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 2al1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 V N 3.167 123.093 119.914 0.020 0.000 2.405 2 V HA 0.320 4.421 4.120 -0.031 0.000 0.264 2 V C 1.507 177.639 176.094 0.064 0.000 1.048 2 V CA 0.958 63.305 62.300 0.078 0.000 0.966 2 V CB 0.656 32.565 31.823 0.144 0.000 1.015 2 V HN 1.315 nan 8.190 nan 0.000 0.477 3 S N 3.489 119.232 115.700 0.071 0.000 2.492 3 S HA 0.213 4.664 4.470 -0.031 0.000 0.218 3 S C 0.508 175.147 174.600 0.065 0.000 1.016 3 S CA -0.079 58.151 58.200 0.052 0.000 0.916 3 S CB 0.244 63.466 63.200 0.037 0.000 0.791 3 S HN 0.664 nan 8.310 nan 0.000 0.513 4 K N 0.367 120.821 120.400 0.091 0.000 2.561 4 K HA 0.550 4.851 4.320 -0.031 0.000 0.254 4 K C -2.254 174.421 176.600 0.125 0.000 0.942 4 K CA -0.554 55.790 56.287 0.095 0.000 0.818 4 K CB 2.312 34.849 32.500 0.062 0.000 1.306 4 K HN 0.043 nan 8.250 nan 0.000 0.435 5 V N 4.290 124.284 119.914 0.133 0.000 2.540 5 V HA 0.524 4.625 4.120 -0.031 0.000 0.302 5 V C -1.450 174.742 176.094 0.164 0.000 1.035 5 V CA -0.739 61.626 62.300 0.109 0.000 0.873 5 V CB 1.462 33.310 31.823 0.040 0.000 0.992 5 V HN 0.750 nan 8.190 nan 0.000 0.428 6 Y N 3.424 123.720 120.300 -0.007 0.000 2.470 6 Y HA 0.781 5.311 4.550 -0.035 0.000 0.341 6 Y C -0.376 175.511 175.900 -0.022 0.000 1.021 6 Y CA -0.630 57.465 58.100 -0.008 0.000 1.025 6 Y CB 1.876 40.336 38.460 -0.000 0.000 1.266 6 Y HN 0.789 nan 8.280 nan 0.000 0.448 7 A N 6.481 128.856 122.820 -0.742 0.000 2.355 7 A HA 0.950 5.252 4.320 -0.031 0.000 0.324 7 A C -1.158 175.927 177.584 -0.832 0.000 1.117 7 A CA -0.917 50.764 52.037 -0.593 0.000 0.785 7 A CB 1.299 20.101 19.000 -0.328 0.000 1.254 7 A HN 0.885 nan 8.150 nan 0.000 0.453 8 R N 0.289 120.515 120.500 -0.457 0.000 2.836 8 R HA 0.741 5.062 4.340 -0.031 0.000 0.269 8 R C -1.044 175.130 176.300 -0.211 0.000 1.010 8 R CA -0.574 55.354 56.100 -0.287 0.000 0.930 8 R CB 1.340 31.578 30.300 -0.103 0.000 1.218 8 R HN 0.419 nan 8.270 nan 0.000 0.473 9 S N 0.769 116.352 115.700 -0.195 0.000 2.523 9 S HA 0.388 4.839 4.470 -0.031 0.000 0.275 9 S C 0.217 174.685 174.600 -0.220 0.000 1.281 9 S CA -0.564 57.466 58.200 -0.283 0.000 1.050 9 S CB 1.073 64.028 63.200 -0.407 0.000 0.937 9 S HN 0.482 nan 8.310 nan 0.000 0.492 10 V N 1.342 121.100 119.914 -0.260 0.000 3.119 10 V HA 0.722 4.823 4.120 -0.031 0.000 0.311 10 V C -1.760 174.146 176.094 -0.313 0.000 1.259 10 V CA -1.096 61.112 62.300 -0.154 0.000 1.067 10 V CB 0.929 32.740 31.823 -0.019 0.000 1.123 10 V HN 0.684 nan 8.190 nan 0.000 0.463 11 Y N 1.238 121.513 120.300 -0.042 0.000 2.377 11 Y HA 0.623 5.155 4.550 -0.031 0.000 0.339 11 Y C 0.279 176.163 175.900 -0.028 0.000 1.011 11 Y CA -0.461 57.616 58.100 -0.038 0.000 1.093 11 Y CB 1.308 39.772 38.460 0.007 0.000 1.201 11 Y HN 0.979 nan 8.280 nan 0.000 0.455 12 D N -0.685 119.763 120.400 0.081 0.000 2.478 12 D HA 0.070 4.692 4.640 -0.031 0.000 0.274 12 D C 0.968 177.312 176.300 0.073 0.000 1.234 12 D CA -0.286 53.742 54.000 0.048 0.000 1.069 12 D CB 0.413 41.212 40.800 -0.003 0.000 1.113 12 D HN 0.402 nan 8.370 nan 0.000 0.571 13 S N -1.555 114.170 115.700 0.041 0.000 2.561 13 S HA -0.013 4.439 4.470 -0.031 0.000 0.225 13 S C 1.443 176.065 174.600 0.036 0.000 0.977 13 S CA 0.064 58.287 58.200 0.038 0.000 0.926 13 S CB -0.301 62.913 63.200 0.022 0.000 0.769 13 S HN 0.463 nan 8.310 nan 0.000 0.533 14 R N 0.500 121.022 120.500 0.038 0.000 2.334 14 R HA 0.260 4.581 4.340 -0.031 0.000 0.216 14 R C 1.206 177.554 176.300 0.080 0.000 0.905 14 R CA 0.413 56.539 56.100 0.043 0.000 1.064 14 R CB 0.071 30.387 30.300 0.027 0.000 1.046 14 R HN 0.559 nan 8.270 nan 0.000 0.508 15 G N 1.449 110.320 108.800 0.118 0.000 2.147 15 G HA2 -0.286 3.656 3.960 -0.031 0.000 0.244 15 G HA3 -0.286 3.656 3.960 -0.031 0.000 0.244 15 G C -0.518 174.561 174.900 0.297 0.000 1.005 15 G CA 0.036 45.259 45.100 0.204 0.000 0.713 15 G HN 0.396 nan 8.290 nan 0.000 0.515 16 N N 0.973 119.772 118.700 0.165 0.000 2.456 16 N HA 0.589 5.310 4.740 -0.031 0.000 0.296 16 N C -2.729 172.687 175.510 -0.158 0.000 1.102 16 N CA -1.872 51.211 53.050 0.055 0.000 0.924 16 N CB 1.723 40.216 38.487 0.010 0.000 1.186 16 N HN 0.000 nan 8.380 nan 0.000 0.492 17 P HA 0.047 nan 4.420 nan 0.000 0.269 17 P C -0.525 176.516 177.300 -0.431 0.000 1.209 17 P CA 0.115 62.765 63.100 -0.749 0.000 0.776 17 P CB 0.914 31.940 31.700 -1.122 0.000 0.876 18 T N 0.819 115.143 114.554 -0.385 0.000 2.754 18 T HA 0.416 4.748 4.350 -0.031 0.000 0.296 18 T C -1.299 173.256 174.700 -0.241 0.000 1.205 18 T CA -0.611 61.337 62.100 -0.253 0.000 1.009 18 T CB 0.784 69.556 68.868 -0.161 0.000 1.368 18 T HN -0.041 nan 8.240 nan 0.000 0.509 19 V N 2.572 122.377 119.914 -0.183 0.000 2.432 19 V HA 0.504 4.605 4.120 -0.031 0.000 0.275 19 V C 0.181 176.191 176.094 -0.139 0.000 1.043 19 V CA -0.428 61.768 62.300 -0.173 0.000 0.925 19 V CB 1.126 32.858 31.823 -0.153 0.000 0.985 19 V HN 0.831 nan 8.190 nan 0.000 0.466 20 E N 4.006 124.123 120.200 -0.138 0.000 2.171 20 E HA 0.614 4.945 4.350 -0.031 0.000 0.271 20 E C -1.591 174.945 176.600 -0.108 0.000 0.916 20 E CA -0.508 55.835 56.400 -0.096 0.000 0.774 20 E CB 2.003 31.668 29.700 -0.060 0.000 1.128 20 E HN 0.466 nan 8.360 nan 0.000 0.403 21 V N 4.215 124.084 119.914 -0.076 0.000 2.513 21 V HA 0.321 4.422 4.120 -0.031 0.000 0.299 21 V C -0.513 175.584 176.094 0.004 0.000 1.035 21 V CA -0.653 61.606 62.300 -0.067 0.000 0.889 21 V CB 1.774 33.544 31.823 -0.089 0.000 0.988 21 V HN 0.751 nan 8.190 nan 0.000 0.440 22 E N 3.733 123.966 120.200 0.056 0.000 2.176 22 E HA 0.530 4.861 4.350 -0.031 0.000 0.267 22 E C -1.154 175.511 176.600 0.109 0.000 0.893 22 E CA -0.579 55.883 56.400 0.103 0.000 0.761 22 E CB 2.630 32.417 29.700 0.144 0.000 1.133 22 E HN 0.509 nan 8.360 nan 0.000 0.409 23 L N 2.857 124.157 121.223 0.129 0.000 2.305 23 L HA 0.429 4.750 4.340 -0.031 0.000 0.284 23 L C -0.910 176.092 176.870 0.220 0.000 1.013 23 L CA -0.195 54.735 54.840 0.151 0.000 0.819 23 L CB 1.433 43.567 42.059 0.126 0.000 1.227 23 L HN 0.438 nan 8.230 nan 0.000 0.417 24 T N 2.827 117.480 114.554 0.165 0.000 2.771 24 T HA 0.562 4.894 4.350 -0.031 0.000 0.281 24 T C 0.050 174.849 174.700 0.165 0.000 0.982 24 T CA -0.399 61.783 62.100 0.137 0.000 0.978 24 T CB 1.383 70.289 68.868 0.063 0.000 0.930 24 T HN 0.769 nan 8.240 nan 0.000 0.447 25 T N -0.869 113.810 114.554 0.209 0.000 2.773 25 T HA 0.400 4.732 4.350 -0.031 0.000 0.278 25 T C 1.191 175.962 174.700 0.119 0.000 1.011 25 T CA -0.836 61.365 62.100 0.168 0.000 1.014 25 T CB 1.383 70.371 68.868 0.201 0.000 1.293 25 T HN 0.453 nan 8.240 nan 0.000 0.554 26 E N 0.338 120.591 120.200 0.089 0.000 2.409 26 E HA -0.090 4.241 4.350 -0.031 0.000 0.198 26 E C 0.980 177.625 176.600 0.074 0.000 1.024 26 E CA 0.728 57.164 56.400 0.059 0.000 0.861 26 E CB -0.168 29.555 29.700 0.039 0.000 0.788 26 E HN 0.507 nan 8.360 nan 0.000 0.521 27 K N 0.710 121.198 120.400 0.147 0.000 2.379 27 K HA 0.228 4.529 4.320 -0.031 0.000 0.194 27 K C 1.079 177.736 176.600 0.095 0.000 1.031 27 K CA 0.746 57.142 56.287 0.181 0.000 1.037 27 K CB 0.955 33.638 32.500 0.304 0.000 0.824 27 K HN 0.317 nan 8.250 nan 0.000 0.516 28 G N -0.062 108.733 108.800 -0.008 0.000 2.270 28 G HA2 -0.094 3.848 3.960 -0.031 0.000 0.268 28 G HA3 -0.094 3.848 3.960 -0.031 0.000 0.268 28 G C -1.596 173.021 174.900 -0.472 0.000 1.312 28 G CA -0.703 44.232 45.100 -0.274 0.000 1.050 28 G HN -0.135 nan 8.290 nan 0.000 0.474 29 V N 0.822 120.367 119.914 -0.616 0.000 2.384 29 V HA 0.698 4.799 4.120 -0.031 0.000 0.287 29 V C -0.844 174.899 176.094 -0.585 0.000 1.020 29 V CA -0.369 61.681 62.300 -0.417 0.000 0.850 29 V CB 0.919 32.629 31.823 -0.187 0.000 0.987 29 V HN 0.557 nan 8.190 nan 0.000 0.436 30 F N 4.000 123.966 119.950 0.026 0.000 2.467 30 F HA 0.656 5.148 4.527 -0.058 0.000 0.336 30 F C 0.291 176.107 175.800 0.026 0.000 1.123 30 F CA -0.592 57.425 58.000 0.028 0.000 0.964 30 F CB 1.577 40.593 39.000 0.027 0.000 1.136 30 F HN 0.334 nan 8.300 nan 0.000 0.447 31 R N 1.969 122.574 120.500 0.175 0.000 2.494 31 R HA 0.757 5.078 4.340 -0.031 0.000 0.305 31 R C -1.317 175.038 176.300 0.092 0.000 0.959 31 R CA -0.290 55.870 56.100 0.100 0.000 0.864 31 R CB 1.499 31.838 30.300 0.065 0.000 1.159 31 R HN 0.729 nan 8.270 nan 0.000 0.446 32 S N 4.625 120.349 115.700 0.040 0.000 2.536 32 S HA 0.573 5.024 4.470 -0.031 0.000 0.287 32 S C -0.729 173.854 174.600 -0.028 0.000 1.101 32 S CA -0.682 57.520 58.200 0.002 0.000 0.950 32 S CB 1.431 64.594 63.200 -0.061 0.000 1.056 32 S HN 0.513 nan 8.310 nan 0.000 0.481 33 I N 1.719 122.275 120.570 -0.024 0.000 2.509 33 I HA 0.470 4.622 4.170 -0.031 0.000 0.293 33 I C -0.724 175.362 176.117 -0.053 0.000 1.020 33 I CA -1.207 60.071 61.300 -0.038 0.000 1.088 33 I CB 1.841 39.834 38.000 -0.012 0.000 1.267 33 I HN 0.223 nan 8.210 nan 0.000 0.430 34 V N 6.998 126.869 119.914 -0.072 0.000 2.461 34 V HA 0.262 4.364 4.120 -0.031 0.000 0.275 34 V C -1.801 174.259 176.094 -0.057 0.000 1.047 34 V CA -1.219 61.036 62.300 -0.074 0.000 0.955 34 V CB 0.799 32.568 31.823 -0.090 0.000 0.988 34 V HN 0.618 nan 8.190 nan 0.000 0.471 35 P HA 0.333 nan 4.420 nan 0.000 0.282 35 P C -0.694 176.581 177.300 -0.042 0.000 1.287 35 P CA -0.506 62.577 63.100 -0.029 0.000 0.792 35 P CB 1.349 33.047 31.700 -0.003 0.000 1.163 36 S N -1.187 114.487 115.700 -0.043 0.000 2.614 36 S HA 0.606 5.057 4.470 -0.031 0.000 0.275 36 S C -0.228 174.346 174.600 -0.044 0.000 1.161 36 S CA -0.645 57.528 58.200 -0.045 0.000 0.969 36 S CB 0.391 63.560 63.200 -0.051 0.000 1.059 36 S HN 0.636 nan 8.310 nan 0.000 0.482 37 G N 1.948 110.730 108.800 -0.030 0.000 2.537 37 G HA2 0.584 4.525 3.960 -0.031 0.000 0.273 37 G HA3 0.584 4.525 3.960 -0.031 0.000 0.273 37 G C 0.790 175.692 174.900 0.004 0.000 1.189 37 G CA -0.027 45.064 45.100 -0.016 0.000 0.881 37 G HN 1.035 nan 8.290 nan 0.000 0.535 38 A N 0.230 123.078 122.820 0.047 0.000 1.963 38 A HA 0.306 4.607 4.320 -0.031 0.000 0.211 38 A C 1.838 179.466 177.584 0.074 0.000 1.380 38 A CA 1.095 53.179 52.037 0.079 0.000 0.690 38 A CB -0.437 18.652 19.000 0.148 0.000 1.060 38 A HN 1.206 nan 8.150 nan 0.000 0.498 39 S N 2.247 118.004 115.700 0.095 0.000 4.139 39 S HA 0.327 4.779 4.470 -0.031 0.000 0.215 39 S C 0.159 174.761 174.600 0.003 0.000 1.390 39 S CA 0.129 58.343 58.200 0.022 0.000 0.885 39 S CB -1.297 61.885 63.200 -0.029 0.000 1.560 39 S HN 0.575 nan 8.310 nan 0.000 0.449 40 T N 0.222 114.775 114.554 -0.002 0.000 2.832 40 T HA 0.566 4.898 4.350 -0.031 0.000 0.296 40 T C 0.798 175.479 174.700 -0.033 0.000 0.968 40 T CA -0.542 61.550 62.100 -0.013 0.000 1.107 40 T CB 0.960 69.819 68.868 -0.015 0.000 0.916 40 T HN 0.555 nan 8.240 nan 0.000 0.517 41 G N 1.135 109.918 108.800 -0.028 0.000 2.432 41 G HA2 0.243 4.184 3.960 -0.031 0.000 0.239 41 G HA3 0.243 4.184 3.960 -0.031 0.000 0.239 41 G C 1.027 175.880 174.900 -0.078 0.000 1.291 41 G CA -0.524 44.553 45.100 -0.038 0.000 0.863 41 G HN 0.827 nan 8.290 nan 0.000 0.560 42 V N 2.125 121.937 119.914 -0.171 0.000 3.078 42 V HA -0.079 4.022 4.120 -0.031 0.000 0.265 42 V C 1.458 177.335 176.094 -0.361 0.000 1.122 42 V CA 1.406 63.532 62.300 -0.291 0.000 1.141 42 V CB -0.629 30.954 31.823 -0.399 0.000 0.735 42 V HN 0.777 nan 8.190 nan 0.000 0.498 43 H N -0.156 118.902 119.070 -0.021 0.000 2.549 43 H HA 0.341 4.878 4.556 -0.031 0.000 0.279 43 H C 0.651 175.967 175.328 -0.019 0.000 1.018 43 H CA -0.262 55.777 56.048 -0.015 0.000 1.175 43 H CB 0.245 30.000 29.762 -0.012 0.000 1.485 43 H HN 0.591 nan 8.280 nan 0.000 0.543 44 E N 1.073 121.300 120.200 0.045 0.000 2.404 44 E HA 0.317 4.649 4.350 -0.031 0.000 0.261 44 E C 0.342 176.948 176.600 0.010 0.000 1.074 44 E CA -0.375 56.039 56.400 0.022 0.000 0.917 44 E CB 1.218 30.918 29.700 -0.001 0.000 0.965 44 E HN 0.252 nan 8.360 nan 0.000 0.433 45 A N 2.268 125.090 122.820 0.003 0.000 2.507 45 A HA -0.005 4.296 4.320 -0.031 0.000 0.235 45 A C -0.086 177.488 177.584 -0.018 0.000 1.070 45 A CA -0.300 51.733 52.037 -0.008 0.000 0.768 45 A CB 0.114 19.105 19.000 -0.015 0.000 1.011 45 A HN 0.496 nan 8.150 nan 0.000 0.502 46 L N 1.153 122.362 121.223 -0.022 0.000 2.477 46 L HA 0.154 4.476 4.340 -0.031 0.000 0.272 46 L C 0.666 177.516 176.870 -0.034 0.000 1.157 46 L CA 0.503 55.326 54.840 -0.028 0.000 0.889 46 L CB 0.126 42.167 42.059 -0.030 0.000 1.158 46 L HN 0.747 nan 8.230 nan 0.000 0.473 47 E N 6.266 126.445 120.200 -0.035 0.000 2.052 47 E HA 0.107 4.438 4.350 -0.031 0.000 0.283 47 E C -0.448 176.127 176.600 -0.042 0.000 1.071 47 E CA -0.363 56.012 56.400 -0.041 0.000 0.851 47 E CB 0.583 30.258 29.700 -0.041 0.000 1.066 47 E HN 0.741 nan 8.360 nan 0.000 0.396 48 M N 5.824 125.398 119.600 -0.044 0.000 2.143 48 M HA 0.196 4.657 4.480 -0.031 0.000 0.348 48 M C -0.787 175.493 176.300 -0.033 0.000 1.375 48 M CA -0.161 55.115 55.300 -0.039 0.000 1.124 48 M CB 0.211 32.792 32.600 -0.032 0.000 1.669 48 M HN 0.353 nan 8.290 nan 0.000 0.469 49 R N 3.228 123.712 120.500 -0.027 0.000 2.778 49 R HA 0.291 4.612 4.340 -0.031 0.000 0.277 49 R C -0.092 176.222 176.300 0.023 0.000 0.977 49 R CA -0.696 55.399 56.100 -0.008 0.000 0.950 49 R CB 1.230 31.523 30.300 -0.010 0.000 1.165 49 R HN 0.678 nan 8.270 nan 0.000 0.474 50 D N 0.470 120.922 120.400 0.087 0.000 2.162 50 D HA 0.017 4.639 4.640 -0.031 0.000 0.203 50 D C 1.049 177.410 176.300 0.102 0.000 0.967 50 D CA 1.523 55.632 54.000 0.183 0.000 0.840 50 D CB 0.093 41.045 40.800 0.255 0.000 0.972 50 D HN 0.900 nan 8.370 nan 0.000 0.482 51 G N 1.475 110.325 108.800 0.084 0.000 2.153 51 G HA2 -0.269 3.673 3.960 -0.031 0.000 0.252 51 G HA3 -0.269 3.673 3.960 -0.031 0.000 0.252 51 G C -0.070 174.876 174.900 0.077 0.000 0.994 51 G CA 0.372 45.509 45.100 0.062 0.000 0.698 51 G HN 0.342 nan 8.290 nan 0.000 0.521 52 D N 0.224 120.691 120.400 0.112 0.000 2.344 52 D HA 0.325 4.946 4.640 -0.031 0.000 0.253 52 D C 1.479 177.830 176.300 0.086 0.000 1.255 52 D CA -0.280 53.780 54.000 0.100 0.000 0.894 52 D CB 0.399 41.272 40.800 0.122 0.000 1.067 52 D HN 0.325 nan 8.370 nan 0.000 0.492 53 K N 1.093 121.528 120.400 0.059 0.000 2.362 53 K HA -0.089 4.212 4.320 -0.031 0.000 0.200 53 K C 1.623 178.243 176.600 0.034 0.000 1.046 53 K CA 0.921 57.238 56.287 0.049 0.000 0.952 53 K CB 0.188 32.709 32.500 0.035 0.000 0.753 53 K HN 0.385 nan 8.250 nan 0.000 0.466 54 S N -0.157 115.555 115.700 0.021 0.000 2.575 54 S HA 0.110 4.561 4.470 -0.031 0.000 0.215 54 S C 0.187 174.755 174.600 -0.055 0.000 0.966 54 S CA -0.123 58.069 58.200 -0.013 0.000 0.911 54 S CB 0.278 63.468 63.200 -0.017 0.000 0.780 54 S HN -0.095 nan 8.310 nan 0.000 0.514 55 K N 0.946 121.331 120.400 -0.025 0.000 2.471 55 K HA 0.207 4.509 4.320 -0.031 0.000 0.252 55 K C -0.763 175.904 176.600 0.111 0.000 0.938 55 K CA -0.527 55.687 56.287 -0.123 0.000 0.796 55 K CB 0.843 33.257 32.500 -0.143 0.000 1.161 55 K HN 0.252 nan 8.250 nan 0.000 0.425 56 W N 3.837 125.162 121.300 0.042 0.000 4.849 56 W HA -0.243 4.399 4.660 -0.029 0.000 0.358 56 W C 0.022 176.564 176.519 0.039 0.000 1.331 56 W CA 0.432 57.808 57.345 0.050 0.000 0.844 56 W CB -1.800 27.678 29.460 0.030 0.000 2.434 56 W HN 0.785 nan 8.180 nan 0.000 1.458 57 M N -1.832 117.876 119.600 0.180 0.000 2.818 57 M HA -0.256 4.206 4.480 -0.031 0.000 0.194 57 M C 1.404 177.777 176.300 0.123 0.000 0.586 57 M CA 2.396 57.771 55.300 0.126 0.000 0.664 57 M CB -2.558 30.115 32.600 0.121 0.000 2.418 57 M HN 1.057 nan 8.290 nan 0.000 0.517 58 G N -0.258 108.632 108.800 0.150 0.000 2.157 58 G HA2 -0.308 3.634 3.960 -0.031 0.000 0.248 58 G HA3 -0.308 3.634 3.960 -0.031 0.000 0.248 58 G C 0.576 175.553 174.900 0.128 0.000 0.979 58 G CA 0.664 45.840 45.100 0.127 0.000 0.650 58 G HN 0.535 nan 8.290 nan 0.000 0.529 59 K N 0.643 121.139 120.400 0.160 0.000 2.498 59 K HA 0.418 4.719 4.320 -0.031 0.000 0.207 59 K C 1.457 178.051 176.600 -0.010 0.000 1.033 59 K CA 0.123 56.452 56.287 0.070 0.000 1.138 59 K CB 0.725 33.256 32.500 0.051 0.000 0.860 59 K HN 0.409 nan 8.250 nan 0.000 0.490 60 G N 0.577 109.428 108.800 0.084 0.000 2.559 60 G HA2 0.129 4.070 3.960 -0.031 0.000 0.235 60 G HA3 0.129 4.070 3.960 -0.031 0.000 0.235 60 G C 0.606 175.411 174.900 -0.158 0.000 1.266 60 G CA -0.336 44.708 45.100 -0.094 0.000 0.847 60 G HN 0.163 nan 8.290 nan 0.000 0.583 61 V N 0.588 120.316 119.914 -0.310 0.000 2.988 61 V HA 0.299 4.401 4.120 -0.031 0.000 0.356 61 V C 1.677 177.677 176.094 -0.157 0.000 1.380 61 V CA -0.197 61.985 62.300 -0.195 0.000 1.184 61 V CB -0.511 31.164 31.823 -0.246 0.000 1.204 61 V HN 0.634 nan 8.190 nan 0.000 0.530 62 L N -0.306 120.841 121.223 -0.128 0.000 2.079 62 L HA -0.115 4.206 4.340 -0.031 0.000 0.210 62 L C 2.642 179.422 176.870 -0.149 0.000 1.081 62 L CA 2.284 57.042 54.840 -0.137 0.000 0.752 62 L CB -0.711 41.280 42.059 -0.114 0.000 0.896 62 L HN 0.466 nan 8.230 nan 0.000 0.433 63 H N -0.576 118.469 119.070 -0.041 0.000 2.357 63 H HA -0.070 4.467 4.556 -0.031 0.000 0.301 63 H C 2.309 177.605 175.328 -0.054 0.000 1.082 63 H CA 1.307 57.334 56.048 -0.035 0.000 1.342 63 H CB -0.072 29.675 29.762 -0.025 0.000 1.389 63 H HN 0.342 nan 8.280 nan 0.000 0.511 64 A N 0.356 123.202 122.820 0.044 0.000 1.877 64 A HA -0.150 4.151 4.320 -0.031 0.000 0.216 64 A C 2.555 180.099 177.584 -0.066 0.000 1.186 64 A CA 1.693 53.715 52.037 -0.025 0.000 0.620 64 A CB -0.899 18.066 19.000 -0.058 0.000 0.822 64 A HN 0.247 nan 8.150 nan 0.000 0.443 65 V N 0.250 120.102 119.914 -0.103 0.000 2.332 65 V HA -0.285 3.817 4.120 -0.031 0.000 0.248 65 V C 2.558 178.586 176.094 -0.111 0.000 1.055 65 V CA 2.448 64.663 62.300 -0.141 0.000 1.038 65 V CB -0.626 31.091 31.823 -0.176 0.000 0.651 65 V HN 0.692 nan 8.190 nan 0.000 0.450 66 K N 0.206 120.559 120.400 -0.079 0.000 2.097 66 K HA -0.194 4.107 4.320 -0.031 0.000 0.206 66 K C 1.898 178.483 176.600 -0.024 0.000 1.049 66 K CA 1.941 58.198 56.287 -0.050 0.000 0.933 66 K CB -0.245 32.225 32.500 -0.049 0.000 0.717 66 K HN 0.607 nan 8.250 nan 0.000 0.442 67 N N -0.262 118.429 118.700 -0.016 0.000 2.223 67 N HA -0.145 4.577 4.740 -0.031 0.000 0.185 67 N C 1.638 177.139 175.510 -0.016 0.000 1.016 67 N CA 0.982 54.028 53.050 -0.007 0.000 0.863 67 N CB 0.128 38.612 38.487 -0.006 0.000 0.983 67 N HN -0.037 nan 8.380 nan 0.000 0.429 68 V N 1.577 121.464 119.914 -0.044 0.000 2.270 68 V HA -0.190 3.912 4.120 -0.031 0.000 0.245 68 V C 1.751 177.832 176.094 -0.021 0.000 1.043 68 V CA 1.502 63.773 62.300 -0.050 0.000 1.014 68 V CB -0.440 31.322 31.823 -0.102 0.000 0.645 68 V HN 0.385 nan 8.190 nan 0.000 0.447 69 N N -0.058 118.622 118.700 -0.033 0.000 2.354 69 N HA -0.094 4.627 4.740 -0.031 0.000 0.179 69 N C 1.235 176.769 175.510 0.041 0.000 1.021 69 N CA 1.256 54.311 53.050 0.009 0.000 0.887 69 N CB -0.092 38.391 38.487 -0.006 0.000 0.974 69 N HN 0.482 nan 8.380 nan 0.000 0.437 70 D N -1.198 119.219 120.400 0.028 0.000 2.454 70 D HA 0.139 4.760 4.640 -0.031 0.000 0.214 70 D C 1.640 177.967 176.300 0.045 0.000 1.088 70 D CA 0.207 54.230 54.000 0.038 0.000 0.855 70 D CB 0.894 41.709 40.800 0.026 0.000 1.025 70 D HN -0.030 nan 8.370 nan 0.000 0.502 71 V N 0.001 119.941 119.914 0.044 0.000 3.001 71 V HA 0.137 4.238 4.120 -0.031 0.000 0.228 71 V C 2.206 178.353 176.094 0.089 0.000 1.204 71 V CA 0.060 62.391 62.300 0.051 0.000 1.247 71 V CB 0.070 31.908 31.823 0.026 0.000 1.093 71 V HN -0.015 nan 8.190 nan 0.000 0.504 72 I N 1.214 121.836 120.570 0.087 0.000 2.202 72 I HA -0.179 3.973 4.170 -0.031 0.000 0.242 72 I C 2.753 179.007 176.117 0.229 0.000 1.091 72 I CA 1.660 63.059 61.300 0.164 0.000 1.368 72 I CB -0.543 37.510 38.000 0.087 0.000 1.058 72 I HN 0.316 nan 8.210 nan 0.000 0.410 73 A N 1.420 124.323 122.820 0.138 0.000 1.865 73 A HA -0.140 4.162 4.320 -0.031 0.000 0.217 73 A C 0.089 177.783 177.584 0.183 0.000 1.191 73 A CA 1.963 54.090 52.037 0.148 0.000 0.623 73 A CB -2.052 17.010 19.000 0.103 0.000 0.826 73 A HN 0.273 nan 8.150 nan 0.000 0.444 74 P HA -0.097 nan 4.420 nan 0.000 0.216 74 P C 1.703 179.095 177.300 0.153 0.000 1.153 74 P CA 1.987 65.163 63.100 0.127 0.000 0.848 74 P CB -0.156 31.603 31.700 0.099 0.000 0.787 75 A N -1.474 121.481 122.820 0.225 0.000 1.930 75 A HA -0.167 4.134 4.320 -0.031 0.000 0.217 75 A C 2.134 179.886 177.584 0.281 0.000 1.175 75 A CA 1.230 53.455 52.037 0.314 0.000 0.627 75 A CB -1.771 17.494 19.000 0.441 0.000 0.815 75 A HN 0.135 nan 8.150 nan 0.000 0.443 76 F N 0.326 120.338 119.950 0.105 0.000 2.163 76 F HA -0.104 4.398 4.527 -0.042 0.000 0.297 76 F C 2.256 177.938 175.800 -0.197 0.000 1.094 76 F CA 1.755 59.591 58.000 -0.273 0.000 1.290 76 F CB -0.030 38.907 39.000 -0.106 0.000 1.017 76 F HN 0.030 nan 8.300 nan 0.000 0.483 77 V N 0.291 120.275 119.914 0.117 0.000 2.343 77 V HA -0.292 3.809 4.120 -0.031 0.000 0.247 77 V C 2.343 178.403 176.094 -0.056 0.000 1.051 77 V CA 2.068 64.390 62.300 0.037 0.000 1.036 77 V CB -0.667 31.210 31.823 0.091 0.000 0.654 77 V HN 0.187 nan 8.190 nan 0.000 0.451 78 K N 1.055 121.437 120.400 -0.030 0.000 2.032 78 K HA -0.140 4.161 4.320 -0.031 0.000 0.209 78 K C 2.073 178.608 176.600 -0.109 0.000 1.048 78 K CA 1.862 58.126 56.287 -0.039 0.000 0.927 78 K CB -0.731 31.777 32.500 0.013 0.000 0.712 78 K HN 0.414 nan 8.250 nan 0.000 0.441 79 A N 0.601 123.293 122.820 -0.213 0.000 1.930 79 A HA -0.106 4.196 4.320 -0.031 0.000 0.217 79 A C 0.807 178.190 177.584 -0.335 0.000 1.175 79 A CA 1.281 53.140 52.037 -0.297 0.000 0.627 79 A CB -0.610 18.079 19.000 -0.519 0.000 0.815 79 A HN 0.642 nan 8.150 nan 0.000 0.443 80 N N -0.812 117.641 118.700 -0.411 0.000 2.705 80 N HA -0.155 4.566 4.740 -0.031 0.000 0.255 80 N C -0.512 174.779 175.510 -0.364 0.000 1.008 80 N CA 0.581 53.425 53.050 -0.342 0.000 0.742 80 N CB -1.916 36.465 38.487 -0.177 0.000 0.906 80 N HN 0.526 nan 8.380 nan 0.000 0.541 81 I N 0.172 120.391 120.570 -0.585 0.000 2.683 81 I HA -0.072 4.079 4.170 -0.031 0.000 0.286 81 I C 0.991 176.961 176.117 -0.244 0.000 1.175 81 I CA -0.152 60.902 61.300 -0.410 0.000 1.429 81 I CB 0.140 37.841 38.000 -0.499 0.000 1.371 81 I HN 0.323 nan 8.210 nan 0.000 0.569 82 D N 6.115 126.433 120.400 -0.136 0.000 2.554 82 D HA -0.067 4.554 4.640 -0.031 0.000 0.251 82 D C 1.192 177.473 176.300 -0.033 0.000 1.213 82 D CA 0.031 53.989 54.000 -0.071 0.000 0.900 82 D CB 1.015 41.788 40.800 -0.045 0.000 1.135 82 D HN 0.375 nan 8.370 nan 0.000 0.522 83 V N 2.531 122.432 119.914 -0.020 0.000 2.759 83 V HA -0.182 3.919 4.120 -0.031 0.000 0.256 83 V C 1.982 178.091 176.094 0.025 0.000 1.080 83 V CA 1.156 63.466 62.300 0.017 0.000 1.101 83 V CB -0.614 31.195 31.823 -0.024 0.000 0.698 83 V HN 0.418 nan 8.190 nan 0.000 0.477 84 K N 0.503 120.905 120.400 0.004 0.000 2.283 84 K HA -0.066 4.235 4.320 -0.031 0.000 0.202 84 K C 0.914 177.584 176.600 0.116 0.000 1.048 84 K CA 1.068 57.394 56.287 0.065 0.000 0.948 84 K CB -0.193 32.325 32.500 0.030 0.000 0.742 84 K HN 0.437 nan 8.250 nan 0.000 0.458 85 D N 1.337 121.775 120.400 0.064 0.000 2.558 85 D HA -0.021 4.600 4.640 -0.031 0.000 0.221 85 D C 0.907 177.251 176.300 0.073 0.000 1.143 85 D CA 0.111 54.144 54.000 0.055 0.000 1.010 85 D CB 0.793 41.606 40.800 0.023 0.000 1.068 85 D HN -0.030 nan 8.370 nan 0.000 0.511 86 Q N 2.816 122.669 119.800 0.089 0.000 2.124 86 Q HA -0.161 4.160 4.340 -0.031 0.000 0.202 86 Q C 1.814 177.860 176.000 0.077 0.000 0.977 86 Q CA 1.489 57.348 55.803 0.094 0.000 0.850 86 Q CB 0.058 28.845 28.738 0.083 0.000 0.901 86 Q HN 0.375 nan 8.270 nan 0.000 0.429 87 K N -0.749 119.685 120.400 0.055 0.000 2.044 87 K HA -0.201 4.100 4.320 -0.031 0.000 0.210 87 K C 1.847 178.487 176.600 0.067 0.000 1.049 87 K CA 1.487 57.804 56.287 0.049 0.000 0.927 87 K CB -0.336 32.183 32.500 0.032 0.000 0.713 87 K HN 0.272 nan 8.250 nan 0.000 0.443 88 A N 0.648 123.508 122.820 0.067 0.000 1.898 88 A HA -0.084 4.218 4.320 -0.031 0.000 0.216 88 A C 2.260 179.926 177.584 0.136 0.000 1.181 88 A CA 1.487 53.571 52.037 0.079 0.000 0.620 88 A CB -0.632 18.392 19.000 0.039 0.000 0.819 88 A HN 0.180 nan 8.150 nan 0.000 0.442 89 V N 0.833 120.834 119.914 0.145 0.000 2.282 89 V HA -0.294 3.807 4.120 -0.031 0.000 0.249 89 V C 2.083 178.349 176.094 0.286 0.000 1.057 89 V CA 2.500 64.956 62.300 0.260 0.000 1.032 89 V CB -0.702 31.270 31.823 0.249 0.000 0.645 89 V HN 0.527 nan 8.190 nan 0.000 0.447 90 D N -0.902 119.601 120.400 0.172 0.000 2.249 90 D HA -0.084 4.538 4.640 -0.031 0.000 0.205 90 D C 1.879 178.249 176.300 0.118 0.000 0.962 90 D CA 0.739 54.816 54.000 0.127 0.000 0.860 90 D CB -0.246 40.597 40.800 0.071 0.000 0.955 90 D HN 0.397 nan 8.370 nan 0.000 0.505 91 D N 0.269 120.741 120.400 0.120 0.000 2.104 91 D HA -0.156 4.465 4.640 -0.031 0.000 0.194 91 D C 1.784 178.161 176.300 0.128 0.000 0.994 91 D CA 0.476 54.534 54.000 0.098 0.000 0.830 91 D CB -0.433 40.418 40.800 0.086 0.000 0.959 91 D HN 0.178 nan 8.370 nan 0.000 0.452 92 F N 1.176 121.162 119.950 0.061 0.000 2.069 92 F HA -0.179 4.333 4.527 -0.025 0.000 0.298 92 F C 2.153 178.005 175.800 0.086 0.000 1.113 92 F CA 1.354 59.401 58.000 0.079 0.000 1.214 92 F CB -0.320 38.755 39.000 0.123 0.000 0.978 92 F HN -0.097 nan 8.300 nan 0.000 0.474 93 L N -0.183 121.174 121.223 0.223 0.000 2.027 93 L HA -0.208 4.113 4.340 -0.031 0.000 0.206 93 L C 2.489 179.333 176.870 -0.044 0.000 1.074 93 L CA 1.373 56.260 54.840 0.079 0.000 0.745 93 L CB -0.684 41.454 42.059 0.132 0.000 0.898 93 L HN 0.184 nan 8.230 nan 0.000 0.433 94 I N -0.262 120.300 120.570 -0.012 0.000 2.226 94 I HA -0.291 3.860 4.170 -0.031 0.000 0.245 94 I C 2.778 178.855 176.117 -0.066 0.000 1.100 94 I CA 1.670 62.951 61.300 -0.032 0.000 1.374 94 I CB -0.284 37.710 38.000 -0.010 0.000 1.057 94 I HN 0.347 nan 8.210 nan 0.000 0.413 95 S N 0.791 116.440 115.700 -0.085 0.000 2.406 95 S HA -0.143 4.309 4.470 -0.031 0.000 0.228 95 S C 1.984 176.488 174.600 -0.160 0.000 1.020 95 S CA 0.566 58.703 58.200 -0.104 0.000 0.965 95 S CB -0.683 62.463 63.200 -0.090 0.000 0.798 95 S HN 0.308 nan 8.310 nan 0.000 0.488 96 L N 2.695 123.760 121.223 -0.264 0.000 2.046 96 L HA -0.093 4.229 4.340 -0.031 0.000 0.208 96 L C 2.289 179.068 176.870 -0.151 0.000 1.077 96 L CA 2.272 56.942 54.840 -0.284 0.000 0.747 96 L CB -0.839 40.958 42.059 -0.438 0.000 0.896 96 L HN 0.457 nan 8.230 nan 0.000 0.432 97 D N -1.104 119.227 120.400 -0.115 0.000 2.091 97 D HA -0.116 4.505 4.640 -0.031 0.000 0.199 97 D C 1.611 177.874 176.300 -0.061 0.000 0.980 97 D CA 1.395 55.351 54.000 -0.072 0.000 0.831 97 D CB 0.162 40.928 40.800 -0.056 0.000 0.987 97 D HN 0.460 nan 8.370 nan 0.000 0.460 98 G N 0.654 109.418 108.800 -0.061 0.000 2.162 98 G HA2 -0.249 3.693 3.960 -0.031 0.000 0.260 98 G HA3 -0.249 3.693 3.960 -0.031 0.000 0.260 98 G C 0.527 175.405 174.900 -0.037 0.000 0.976 98 G CA 1.180 46.250 45.100 -0.050 0.000 0.655 98 G HN 0.745 nan 8.290 nan 0.000 0.533 99 T N -3.671 110.863 114.554 -0.034 0.000 2.942 99 T HA 0.842 5.173 4.350 -0.031 0.000 0.289 99 T C 1.536 176.222 174.700 -0.023 0.000 1.044 99 T CA 0.382 62.466 62.100 -0.026 0.000 1.023 99 T CB 1.844 70.698 68.868 -0.025 0.000 1.123 99 T HN 1.345 nan 8.240 nan 0.000 0.512 100 A N 1.510 124.319 122.820 -0.018 0.000 1.865 100 A HA -0.032 4.269 4.320 -0.031 0.000 0.217 100 A C 1.819 179.396 177.584 -0.012 0.000 1.191 100 A CA 1.300 53.328 52.037 -0.014 0.000 0.623 100 A CB -0.755 18.241 19.000 -0.008 0.000 0.826 100 A HN 0.828 nan 8.150 nan 0.000 0.444 101 N N -0.762 117.932 118.700 -0.010 0.000 2.275 101 N HA 0.148 4.869 4.740 -0.031 0.000 0.236 101 N C -0.790 174.710 175.510 -0.016 0.000 1.154 101 N CA 0.074 53.119 53.050 -0.008 0.000 0.866 101 N CB 0.518 39.006 38.487 0.001 0.000 1.093 101 N HN 0.422 nan 8.380 nan 0.000 0.515 102 K N -0.188 120.199 120.400 -0.022 0.000 3.096 102 K HA -0.144 4.157 4.320 -0.031 0.000 0.266 102 K C 0.650 177.233 176.600 -0.029 0.000 1.043 102 K CA 0.723 56.994 56.287 -0.028 0.000 0.758 102 K CB -1.827 30.655 32.500 -0.029 0.000 1.260 102 K HN 0.299 nan 8.250 nan 0.000 0.481 103 S N -0.927 114.757 115.700 -0.027 0.000 2.558 103 S HA -0.026 4.426 4.470 -0.031 0.000 0.217 103 S C 1.582 176.163 174.600 -0.031 0.000 0.975 103 S CA 0.424 58.607 58.200 -0.029 0.000 0.912 103 S CB 0.406 63.591 63.200 -0.025 0.000 0.776 103 S HN 0.443 nan 8.310 nan 0.000 0.526 104 K N 1.427 121.808 120.400 -0.031 0.000 2.021 104 K HA 0.210 4.511 4.320 -0.031 0.000 0.205 104 K C 1.704 178.287 176.600 -0.027 0.000 1.047 104 K CA 0.976 57.246 56.287 -0.030 0.000 0.943 104 K CB -0.145 32.337 32.500 -0.031 0.000 0.725 104 K HN 0.370 nan 8.250 nan 0.000 0.439 105 L N -0.385 120.820 121.223 -0.030 0.000 2.463 105 L HA 0.277 4.599 4.340 -0.031 0.000 0.219 105 L C 0.509 177.361 176.870 -0.029 0.000 1.088 105 L CA 0.143 54.968 54.840 -0.026 0.000 0.849 105 L CB 0.357 42.397 42.059 -0.031 0.000 1.012 105 L HN 0.454 nan 8.230 nan 0.000 0.468 106 G N -0.168 108.612 108.800 -0.034 0.000 3.039 106 G HA2 -0.054 3.888 3.960 -0.031 0.000 0.686 106 G HA3 -0.054 3.888 3.960 -0.031 0.000 0.686 106 G C 0.519 175.393 174.900 -0.043 0.000 1.066 106 G CA -0.337 44.741 45.100 -0.038 0.000 0.774 106 G HN 0.154 nan 8.290 nan 0.000 0.591 107 A N 1.801 124.596 122.820 -0.042 0.000 2.019 107 A HA -0.073 4.229 4.320 -0.031 0.000 0.219 107 A C 2.170 179.720 177.584 -0.058 0.000 1.164 107 A CA 2.198 54.208 52.037 -0.046 0.000 0.644 107 A CB -0.339 18.637 19.000 -0.039 0.000 0.805 107 A HN 1.608 nan 8.150 nan 0.000 0.449 108 N N 0.006 118.670 118.700 -0.061 0.000 2.398 108 N HA 0.207 4.928 4.740 -0.031 0.000 0.188 108 N C 1.189 176.648 175.510 -0.085 0.000 1.122 108 N CA 1.069 54.074 53.050 -0.076 0.000 0.866 108 N CB -0.304 38.135 38.487 -0.080 0.000 0.970 108 N HN 0.348 nan 8.380 nan 0.000 0.462 109 A N 0.850 123.626 122.820 -0.074 0.000 1.943 109 A HA 0.269 4.570 4.320 -0.031 0.000 0.213 109 A C 2.172 179.707 177.584 -0.081 0.000 1.181 109 A CA 0.227 52.217 52.037 -0.078 0.000 0.653 109 A CB -0.306 18.658 19.000 -0.059 0.000 0.833 109 A HN 0.182 nan 8.150 nan 0.000 0.451 110 I N -0.664 119.864 120.570 -0.070 0.000 2.406 110 I HA -0.131 4.020 4.170 -0.031 0.000 0.249 110 I C 2.320 178.384 176.117 -0.088 0.000 1.122 110 I CA 0.703 61.962 61.300 -0.067 0.000 1.431 110 I CB -0.072 37.901 38.000 -0.046 0.000 1.087 110 I HN 0.366 nan 8.210 nan 0.000 0.424 111 L N 1.029 122.197 121.223 -0.092 0.000 2.046 111 L HA -0.053 4.269 4.340 -0.031 0.000 0.208 111 L C 2.324 179.107 176.870 -0.145 0.000 1.077 111 L CA 2.110 56.883 54.840 -0.113 0.000 0.747 111 L CB -1.150 40.844 42.059 -0.109 0.000 0.896 111 L HN 0.190 nan 8.230 nan 0.000 0.432 112 G N -1.038 107.681 108.800 -0.136 0.000 2.442 112 G HA2 -0.204 3.737 3.960 -0.031 0.000 0.219 112 G HA3 -0.204 3.737 3.960 -0.031 0.000 0.219 112 G C 1.465 176.278 174.900 -0.145 0.000 1.141 112 G CA 1.154 46.171 45.100 -0.138 0.000 0.763 112 G HN 0.358 nan 8.290 nan 0.000 0.554 113 V N 0.623 120.438 119.914 -0.165 0.000 2.358 113 V HA -0.151 3.951 4.120 -0.031 0.000 0.246 113 V C 2.945 178.921 176.094 -0.197 0.000 1.047 113 V CA 2.029 64.191 62.300 -0.230 0.000 1.035 113 V CB -0.492 31.133 31.823 -0.331 0.000 0.658 113 V HN 0.462 nan 8.190 nan 0.000 0.452 114 S N -0.069 115.544 115.700 -0.146 0.000 2.359 114 S HA -0.168 4.284 4.470 -0.031 0.000 0.224 114 S C 1.927 176.460 174.600 -0.113 0.000 1.035 114 S CA 1.867 60.010 58.200 -0.095 0.000 1.018 114 S CB -0.310 62.841 63.200 -0.082 0.000 0.876 114 S HN 0.514 nan 8.310 nan 0.000 0.448 115 L N 0.769 121.869 121.223 -0.206 0.000 2.072 115 L HA 0.020 4.341 4.340 -0.031 0.000 0.205 115 L C 2.950 179.753 176.870 -0.112 0.000 1.079 115 L CA 1.118 55.767 54.840 -0.319 0.000 0.752 115 L CB -0.776 40.926 42.059 -0.595 0.000 0.906 115 L HN 0.399 nan 8.230 nan 0.000 0.436 116 A N 0.287 123.059 122.820 -0.080 0.000 1.972 116 A HA -0.135 4.166 4.320 -0.031 0.000 0.219 116 A C 2.555 180.131 177.584 -0.013 0.000 1.169 116 A CA 1.576 53.615 52.037 0.004 0.000 0.635 116 A CB -0.572 18.437 19.000 0.014 0.000 0.810 116 A HN 0.391 nan 8.150 nan 0.000 0.446 117 A N 0.493 123.295 122.820 -0.031 0.000 1.908 117 A HA -0.149 4.152 4.320 -0.031 0.000 0.218 117 A C 2.538 180.108 177.584 -0.023 0.000 1.181 117 A CA 2.506 54.539 52.037 -0.006 0.000 0.627 117 A CB -1.009 18.027 19.000 0.059 0.000 0.818 117 A HN 1.047 nan 8.150 nan 0.000 0.445 118 S N -0.295 115.440 115.700 0.058 0.000 2.402 118 S HA -0.151 4.301 4.470 -0.031 0.000 0.229 118 S C 1.999 176.628 174.600 0.048 0.000 1.021 118 S CA 1.051 59.353 58.200 0.171 0.000 0.974 118 S CB -0.455 62.942 63.200 0.328 0.000 0.800 118 S HN 0.619 nan 8.310 nan 0.000 0.484 119 R N 1.446 121.949 120.500 0.005 0.000 2.081 119 R HA 0.085 4.407 4.340 -0.031 0.000 0.235 119 R C 2.799 178.725 176.300 -0.623 0.000 1.131 119 R CA 1.284 57.316 56.100 -0.114 0.000 0.960 119 R CB -0.863 29.486 30.300 0.083 0.000 0.856 119 R HN 0.577 nan 8.270 nan 