299 A CA 0.253 52.165 52.037 -0.208 0.000 0.773 299 A CB -0.085 18.314 19.000 -1.002 0.000 1.023 299 A HN 0.965 nan 8.150 nan 0.000 0.504 300 E N -0.044 120.068 120.200 -0.147 0.000 2.160 300 E HA -0.222 4.145 4.350 0.029 0.000 0.195 300 E C -0.174 176.128 176.600 -0.496 0.000 0.991 300 E CA 1.730 57.986 56.400 -0.240 0.000 0.810 300 E CB -0.101 29.509 29.700 -0.150 0.000 0.742 300 E HN 0.624 nan 8.360 nan 0.000 0.466 301 D N 0.427 120.584 120.400 -0.404 0.000 2.433 301 D HA 0.025 4.682 4.640 0.029 0.000 0.211 301 D C -0.222 175.825 176.300 -0.422 0.000 1.114 301 D CA 0.028 53.742 54.000 -0.476 0.000 0.837 301 D CB 0.220 40.964 40.800 -0.093 0.000 0.984 301 D HN 0.029 nan 8.370 nan 0.000 0.505 302 D N -0.216 120.009 120.400 -0.292 0.000 3.032 302 D HA -0.006 4.651 4.640 0.029 0.000 0.241 302 D C 0.980 177.389 176.300 0.182 0.000 1.196 302 D CA -0.285 53.699 54.000 -0.027 0.000 0.927 302 D CB -0.461 40.299 40.800 -0.066 0.000 1.129 302 D HN 0.148 nan 8.370 nan 0.000 0.458 303 W N 0.583 121.975 121.300 0.153 0.000 2.290 303 W HA -0.230 4.448 4.660 0.029 0.000 0.311 303 W C 2.146 178.779 176.519 0.190 0.000 1.238 303 W CA 0.547 57.963 57.345 0.119 0.000 1.255 303 W CB -0.076 29.396 29.460 0.020 0.000 1.145 303 W HN 0.187 nan 8.180 nan 0.000 0.506 304 E N 0.007 120.423 120.200 0.359 0.000 2.077 304 E HA -0.196 4.171 4.350 0.029 0.000 0.193 304 E C 2.252 178.947 176.600 0.158 0.000 0.989 304 E CA 1.592 58.131 56.400 0.232 0.000 0.800 304 E CB -1.056 28.740 29.700 0.160 0.000 0.746 304 E HN 0.323 nan 8.360 nan 0.000 0.452 305 A N 0.303 123.160 122.820 0.061 0.000 1.902 305 A HA -0.156 4.182 4.320 0.029 0.000 0.217 305 A C 2.031 179.353 177.584 -0.436 0.000 1.181 305 A CA 1.239 53.073 52.037 -0.338 0.000 0.623 305 A CB -1.002 17.666 19.000 -0.554 0.000 0.818 305 A HN 0.262 nan 8.150 nan 0.000 0.443 306 W N 0.492 121.704 121.300 -0.147 0.000 2.354 306 W HA -0.100 4.576 4.660 0.028 0.000 0.315 306 W C 2.857 179.528 176.519 0.253 0.000 1.206 306 W CA 1.629 59.065 57.345 0.152 0.000 1.290 306 W CB -0.794 28.785 29.460 0.198 0.000 1.152 306 W HN 0.244 nan 8.180 nan 0.000 0.489 307 S N -1.307 114.674 115.700 0.469 0.000 2.368 307 S HA -0.283 4.205 4.470 0.029 0.000 0.225 307 S C 1.726 176.541 174.600 0.358 0.000 1.030 307 S CA 1.616 60.045 58.200 0.382 0.000 0.999 307 S CB -0.881 62.495 63.200 0.293 0.000 0.844 307 S HN 0.415 nan 8.310 nan 0.000 0.459 308 H N 0.178 119.364 119.070 0.193 0.000 2.293 308 H HA -0.130 4.443 4.556 0.029 0.000 0.300 308 H C 2.158 177.613 175.328 0.211 0.000 1.082 308 H CA 1.842 57.980 56.048 0.150 0.000 1.308 308 H CB -0.539 29.262 29.762 0.066 0.000 1.375 308 H HN 0.430 nan 8.280 nan 0.000 0.495 309 F N 0.846 120.754 119.950 -0.071 0.000 2.126 309 F HA -0.199 4.346 4.527 0.030 0.000 0.299 309 F C 2.478 178.328 175.800 0.084 0.000 1.096 309 F CA 1.518 59.511 58.000 -0.011 0.000 1.255 309 F CB -0.957 38.189 39.000 0.242 0.000 0.997 309 F HN 0.154 nan 8.300 nan 0.000 0.479 310 F N 1.422 121.438 119.950 0.111 0.000 2.091 310 F HA -0.273 4.272 4.527 0.029 0.000 0.299 310 F C 2.338 178.091 175.800 -0.078 0.000 1.103 310 F CA 2.179 60.190 58.000 0.018 0.000 1.228 310 F CB -0.601 38.497 39.000 0.164 0.000 0.984 310 F HN -0.113 nan 8.300 nan 0.000 0.477 311 K N -0.961 119.444 120.400 0.008 0.000 2.077 311 K HA -0.241 4.096 4.320 0.029 0.000 0.213 311 K C 1.831 178.306 176.600 -0.208 0.000 1.051 311 K CA 2.388 58.637 56.287 -0.062 0.000 0.929 311 K CB -0.639 31.852 32.500 -0.014 0.000 0.715 311 K HN 0.495 nan 8.250 nan 0.000 0.451 312 T N -2.622 111.783 114.554 -0.249 0.000 3.040 312 T HA 0.348 4.715 4.350 0.029 0.000 0.250 312 T C 0.443 175.010 174.700 -0.220 0.000 1.058 312 T CA -0.237 61.734 62.100 -0.215 0.000 0.988 312 T CB 0.445 69.205 68.868 -0.180 0.000 0.993 312 T HN 0.119 nan 8.240 nan 0.000 0.519 313 A N 0.752 123.288 122.820 -0.473 0.000 2.409 313 A HA 0.668 5.005 4.320 0.029 0.000 0.262 313 A C 1.413 178.739 177.584 -0.431 0.000 1.113 313 A CA -0.166 51.531 52.037 -0.567 0.000 0.790 313 A CB 0.276 18.643 19.000 -1.055 0.000 1.046 313 A HN 0.443 nan 8.150 nan 0.000 0.496 314 G N 1.599 110.241 108.800 -0.264 0.000 3.088 314 G HA2 0.363 4.340 3.960 0.029 0.000 0.217 314 G HA3 0.363 4.340 3.960 0.029 0.000 0.217 314 G C 0.574 175.350 174.900 -0.207 0.000 1.159 314 G CA 0.552 45.520 45.100 -0.220 0.000 0.760 314 G HN 0.888 nan 8.290 nan 0.000 0.550 315 I N -3.283 117.167 120.570 -0.200 0.000 3.076 315 I HA 0.574 4.761 4.170 0.029 0.000 0.313 315 I C 0.000 176.023 176.117 -0.158 0.000 1.053 315 I CA -1.295 59.922 61.300 -0.139 0.000 1.048 315 I CB 1.255 39.221 38.000 -0.057 0.000 1.264 315 I HN -0.130 nan 8.210 nan 0.000 0.498 316 Q N 1.711 121.446 119.800 -0.109 0.000 2.337 316 Q HA 0.351 4.709 4.340 0.029 0.000 0.270 316 Q C -1.305 174.704 176.000 0.014 0.000 1.002 316 Q CA 0.152 