0.000 0.436 120 A N 1.431 123.715 122.820 -0.894 0.000 1.933 120 A HA -0.123 4.178 4.320 -0.031 0.000 0.218 120 A C 2.388 179.560 177.584 -0.688 0.000 1.175 120 A CA 1.723 52.957 52.037 -1.338 0.000 0.628 120 A CB -0.568 18.017 19.000 -0.691 0.000 0.814 120 A HN 0.402 nan 8.150 nan 0.000 0.444 121 A N -0.143 122.387 122.820 -0.483 0.000 1.902 121 A HA 0.177 4.478 4.320 -0.031 0.000 0.217 121 A C 2.514 179.725 177.584 -0.622 0.000 1.181 121 A CA 2.033 53.763 52.037 -0.511 0.000 0.623 121 A CB -1.034 17.619 19.000 -0.578 0.000 0.818 121 A HN 1.064 nan 8.150 nan 0.000 0.443 122 A N -0.089 122.362 122.820 -0.614 0.000 1.908 122 A HA 0.123 4.424 4.320 -0.031 0.000 0.218 122 A C 2.500 179.948 177.584 -0.227 0.000 1.181 122 A CA 2.210 54.025 52.037 -0.369 0.000 0.627 122 A CB -1.002 17.890 19.000 -0.181 0.000 0.818 122 A HN 1.058 nan 8.150 nan 0.000 0.445 123 A N -0.511 122.171 122.820 -0.229 0.000 1.898 123 A HA -0.170 4.132 4.320 -0.031 0.000 0.216 123 A C 2.037 179.582 177.584 -0.064 0.000 1.181 123 A CA 1.732 53.729 52.037 -0.067 0.000 0.620 123 A CB -0.552 18.511 19.000 0.104 0.000 0.819 123 A HN 0.668 nan 8.150 nan 0.000 0.442 124 E N -0.005 120.115 120.200 -0.134 0.000 2.118 124 E HA -0.213 4.119 4.350 -0.031 0.000 0.195 124 E C 1.565 178.119 176.600 -0.076 0.000 0.992 124 E CA 1.426 57.774 56.400 -0.087 0.000 0.804 124 E CB -0.084 29.549 29.700 -0.111 0.000 0.741 124 E HN 0.601 nan 8.360 nan 0.000 0.458 125 K N -0.039 120.293 120.400 -0.113 0.000 2.444 125 K HA 0.070 4.371 4.320 -0.031 0.000 0.193 125 K C -0.054 176.515 176.600 -0.051 0.000 1.024 125 K CA 0.424 56.665 56.287 -0.077 0.000 1.077 125 K CB 0.051 32.499 32.500 -0.088 0.000 0.833 125 K HN 0.211 nan 8.250 nan 0.000 0.517 126 N N 0.265 118.935 118.700 -0.051 0.000 2.754 126 N HA -0.162 4.559 4.740 -0.031 0.000 0.248 126 N C -0.981 174.504 175.510 -0.042 0.000 1.093 126 N CA 0.398 53.429 53.050 -0.031 0.000 0.699 126 N CB -1.098 37.380 38.487 -0.016 0.000 1.016 126 N HN 0.090 nan 8.380 nan 0.000 0.552 127 V N -3.963 115.910 119.914 -0.069 0.000 3.001 127 V HA 0.830 4.931 4.120 -0.031 0.000 0.314 127 V C -2.426 173.573 176.094 -0.158 0.000 1.099 127 V CA -2.122 60.119 62.300 -0.098 0.000 0.989 127 V CB 1.973 33.749 31.823 -0.077 0.000 1.040 127 V HN -0.226 nan 8.190 nan 0.000 0.434 128 P HA 0.168 nan 4.420 nan 0.000 0.269 128 P C 0.684 177.739 177.300 -0.409 0.000 1.209 128 P CA -0.237 62.606 63.100 -0.428 0.000 0.776 128 P CB 0.608 31.751 31.700 -0.929 0.000 0.876 129 L N 3.878 124.960 121.223 -0.235 0.000 2.013 129 L HA -0.237 4.084 4.340 -0.031 0.000 0.212 129 L C 2.182 178.986 176.870 -0.111 0.000 1.073 129 L CA 2.006 56.785 54.840 -0.102 0.000 0.753 129 L CB -1.765 40.269 42.059 -0.042 0.000 0.890 129 L HN 0.508 nan 8.230 nan 0.000 0.432 130 Y N -1.033 119.232 120.300 -0.059 0.000 2.256 130 Y HA -0.179 4.366 4.550 -0.008 0.000 0.288 130 Y C 2.434 178.370 175.900 0.058 0.000 1.155 130 Y CA 1.455 59.520 58.100 -0.058 0.000 1.203 130 Y CB -1.126 37.257 38.460 -0.129 0.000 0.980 130 Y HN 0.194 nan 8.280 nan 0.000 0.530 131 K N 0.390 120.640 120.400 -0.250 0.000 2.025 131 K HA -0.219 4.082 4.320 -0.031 0.000 0.207 131 K C 2.091 178.737 176.600 0.076 0.000 1.049 131 K CA 1.908 58.216 56.287 0.034 0.000 0.933 131 K CB -0.897 31.538 32.500 -0.108 0.000 0.714 131 K HN 0.519 nan 8.250 nan 0.000 0.438 132 H N 0.238 119.267 119.070 -0.068 0.000 2.352 132 H HA -0.019 4.555 4.556 0.029 0.000 0.299 132 H C 1.627 176.964 175.328 0.014 0.000 1.097 132 H CA 2.259 58.291 56.048 -0.028 0.000 1.311 132 H CB -0.169 29.564 29.762 -0.048 0.000 1.377 132 H HN 0.212 nan 8.280 nan 0.000 0.504 133 L N -0.581 120.611 121.223 -0.051 0.000 2.141 133 L HA -0.057 4.265 4.340 -0.031 0.000 0.209 133 L C 2.830 179.682 176.870 -0.030 0.000 1.094 133 L CA 0.777 55.568 54.840 -0.081 0.000 0.763 133 L CB -0.659 41.384 42.059 -0.027 0.000 0.908 133 L HN 0.392 nan 8.230 nan 0.000 0.437 134 A N 0.270 123.120 122.820 0.050 0.000 1.883 134 A HA -0.241 4.061 4.320 -0.031 0.000 0.217 134 A C 1.919 179.495 177.584 -0.012 0.000 1.186 134 A CA 2.060 54.130 52.037 0.055 0.000 0.624 134 A CB -0.508 18.569 19.000 0.129 0.000 0.822 134 A HN 0.335 nan 8.150 nan 0.000 0.444 135 D N 0.126 120.505 120.400 -0.034 0.000 2.104 135 D HA -0.132 4.489 4.640 -0.031 0.000 0.194 135 D C 1.944 178.188 176.300 -0.093 0.000 0.994 135 D CA 1.088 55.056 54.000 -0.053 0.000 0.830 135 D CB -0.464 40.320 40.800 -0.026 0.000 0.959 135 D HN 0.431 nan 8.370 nan 0.000 0.452 136 L N 0.783 121.892 121.223 -0.190 0.000 2.079 136 L HA -0.164 4.157 4.340 -0.031 0.000 0.210 136 L C 2.125 178.957 176.870 -0.063 0.000 1.081 136 L CA 1.502 56.245 54.840 -0.161 0.000 0.752 136 L CB -0.365 41.556 42.059 -0.230 0.000 0.896 136 L HN 0.097 nan 8.230 nan 0.000 0.433 137 S N -2.080 113.597 115.700 -0.038 0.000 2.540 137 S HA 0.079 4.530 4.470 -0.031 0.000 0.218 137 S C 0.690 175.294 174.600 0.008 0.000 0.977 137 S CA -0.449 57.755 58.200 0.006 0.000 0.918 137 S CB 0.104 63.329 63.200 0.041 0.000 0.806 137 S HN 0.299 nan 8.310 nan 0.000 0.496 138 K N 1.162 121.555 120.400 -0.013 0.000 3.150 138 K HA -0.117 4.185 4.320 -0.031 0.000 0.267 138 K C -0.846 175.739 176.600 -0.024 0.000 1.028 138 K CA 0.535 56.811 56.287 -0.018 0.000 0.753 138 K CB -2.243 30.250 32.500 -0.012 0.000 1.288 138 K HN 0.454 nan 8.250 nan 0.000 0.473 139 S N 0.787 116.470 115.700 -0.029 0.000 2.578 139 S HA 0.229 4.680 4.470 -0.031 0.000 0.283 139 S C 0.135 174.671 174.600 -0.106 0.000 1.195 139 S CA -0.974 57.195 58.200 -0.053 0.000 1.050 139 S CB 1.876 65.064 63.200 -0.020 0.000 1.012 139 S HN 0.271 nan 8.310 nan 0.000 0.511 140 K N 1.218 121.537 120.400 -0.135 0.000 2.436 140 K HA 0.077 4.378 4.320 -0.031 0.000 0.275 140 K C 0.385 176.794 176.600 -0.318 0.000 0.999 140 K CA 0.319 56.499 56.287 -0.177 0.000 0.980 140 K CB 0.256 32.667 32.500 -0.147 0.000 0.919 140 K HN 0.773 nan 8.250 nan 0.000 0.484 141 T N -0.838 113.481 114.554 -0.391 0.000 3.296 141 T HA 0.110 4.442 4.350 -0.031 0.000 0.285 141 T C -0.302 174.112 174.700 -0.476 0.000 1.014 141 T CA -0.337 61.279 62.100 -0.808 0.000 0.920 141 T CB -0.180 68.260 68.868 -0.713 0.000 1.143 141 T HN 0.397 nan 8.240 nan 0.000 0.522 142 S N 0.927 116.478 115.700 -0.247 0.000 2.564 142 S HA 0.502 4.953 4.470 -0.031 0.000 0.141 142 S C -3.096 171.467 174.600 -0.063 0.000 1.474 142 S CA -0.876 57.263 58.200 -0.102 0.000 1.236 142 S CB 1.089 64.246 63.200 -0.071 0.000 1.481 142 S HN 0.271 nan 8.310 nan 0.000 0.397 143 P HA 0.470 nan 4.420 nan 0.000 0.284 143 P C -0.578 176.686 177.300 -0.059 0.000 1.287 143 P CA -0.672 62.425 63.100 -0.005 0.000 0.824 143 P CB 0.614 32.344 31.700 0.050 0.000 1.180 144 Y N -1.059 119.242 120.300 0.001 0.000 2.459 144 Y HA 0.201 4.731 4.550 -0.034 0.000 0.349 144 Y C 0.893 176.779 175.900 -0.022 0.000 1.266 144 Y CA 0.212 58.302 58.100 -0.016 0.000 1.483 144 Y CB 0.279 38.715 38.460 -0.039 0.000 1.362 144 Y HN -0.050 nan 8.280 nan 0.000 0.628 145 V N 3.998 123.996 119.914 0.139 0.000 2.448 145 V HA 0.306 4.407 4.120 -0.031 0.000 0.295 145 V C -0.304 175.827 176.094 0.061 0.000 1.025 145 V CA -0.984 61.360 62.300 0.073 0.000 0.859 145 V CB 1.273 33.107 31.823 0.019 0.000 0.988 145 V HN 0.500 nan 8.190 nan 0.000 0.431 146 L N 7.574 128.841 121.223 0.072 0.000 2.334 146 L HA 0.521 4.842 4.340 -0.031 0.000 0.277 146 L C -2.155 174.773 176.870 0.096 0.000 1.075 146 L CA -1.604 53.279 54.840 0.072 0.000 0.804 146 L CB 1.795 43.951 42.059 0.161 0.000 1.174 146 L HN 0.430 nan 8.230 nan 0.000 0.438 147 P HA 0.129 nan 4.420 nan 0.000 0.284 147 P C -0.666 176.810 177.300 0.293 0.000 1.253 147 P CA -0.411 62.770 63.100 0.135 0.000 0.800 147 P CB 1.368 33.142 31.700 0.123 0.000 0.961 148 V N 5.201 125.184 119.914 0.117 0.000 2.493 148 V HA 0.059 4.161 4.120 -0.031 0.000 0.292 148 V C -1.623 174.650 176.094 0.299 0.000 1.016 148 V CA -0.863 61.555 62.300 0.197 0.000 1.097 148 V CB -0.179 31.638 31.823 -0.010 0.000 0.947 148 V HN 0.583 nan 8.190 nan 0.000 0.479 149 P HA 0.243 nan 4.420 nan 0.000 0.282 149 P C -0.906 176.438 177.300 0.073 0.000 1.274 149 P CA -0.297 62.936 63.100 0.222 0.000 0.770 149 P CB 0.406 32.197 31.700 0.151 0.000 0.867 150 F N 3.707 123.637 119.950 -0.035 0.000 2.375 150 F HA 0.277 4.785 4.527 -0.032 0.000 0.362 150 F C 0.748 176.520 175.800 -0.047 0.000 1.129 150 F CA -0.280 57.682 58.000 -0.063 0.000 1.154 150 F CB 0.317 39.272 39.000 -0.075 0.000 1.205 150 F HN 0.072 nan 8.300 nan 0.000 0.513 151 L N 3.910 125.158 121.223 0.041 0.000 2.255 151 L HA 0.275 4.597 4.340 -0.031 0.000 0.289 151 L C 0.664 177.570 176.870 0.061 0.000 1.046 151 L CA -0.259 54.588 54.840 0.012 0.000 0.816 151 L CB 0.677 42.703 42.059 -0.054 0.000 1.197 151 L HN 0.544 nan 8.230 nan 0.000 0.427 152 N N 2.970 121.725 118.700 0.093 0.000 2.671 152 N HA 0.061 4.782 4.740 -0.031 0.000 0.274 152 N C 0.969 176.569 175.510 0.151 0.000 1.188 152 N CA -0.375 52.765 53.050 0.150 0.000 1.065 152 N CB 0.717 39.325 38.487 0.202 0.000 1.415 152 N HN 0.614 nan 8.380 nan 0.000 0.511 153 V N 1.449 121.465 119.914 0.168 0.000 3.506 153 V HA 0.237 4.338 4.120 -0.031 0.000 0.263 153 V C 0.550 176.781 176.094 0.227 0.000 1.203 153 V CA 0.378 62.824 62.300 0.244 0.000 1.133 153 V CB -0.191 31.796 31.823 0.273 0.000 0.802 153 V HN 0.428 nan 8.190 nan 0.000 0.459 154 L N 1.901 123.237 121.223 0.187 0.000 2.406 154 L HA 0.543 4.864 4.340 -0.031 0.000 0.270 154 L C -0.706 176.278 176.870 0.189 0.000 0.982 154 L CA -0.249 54.664 54.840 0.122 0.000 0.843 154 L CB 1.415 43.465 42.059 -0.014 0.000 1.225 154 L HN 0.236 nan 8.230 nan 0.000 0.412 155 N N 2.881 121.674 118.700 0.155 0.000 2.479 155 N HA 0.642 5.364 4.740 -0.031 0.000 0.285 155 N C -0.214 175.390 175.510 0.156 0.000 1.075 155 N CA -0.282 52.882 53.050 0.190 0.000 0.967 155 N CB 1.755 40.352 38.487 0.182 0.000 1.137 155 N HN 0.670 nan 8.380 nan 0.000 0.472 156 G N -0.114 108.799 108.800 0.188 0.000 3.135 156 G HA2 0.659 4.601 3.960 -0.031 0.000 0.278 156 G HA3 0.659 4.601 3.960 -0.031 0.000 0.278 156 G C 0.279 175.262 174.900 0.138 0.000 1.302 156 G CA -0.143 45.050 45.100 0.156 0.000 0.880 156 G HN 0.748 nan 8.290 nan 0.000 0.574 157 G N -0.116 108.795 108.800 0.186 0.000 2.672 157 G HA2 -0.285 3.657 3.960 -0.031 0.000 0.324 157 G HA3 -0.285 3.657 3.960 -0.031 0.000 0.324 157 G C 1.397 176.449 174.900 0.252 0.000 1.286 157 G CA 1.112 46.412 45.100 0.333 0.000 1.004 157 G HN 1.522 nan 8.290 nan 0.000 0.548 158 S N 0.271 116.092 115.700 0.201 0.000 2.593 158 S HA 0.167 4.618 4.470 -0.031 0.000 0.217 158 S C 1.327 176.078 174.600 0.252 0.000 0.966 158 S CA 1.020 59.343 58.200 0.206 0.000 0.914 158 S CB -0.172 63.132 63.200 0.173 0.000 0.776 158 S HN 0.588 nan 8.310 nan 0.000 0.523 159 H N 0.228 119.360 119.070 0.103 0.000 2.648 159 H HA 0.508 5.046 4.556 -0.031 0.000 0.265 159 H C 0.461 175.826 175.328 0.061 0.000 0.961 159 H CA -0.049 56.041 56.048 0.070 0.000 1.185 159 H CB 0.576 30.378 29.762 0.068 0.000 1.449 159 H HN 0.308 nan 8.280 nan 0.000 0.523 160 A N 0.745 123.669 122.820 0.174 0.000 2.488 160 A HA 0.484 4.786 4.320 -0.031 0.000 0.295 160 A C 0.030 177.643 177.584 0.049 0.000 1.045 160 A CA -0.386 51.711 52.037 0.099 0.000 0.703 160 A CB 0.866 19.922 19.000 0.094 0.000 1.271 160 A HN 0.236 nan 8.150 nan 0.000 0.400 161 G N 0.605 109.421 108.800 0.027 0.000 2.254 161 G HA2 0.609 4.550 3.960 -0.031 0.000 0.253 161 G HA3 0.609 4.550 3.960 -0.031 0.000 0.253 161 G C 0.509 175.392 174.900 -0.029 0.000 1.246 161 G CA 0.877 45.974 45.100 -0.005 0.000 0.946 161 G HN 2.139 nan 8.290 nan 0.000 0.474 162 G N 0.133 108.898 108.800 -0.058 0.000 2.352 162 G HA2 0.533 4.475 3.960 -0.031 0.000 0.302 162 G HA3 0.533 4.475 3.960 -0.031 0.000 0.302 162 G C 0.510 175.343 174.900 -0.112 0.000 1.370 162 G CA 0.032 45.085 45.100 -0.079 0.000 0.918 162 G HN 1.311 nan 8.290 nan 0.000 0.610 163 A N -0.721 122.031 122.820 -0.114 0.000 1.968 163 A HA 0.408 4.710 4.320 -0.031 0.000 0.217 163 A C 1.499 179.007 177.584 -0.125 0.000 1.169 163 A CA 1.576 53.537 52.037 -0.127 0.000 0.638 163 A CB -0.350 18.591 19.000 -0.098 0.000 0.812 163 A HN 1.726 nan 8.150 nan 0.000 0.446 164 L N 0.198 121.367 121.223 -0.091 0.000 2.513 164 L HA 0.330 4.651 4.340 -0.031 0.000 0.272 164 L C 1.272 178.164 176.870 0.036 0.000 1.187 164 L CA 0.453 55.270 54.840 -0.039 0.000 0.895 164 L CB 0.501 42.532 42.059 -0.046 0.000 1.147 164 L HN 0.240 nan 8.230 nan 0.000 0.483 165 A N 5.907 128.757 122.820 0.051 0.000 1.850 165 A HA 0.139 4.440 4.320 -0.031 0.000 0.212 165 A C 0.953 178.670 177.584 0.220 0.000 1.208 165 A CA 0.249 52.379 52.037 0.154 0.000 0.609 165 A CB -0.581 18.328 19.000 -0.152 0.000 0.860 165 A HN 0.648 nan 8.150 nan 0.000 0.448 166 L N 1.017 122.315 121.223 0.125 0.000 2.601 166 L HA -0.113 4.209 4.340 -0.031 0.000 0.277 166 L C 1.660 178.626 176.870 0.159 0.000 1.219 166 L CA 0.220 55.132 54.840 0.120 0.000 0.915 166 L CB 0.342 42.405 42.059 0.007 0.000 1.160 166 L HN 0.657 nan 8.230 nan 0.000 0.494 167 Q N 2.779 122.613 119.800 0.056 0.000 2.046 167 Q HA -0.056 4.266 4.340 -0.031 0.000 0.200 167 Q C -0.242 175.782 176.000 0.039 0.000 0.975 167 Q CA 1.256 57.057 55.803 -0.004 0.000 0.836 167 Q CB 0.423 29.068 28.738 -0.154 0.000 0.896 167 Q HN 0.662 nan 8.270 nan 0.000 0.428 168 E N -0.766 119.411 120.200 -0.038 0.000 2.275 168 E HA 0.320 4.652 4.350 -0.031 0.000 0.270 168 E C -1.606 174.907 176.600 -0.146 0.000 0.882 168 E CA -0.411 56.014 56.400 0.042 0.000 0.758 168 E CB 1.625 31.356 29.700 0.052 0.000 1.195 168 E HN 0.052 nan 8.360 nan 0.000 0.419 169 F N 2.600 122.572 119.950 0.036 0.000 2.430 169 F HA 0.401 4.909 4.527 -0.031 0.000 0.362 169 F C -0.015 175.809 175.800 0.039 0.000 1.103 169 F CA -0.609 57.400 58.000 0.016 0.000 1.045 169 F CB 0.908 39.900 39.000 -0.012 0.000 1.276 169 F HN 0.193 nan 8.300 nan 0.000 0.444 170 M N 4.895 124.585 119.600 0.149 0.000 2.423 170 M HA 0.575 5.036 4.480 -0.031 0.000 0.335 170 M C -0.310 176.026 176.300 0.060 0.000 1.177 170 M CA -0.872 54.504 55.300 0.128 0.000 1.038 170 M CB 2.089 34.800 32.600 0.184 0.000 1.641 170 M HN 0.453 nan 8.290 nan 0.000 0.455 171 I N -0.101 120.469 120.570 0.001 0.000 2.460 171 I HA 0.873 5.025 4.170 -0.031 0.000 0.298 171 I C -0.645 175.309 176.117 -0.273 0.000 0.989 171 I CA -0.790 60.454 61.300 -0.093 0.000 1.173 171 I CB 1.736 39.711 38.000 -0.042 0.000 1.338 171 I HN 0.689 nan 8.210 nan 0.000 0.456 172 A N 5.921 128.483 122.820 -0.430 0.000 2.409 172 A HA 0.696 4.998 4.320 -0.031 0.000 0.300 172 A C -2.621 174.730 177.584 -0.388 0.000 1.273 172 A CA -1.526 50.087 52.037 -0.706 0.000 0.774 172 A CB 0.574 18.633 19.000 -1.568 0.000 1.144 172 A HN 0.604 nan 8.150 nan 0.000 0.472 173 P HA 0.089 nan 4.420 nan 0.000 0.235 173 P C 1.194 178.494 177.300 0.000 0.000 1.765 173 P CA 0.249 63.274 63.100 -0.125 0.000 1.034 173 P CB -0.175 31.436 31.700 -0.150 0.000 1.984 174 T N -3.015 111.516 114.554 -0.038 0.000 2.962 174 T HA -0.079 4.253 4.350 -0.031 0.000 0.270 174 T C 1.947 176.747 174.700 0.167 0.000 1.088 174 T CA 1.225 63.363 62.100 0.063 0.000 1.127 174 T CB -0.741 68.151 68.868 0.040 0.000 0.883 174 T HN 0.253 nan 8.240 nan 0.000 0.493 175 G N 0.936 109.798 108.800 0.103 0.000 2.920 175 G HA2 0.476 4.418 3.960 -0.031 0.000 0.208 175 G HA3 0.476 4.418 3.960 -0.031 0.000 0.208 175 G C 0.606 175.563 174.900 0.095 0.000 1.159 175 G CA 0.053 45.211 45.100 0.097 0.000 0.784 175 G HN 0.835 nan 8.290 nan 0.000 0.535 176 A N 0.114 122.994 122.820 0.100 0.000 2.346 176 A HA 0.573 4.874 4.320 -0.031 0.000 0.252 176 A C 1.335 178.914 177.584 -0.009 0.000 1.089 176 A CA -0.223 51.784 52.037 -0.051 0.000 0.797 176 A CB 0.725 19.570 19.000 -0.258 0.000 1.047 176 A HN 0.082 nan 8.150 nan 0.000 0.494 177 K N -0.205 120.114 120.400 -0.135 0.000 2.308 177 K HA 0.101 4.402 4.320 -0.031 0.000 0.197 177 K C 0.653 177.148 176.600 -0.175 0.000 1.049 177 K CA 1.420 57.682 56.287 -0.042 0.000 0.991 177 K CB -0.147 32.339 32.500 -0.024 0.000 0.836 177 K HN 0.913 nan 8.250 nan 0.000 0.500 178 T N -3.280 110.975 114.554 -0.498 0.000 2.887 178 T HA 0.358 4.689 4.350 -0.031 0.000 0.292 178 T C 0.707 174.823 174.700 -0.973 0.000 1.087 178 T CA -0.858 60.926 62.100 -0.527 0.000 1.009 178 T CB 1.026 69.769 68.868 -0.209 0.000 1.203 178 T HN -0.052 nan 8.240 nan 0.000 0.518 179 F N 1.476 121.044 119.950 -0.636 0.000 2.134 179 F HA 0.088 4.599 4.527 -0.027 0.000 0.299 179 F C 2.587 178.220 175.800 -0.278 0.000 1.097 179 F CA 1.963 59.737 58.000 -0.377 0.000 1.264 179 F CB -0.685 38.293 39.000 -0.036 0.000 1.001 179 F HN 0.772 nan 8.300 nan 0.000 0.479 180 A N -0.122 122.608 122.820 -0.150 0.000 1.908 180 A HA -0.265 4.037 4.320 -0.031 0.000 0.218 180 A C 2.235 179.646 177.584 -0.289 0.000 1.181 180 A CA 1.904 53.831 52.037 -0.183 0.000 0.627 180 A CB -1.028 17.939 19.000 -0.055 0.000 0.818 180 A HN 0.598 nan 8.150 nan 0.000 0.445 181 E N -0.145 119.868 120.200 -0.311 0.000 2.072 181 E HA -0.122 4.209 4.350 -0.031 0.000 0.191 181 E C 2.180 178.559 176.600 -0.370 0.000 0.985 181 E CA 0.971 57.194 56.400 -0.296 0.000 0.801 181 E CB -0.260 29.280 29.700 -0.268 0.000 0.750 181 E HN 0.528 nan 8.360 nan 0.000 0.452 182 A N 1.145 123.664 122.820 -0.502 0.000 1.908 182 A HA -0.192 4.109 4.320 -0.031 0.000 0.218 182 A C 2.117 179.441 177.584 -0.434 0.000 1.181 182 A CA 1.364 53.136 52.037 -0.440 0.000 0.627 182 A CB -0.597 18.157 19.000 -0.410 0.000 0.818 182 A HN 0.380 nan 8.150 nan 0.000 0.445 183 L N -0.274 120.607 121.223 -0.570 0.000 2.109 183 L HA -0.015 4.307 4.340 -0.031 0.000 0.207 183 L C 2.406 179.118 176.870 -0.263 0.000 1.086 183 L CA 2.199 56.761 54.840 -0.462 0.000 0.760 183 L CB -0.686 41.040 42.059 -0.556 0.000 0.910 183 L HN 0.512 nan 8.230 nan 0.000 0.437 184 R N -0.306 120.056 120.500 -0.230 0.000 2.073 184 R HA -0.144 4.178 4.340 -0.031 0.000 0.234 184 R C 2.321 178.546 176.300 -0.125 0.000 1.134 184 R CA 2.023 58.046 56.100 -0.130 0.000 0.952 184 R CB -0.444 29.795 30.300 -0.102 0.000 0.850 184 R HN 0.415 nan 8.270 nan 0.000 0.433 185 I N 0.662 121.086 120.570 -0.243 0.000 2.151 185 I HA -0.237 3.915 4.170 -0.031 0.000 0.243 185 I C 2.503 178.510 176.117 -0.183 0.000 1.080 185 I CA 1.663 62.738 61.300 -0.375 0.000 1.339 185 I CB -0.722 36.917 38.000 -0.601 0.000 1.039 185 I HN 0.494 nan 8.210 nan 0.000 0.409 186 G N 0.468 109.161 108.800 -0.179 0.000 2.446 186 G HA2 -0.318 3.624 3.960 -0.031 0.000 0.217 186 G HA3 -0.318 3.624 3.960 -0.031 0.000 0.217 186 G C 1.799 176.665 174.900 -0.058 0.000 1.168 186 G CA 1.213 46.243 45.100 -0.117 0.000 0.771 186 G HN 0.521 nan 8.290 nan 0.000 0.551 187 S N 0.591 116.251 115.700 -0.067 0.000 2.382 187 S HA -0.091 4.360 4.470 -0.031 0.000 0.228 187 S C 2.015 176.657 174.600 0.070 0.000 1.027 187 S CA 1.764 59.941 58.200 -0.039 0.000 0.991 187 S CB -0.362 62.856 63.200 0.030 0.000 0.823 187 S HN 0.583 nan 8.310 nan 0.000 0.469 188 E N 0.805 121.086 120.200 0.135 0.000 2.072 188 E HA -0.042 4.289 4.350 -0.031 0.000 0.191 188 E C 2.220 178.922 176.600 0.170 0.000 0.985 188 E CA 1.183 57.709 56.400 0.210 0.000 0.801 188 E CB -0.372 29.468 29.700 0.233 0.000 0.750 188 E HN 0.400 nan 8.360 nan 0.000 0.452 189 V N 0.971 120.974 119.914 0.147 0.000 2.332 189 V HA -0.300 3.802 4.120 -0.031 0.000 0.248 189 V C 2.108 178.250 176.094 0.081 0.000 1.055 189 V CA 2.031 64.399 62.300 0.114 0.000 1.038 189 V CB -0.617 31.264 31.823 0.095 0.000 0.651 189 V HN 0.328 nan 8.190 nan 0.000 0.450 190 Y N 0.935 121.190 120.300 -0.075 0.000 2.145 190 Y HA -0.284 4.248 4.550 -0.029 0.000 0.286 190 Y C 2.543 178.374 175.900 -0.116 0.000 1.145 190 Y CA 2.224 60.243 58.100 -0.136 0.000 1.148 190 Y CB -0.524 37.787 38.460 -0.249 0.000 0.981 190 Y HN 0.424 nan 8.280 nan 0.000 0.507 191 H N -0.746 118.336 119.070 0.019 0.000 2.389 191 H HA -0.124 4.413 4.556 -0.031 0.000 0.299 191 H C 2.107 177.377 175.328 -0.096 0.000 1.081 191 H CA 1.285 57.290 56.048 -0.072 0.000 1.345 191 H CB -0.087 29.698 29.762 0.038 0.000 1.393 191 H HN 0.383 nan 8.280 nan 0.000 0.520 192 N N 0.574 119.314 118.700 0.066 0.000 2.120 192 N HA -0.137 4.585 4.740 -0.031 0.000 0.188 192 N C 1.963 177.452 175.510 -0.035 0.000 1.024 192 N CA 0.822 53.881 53.050 0.016 0.000 0.852 192 N CB -0.142 38.361 38.487 0.027 0.000 1.003 192 N HN 0.211 nan 8.380 nan 0.000 0.424 193 L N 2.210 123.389 121.223 -0.074 0.000 2.012 193 L HA -0.158 4.164 4.340 -0.031 0.000 0.210 193 L C 2.321 179.105 176.870 -0.143 0.000 1.073 193 L CA 1.833 56.613 54.840 -0.100 0.000 0.748 193 L CB -0.632 41.359 42.059 -0.113 0.000 0.891 193 L HN -0.010 nan 8.230 nan 0.000 0.431 194 K N -1.200 119.043 120.400 -0.262 0.000 2.063 194 K HA -0.200 4.101 4.320 -0.031 0.000 0.208 194 K C 2.374 178.920 176.600 -0.091 0.000 1.048 194 K CA 1.659 57.811 56.287 -0.224 0.000 0.928 194 K CB -0.376 31.942 32.500 -0.303 0.000 0.713 194 K HN 0.423 nan 8.250 nan 0.000 0.442 195 S N 0.248 115.910 115.700 -0.062 0.000 2.356 195 S HA -0.072 4.379 4.470 -0.031 0.000 0.223 195 S C 1.872 176.455 174.600 -0.028 0.000 1.032 195 S CA 1.120 59.301 58.200 -0.032 0.000 1.005 195 S CB -0.252 62.936 63.200 -0.020 0.000 0.867 195 S HN 0.337 nan 8.310 nan 0.000 0.449 196 L N 0.681 121.886 121.223 -0.030 0.000 2.046 196 L HA -0.104 4.218 4.340 -0.031 0.000 0.208 196 L C 2.801 179.665 176.870 -0.010 0.000 1.077 196 L CA 1.630 56.455 54.840 -0.026 0.000 0.747 196 L CB -1.140 40.907 42.059 -0.020 0.000 0.896 196 L HN 0.327 nan 8.230 nan 0.000 0.432 197 T N -0.392 114.176 114.554 0.023 0.000 2.720 197 T HA -0.212 4.119 4.350 -0.031 0.000 0.268 197 T C 1.920 176.688 174.700 0.113 0.000 1.037 197 T CA 1.419 63.592 62.100 0.121 0.000 1.144 197 T CB -0.091 68.814 68.868 0.061 0.000 0.864 197 T HN 0.279 nan 8.240 nan 0.000 0.444 198 K N 0.722 121.143 120.400 0.036 0.000 2.097 198 K HA 0.001 4.303 4.320 -0.031 0.000 