55.907 55.803 -0.080 0.000 0.888 316 Q CB 0.693 29.487 28.738 0.093 0.000 1.222 316 Q HN 0.613 nan 8.270 nan 0.000 0.400 317 I N 4.635 125.241 120.570 0.059 0.000 2.411 317 I HA 0.245 4.433 4.170 0.029 0.000 0.284 317 I C -0.961 175.191 176.117 0.059 0.000 1.012 317 I CA -0.778 60.595 61.300 0.121 0.000 1.119 317 I CB 1.816 40.008 38.000 0.320 0.000 1.261 317 I HN 0.372 nan 8.210 nan 0.000 0.448 318 V N 5.666 125.609 119.914 0.047 0.000 2.439 318 V HA 0.596 4.734 4.120 0.029 0.000 0.282 318 V C 0.504 176.679 176.094 0.134 0.000 1.039 318 V CA -0.583 61.729 62.300 0.020 0.000 0.913 318 V CB 1.497 33.301 31.823 -0.031 0.000 0.983 318 V HN 0.778 nan 8.190 nan 0.000 0.460 319 A N 2.936 125.793 122.820 0.062 0.000 2.274 319 A HA 0.603 4.940 4.320 0.029 0.000 0.309 319 A C 0.205 177.815 177.584 0.043 0.000 1.226 319 A CA -0.239 51.828 52.037 0.050 0.000 0.853 319 A CB 0.853 19.785 19.000 -0.113 0.000 1.146 319 A HN 0.896 nan 8.150 nan 0.000 0.518 320 D N 0.770 121.203 120.400 0.056 0.000 3.061 320 D HA 0.005 4.662 4.640 0.029 0.000 0.243 320 D C 0.626 176.924 176.300 -0.002 0.000 1.572 320 D CA 0.514 54.529 54.000 0.025 0.000 1.269 320 D CB 0.188 41.003 40.800 0.024 0.000 1.023 320 D HN 0.370 nan 8.370 nan 0.000 0.280 321 D N 0.270 120.670 120.400 0.000 0.000 2.269 321 D HA -0.068 4.589 4.640 0.029 0.000 0.208 321 D C 2.009 178.258 176.300 -0.086 0.000 0.963 321 D CA 0.211 54.195 54.000 -0.026 0.000 0.864 321 D CB 0.072 40.854 40.800 -0.030 0.000 0.936 321 D HN 0.170 nan 8.370 nan 0.000 0.505 322 L N 0.714 121.845 121.223 -0.154 0.000 2.093 322 L HA -0.115 4.242 4.340 0.029 0.000 0.208 322 L C 2.030 178.718 176.870 -0.304 0.000 1.085 322 L CA 1.757 56.349 54.840 -0.412 0.000 0.755 322 L CB -0.488 41.024 42.059 -0.911 0.000 0.904 322 L HN 0.057 nan 8.230 nan 0.000 0.435 323 T N -4.350 110.109 114.554 -0.159 0.000 2.990 323 T HA 0.111 4.479 4.350 0.029 0.000 0.249 323 T C 1.043 175.722 174.700 -0.035 0.000 1.039 323 T CA 0.409 62.467 62.100 -0.071 0.000 1.036 323 T CB -0.454 68.408 68.868 -0.010 0.000 0.994 323 T HN 0.595 nan 8.240 nan 0.000 0.489 324 V N 1.031 120.936 119.914 -0.016 0.000 5.043 324 V HA -0.292 3.846 4.120 0.029 0.000 0.267 324 V C 0.372 176.473 176.094 0.012 0.000 0.597 324 V CA 1.062 63.370 62.300 0.013 0.000 0.703 324 V CB -3.395 28.457 31.823 0.049 0.000 0.558 324 V HN 0.841 nan 8.190 nan 0.000 1.038 325 T N -1.469 113.086 114.554 0.001 0.000 4.040 325 T HA -0.289 4.078 4.350 0.029 0.000 0.341 325 T C 0.240 174.930 174.700 -0.017 0.000 0.758 325 T CA 1.543 63.638 62.100 -0.008 0.000 1.893 325 T CB -1.887 66.979 68.868 -0.004 0.000 1.886 325 T HN 1.417 nan 8.240 nan 0.000 0.833 326 N N 0.942 119.629 118.700 -0.021 0.000 2.424 326 N HA 0.243 5.000 4.740 0.029 0.000 0.271 326 N C -1.800 173.674 175.510 -0.059 0.000 0.985 326 N CA -2.265 50.769 53.050 -0.027 0.000 0.921 326 N CB 2.138 40.618 38.487 -0.011 0.000 1.149 326 N HN -0.107 nan 8.380 nan 0.000 0.492 327 P HA -0.190 nan 4.420 nan 0.000 0.217 327 P C 0.894 178.134 177.300 -0.100 0.000 1.158 327 P CA 1.765 64.815 63.100 -0.085 0.000 0.887 327 P CB 0.412 32.071 31.700 -0.068 0.000 0.792 328 K N -0.689 119.659 120.400 -0.086 0.000 2.057 328 K HA -0.084 4.253 4.320 0.029 0.000 0.206 328 K C 2.318 178.848 176.600 -0.118 0.000 1.050 328 K CA 1.198 57.424 56.287 -0.102 0.000 0.935 328 K CB -0.192 32.256 32.500 -0.085 0.000 0.715 328 K HN 0.084 nan 8.250 nan 0.000 0.439 329 R N 0.393 120.833 120.500 -0.099 0.000 2.090 329 R HA -0.029 4.328 4.340 0.029 0.000 0.228 329 R C 2.307 178.595 176.300 -0.019 0.000 1.110 329 R CA 1.001 57.080 56.100 -0.035 0.000 0.973 329 R CB -0.326 29.939 30.300 -0.057 0.000 0.869 329 R HN 0.193 nan 8.270 nan 0.000 0.440 330 I N 0.978 121.493 120.570 -0.092 0.000 2.179 330 I HA -0.260 3.927 4.170 0.029 0.000 0.242 330 I C 2.694 178.660 176.117 -0.252 0.000 1.088 330 I CA 1.285 62.481 61.300 -0.173 0.000 1.357 330 I CB -0.451 37.421 38.000 -0.214 0.000 1.051 330 I HN 0.151 nan 8.210 nan 0.000 0.409 331 A N 0.394 123.083 122.820 -0.219 0.000 1.892 331 A HA -0.251 4.086 4.320 0.029 0.000 0.218 331 A C 2.386 179.832 177.584 -0.229 0.000 1.188 331 A CA 2.708 54.611 52.037 -0.223 0.000 0.631 331 A CB -1.256 17.637 19.000 -0.179 0.000 0.822 331 A HN 0.409 nan 8.150 nan 0.000 0.447 332 T N 0.328 114.734 114.554 -0.247 0.000 2.684 332 T HA -0.060 4.307 4.350 0.029 0.000 0.267 332 T C 2.225 176.715 174.700 -0.350 0.000 1.036 332 T CA 1.795 63.657 62.100 -0.397 0.000 1.148 332 T CB -0.550 67.920 68.868 -0.663 0.000 0.863 332 T HN 0.639 nan 8.240 nan 0.000 0.436 333 A N 0.960 123.715 122.820 -0.108 0.000 1.908 333 A HA -0.052 4.285 4.320 0.029 0.000 0.218 333 A C 2.303 179.966 177.584 0.131 0.000 1.181 333 A CA 1.292 53.431 52.037 0.168 0.000 0.627 333 A CB -0.816 18.382 19.000 0.331 0.000 0.818 333 A HN 0.520 nan 8.150 nan 0.000 0.445 334 I N -0.605 119.919 120.570 -0.078 0.000 2.113 334 I HA -0.266 3.921 4.170 0.029 0.000 0.238 334 I C 2.573 178.664 176.117 -0.043 0.000 1.070 334 I CA 1.726 62.953 61.300 -0.123 0.000 1.332 334 I CB -0.451 37.305 38.000 -0.407 0.000 1.044 334 I HN 0.417 nan 8.210 nan 0.000 0.402 335 E N 0.744 120.879 120.200 -0.109 0.000 2.118 335 E HA -0.235 4.133 4.350 0.029 0.000 0.195 335 E C 1.767 178.331 176.600 -0.060 0.000 0.992 335 E CA 1.100 57.445 56.400 -0.093 0.000 0.804 335 E CB -0.010 29.605 29.700 -0.141 0.000 0.741 335 E HN 0.476 nan 8.360 nan 0.000 0.458 336 K N 0.410 120.770 120.400 -0.067 0.000 2.444 336 K HA 0.057 4.394 4.320 0.029 0.000 0.193 336 K C -0.080 176.547 176.600 0.046 0.000 1.024 336 K CA 0.039 56.315 56.287 -0.019 0.000 1.077 336 K CB 0.300 32.779 32.500 -0.036 0.000 0.833 336 K HN -0.025 nan 8.250 nan 0.000 0.517 337 K N -0.067 120.352 120.400 0.031 0.000 3.257 337 K HA -0.231 4.106 4.320 0.029 0.000 0.270 337 K C 0.582 177.065 176.600 -0.196 0.000 0.984 337 K CA 0.251 56.496 56.287 -0.069 0.000 0.739 337 K CB -1.365 31.156 32.500 0.036 0.000 1.351 337 K HN 0.362 nan 8.250 nan 0.000 0.463 338 A N -0.170 122.625 122.820 -0.041 0.000 2.021 338 A HA 0.439 4.777 4.320 0.029 0.000 0.216 338 A C 0.856 178.461 177.584 0.035 0.000 1.163 338 A CA 1.389 53.501 52.037 0.124 0.000 0.676 338 A CB 0.251 19.369 19.000 0.196 0.000 0.818 338 A HN 0.704 nan 8.150 nan 0.000 0.453 339 A N -0.746 121.827 122.820 -0.413 0.000 2.506 339 A HA 0.560 4.898 4.320 0.029 0.000 0.305 339 A C -1.482 175.436 177.584 -1.109 0.000 1.166 339 A CA 0.227 51.964 52.037 -0.500 0.000 0.638 339 A CB 0.247 19.097 19.000 -0.250 0.000 1.336 339 A HN 0.301 nan 8.150 nan 0.000 0.493 340 D N -1.438 118.405 120.400 -0.928 0.000 2.712 340 D HA 0.553 5.210 4.640 0.029 0.000 0.300 340 D C -0.364 175.485 176.300 -0.752 0.000 1.521 340 D CA 0.714 54.029 54.000 -1.142 0.000 0.790 340 D CB 0.410 41.181 40.800 -0.047 0.000 1.155 340 D HN 1.434 nan 8.370 nan 0.000 0.456 341 A N 0.191 122.481 122.820 -0.884 0.000 2.540 341 A HA 0.589 4.926 4.320 0.029 0.000 0.297 341 A C -2.096 175.423 177.584 -0.108 0.000 1.056 341 A CA -0.913 50.991 52.037 -0.221 0.000 0.700 341 A CB 1.349 20.336 19.000 -0.021 0.000 1.280 341 A HN 0.212 nan 8.150 nan 0.000 0.398 342 L N 2.292 123.618 121.223 0.173 0.000 2.313 342 L HA 0.778 5.136 4.340 0.029 0.000 0.283 342 L C -1.055 175.857 176.870 0.070 0.000 1.013 342 L CA -0.711 54.252 54.840 0.205 0.000 0.816 342 L CB 1.482 43.729 42.059 0.314 0.000 1.236 342 L HN 0.707 nan 8.230 nan 0.000 0.419 343 L N 5.441 126.690 121.223 0.043 0.000 2.315 343 L HA 0.384 4.741 4.340 0.029 0.000 0.283 343 L C -0.756 176.129 176.870 0.025 0.000 1.089 343 L CA 0.158 55.008 54.840 0.017 0.000 0.833 343 L CB 0.850 42.918 42.059 0.015 0.000 1.170 343 L HN 0.726 nan 8.230 nan 0.000 0.442 344 L N 6.088 127.323 121.223 0.020 0.000 2.257 344 L HA 0.407 4.764 4.340 0.029 0.000 0.290 344 L C -0.549 176.342 176.870 0.035 0.000 1.044 344 L CA 0.056 54.906 54.840 0.017 0.000 0.810 344 L CB 0.324 42.385 42.059 0.003 0.000 1.193 344 L HN 0.539 nan 8.230 nan 0.000 0.425 345 K N 4.683 125.101 120.400 0.029 0.000 2.414 345 K HA 0.203 4.541 4.320 0.029 0.000 0.251 345 K C 1.145 177.756 176.600 0.019 0.000 1.037 345 K CA -0.226 56.081 56.287 0.033 0.000 0.980 345 K CB 1.505 34.020 32.500 0.026 0.000 1.280 345 K HN 0.635 nan 8.250 nan 0.000 0.451 346 V N 0.657 120.588 119.914 0.027 0.000 2.317 346 V HA -0.363 3.775 4.120 0.029 0.000 0.251 346 V C 1.799 177.882 176.094 -0.018 0.000 1.065 346 V CA 2.207 64.511 62.300 0.007 0.000 1.049 346 V CB -0.528 31.299 31.823 0.006 0.000 0.651 346 V HN 0.879 nan 8.190 nan 0.000 0.450 347 N N 0.383 119.072 118.700 -0.020 0.000 2.512 347 N HA -0.192 4.565 4.740 0.029 0.000 0.183 347 N C 1.746 177.242 175.510 -0.023 0.000 1.073 347 N CA 1.685 54.716 53.050 -0.032 0.000 0.911 347 N CB -0.456 38.007 38.487 -0.040 0.000 0.964 347 N HN 0.749 nan 8.380 nan 0.000 0.447 348 Q N -0.507 119.286 119.800 -0.012 0.000 2.378 348 Q HA 0.085 4.442 4.340 0.029 0.000 0.205 348 Q C 1.306 177.303 176.000 -0.006 0.000 0.954 348 Q CA 0.570 56.370 55.803 -0.006 0.000 0.901 348 Q CB 0.197 28.936 28.738 0.002 0.000 0.981 348 Q HN 0.364 nan 8.270 nan 0.000 0.483 349 I N -1.861 118.703 120.570 -0.011 0.000 3.445 349 I HA 0.165 4.352 4.170 0.029 0.000 0.288 349 I C 1.225 177.331 176.117 -0.018 0.000 1.198 349 I CA 1.330 62.623 61.300 -0.012 0.000 1.417 349 I CB 0.751 38.743 38.000 -0.014 0.000 1.205 349 I HN 0.205 nan 8.210 nan 0.000 0.448 350 G N 0.231 109.016 108.800 -0.026 0.000 2.232 350 G HA2 -0.215 3.762 3.960 0.029 0.000 0.226 350 G HA3 -0.215 3.762 3.960 0.029 0.000 0.226 350 G C 0.541 175.420 174.900 -0.035 0.000 0.996 350 G CA 0.358 45.438 45.100 -0.032 0.000 0.626 350 G HN 0.737 nan 8.290 nan 0.000 0.509 