0.205 198 K C 2.413 179.012 176.600 -0.001 0.000 1.050 198 K CA 0.964 57.266 56.287 0.026 0.000 0.938 198 K CB -0.007 32.496 32.500 0.005 0.000 0.718 198 K HN 0.269 nan 8.250 nan 0.000 0.442 199 K N 0.432 120.814 120.400 -0.030 0.000 2.057 199 K HA -0.058 4.243 4.320 -0.031 0.000 0.206 199 K C 2.148 178.676 176.600 -0.120 0.000 1.050 199 K CA 1.016 57.267 56.287 -0.061 0.000 0.935 199 K CB 0.025 32.488 32.500 -0.061 0.000 0.715 199 K HN 0.088 nan 8.250 nan 0.000 0.439 200 R N -0.450 119.931 120.500 -0.199 0.000 2.090 200 R HA -0.074 4.248 4.340 -0.031 0.000 0.228 200 R C 1.082 177.036 176.300 -0.577 0.000 1.110 200 R CA 1.276 57.081 56.100 -0.492 0.000 0.973 200 R CB 0.048 29.869 30.300 -0.797 0.000 0.869 200 R HN 0.299 nan 8.270 nan 0.000 0.440 201 Y N -1.096 119.186 120.300 -0.031 0.000 2.563 201 Y HA 0.339 4.871 4.550 -0.031 0.000 0.250 201 Y C 0.703 176.588 175.900 -0.025 0.000 1.126 201 Y CA 0.215 58.297 58.100 -0.030 0.000 1.231 201 Y CB 1.405 39.842 38.460 -0.038 0.000 1.288 201 Y HN 0.222 nan 8.280 nan 0.000 0.537 202 G N 0.410 109.258 108.800 0.079 0.000 2.663 202 G HA2 0.102 4.043 3.960 -0.031 0.000 0.686 202 G HA3 0.102 4.043 3.960 -0.031 0.000 0.686 202 G C 0.706 175.632 174.900 0.045 0.000 1.246 202 G CA -0.387 44.742 45.100 0.047 0.000 0.795 202 G HN 0.435 nan 8.290 nan 0.000 0.627 203 A N 0.457 123.292 122.820 0.025 0.000 1.902 203 A HA 0.143 4.445 4.320 -0.031 0.000 0.217 203 A C 2.824 180.422 177.584 0.023 0.000 1.181 203 A CA 3.207 55.255 52.037 0.020 0.000 0.623 203 A CB -0.795 18.213 19.000 0.013 0.000 0.818 203 A HN 2.456 nan 8.150 nan 0.000 0.443 204 S N -0.158 115.557 115.700 0.024 0.000 2.507 204 S HA 0.196 4.647 4.470 -0.031 0.000 0.235 204 S C 1.777 176.389 174.600 0.020 0.000 0.988 204 S CA 1.011 59.224 58.200 0.021 0.000 0.944 204 S CB -0.440 62.770 63.200 0.017 0.000 0.762 204 S HN 0.874 nan 8.310 nan 0.000 0.526 205 A N 1.047 123.885 122.820 0.030 0.000 2.172 205 A HA 0.340 4.642 4.320 -0.031 0.000 0.216 205 A C 2.095 179.687 177.584 0.014 0.000 1.154 205 A CA 0.959 53.009 52.037 0.022 0.000 0.701 205 A CB -1.161 17.880 19.000 0.068 0.000 0.789 205 A HN 0.660 nan 8.150 nan 0.000 0.465 206 G N -0.446 108.365 108.800 0.018 0.000 2.777 206 G HA2 -0.001 3.941 3.960 -0.031 0.000 0.211 206 G HA3 -0.001 3.941 3.960 -0.031 0.000 0.211 206 G C 0.507 175.419 174.900 0.021 0.000 1.149 206 G CA -0.360 44.744 45.100 0.006 0.000 0.785 206 G HN 0.447 nan 8.290 nan 0.000 0.536 207 N N 0.446 119.163 118.700 0.028 0.000 2.415 207 N HA 0.258 4.979 4.740 -0.031 0.000 0.248 207 N C 0.244 175.785 175.510 0.051 0.000 1.271 207 N CA 0.107 53.181 53.050 0.041 0.000 0.913 207 N CB 1.755 40.262 38.487 0.033 0.000 1.129 207 N HN 0.126 nan 8.380 nan 0.000 0.444 208 V N -2.481 117.474 119.914 0.068 0.000 2.769 208 V HA 0.849 4.951 4.120 -0.031 0.000 0.312 208 V C 0.850 176.989 176.094 0.074 0.000 1.058 208 V CA -0.888 61.466 62.300 0.090 0.000 0.952 208 V CB 1.154 33.050 31.823 0.122 0.000 1.019 208 V HN 0.620 nan 8.190 nan 0.000 0.445 209 G N 0.922 109.773 108.800 0.087 0.000 2.553 209 G HA2 0.269 4.211 3.960 -0.031 0.000 0.278 209 G HA3 0.269 4.211 3.960 -0.031 0.000 0.278 209 G C 0.215 175.152 174.900 0.063 0.000 1.349 209 G CA 0.078 45.229 45.100 0.086 0.000 1.037 209 G HN 0.790 nan 8.290 nan 0.000 0.508 210 D N -0.435 119.987 120.400 0.036 0.000 2.218 210 D HA -0.055 4.567 4.640 -0.031 0.000 0.204 210 D C 1.777 178.048 176.300 -0.050 0.000 0.976 210 D CA 1.028 55.005 54.000 -0.037 0.000 0.853 210 D CB 0.256 40.974 40.800 -0.138 0.000 0.939 210 D HN 0.594 nan 8.370 nan 0.000 0.481 211 E N -0.981 119.211 120.200 -0.014 0.000 2.501 211 E HA 0.301 4.632 4.350 -0.031 0.000 0.200 211 E C 0.987 177.627 176.600 0.067 0.000 1.016 211 E CA 0.129 56.550 56.400 0.035 0.000 0.921 211 E CB 0.993 30.745 29.700 0.087 0.000 1.034 211 E HN 0.209 nan 8.360 nan 0.000 0.468 212 G N 1.296 110.135 108.800 0.064 0.000 2.195 212 G HA2 -0.254 3.688 3.960 -0.031 0.000 0.246 212 G HA3 -0.254 3.688 3.960 -0.031 0.000 0.246 212 G C 0.616 175.596 174.900 0.134 0.000 0.984 212 G CA -0.236 44.899 45.100 0.060 0.000 0.633 212 G HN 0.463 nan 8.290 nan 0.000 0.525 213 G N -0.114 108.783 108.800 0.161 0.000 2.527 213 G HA2 0.625 4.566 3.960 -0.031 0.000 0.248 213 G HA3 0.625 4.566 3.960 -0.031 0.000 0.248 213 G C 0.785 175.808 174.900 0.206 0.000 1.231 213 G CA 0.430 45.675 45.100 0.242 0.000 0.838 213 G HN 1.619 nan 8.290 nan 0.000 0.570 214 V N -0.777 119.242 119.914 0.175 0.000 3.096 214 V HA 0.594 4.695 4.120 -0.031 0.000 0.306 214 V C 0.716 176.826 176.094 0.027 0.000 1.088 214 V CA -0.064 62.272 62.300 0.060 0.000 1.129 214 V CB 1.251 33.058 31.823 -0.027 0.000 1.014 214 V HN 1.363 nan 8.190 nan 0.000 0.486 215 A N 3.879 126.697 122.820 -0.003 0.000 3.258 215 A HA 0.635 4.936 4.320 -0.031 0.000 0.318 215 A C -2.134 175.399 177.584 -0.084 0.000 0.990 215 A CA -1.276 50.745 52.037 -0.026 0.000 0.885 215 A CB -0.162 18.845 19.000 0.011 0.000 1.090 215 A HN 0.829 nan 8.150 nan 0.000 0.479 216 P HA 0.028 nan 4.420 nan 0.000 0.271 216 P C -0.438 176.682 177.300 -0.300 0.000 1.216 216 P CA -0.028 62.892 63.100 -0.300 0.000 0.776 216 P CB 0.492 31.849 31.700 -0.571 0.000 0.881 217 N N 3.074 121.619 118.700 -0.258 0.000 2.605 217 N HA 0.202 4.924 4.740 -0.031 0.000 0.258 217 N C -0.068 175.297 175.510 -0.241 0.000 1.156 217 N CA -0.412 52.524 53.050 -0.190 0.000 1.008 217 N CB -0.416 38.009 38.487 -0.103 0.000 1.354 217 N HN 0.360 nan 8.380 nan 0.000 0.509 218 I N -1.071 119.340 120.570 -0.264 0.000 2.828 218 I HA 0.315 4.467 4.170 -0.031 0.000 0.302 218 I C 0.308 176.337 176.117 -0.147 0.000 1.101 218 I CA -0.916 60.240 61.300 -0.240 0.000 1.031 218 I CB 2.259 40.035 38.000 -0.373 0.000 1.231 218 I HN 0.176 nan 8.210 nan 0.000 0.427 219 Q N 1.715 121.459 119.800 -0.093 0.000 2.339 219 Q HA 0.115 4.437 4.340 -0.031 0.000 0.205 219 Q C 0.659 176.629 176.000 -0.050 0.000 0.925 219 Q CA 0.939 56.705 55.803 -0.062 0.000 0.898 219 Q CB 0.528 29.246 28.738 -0.034 0.000 1.013 219 Q HN 0.896 nan 8.270 nan 0.000 0.504 220 T N -3.579 110.944 114.554 -0.051 0.000 2.893 220 T HA 0.663 4.995 4.350 -0.031 0.000 0.291 220 T C 0.837 175.518 174.700 -0.031 0.000 1.028 220 T CA -0.178 61.910 62.100 -0.020 0.000 0.995 220 T CB 2.034 70.904 68.868 0.003 0.000 1.051 220 T HN 0.000 nan 8.240 nan 0.000 0.470 221 A N 1.542 124.394 122.820 0.053 0.000 1.978 221 A HA -0.037 4.265 4.320 -0.031 0.000 0.220 221 A C 1.979 179.550 177.584 -0.021 0.000 1.170 221 A CA 1.813 53.935 52.037 0.141 0.000 0.636 221 A CB -0.975 18.192 19.000 0.278 0.000 0.810 221 A HN 0.945 nan 8.150 nan 0.000 0.448 222 E N -0.058 120.146 120.200 0.006 0.000 2.077 222 E HA -0.167 4.164 4.350 -0.031 0.000 0.193 222 E C 1.908 178.499 176.600 -0.015 0.000 0.989 222 E CA 1.425 57.840 56.400 0.025 0.000 0.800 222 E CB -0.216 29.566 29.700 0.137 0.000 0.746 222 E HN 0.759 nan 8.360 nan 0.000 0.452 223 E N 0.299 120.482 120.200 -0.029 0.000 2.049 223 E HA -0.264 4.068 4.350 -0.031 0.000 0.198 223 E C 2.064 178.592 176.600 -0.120 0.000 1.007 223 E CA 1.320 57.703 56.400 -0.028 0.000 0.809 223 E CB -0.206 29.478 29.700 -0.026 0.000 0.749 223 E HN 0.307 nan 8.360 nan 0.000 0.450 224 A N 0.606 123.242 122.820 -0.306 0.000 1.883 224 A HA -0.199 4.102 4.320 -0.031 0.000 0.217 224 A C 2.180 179.539 177.584 -0.375 0.000 1.186 224 A CA 1.397 53.114 52.037 -0.532 0.000 0.624 224 A CB -0.713 17.506 19.000 -1.302 0.000 0.822 224 A HN 0.187 nan 8.150 nan 0.000 0.444 225 L N -0.766 120.253 121.223 -0.340 0.000 2.156 225 L HA -0.135 4.187 4.340 -0.031 0.000 0.208 225 L C 2.071 178.856 176.870 -0.141 0.000 1.095 225 L CA 1.066 55.708 54.840 -0.331 0.000 0.770 225 L CB -0.575 40.941 42.059 -0.904 0.000 0.914 225 L HN 0.264 nan 8.230 nan 0.000 0.439 226 D N 0.112 120.492 120.400 -0.033 0.000 2.092 226 D HA -0.188 4.433 4.640 -0.031 0.000 0.193 226 D C 2.149 178.482 176.300 0.056 0.000 0.994 226 D CA 1.064 55.130 54.000 0.110 0.000 0.828 226 D CB -0.216 40.652 40.800 0.114 0.000 0.963 226 D HN 0.022 nan 8.370 nan 0.000 0.450 227 L N 0.947 122.180 121.223 0.017 0.000 2.010 227 L HA -0.204 4.118 4.340 -0.031 0.000 0.219 227 L C 2.361 179.237 176.870 0.010 0.000 1.077 227 L CA 1.482 56.331 54.840 0.016 0.000 0.773 227 L CB -0.769 41.292 42.059 0.004 0.000 0.892 227 L HN 0.111 nan 8.230 nan 0.000 0.436 228 I N -2.252 118.315 120.570 -0.005 0.000 2.252 228 I HA -0.246 3.905 4.170 -0.031 0.000 0.245 228 I C 2.308 178.455 176.117 0.049 0.000 1.102 228 I CA 0.641 61.953 61.300 0.019 0.000 1.385 228 I CB -0.254 37.761 38.000 0.024 0.000 1.064 228 I HN 0.032 nan 8.210 nan 0.000 0.414 229 V N 0.868 120.827 119.914 0.076 0.000 2.343 229 V HA -0.296 3.806 4.120 -0.031 0.000 0.247 229 V C 2.039 178.173 176.094 0.067 0.000 1.051 229 V CA 1.973 64.333 62.300 0.101 0.000 1.036 229 V CB -0.631 31.294 31.823 0.169 0.000 0.654 229 V HN 0.402 nan 8.190 nan 0.000 0.451 230 D N 0.351 120.784 120.400 0.055 0.000 2.144 230 D HA -0.122 4.499 4.640 -0.031 0.000 0.199 230 D C 2.190 178.503 176.300 0.022 0.000 0.984 230 D CA 1.619 55.638 54.000 0.032 0.000 0.834 230 D CB -0.261 40.552 40.800 0.022 0.000 0.955 230 D HN 0.463 nan 8.370 nan 0.000 0.465 231 A N 0.501 123.335 122.820 0.024 0.000 1.929 231 A HA -0.078 4.224 4.320 -0.031 0.000 0.216 231 A C 2.358 179.963 177.584 0.035 0.000 1.176 231 A CA 0.630 52.680 52.037 0.021 0.000 0.628 231 A CB -0.567 18.442 19.000 0.016 0.000 0.816 231 A HN 0.167 nan 8.150 nan 0.000 0.444 232 I N -0.612 119.988 120.570 0.049 0.000 2.179 232 I HA -0.263 3.888 4.170 -0.031 0.000 0.242 232 I C 2.540 178.680 176.117 0.038 0.000 1.088 232 I CA 1.861 63.201 61.300 0.067 0.000 1.357 232 I CB -0.226 37.817 38.000 0.071 0.000 1.051 232 I HN 0.337 nan 8.210 nan 0.000 0.409 233 K N 1.158 121.572 120.400 0.023 0.000 2.026 233 K HA -0.184 4.118 4.320 -0.031 0.000 0.208 233 K C 2.189 178.772 176.600 -0.030 0.000 1.048 233 K CA 1.564 57.850 56.287 -0.001 0.000 0.929 233 K CB -0.152 32.352 32.500 0.007 0.000 0.713 233 K HN 0.296 nan 8.250 nan 0.000 0.439 234 A N 0.661 123.469 122.820 -0.019 0.000 1.972 234 A HA -0.070 4.231 4.320 -0.031 0.000 0.219 234 A C 2.190 179.739 177.584 -0.057 0.000 1.169 234 A CA 1.780 53.799 52.037 -0.030 0.000 0.635 234 A CB -0.639 18.352 19.000 -0.015 0.000 0.810 234 A HN 0.457 nan 8.150 nan 0.000 0.446 235 A N -1.858 120.925 122.820 -0.061 0.000 2.167 235 A HA 0.392 4.694 4.320 -0.031 0.000 0.214 235 A C 1.786 179.120 177.584 -0.418 0.000 1.151 235 A CA 1.277 53.242 52.037 -0.120 0.000 0.735 235 A CB -0.853 18.174 19.000 0.046 0.000 0.802 235 A HN 1.919 nan 8.150 nan 0.000 0.467 236 G N -1.442 107.166 108.800 -0.320 0.000 2.142 236 G HA2 -0.203 3.738 3.960 -0.031 0.000 0.225 236 G HA3 -0.203 3.738 3.960 -0.031 0.000 0.225 236 G C 0.152 174.815 174.900 -0.395 0.000 1.015 236 G CA 0.354 45.249 45.100 -0.341 0.000 0.716 236 G HN 0.648 nan 8.290 nan 0.000 0.508 237 H N 0.268 119.339 