351 T N -2.343 112.195 114.554 -0.026 0.000 2.900 351 T HA 0.655 5.022 4.350 0.029 0.000 0.303 351 T C 0.882 175.572 174.700 -0.016 0.000 1.142 351 T CA 0.053 62.141 62.100 -0.020 0.000 1.007 351 T CB 2.020 70.891 68.868 0.005 0.000 1.156 351 T HN 0.960 nan 8.240 nan 0.000 0.490 352 L N 1.834 123.049 121.223 -0.013 0.000 2.056 352 L HA 0.083 4.440 4.340 0.029 0.000 0.207 352 L C 2.563 179.455 176.870 0.036 0.000 1.078 352 L CA 2.005 56.857 54.840 0.020 0.000 0.749 352 L CB -1.273 40.814 42.059 0.046 0.000 0.901 352 L HN 0.854 nan 8.230 nan 0.000 0.433 353 S N -0.220 115.499 115.700 0.032 0.000 2.365 353 S HA -0.256 4.232 4.470 0.029 0.000 0.225 353 S C 1.788 176.394 174.600 0.010 0.000 1.039 353 S CA 1.895 60.111 58.200 0.025 0.000 1.033 353 S CB -0.338 62.880 63.200 0.029 0.000 0.887 353 S HN 0.594 nan 8.310 nan 0.000 0.447 354 E N 0.555 120.757 120.200 0.003 0.000 2.106 354 E HA -0.046 4.321 4.350 0.029 0.000 0.192 354 E C 2.322 178.912 176.600 -0.017 0.000 0.984 354 E CA 1.032 57.425 56.400 -0.011 0.000 0.806 354 E CB -0.125 29.567 29.700 -0.013 0.000 0.750 354 E HN 0.286 nan 8.360 nan 0.000 0.458 355 S N 0.735 116.432 115.700 -0.005 0.000 2.356 355 S HA -0.131 4.356 4.470 0.029 0.000 0.223 355 S C 2.003 176.597 174.600 -0.010 0.000 1.032 355 S CA 0.798 58.995 58.200 -0.004 0.000 1.005 355 S CB -0.157 63.059 63.200 0.026 0.000 0.867 355 S HN 0.199 nan 8.310 nan 0.000 0.449 356 I N 1.146 121.722 120.570 0.009 0.000 2.163 356 I HA -0.233 3.955 4.170 0.029 0.000 0.243 356 I C 2.531 178.636 176.117 -0.021 0.000 1.085 356 I CA 1.306 62.612 61.300 0.009 0.000 1.347 356 I CB -0.288 37.727 38.000 0.026 0.000 1.044 356 I HN 0.196 nan 8.210 nan 0.000 0.408 357 K N 1.519 121.904 120.400 -0.026 0.000 2.063 357 K HA -0.149 4.188 4.320 0.029 0.000 0.208 357 K C 2.039 178.590 176.600 -0.082 0.000 1.048 357 K CA 1.756 58.018 56.287 -0.043 0.000 0.928 357 K CB -0.454 32.024 32.500 -0.037 0.000 0.713 357 K HN 0.296 nan 8.250 nan 0.000 0.442 358 A N 0.554 123.321 122.820 -0.089 0.000 1.883 358 A HA -0.126 4.211 4.320 0.029 0.000 0.217 358 A C 2.401 179.867 177.584 -0.195 0.000 1.186 358 A CA 2.311 54.273 52.037 -0.126 0.000 0.624 358 A CB -1.219 17.723 19.000 -0.096 0.000 0.822 358 A HN 0.443 nan 8.150 nan 0.000 0.444 359 A N -0.908 121.781 122.820 -0.219 0.000 1.877 359 A HA -0.233 4.104 4.320 0.029 0.000 0.216 359 A C 2.142 179.409 177.584 -0.528 0.000 1.186 359 A CA 1.757 53.527 52.037 -0.445 0.000 0.620 359 A CB -0.658 18.128 19.000 -0.356 0.000 0.822 359 A HN 0.657 nan 8.150 nan 0.000 0.443 360 Q N -0.557 119.132 119.800 -0.186 0.000 2.061 360 Q HA -0.211 4.146 4.340 0.029 0.000 0.204 360 Q C 1.553 177.524 176.000 -0.047 0.000 0.984 360 Q CA 1.617 57.414 55.803 -0.010 0.000 0.846 360 Q CB -0.262 28.488 28.738 0.020 0.000 0.902 360 Q HN 0.601 nan 8.270 nan 0.000 0.421 361 D N -0.299 120.027 120.400 -0.124 0.000 2.178 361 D HA -0.083 4.575 4.640 0.029 0.000 0.201 361 D C 1.928 178.097 176.300 -0.217 0.000 0.980 361 D CA 0.946 54.854 54.000 -0.154 0.000 0.842 361 D CB -0.096 40.595 40.800 -0.181 0.000 0.948 361 D HN 0.056 nan 8.370 nan 0.000 0.472 362 S N 0.120 115.655 115.700 -0.275 0.000 2.357 362 S HA -0.080 4.408 4.470 0.029 0.000 0.221 362 S C 1.699 176.283 174.600 -0.026 0.000 1.031 362 S CA 0.446 58.471 58.200 -0.292 0.000 0.982 362 S CB -0.244 62.803 63.200 -0.255 0.000 0.853 362 S HN 0.146 nan 8.310 nan 0.000 0.458 363 F N 2.074 122.029 119.950 0.008 0.000 2.171 363 F HA 0.045 4.590 4.527 0.030 0.000 0.300 363 F C 2.587 178.388 175.800 0.002 0.000 1.090 363 F CA 0.092 58.113 58.000 0.036 0.000 1.293 363 F CB -1.293 37.715 39.000 0.013 0.000 1.013 363 F HN 0.184 nan 8.300 nan 0.000 0.486 364 A N -0.368 122.552 122.820 0.166 0.000 2.019 364 A HA 0.054 4.391 4.320 0.029 0.000 0.219 364 A C 2.214 179.812 177.584 0.022 0.000 1.164 364 A CA 1.505 53.577 52.037 0.059 0.000 0.644 364 A CB -0.992 18.013 19.000 0.009 0.000 0.805 364 A HN 0.237 nan 8.150 nan 0.000 0.449 365 A N -1.911 120.903 122.820 -0.009 0.000 2.307 365 A HA 0.446 4.784 4.320 0.029 0.000 0.218 365 A C 1.634 179.316 177.584 0.163 0.000 1.228 365 A CA 1.012 53.034 52.037 -0.026 0.000 0.857 365 A CB -0.836 18.002 19.000 -0.270 0.000 0.897 365 A HN 1.817 nan 8.150 nan 0.000 0.495 366 G N -2.385 106.545 108.800 0.215 0.000 2.136 366 G HA2 -0.261 3.717 3.960 0.029 0.000 0.242 366 G HA3 -0.261 3.717 3.960 0.029 0.000 0.242 366 G C -0.170 175.070 174.900 0.567 0.000 0.989 366 G CA 0.296 45.564 45.100 0.279 0.000 0.682 366 G HN 0.365 nan 8.290 nan 0.000 0.522 367 W N 0.236 121.674 121.300 0.230 0.000 2.332 367 W HA 0.679 5.356 4.660 0.028 0.000 0.351 367 W C 0.943 177.552 176.519 0.150 0.000 1.195 367 W CA 0.055 57.525 57.345 0.208 0.000 1.334 367 W CB 0.970 30.483 29.460 0.088 0.000 1.206 367 W HN 0.414 nan 8.180 nan 0.000 0.637 368 G N 0.027 108.880 