119.070 0.003 0.000 2.475 237 H HA 0.221 4.759 4.556 -0.030 0.000 0.276 237 H C 0.233 175.564 175.328 0.004 0.000 1.126 237 H CA -0.556 55.492 56.048 -0.000 0.000 1.023 237 H CB 0.318 30.075 29.762 -0.008 0.000 1.669 237 H HN 0.320 nan 8.280 nan 0.000 0.573 238 D N 0.870 121.314 120.400 0.074 0.000 2.658 238 D HA 0.092 4.714 4.640 -0.031 0.000 0.230 238 D C 1.617 177.953 176.300 0.060 0.000 1.118 238 D CA 1.949 55.983 54.000 0.056 0.000 0.848 238 D CB 0.531 41.348 40.800 0.030 0.000 1.160 238 D HN 0.665 nan 8.370 nan 0.000 0.497 239 G N 2.722 111.555 108.800 0.055 0.000 2.217 239 G HA2 -0.354 3.588 3.960 -0.031 0.000 0.246 239 G HA3 -0.354 3.588 3.960 -0.031 0.000 0.246 239 G C 1.084 176.015 174.900 0.051 0.000 0.990 239 G CA 0.382 45.511 45.100 0.049 0.000 0.627 239 G HN 0.532 nan 8.290 nan 0.000 0.522 240 K N -0.482 119.953 120.400 0.057 0.000 2.373 240 K HA 0.455 4.756 4.320 -0.031 0.000 0.200 240 K C 0.065 176.670 176.600 0.008 0.000 1.054 240 K CA 0.395 56.706 56.287 0.040 0.000 1.065 240 K CB 1.587 34.111 32.500 0.041 0.000 0.886 240 K HN 0.246 nan 8.250 nan 0.000 0.546 241 V N 2.739 122.661 119.914 0.013 0.000 2.444 241 V HA 0.264 4.365 4.120 -0.031 0.000 0.294 241 V C -0.268 175.812 176.094 -0.025 0.000 1.022 241 V CA -0.951 61.332 62.300 -0.027 0.000 0.850 241 V CB 1.609 33.427 31.823 -0.008 0.000 0.992 241 V HN 0.010 nan 8.190 nan 0.000 0.426 242 K N 3.939 124.291 120.400 -0.081 0.000 2.288 242 K HA 0.732 5.033 4.320 -0.031 0.000 0.234 242 K C -0.766 175.781 176.600 -0.089 0.000 1.037 242 K CA -0.796 55.455 56.287 -0.060 0.000 0.914 242 K CB 2.375 34.838 32.500 -0.062 0.000 1.197 242 K HN 0.452 nan 8.250 nan 0.000 0.471 243 I N -0.087 120.467 120.570 -0.026 0.000 2.569 243 I HA 0.419 4.570 4.170 -0.031 0.000 0.296 243 I C 0.149 176.289 176.117 0.038 0.000 1.028 243 I CA -0.789 60.513 61.300 0.004 0.000 1.082 243 I CB 2.323 40.358 38.000 0.058 0.000 1.264 243 I HN 0.585 nan 8.210 nan 0.000 0.429 244 G N 5.589 114.436 108.800 0.079 0.000 2.519 244 G HA2 0.790 4.731 3.960 -0.031 0.000 0.307 244 G HA3 0.790 4.731 3.960 -0.031 0.000 0.307 244 G C -1.279 173.616 174.900 -0.008 0.000 1.266 244 G CA -0.561 44.618 45.100 0.132 0.000 0.970 244 G HN 0.398 nan 8.290 nan 0.000 0.481 245 L N 0.848 122.002 121.223 -0.114 0.000 2.346 245 L HA 0.489 4.810 4.340 -0.031 0.000 0.274 245 L C -1.080 175.656 176.870 -0.223 0.000 1.007 245 L CA -1.024 53.651 54.840 -0.276 0.000 0.818 245 L CB 2.433 44.254 42.059 -0.397 0.000 1.284 245 L HN 0.375 nan 8.230 nan 0.000 0.424 246 D N 0.571 120.834 120.400 -0.227 0.000 2.441 246 D HA 0.256 4.877 4.640 -0.031 0.000 0.231 246 D C 0.402 176.572 176.300 -0.216 0.000 1.073 246 D CA -0.476 53.414 54.000 -0.184 0.000 0.850 246 D CB 1.588 42.333 40.800 -0.092 0.000 1.062 246 D HN 0.513 nan 8.370 nan 0.000 0.524 247 C N 3.054 122.209 119.300 -0.242 0.000 2.446 247 C HA 0.251 4.693 4.460 -0.031 0.000 0.279 247 C C 1.635 176.579 174.990 -0.077 0.000 1.366 247 C CA 0.410 59.338 59.018 -0.151 0.000 1.763 247 C CB -1.297 26.311 27.740 -0.221 0.000 1.929 247 C HN 0.887 nan 8.230 nan 0.000 0.509 248 A N 1.397 124.116 122.820 -0.168 0.000 2.511 248 A HA -0.220 4.081 4.320 -0.031 0.000 0.297 248 A C 1.586 178.936 177.584 -0.391 0.000 1.476 248 A CA 0.947 52.864 52.037 -0.201 0.000 0.757 248 A CB -1.768 17.133 19.000 -0.165 0.000 1.072 248 A HN 1.055 nan 8.150 nan 0.000 0.413 249 S N -1.077 114.305 115.700 -0.530 0.000 2.481 249 S HA -0.035 4.416 4.470 -0.031 0.000 0.231 249 S C 1.685 175.764 174.600 -0.867 0.000 0.996 249 S CA 1.268 58.789 58.200 -1.132 0.000 0.942 249 S CB -0.265 62.514 63.200 -0.701 0.000 0.768 249 S HN 0.935 nan 8.310 nan 0.000 0.520 250 S N 1.985 117.422 115.700 -0.439 0.000 2.419 250 S HA -0.063 4.388 4.470 -0.031 0.000 0.235 250 S C 1.738 176.145 174.600 -0.322 0.000 1.019 250 S CA 1.122 59.164 58.200 -0.263 0.000 0.982 250 S CB -0.318 62.793 63.200 -0.149 0.000 0.789 250 S HN 0.594 nan 8.310 nan 0.000 0.490 251 E N 0.706 120.622 120.200 -0.474 0.000 2.347 251 E HA -0.049 4.282 4.350 -0.031 0.000 0.196 251 E C 0.591 176.830 176.600 -0.601 0.000 1.008 251 E CA 0.609 56.721 56.400 -0.480 0.000 0.852 251 E CB -0.094 29.294 29.700 -0.520 0.000 0.783 251 E HN 0.844 nan 8.360 nan 0.000 0.505 252 F N -2.132 117.531 119.950 -0.479 0.000 2.815 252 F HA 0.366 4.874 4.527 -0.031 0.000 0.335 252 F C -0.240 175.421 175.800 -0.231 0.000 1.179 252 F CA -1.384 56.368 58.000 -0.413 0.000 1.204 252 F CB -0.353 38.399 39.000 -0.413 0.000 1.050 252 F HN -0.291 nan 8.300 nan 0.000 0.510 253 F N 3.509 123.184 119.950 -0.459 0.000 2.411 253 F HA 0.699 5.207 4.527 -0.031 0.000 0.355 253 F C -0.424 175.147 175.800 -0.381 0.000 1.117 253 F CA -0.925 56.737 58.000 -0.564 0.000 1.139 253 F CB 0.723 39.370 39.000 -0.588 0.000 1.120 253 F HN 0.043 nan 8.300 nan 0.000 0.493 254 K N 4.621 124.515 120.400 -0.843 0.000 2.525 254 K HA 0.268 4.570 4.320 -0.031 0.000 0.254 254 K C -1.068 175.253 176.600 -0.466 0.000 0.934 254 K CA -0.844 55.101 56.287 -0.571 0.000 0.802 254 K CB 1.937 34.252 32.500 -0.307 0.000 1.295 254 K HN 0.480 nan 8.250 nan 0.000 0.433 255 D N 1.126 121.313 120.400 -0.355 0.000 2.911 255 D HA -0.186 4.435 4.640 -0.031 0.000 0.227 255 D C 0.727 176.893 176.300 -0.223 0.000 1.164 255 D CA 2.125 56.018 54.000 -0.178 0.000 0.782 255 D CB -1.159 39.653 40.800 0.020 0.000 1.094 255 D HN 1.052 nan 8.370 nan 0.000 0.425 256 G N -1.257 107.223 108.800 -0.533 0.000 2.148 256 G HA2 -0.381 3.560 3.960 -0.031 0.000 0.254 256 G HA3 -0.381 3.560 3.960 -0.031 0.000 0.254 256 G C 0.386 175.283 174.900 -0.005 0.000 0.981 256 G CA 0.975 45.935 45.100 -0.233 0.000 0.670 256 G HN 0.578 nan 8.290 nan 0.000 0.528 257 K N -1.766 118.519 120.400 -0.192 0.000 2.372 257 K HA 0.740 5.042 4.320 -0.031 0.000 0.251 257 K C -1.265 175.281 176.600 -0.090 0.000 1.055 257 K CA -1.025 55.316 56.287 0.089 0.000 0.879 257 K CB 1.365 34.012 32.500 0.245 0.000 1.384 257 K HN 0.056 nan 8.250 nan 0.000 0.465 258 Y N 0.363 120.803 120.300 0.232 0.000 2.361 258 Y HA 0.216 4.748 4.550 -0.031 0.000 0.337 258 Y C -0.901 175.004 175.900 0.008 0.000 0.965 258 Y CA -0.946 57.288 58.100 0.223 0.000 1.091 258 Y CB 1.722 40.380 38.460 0.329 0.000 1.182 258 Y HN 0.472 nan 8.280 nan 0.000 0.450 259 D N 3.813 124.139 120.400 -0.123 0.000 2.373 259 D HA 0.257 4.878 4.640 -0.031 0.000 0.227 259 D C -0.182 175.938 176.300 -0.301 0.000 1.091 259 D CA -0.249 53.408 54.000 -0.571 0.000 0.840 259 D CB 0.956 40.895 40.800 -1.435 0.000 1.060 259 D HN 0.612 nan 8.370 nan 0.000 0.502 260 L N 2.840 123.919 121.223 -0.240 0.000 2.672 260 L HA 0.256 4.577 4.340 -0.031 0.000 0.236 260 L C 0.540 177.327 176.870 -0.139 0.000 1.186 260 L CA 0.142 54.786 54.840 -0.327 0.000 0.977 260 L CB -0.106 41.819 42.059 -0.224 0.000 1.203 260 L HN 0.330 nan 8.230 nan 0.000 0.448 261 D N -0.635 119.735 120.400 -0.050 0.000 2.785 261 D HA 0.010 4.631 4.640 -0.031 0.000 0.324 261 D C 1.242 177.525 176.300 -0.027 0.000 1.523 261 D CA -0.453 53.534 54.000 -0.021 0.000 0.789 261 D CB 0.192 41.017 40.800 0.043 0.000 1.171 261 D HN 0.220 nan 8.370 nan 0.000 0.447 262 F N 0.151 120.041 119.950 -0.100 0.000 2.365 262 F HA 0.180 4.688 4.527 -0.031 0.000 0.300 262 F C 1.504 177.304 175.800 0.000 0.000 1.090 262 F CA 0.644 58.611 58.000 -0.054 0.000 1.408 262 F CB -0.105 38.887 39.000 -0.014 0.000 1.060 262 F HN -0.139 nan 8.300 nan 0.000 0.534 263 K N 0.385 120.272 120.400 -0.856 0.000 2.459 263 K HA -0.028 4.273 4.320 -0.031 0.000 0.193 263 K C 0.191 176.637 176.600 -0.256 0.000 1.030 263 K CA -0.009 55.887 56.287 -0.652 0.000 1.026 263 K CB -0.257 31.792 32.500 -0.752 0.000 0.809 263 K HN 0.120 nan 8.250 nan 0.000 0.504 264 N N 1.418 120.023 118.700 -0.158 0.000 2.437 264 N HA 0.079 4.800 4.740 -0.031 0.000 0.243 264 N C -2.222 173.294 175.510 0.010 0.000 1.041 264 N CA -2.197 50.820 53.050 -0.055 0.000 0.940 264 N CB 1.438 39.910 38.487 -0.026 0.000 1.133 264 N HN -0.186 nan 8.380 nan 0.000 0.506 265 P HA -0.108 nan 4.420 nan 0.000 0.217 265 P C 0.077 177.410 177.300 0.055 0.000 1.148 265 P CA 1.245 64.368 63.100 0.039 0.000 0.828 265 P CB 0.244 31.956 31.700 0.021 0.000 0.783 266 N N -1.001 117.723 118.700 0.041 0.000 2.362 266 N HA 0.020 4.741 4.740 -0.031 0.000 0.211 266 N C 0.097 175.648 175.510 0.068 0.000 1.170 266 N CA 0.190 53.266 53.050 0.042 0.000 0.828 266 N CB -0.223 38.278 38.487 0.022 0.000 1.034 266 N HN 0.034 nan 8.380 nan 0.000 0.475 267 S N 1.469 117.242 115.700 0.120 0.000 2.575 267 S HA -0.117 4.335 4.470 -0.031 0.000 0.295 267 S C -0.016 174.699 174.600 0.191 0.000 1.267 267 S CA -0.168 58.157 58.200 0.208 0.000 1.074 267 S CB 0.169 63.580 63.200 0.350 0.000 0.829 267 S HN 0.197 nan 8.310 nan 0.000 0.497 268 D N 3.846 124.333 120.400 0.144 0.000 2.344 268 D HA 0.122 4.743 4.640 -0.031 0.000 0.253 268 D C 0.934 177.163 176.300 -0.119 0.000 1.255 268 D CA 0.067 54.077 54.000 0.016 0.000 0.894 268 D CB 0.567 41.379 40.800 0.021 0.000 1.067 268 D HN 0.514 nan 8.370 nan 0.000 0.492 269 K N 1.450 121.529 120.400 -0.535 0.000 2.504 269 K HA -0.077 4.225 4.320 -0.031 0.000 0.195 269 K C 1.591 177.693 176.600 -0.830 0.000 1.036 269 K CA 0.563 55.904 56.287 -1.577 0.000 0.984 269 K CB 0.053 31.605 32.500 -1.580 0.000 0.788 269 K HN 0.371 nan 8.250 nan 0.000 0.488 270 S N 0.669 116.157 115.700 -0.353 0.000 2.603 270 S HA 0.019 4.471 4.470 -0.031 0.000 0.220 270 S C 1.358 175.943 174.600 -0.026 0.000 0.967 270 S CA 0.459 58.566 58.200 -0.156 0.000 0.920 270 S CB 0.120 63.259 63.200 -0.102 0.000 0.773 270 S HN 0.161 nan 8.310 nan 0.000 0.529 271 K N 0.038 120.469 120.400 0.051 0.000 2.373 271 K HA 0.237 4.538 4.320 -0.031 0.000 0.202 271 K C -0.903 175.902 176.600 0.342 0.000 1.025 271 K CA -0.477 55.912 56.287 0.171 0.000 1.115 271 K CB 0.281 32.876 32.500 0.159 0.000 0.858 271 K HN 0.328 nan 8.250 nan 0.000 0.525 272 W N 2.364 123.693 121.300 0.049 0.000 2.303 272 W HA 0.201 4.843 4.660 -0.030 0.000 0.318 272 W C 0.320 176.900 176.519 0.101 0.000 1.362 272 W CA -1.040 56.355 57.345 0.083 0.000 1.234 272 W CB -0.301 29.203 29.460 0.073 0.000 1.248 272 W HN -0.065 nan 8.180 nan 0.000 0.546 273 L N 2.489 123.911 121.223 0.331 0.000 2.569 273 L HA 0.678 4.999 4.340 -0.031 0.000 0.247 273 L C 1.093 178.156 176.870 0.323 0.000 1.135 273 L CA -0.845 54.144 54.840 0.248 0.000 0.812 273 L CB 0.363 42.510 42.059 0.146 0.000 1.431 273 L HN 0.394 nan 8.230 nan 0.000 0.499 274 T N -3.732 110.976 114.554 0.257 0.000 2.883 274 T HA 0.408 4.740 4.350 -0.031 0.000 0.284 274 T C 0.891 175.746 174.700 0.259 0.000 1.041 274 T CA -0.151 62.123 62.100 0.291 0.000 1.007 274 T CB 1.314 70.289 68.868 0.179 0.000 1.220 274 T HN 0.631 nan 8.240 nan 0.000 0.552 275 G N 1.226 110.171 108.800 0.241 0.000 2.514 275 G HA2 -0.071 3.870 3.960 -0.031 0.000 0.217 275 G HA3 -0.071 3.870 3.960 -0.031 0.000 0.217 275 G C -0.469 174.437 174.900 0.011 0.000 1.198 275 G CA 1.142 46.295 45.100 