108.800 0.090 0.000 2.522 368 G HA2 0.571 4.548 3.960 0.029 0.000 0.304 368 G HA3 0.571 4.548 3.960 0.029 0.000 0.304 368 G C -1.733 173.248 174.900 0.135 0.000 1.210 368 G CA -0.611 44.465 45.100 -0.040 0.000 0.960 368 G HN 0.261 nan 8.290 nan 0.000 0.497 369 V N 0.945 120.942 119.914 0.139 0.000 2.524 369 V HA 0.360 4.497 4.120 0.029 0.000 0.297 369 V C -0.290 175.837 176.094 0.056 0.000 1.035 369 V CA -0.458 61.866 62.300 0.040 0.000 0.867 369 V CB 1.665 33.402 31.823 -0.143 0.000 1.004 369 V HN 0.792 nan 8.190 nan 0.000 0.426 370 M N 5.720 125.324 119.600 0.005 0.000 2.055 370 M HA 0.489 4.986 4.480 0.029 0.000 0.347 370 M C -0.834 175.461 176.300 -0.008 0.000 1.123 370 M CA -0.448 54.830 55.300 -0.037 0.000 1.035 370 M CB 1.107 33.620 32.600 -0.145 0.000 1.484 370 M HN 0.480 nan 8.290 nan 0.000 0.428 371 V N 3.956 123.883 119.914 0.023 0.000 2.585 371 V HA 0.170 4.307 4.120 0.029 0.000 0.296 371 V C 0.273 176.391 176.094 0.040 0.000 1.035 371 V CA 0.166 62.493 62.300 0.044 0.000 1.084 371 V CB 1.105 32.968 31.823 0.066 0.000 0.953 371 V HN 0.898 nan 8.190 nan 0.000 0.483 372 S N 3.223 118.966 115.700 0.071 0.000 2.568 372 S HA 0.594 5.081 4.470 0.029 0.000 0.293 372 S C -0.441 174.285 174.600 0.211 0.000 1.089 372 S CA -0.832 57.441 58.200 0.123 0.000 0.945 372 S CB 1.212 64.493 63.200 0.134 0.000 1.077 372 S HN 0.970 nan 8.310 nan 0.000 0.485 373 H N 1.398 120.490 119.070 0.038 0.000 2.437 373 H HA 0.739 5.314 4.556 0.032 0.000 0.338 373 H C -0.166 175.179 175.328 0.027 0.000 1.495 373 H CA -1.208 54.863 56.048 0.038 0.000 1.453 373 H CB 0.492 30.277 29.762 0.038 0.000 1.707 373 H HN 0.296 nan 8.280 nan 0.000 0.655 374 R N -0.247 120.172 120.500 -0.134 0.000 2.873 374 R HA 0.134 4.492 4.340 0.029 0.000 0.264 374 R C 1.068 177.165 176.300 -0.339 0.000 1.026 374 R CA -0.289 55.691 56.100 -0.199 0.000 1.002 374 R CB 1.560 31.809 30.300 -0.085 0.000 1.174 374 R HN 0.938 nan 8.270 nan 0.000 0.488 375 S N -0.554 114.993 115.700 -0.255 0.000 2.419 375 S HA -0.054 4.433 4.470 0.029 0.000 0.233 375 S C 1.096 175.622 174.600 -0.123 0.000 1.016 375 S CA 0.770 58.844 58.200 -0.210 0.000 0.974 375 S CB -0.073 63.052 63.200 -0.125 0.000 0.786 375 S HN 0.691 nan 8.310 nan 0.000 0.492 376 G N 1.769 110.516 108.800 -0.089 0.000 2.607 376 G HA2 0.519 4.497 3.960 0.029 0.000 0.332 376 G HA3 0.519 4.497 3.960 0.029 0.000 0.332 376 G C -0.351 174.526 174.900 -0.038 0.000 1.046 376 G CA -0.438 44.633 45.100 -0.049 0.000 1.099 376 G HN 0.105 nan 8.290 nan 0.000 0.451 377 E N 0.384 120.575 120.200 -0.015 0.000 2.405 377 E HA 0.682 5.049 4.350 0.029 0.000 0.249 377 E C 0.537 177.152 176.600 0.025 0.000 1.028 377 E CA -0.330 56.078 56.400 0.014 0.000 0.897 377 E CB 1.993 31.722 29.700 0.048 0.000 1.262 377 E HN 0.548 nan 8.360 nan 0.000 0.442 378 T N -2.842 111.736 114.554 0.040 0.000 2.716 378 T HA 0.223 4.590 4.350 0.029 0.000 0.286 378 T C 0.604 175.337 174.700 0.055 0.000 1.052 378 T CA -0.622 61.503 62.100 0.042 0.000 1.024 378 T CB 0.992 69.878 68.868 0.030 0.000 1.349 378 T HN 0.400 nan 8.240 nan 0.000 0.525 379 E N 0.285 120.517 120.200 0.054 0.000 2.502 379 E HA -0.009 4.358 4.350 0.029 0.000 0.194 379 E C -0.007 176.633 176.600 0.067 0.000 1.062 379 E CA -0.071 56.363 56.400 0.057 0.000 0.867 379 E CB -0.229 29.502 29.700 0.052 0.000 0.888 379 E HN 0.668 nan 8.360 nan 0.000 0.510 380 D N 2.352 122.796 120.400 0.074 0.000 2.425 380 D HA -0.021 4.636 4.640 0.029 0.000 0.247 380 D C 0.469 176.841 176.300 0.120 0.000 1.147 380 D CA 0.435 54.495 54.000 0.100 0.000 0.879 380 D CB 1.279 42.137 40.800 0.096 0.000 1.179 380 D HN 0.101 nan 8.370 nan 0.000 0.456 381 T N 1.295 115.925 114.554 0.128 0.000 3.145 381 T HA 0.018 4.386 4.350 0.029 0.000 0.255 381 T C 1.724 176.499 174.700 0.125 0.000 1.039 381 T CA -0.546 61.618 62.100 0.107 0.000 0.928 381 T CB -0.459 68.448 68.868 0.064 0.000 1.029 381 T HN 0.353 nan 8.240 nan 0.000 0.554 382 F N 3.386 123.366 119.950 0.051 0.000 2.063 382 F HA -0.221 4.325 4.527 0.032 0.000 0.298 382 F C 1.931 177.765 175.800 0.056 0.000 1.105 382 F CA 2.173 60.206 58.000 0.056 0.000 1.215 382 F CB -0.361 38.669 39.000 0.050 0.000 0.972 382 F HN 0.368 nan 8.300 nan 0.000 0.483 383 I N -1.115 119.601 120.570 0.244 0.000 2.423 383 I HA -0.201 3.987 4.170 0.029 0.000 0.254 383 I C 2.256 178.387 176.117 0.023 0.000 1.151 383 I CA 1.519 62.912 61.300 0.154 0.000 1.421 383 I CB -1.241 36.861 38.000 0.171 0.000 1.079 383 I HN 0.157 nan 8.210 nan 0.000 0.431 384 A N 1.726 124.538 122.820 -0.014 0.000 1.873 384 A HA -0.206 4.132 4.320 0.029 0.000 0.215 384 A C 1.784 179.307 177.584 -0.101 0.000 1.186 384 A CA 2.191 54.191 52.037 -0.062 0.000 0.616 384 A CB -0.885 18.079 19.000 -0.060 0.000 0.823 384 A HN 0.524 nan 8.150 nan 0.000 0.442 385 D N -0.712 119.605 120.400 -0.138 0.000 2.178 385 D HA -0.075 4.582 4.640 0.029 0.000 0.202 385 D C 1.743 177.963 176.300 -0.133 0.000 0.974 385 D CA 0.878 54.807 54.000 -0.118 0.000 0.841 385 D CB -0.115 40.581 40.800 -0.175 0.000 0.953 385 D HN 0.343 nan 8.370 nan 0.000 0.478 386 L N 0.213 121.305 121.223 -0.219 0.000 2.027 386 L HA -0.069 4.288 4.340 0.029 0.000 0.206 386 L C 2.130 179.015 176.870 0.024 0.000 1.074 386 L CA 1.199 55.987 54.840 -0.086 0.000 0.745 386 L CB -0.531 41.557 42.059 0.047 0.000 0.898 386 L HN -0.006 nan 8.230 nan 0.000 0.433 387 V N -1.224 118.703 119.914 0.022 0.000 2.407 387 V HA -0.234 3.903 4.120 0.029 0.000 0.248 387 V C 2.348 178.474 176.094 0.054 0.000 1.055 387 V CA 1.940 64.270 62.300 0.050 0.000 1.049 387 V CB 0.019 31.868 31.823 0.042 0.000 0.662 387 V HN 0.344 nan 8.190 nan 0.000 0.455 388 V N 0.537 120.460 119.914 0.016 0.000 2.323 388 V HA -0.053 4.085 4.120 0.029 0.000 0.244 388 V C 2.722 178.911 176.094 0.158 0.000 1.041 388 V CA 1.945 64.265 62.300 0.033 0.000 1.025 388 V CB -1.369 30.377 31.823 -0.128 0.000 0.656 388 V HN 0.609 nan 8.190 nan 0.000 0.451 389 G N -0.288 108.610 108.800 0.164 0.000 2.442 389 G HA2 -0.210 3.768 3.960 0.029 0.000 0.219 389 G HA3 -0.210 3.768 3.960 0.029 0.000 0.219 389 G C 1.516 176.496 174.900 0.133 0.000 1.141 389 G CA 0.800 46.009 45.100 0.181 0.000 0.763 389 G HN 0.482 nan 8.290 nan 0.000 0.554 390 L N -1.141 120.164 121.223 0.137 0.000 2.558 390 L HA 0.267 4.625 4.340 0.029 0.000 0.225 390 L C 1.663 178.644 176.870 0.185 0.000 1.128 390 L CA 0.035 54.991 54.840 0.193 0.000 0.868 390 L CB 0.108 42.309 42.059 0.237 0.000 1.006 390 L HN 0.230 nan 8.230 nan 0.000 0.454 391 R N 0.285 120.856 120.500 0.117 0.000 3.525 391 R HA -0.231 4.127 4.340 0.029 0.000 0.276 391 R C 1.462 177.795 176.300 0.055 0.000 1.116 391 R CA 0.693 56.824 56.100 0.052 0.000 0.745 391 R CB -1.516 28.755 30.300 -0.048 0.000 1.185 391 R HN 0.492 nan 8.270 nan 0.000 0.454 392 T N -3.847 110.808 114.554 0.168 0.000 2.951 392 T HA 0.069 4.436 4.350 0.029 0.000 0.268 392 T C 1.588 176.379 174.700 0.151 0.000 1.073 392 T CA 1.500 63.742 62.100 0.236 0.000 1.134 392 T CB 0.148 69.195 68.868 0.298 0.000 0.884 392 T HN 0.983 nan 8.240 nan 0.000 0.479 393 G N 1.297 110.169 108.800 0.119 0.000 2.179 393 G HA2 -0.226 3.752 3.960 0.029 0.000 0.260 393 G HA3 -0.226 3.752 3.960 0.029 0.000 0.260 393 G C -0.119 174.892 174.900 0.184 0.000 0.977 393 G CA 0.382 45.554 45.100 0.119 0.000 0.641 393 G HN 1.114 nan 8.290 nan 0.000 0.533 394 Q N -1.158 118.747 119.800 0.174 0.000 2.327 394 Q HA 0.779 5.137 4.340 0.029 0.000 0.265 394 Q C -1.143 174.917 176.000 0.100 0.000 0.993 394 Q CA -1.124 54.786 55.803 0.178 0.000 0.885 394 Q CB 2.218 31.057 28.738 0.168 0.000 1.379 394 Q HN 0.690 nan 8.270 nan 0.000 0.408 395 I N 1.231 121.878 120.570 0.130 0.000 2.769 395 I HA 0.537 4.724 4.170 0.029 0.000 0.298 395 I C -1.778 174.373 176.117 0.058 0.000 1.128 395 I CA -0.831 60.511 61.300 0.070 0.000 1.031 395 I CB 2.345 40.392 38.000 0.077 0.000 1.235 395 I HN 0.753 nan 8.210 nan 0.000 0.423 396 K N 4.667 125.043 120.400 -0.041 0.000 2.507 396 K HA 0.356 4.694 4.320 0.029 0.000 0.253 396 K C -0.799 175.566 176.600 -0.390 0.000 0.969 396 K CA -0.242 55.968 56.287 -0.129 0.000 0.908 396 K CB 1.398 33.830 32.500 -0.113 0.000 1.127 396 K HN 0.677 nan 8.250 nan 0.000 0.437 397 T N 2.290 116.592 114.554 -0.421 0.000 3.460 397 T HA 0.341 4.709 4.350 0.029 0.000 0.304 397 T C 0.009 174.485 174.700 -0.374 0.000 0.991 397 T CA 0.449 62.234 62.100 -0.526 0.000 0.975 397 T CB -0.111 68.686 68.868 -0.118 0.000 1.196 397 T HN 0.993 nan 8.240 nan 0.000 0.490 398 G N 1.144 109.709 108.800 -0.392 0.000 2.631 398 G HA2 0.312 4.290 3.960 0.029 0.000 0.504 398 G HA3 0.312 4.290 3.960 0.029 0.000 0.504 398 G C -0.009 174.854 174.900 -0.062 0.000 1.306 398 G CA -0.448 44.640 45.100 -0.019 0.000 0.897 398 G HN 0.860 nan 8.290 nan 0.000 0.520 399 A N 0.215 122.993 122.820 -0.070 0.000 2.310 399 A HA 0.768 5.105 4.320 0.029 0.000 0.260 399 A C -1.259 176.136 177.584 -0.314 0.000 1.112 399 A CA -0.235 51.666 52.037 -0.226 0.000 0.804 399 A CB 0.316 19.151 19.000 -0.275 0.000 1.081 399 A HN 0.819 nan 8.150 nan 0.000 0.499 400 P HA 0.398 nan 4.420 nan 0.000 0.220 400 P C -0.773 176.277 177.300 -0.417 0.000 1.793 400 P CA 0.579 63.432 63.100 -0.412 0.000 0.917 400 P CB -0.202 31.255 31.700 -0.405 0.000 1.755 401 A N 0.845 123.477 122.820 -0.312 0.000 2.547 401 A HA 0.754 5.091 4.320 0.029 0.000 0.297 401 A C -0.779 176.774 177.584 -0.052 0.000 1.056 401 A CA -0.693 51.259 52.037 -0.143 0.000 0.688 401 A CB 1.317 20.245 19.000 -0.120 0.000 1.282 401 A HN 0.154 nan 8.150 nan 0.000 0.400 402 R N 1.179 121.680 120.500 0.001 0.000 1.077 402 R HA -0.103 4.254 4.340 0.029 0.000 0.427 402 R C 0.597 176.909 176.300 0.020 0.000 1.320 402 R CA 0.466 56.578 56.100 0.019 0.000 0.824 402 R CB -1.610 28.704 30.300 0.024 0.000 2.809 402 R HN 0.919 nan 8.270 nan 0.000 0.514 403 S N 1.637 117.354 115.700 0.027 0.000 2.440 403 S HA -0.216 4.272 4.470 0.029 0.000 0.238 403 S C 1.707 176.330 174.600 0.038 0.000 1.010 403 S CA 1.522 59.741 58.200 0.031 0.000 0.972 403 S CB -0.104 63.115 63.200 0.032 0.000 0.774 403 S HN 0.771 nan 8.310 nan 0.000 0.501 404 E N 1.809 122.035 120.200 0.044 0.000 2.268 404 E HA -0.146 4.222 4.350 0.029 0.000 0.195 404 E C 1.558 178.199 176.600 0.068 0.000 0.995 404 E CA 0.698 57.132 56.400 0.056 0.000 0.836 404 E CB -0.138 29.596 29.700 0.055 0.000 0.763 404 E HN 0.394 nan 8.360 nan 0.000 0.491 405 R N 0.545 121.080 120.500 0.057 0.000 2.062 405 R HA 0.197 4.555 4.340 0.029 0.000 0.218 405 R C 2.804 179.124 176.300 0.033 0.000 1.161 405 R CA 0.526 56.657 56.100 0.052 0.000 0.994 405 R CB -1.113 29.201 30.300 0.024 0.000 0.888 405 R HN 0.178 nan 8.270 nan 0.000 0.442 406 L N 1.524 122.758 121.223 0.018 0.000 2.081 406 L HA -0.146 4.211 4.340 0.029 0.000 0.212 406 L C 2.672 179.566 176.870 0.039 0.000 1.080 406 L CA 1.799 56.652 54.840 0.021 0.000 0.754 406 L CB -0.832 41.234 42.059 0.013 0.000 0.893 406 L HN 0.187 nan 8.230 nan 0.000 0.433 407 A N -0.372 122.473 122.820 0.041 0.000 1.948 407 A HA -0.271 4.066 4.320 0.029 0.000 0.220 407 A C 2.303 179.914 177.584 0.045 0.000 1.177 407 A CA 2.056 54.119 52.037 0.045 0.000 0.636 407 A CB -0.380 18.649 19.000 0.049 0.000 0.815 407 A HN 0.269 nan 8.150 nan 0.000 0.449 408 K N -0.203 120.227 120.400 0.049 0.000 2.062 408 K HA 0.127 4.464 4.320 0.029 0.000 0.205 408 K C 1.746 178.370 176.600 0.039 0.000 1.051 408 K CA 1.047 57.358 56.287 0.041 0.000 0.941 408 K CB -0.522 32.007 32.500 0.048 0.000 0.719 408 K HN 0.500 nan 8.250 nan 0.000 0.440 409 L N 1.016 122.289 121.223 0.083 0.000 2.083 409 L HA -0.198 4.160 4.340 0.029 0.000 0.209 409 L C 1.706 178.675 176.870 0.165 0.000 1.083 409 L CA 1.005 55.954 54.840 0.182 0.000 0.752 409 L CB -0.543 41.622 42.059 0.176 0.000 0.899 409 L HN 0.209 nan 8.230 nan 0.000 0.433 410 N N -0.090 118.664 118.700 0.089 0.000 2.142 410 N HA -0.215 4.542 4.740 0.029 0.000 0.186 410 N C 1.910 177.437 175.510 0.028 0.000 1.023 410 N CA 1.079 54.169 53.050 0.067 0.000 0.852 410 N CB -0.258 38.257 38.487 0.046 0.000 0.998 410 N HN 0.289 nan 8.380 nan 0.000 0.424 411 Q N 0.897 120.699 119.800 0.002 0.000 2.170 411 Q HA 0.049 4.406 4.340 0.029 0.000 0.203 411 Q C 1.936 177.869 176.000 -0.112 0.000 0.976 411 Q CA 1.049 56.833 55.803 -0.033 0.000 0.858 411 Q CB -0.302 28.423 28.738 -0.022 0.000 0.907 411 Q HN 0.378 nan 8.270 nan 0.000 0.433 412 L N -0.600 120.513 121.223 -0.184 0.000 2.093 412 L HA -0.134 4.223 4.340 0.029 0.000 0.208 412 L C 2.203 178.838 176.870 -0.391 0.000 1.085 412 L CA 0.766 55.328 54.840 -0.463 0.000 0.755 412 L CB -0.333 41.174 42.059 -0.921 0.000 0.904 412 L HN 0.285 nan 8.230 nan 0.000 0.435 413 L N -0.761 120.413 121.223 -0.081 0.000 2.083 413 L HA -0.203 4.154 4.340 0.029 0.000 0.209 413 L C 2.819 179.676 176.870 -0.022 0.000 1.083 413 L CA 1.227 56.108 54.840 0.069 0.000 0.752 413 L CB -0.442 41.695 42.059 0.130 0.000 0.899 413 L HN 0.213 nan 8.230 nan 0.000 0.433 414 R N 0.007 120.480 120.500 -0.045 0.000 2.073 414 R HA -0.123 4.234 4.340 0.029 0.000 0.234 414 R C 2.287 178.535 176.300 -0.087 0.000 1.134 414 R CA 1.357 57.432 56.100 -0.042 0.000 0.952 414 R CB -0.408 29.882 30.300 -0.018 0.000 0.850 414 R HN 0.307 nan 8.270 nan 0.000 0.433 415 I N 0.793 121.260 120.570 -0.172 0.000 2.179 415 I HA -0.288 3.900 4.170 0.029 0.000 0.242 415 I C 2.688 178.623 176.117 -0.305 0.000 1.088 415 I CA 1.414 62.524 61.300 -0.317 0.000 1.357 415 I CB -0.333 37.356 38.000 -0.519 0.000 1.051 415 I HN 0.288 nan 8.210 nan 0.000 0.409 416 E N 1.239 121.295 120.200 -0.240 0.000 2.070 416 E HA -0.333 4.035 4.350 0.029 0.000 0.197 416 E C 2.126 178.674 176.600 -0.088 0.000 1.004 416 E CA 1.870 58.181 56.400 -0.148 0.000 0.805 416 E CB -0.152 29.513 29.700 -0.058 0.000 0.744 416 E HN 0.488 nan 8.360 nan 0.000 0.451 417 E N 0.441 120.605 120.200 -0.060 0.000 2.058 417 E HA -0.301 4.066 4.350 0.029 0.000 0.194 417 E C 2.111 178.691 176.600 -0.033 0.000 0.997 417 E CA 1.617 57.999 56.400 -0.030 0.000 0.801 417 E CB -0.151 29.541 29.700 -0.013 0.000 0.746 417 E HN 0.395 nan 8.360 nan 0.000 0.450 418 E N 0.141 120.313 120.200 -0.047 0.000 2.110 418 E HA -0.178 4.189 4.350 0.029 0.000 0.193 418 E C 2.216 178.794 176.600 -0.036 0.000 0.988 418 E CA 0.968 57.352 56.400 -0.025 0.000 0.804 418 E CB -0.038 29.659 29.700 -0.005 0.000 0.745 418 E HN 0.356 nan 8.360 nan 0.000 0.458 419 L N -0.220 120.946 121.223 -0.095 0.000 2.240 419 L HA 0.075 4.432 4.340 0.029 0.000 0.211 419 L C 1.832 178.688 176.870 -0.023 0.000 1.106 419 L CA 0.402 55.186 54.840 -0.093 0.000 0.793 419 L CB -0.755 41.179 42.059 -0.208 0.000 0.927 419 L HN 0.437 nan 8.230 nan 0.000 0.446 420 G N 0.812 109.601 108.800 -0.018 0.000 2.660 420 G HA2 -0.444 3.533 3.960 0.029 0.000 0.321 420 G HA3 -0.444 3.533 3.960 0.029 0.000 0.321 420 G C 0.635 175.549 174.900 0.023 0.000 1.246 420 G CA 0.717 45.821 45.100 0.006 0.000 1.000 420 G HN 0.285 nan 8.290 nan 0.000 0.550 421 D N 0.821 121.241 120.400 0.032 0.000 2.264 421 D HA -0.028 4.630 4.640 0.029 0.000 0.208 421 D C 1.974 178.310 176.300 0.060 0.000 0.966 421 D CA 1.037 55.063 54.000 0.043 0.000 0.864 421 D CB -0.268 40.555 40.800 0.038 0.000 0.933 421 D HN 0.330 nan 8.370 nan 0.000 0.499 422 N N -0.118 118.625 118.700 0.072 0.000 2.413 422 N HA 0.148 4.905 4.740 0.029 0.000 0.207 422 N C -1.015 174.589 175.510 0.156 0.000 1.206 422 N CA -0.099 53.023 53.050 0.119 0.000 0.832 422 N CB 0.132 38.710 38.487 0.152 0.000 1.037 422 N HN -0.006 nan 8.380 nan 0.000 0.467 423 A N -0.840 122.043 122.820 0.105 0.000 2.572 423 A HA 0.659 4.997 4.320 0.029 0.000 0.295 423 A C -1.098 176.551 177.584 0.107 0.000 1.072 423 A CA -0.654 51.453 52.037 0.116 0.000 0.691 423 A CB 1.210 20.236 19.000 0.042 0.000 1.291 423 A HN 0.161 nan 8.150 nan 0.000 0.404 424 V N -1.314 118.673 119.914 0.122 0.000 2.962 424 V HA 0.858 4.996 4.120 0.029 0.000 0.313 424 V C -0.662 175.553 176.094 0.202 0.000 1.099 424 V CA -0.877 61.507 62.300 0.141 0.000 0.971 424 V CB 1.573 33.458 31.823 0.103 0.000 1.028 424 V HN 1.222 nan 8.190 nan 0.000 0.430 425 F N 3.728 123.723 119.950 0.075 0.000 2.420 425 F HA 0.732 5.276 4.527 0.028 0.000 0.352 425 F C 1.280 177.144 175.800 0.106 0.000 1.108 425 F CA -0.131 57.930 58.000 0.102 0.000 1.162 425 F CB 1.511 40.572 39.000 0.103 0.000 1.118 425 F HN 0.887 nan 8.300 nan 0.000 0.510 426 A N 5.237 127.788 122.820 -0.449 0.000 1.978 426 A HA 0.153 4.490 4.320 0.029 0.000 0.220 426 A C 2.055 179.363 177.584 -0.460 0.000 1.170 426 A CA 1.565 53.388 52.037 -0.357 0.000 0.636 426 A CB -1.616 17.289 19.000 -0.158 0.000 0.810 426 A HN 1.695 nan 8.150 nan 0.000 0.448 427 G N -0.736 107.391 108.800 -1.121 0.000 2.651 427 G HA2 -0.387 3.590 3.960 0.029 0.000 0.315 427 G HA3 -0.387 3.590 3.960 0.029 0.000 0.315 427 G C 0.772 175.658 174.900 -0.023 0.000 1.258 427 G CA 0.562 45.390 45.100 -0.453 0.000 1.002 427 G HN 0.406 nan 8.290 nan 0.000 0.551 428 E N 1.548 121.788 120.200 0.067 0.000 2.347 428 E HA -0.031 4.337 4.350 0.029 0.000 0.196 428 E C 1.366 177.991 176.600 0.041 0.000 1.008 428 E CA 0.535 57.019 56.400 0.140 0.000 0.852 428 E CB -0.148 29.601 29.700 0.081 0.000 0.783 428 E HN 0.438 nan 8.360 nan 0.000 0.505 429 N N 1.028 119.719 118.700 -0.015 0.000 2.378 429 N HA 0.014 4.772 4.740 0.029 0.000 0.243 429 N C 1.001 176.439 175.510 -0.120 0.000 1.137 429 N CA -0.091 52.895 53.050 -0.107 0.000 0.862 429 N CB -0.185 38.278 38.487 -0.041 0.000 1.116 429 N HN 0.211 nan 8.380 nan 0.000 0.499 430 F N -0.053 119.891 119.950 -0.011 0.000 2.234 430 F HA -0.068 4.477 4.527 0.029 0.000 0.299 430 F C 2.320 178.135 175.800 0.026 0.000 1.087 430 F CA 0.820 58.826 58.000 0.009 0.000 1.340 430 F CB -0.712 38.336 39.000 0.081 0.000 1.031 430 F HN 0.123 nan 8.300 nan 0.000 0.500 431 H N -0.070 118.505 119.070 -0.824 0.000 2.353 431 H HA -0.171 4.402 4.556 0.029 0.000 0.298 431 H C 0.704 175.753 175.328 -0.465 0.000 1.103 431 H CA 2.342 58.034 56.048 -0.593 0.000 1.293 431 H CB -0.358 28.912 29.762 -0.821 0.000 1.372 431 H HN 0.344 nan 8.280 nan 0.000 0.501 432 H N -0.926 118.051 119.070 -0.155 0.000 2.502 432 H HA 0.252 4.826 4.556 0.029 0.000 0.268 432 H C 1.664 176.925 175.328 -0.113 0.000 1.177 432 H CA 0.400 56.362 56.048 -0.142 0.000 0.961 432 H CB 0.204 29.922 29.762 -0.073 0.000 1.737 432 H HN 0.552 nan 8.280 nan 0.000 0.569 433 G N 1.040 109.845 108.800 0.008 0.000 2.485 433 G HA2 -0.275 3.702 3.960 0.029 0.000 0.221 433 G HA3 -0.275 3.702 3.960 0.029 0.000 0.221 433 G C 1.441 176.289 174.900 -0.086 0.000 1.115 433 G CA 0.948 46.042 45.100 -0.009 0.000 0.751 433 G HN 0.492 nan 8.290 nan 0.000 0.567 434 D N 0.540 120.816 120.400 -0.207 0.000 2.269 434 D HA -0.057 4.601 4.640 0.029 0.000 0.208 434 D C 1.857 177.987 176.300 -0.283 0.000 0.963 434 D CA 0.737 54.492 54.000 -0.409 0.000 0.864 434 D CB -0.231 39.916 40.800 -1.089 0.000 0.936 434 D HN 0.295 nan 8.370 nan 0.000 0.505 435 K N -0.139 120.150 120.400 -0.185 0.000 2.374 435 K HA 0.229 4.566 4.320 0.029 0.000 0.196 435 K C 1.066 177.616 176.600 -0.084 0.000 1.023 435 K CA -0.348 55.855 56.287 -0.140 0.000 1.103 435 K CB 0.601 33.008 32.500 -0.154 0.000 0.848 435 K HN 0.097 nan 8.250 nan 0.000 0.528 436 L N 0.000 121.186 121.223 -0.062 0.000 2.949 436 L HA 0.000 4.357 4.340 0.029 0.000 0.249 436 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 436 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502