0.088 0.000 0.780 275 G HN 0.707 nan 8.290 nan 0.000 0.565 276 P HA -0.092 nan 4.420 nan 0.000 0.216 276 P C 1.716 179.062 177.300 0.076 0.000 1.153 276 P CA 1.256 64.374 63.100 0.031 0.000 0.844 276 P CB -0.119 31.577 31.700 -0.007 0.000 0.787 277 Q N -0.872 118.963 119.800 0.058 0.000 2.112 277 Q HA -0.176 4.145 4.340 -0.031 0.000 0.206 277 Q C 2.207 178.180 176.000 -0.045 0.000 0.987 277 Q CA 1.180 57.004 55.803 0.035 0.000 0.858 277 Q CB -0.624 28.146 28.738 0.054 0.000 0.905 277 Q HN 0.139 nan 8.270 nan 0.000 0.420 278 L N 0.146 121.310 121.223 -0.098 0.000 2.109 278 L HA -0.057 4.264 4.340 -0.031 0.000 0.207 278 L C 2.078 178.613 176.870 -0.559 0.000 1.086 278 L CA 1.837 56.424 54.840 -0.422 0.000 0.760 278 L CB -0.810 40.957 42.059 -0.486 0.000 0.910 278 L HN 0.102 nan 8.230 nan 0.000 0.437 279 A N -0.798 121.990 122.820 -0.053 0.000 1.855 279 A HA -0.208 4.094 4.320 -0.031 0.000 0.215 279 A C 2.027 179.764 177.584 0.255 0.000 1.191 279 A CA 1.787 53.920 52.037 0.160 0.000 0.613 279 A CB -0.884 18.422 19.000 0.509 0.000 0.829 279 A HN 0.446 nan 8.150 nan 0.000 0.442 280 D N -0.289 120.304 120.400 0.323 0.000 2.133 280 D HA -0.176 4.446 4.640 -0.031 0.000 0.195 280 D C 1.912 178.340 176.300 0.213 0.000 0.997 280 D CA 1.451 55.671 54.000 0.366 0.000 0.840 280 D CB -0.423 40.498 40.800 0.203 0.000 0.947 280 D HN 0.470 nan 8.370 nan 0.000 0.452 281 L N -0.377 120.856 121.223 0.017 0.000 1.994 281 L HA -0.255 4.067 4.340 -0.031 0.000 0.208 281 L C 2.219 179.095 176.870 0.011 0.000 1.071 281 L CA 1.450 56.259 54.840 -0.051 0.000 0.745 281 L CB -0.468 41.463 42.059 -0.214 0.000 0.892 281 L HN -0.036 nan 8.230 nan 0.000 0.431 282 Y N 0.272 120.535 120.300 -0.061 0.000 2.114 282 Y HA -0.308 4.223 4.550 -0.030 0.000 0.282 282 Y C 2.875 178.811 175.900 0.059 0.000 1.165 282 Y CA 1.605 59.649 58.100 -0.093 0.000 1.148 282 Y CB -1.328 36.933 38.460 -0.333 0.000 0.972 282 Y HN 0.369 nan 8.280 nan 0.000 0.504 283 H N -0.569 118.712 119.070 0.351 0.000 2.353 283 H HA -0.161 4.377 4.556 -0.031 0.000 0.298 283 H C 2.449 177.873 175.328 0.159 0.000 1.103 283 H CA 1.899 58.091 56.048 0.240 0.000 1.293 283 H CB -0.561 29.316 29.762 0.192 0.000 1.372 283 H HN 0.436 nan 8.280 nan 0.000 0.501 284 S N 0.481 116.338 115.700 0.263 0.000 2.371 284 S HA -0.052 4.400 4.470 -0.031 0.000 0.224 284 S C 2.398 177.108 174.600 0.184 0.000 1.029 284 S CA 0.509 58.815 58.200 0.177 0.000 0.978 284 S CB -0.712 62.570 63.200 0.137 0.000 0.833 284 S HN 0.258 nan 8.310 nan 0.000 0.466 285 L N 0.453 121.813 121.223 0.228 0.000 2.013 285 L HA -0.128 4.193 4.340 -0.031 0.000 0.212 285 L C 2.943 179.991 176.870 0.297 0.000 1.073 285 L CA 1.916 56.945 54.840 0.315 0.000 0.753 285 L CB -0.616 41.598 42.059 0.259 0.000 0.890 285 L HN 0.356 nan 8.230 nan 0.000 0.432 286 M N -0.700 119.030 119.600 0.216 0.000 2.279 286 M HA -0.209 4.253 4.480 -0.031 0.000 0.264 286 M C 2.237 178.615 176.300 0.131 0.000 1.062 286 M CA 1.469 56.869 55.300 0.167 0.000 1.099 286 M CB -0.157 32.532 32.600 0.147 0.000 1.394 286 M HN 0.031 nan 8.290 nan 0.000 0.426 287 K N 0.421 120.892 120.400 0.118 0.000 2.103 287 K HA -0.055 4.247 4.320 -0.031 0.000 0.204 287 K C 1.752 178.348 176.600 -0.006 0.000 1.052 287 K CA 1.368 57.690 56.287 0.057 0.000 0.945 287 K CB 0.153 32.685 32.500 0.054 0.000 0.722 287 K HN 0.193 nan 8.250 nan 0.000 0.443 288 R N -1.623 118.845 120.500 -0.053 0.000 2.237 288 R HA 0.144 4.465 4.340 -0.031 0.000 0.195 288 R C -0.267 175.731 176.300 -0.503 0.000 0.956 288 R CA 0.208 56.120 56.100 -0.313 0.000 1.029 288 R CB 0.432 30.453 30.300 -0.464 0.000 0.972 288 R HN 0.064 nan 8.270 nan 0.000 0.493 289 Y N -0.023 120.312 120.300 0.059 0.000 2.536 289 Y HA 0.313 4.844 4.550 -0.031 0.000 0.347 289 Y C -2.062 173.869 175.900 0.052 0.000 1.000 289 Y CA -3.208 54.927 58.100 0.059 0.000 1.051 289 Y CB 1.390 39.895 38.460 0.075 0.000 1.259 289 Y HN -0.152 nan 8.280 nan 0.000 0.468 290 P HA 0.175 nan 4.420 nan 0.000 0.226 290 P C -0.540 176.830 177.300 0.115 0.000 1.783 290 P CA 0.482 63.657 63.100 0.125 0.000 0.980 290 P CB -0.533 31.226 31.700 0.098 0.000 1.967 291 I N 1.462 122.108 120.570 0.127 0.000 2.352 291 I HA 0.042 4.194 4.170 -0.031 0.000 0.290 291 I C 1.619 177.791 176.117 0.091 0.000 1.036 291 I CA -0.354 61.004 61.300 0.097 0.000 1.336 291 I CB 1.654 39.707 38.000 0.089 0.000 1.407 291 I HN -0.027 nan 8.210 nan 0.000 0.497 292 V N 1.376 121.358 119.914 0.113 0.000 3.477 292 V HA 0.352 4.454 4.120 -0.031 0.000 0.297 292 V C 0.339 176.569 176.094 0.226 0.000 1.433 292 V CA -0.054 62.354 62.300 0.180 0.000 1.052 292 V CB 0.385 32.370 31.823 0.270 0.000 0.895 292 V HN 0.636 nan 8.190 nan 0.000 0.438 293 S N 0.173 115.965 115.700 0.152 0.000 2.562 293 S HA 0.787 5.238 4.470 -0.031 0.000 0.274 293 S C -1.288 173.305 174.600 -0.011 0.000 1.160 293 S CA -0.473 57.789 58.200 0.104 0.000 0.933 293 S CB 1.594 64.882 63.200 0.147 0.000 1.100 293 S HN 0.357 nan 8.310 nan 0.000 0.468 294 I N 3.312 123.838 120.570 -0.073 0.000 2.499 294 I HA 0.477 4.628 4.170 -0.031 0.000 0.288 294 I C -0.323 175.680 176.117 -0.190 0.000 1.048 294 I CA -0.560 60.622 61.300 -0.196 0.000 1.062 294 I CB 2.066 39.872 38.000 -0.324 0.000 1.238 294 I HN 0.604 nan 8.210 nan 0.000 0.426 295 E N 5.435 125.507 120.200 -0.213 0.000 2.195 295 E HA 0.193 4.525 4.350 -0.031 0.000 0.271 295 E C -0.903 175.585 176.600 -0.187 0.000 0.923 295 E CA -0.496 55.828 56.400 -0.127 0.000 0.790 295 E CB 1.194 30.844 29.700 -0.083 0.000 1.155 295 E HN 0.538 nan 8.360 nan 0.000 0.402 296 D N 4.090 124.474 120.400 -0.026 0.000 2.740 296 D HA -0.148 4.473 4.640 -0.031 0.000 0.231 296 D C -1.783 174.209 176.300 -0.514 0.000 1.194 296 D CA 0.437 54.408 54.000 -0.049 0.000 0.673 296 D CB -0.376 40.421 40.800 -0.005 0.000 0.995 296 D HN 0.446 nan 8.370 nan 0.000 0.411 297 P HA -0.088 nan 4.420 nan 0.000 0.223 297 P C 0.316 176.681 177.300 -1.558 0.000 1.151 297 P CA 0.960 63.274 63.100 -1.311 0.000 0.787 297 P CB 0.276 30.951 31.700 -1.708 0.000 0.788 298 F N -0.717 118.623 119.950 -1.018 0.000 2.640 298 F HA 0.630 5.138 4.527 -0.031 0.000 0.324 298 F C 0.691 176.361 175.800 -0.216 0.000 1.077 298 F CA -1.515 56.047 58.000 -0.731 0.000 0.965 298 F CB 0.369 38.836 39.000 -0.889 0.000 1.351 298 F HN -0.238 nan 8.300 nan 0.000 0.487 299 A N 0.096 122.944 122.820 0.046 0.000 2.296 299 A HA 0.306 4.608 4.320 -0.031 0.000 0.264 299 A C 1.133 178.731 177.584 0.023 0.000 1.097 299 A CA -0.115 51.843 52.037 -0.131 0.000 0.811 299 A CB 0.020 18.582 19.000 -0.730 0.000 1.072 299 A HN 0.918 nan 8.150 nan 0.000 0.495 300 E N -0.508 119.651 120.200 -0.068 0.000 2.409 300 E HA -0.121 4.211 4.350 -0.031 0.000 0.198 300 E C -0.568 175.838 176.600 -0.324 0.000 1.024 300 E CA 1.291 57.612 56.400 -0.131 0.000 0.861 300 E CB 0.017 29.698 29.700 -0.032 0.000 0.788 300 E HN 0.601 nan 8.360 nan 0.000 0.521 301 D N 0.644 120.875 120.400 -0.282 0.000 2.556 301 D HA 0.023 4.644 4.640 -0.031 0.000 0.237 301 D C -0.537 175.540 176.300 -0.371 0.000 1.296 301 D CA -0.068 53.699 54.000 -0.389 0.000 0.807 301 D CB 0.433 41.235 40.800 0.005 0.000 1.084 301 D HN -0.001 nan 8.370 nan 0.000 0.510 302 D N -0.028 120.206 120.400 -0.277 0.000 2.741 302 D HA 0.062 4.683 4.640 -0.031 0.000 0.233 302 D C 0.948 177.324 176.300 0.126 0.000 1.160 302 D CA -0.430 53.540 54.000 -0.050 0.000 1.003 302 D CB -0.295 40.427 40.800 -0.130 0.000 1.064 302 D HN 0.104 nan 8.370 nan 0.000 0.503 303 W N 0.624 122.006 121.300 0.138 0.000 2.338 303 W HA -0.151 4.490 4.660 -0.032 0.000 0.304 303 W C 2.268 178.888 176.519 0.169 0.000 1.212 303 W CA 0.651 58.064 57.345 0.113 0.000 1.264 303 W CB -0.016 29.457 29.460 0.021 0.000 1.142 303 W HN 0.266 nan 8.180 nan 0.000 0.512 304 E N 0.861 121.259 120.200 0.330 0.000 2.110 304 E HA -0.168 4.164 4.350 -0.031 0.000 0.193 304 E C 2.070 178.753 176.600 0.138 0.000 0.988 304 E CA 1.867 58.397 56.400 0.218 0.000 0.804 304 E CB -0.622 29.167 29.700 0.148 0.000 0.745 304 E HN 0.089 nan 8.360 nan 0.000 0.458 305 A N -0.086 122.738 122.820 0.007 0.000 1.877 305 A HA -0.133 4.168 4.320 -0.031 0.000 0.216 305 A C 2.067 179.422 177.584 -0.381 0.000 1.186 305 A CA 1.467 53.273 52.037 -0.385 0.000 0.620 305 A CB -1.279 17.278 19.000 -0.738 0.000 0.822 305 A HN 0.480 nan 8.150 nan 0.000 0.443 306 W N 0.426 121.630 121.300 -0.159 0.000 2.317 306 W HA -0.160 4.481 4.660 -0.031 0.000 0.318 306 W C 2.945 179.602 176.519 0.230 0.000 1.227 306 W CA 1.848 59.276 57.345 0.138 0.000 1.269 306 W CB -0.843 28.707 29.460 0.149 0.000 1.155 306 W HN 0.249 nan 8.180 nan 0.000 0.484 307 S N -1.339 114.624 115.700 0.438 0.000 2.359 307 S HA -0.315 4.137 4.470 -0.031 0.000 0.224 307 S C 1.533 176.329 174.600 0.326 0.000 1.035 307 S CA 1.879 60.290 58.200 0.350 0.000 1.018 307 S CB -0.718 62.647 63.200 0.275 0.000 0.876 307 S HN 0.434 nan 8.310 nan 0.000 0.448 308 H N 0.012 119.191 119.070 0.182 0.000 2.321 308 H HA -0.075 4.463 4.556 -0.031 0.000 0.300 308 H C 1.881 177.338 175.328 0.215 0.000 1.087 308 H CA 1.923 58.062 56.048 0.151 0.000 1.319 308 H CB -0.412 29.397 29.762 0.078 0.000 1.379 308 H HN 0.366 nan 8.280 nan 0.000 0.501 309 F N -0.020 120.027 119.950 0.161 0.000 2.102 309 F HA -0.181 4.327 4.527 -0.031 0.000 0.298 309 F C 2.095 177.982 175.800 0.146 0.000 1.105 309 F CA 1.408 59.511 58.000 0.171 0.000 1.239 309 F CB -0.916 38.258 39.000 0.291 0.000 0.991 309 F HN 0.268 nan 8.300 nan 0.000 0.474 310 F N 1.316 121.304 119.950 0.064 0.000 2.202 310 F HA -0.194 4.314 4.527 -0.031 0.000 0.301 310 F C 2.204 177.932 175.800 -0.120 0.000 1.082 310 F CA 1.715 59.681 58.000 -0.058 0.000 1.313 310 F CB -0.527 38.530 39.000 0.095 0.000 1.024 310 F HN -0.109 nan 8.300 nan 0.000 0.495 311 K N -0.834 119.560 120.400 -0.010 0.000 2.218 311 K HA -0.161 4.141 4.320 -0.031 0.000 0.205 311 K C 1.247 177.715 176.600 -0.220 0.000 1.046 311 K CA 1.858 58.093 56.287 -0.086 0.000 0.933 311 K CB -0.261 32.186 32.500 -0.089 0.000 0.728 311 K HN 0.477 nan 8.250 nan 0.000 0.454 312 T N -4.983 109.403 114.554 -0.280 0.000 3.192 312 T HA 0.389 4.720 4.350 -0.031 0.000 0.295 312 T C 1.234 175.798 174.700 -0.226 0.000 0.947 312 T CA 0.008 61.982 62.100 -0.210 0.000 0.916 312 T CB 0.758 69.554 68.868 -0.121 0.000 1.169 312 T HN 0.048 nan 8.240 nan 0.000 0.540 313 A N 2.008 124.521 122.820 -0.511 0.000 1.840 313 A HA 0.548 4.850 4.320 -0.031 0.000 0.214 313 A C 2.315 179.687 177.584 -0.354 0.000 1.198 313 A CA 1.444 53.095 52.037 -0.644 0.000 0.608 313 A CB -1.282 17.103 19.000 -1.025 0.000 0.839 313 A HN 1.588 nan 8.150 nan 0.000 0.443 314 G N -1.268 107.300 108.800 -0.386 0.000 2.176 314 G HA2 -0.212 3.729 3.960 -0.031 0.000 0.253 314 G HA3 -0.212 3.729 3.960 -0.031 0.000 0.253 314 G C 0.284 175.054 174.900 -0.217 0.000 0.979 314 G CA 0.545 45.487 45.100 -0.263 0.000 0.641 314 G HN 1.501 nan 8.290 nan 0.000 0.530 315 I N -3.169 117.262 120.570 -0.232 0.000 3.206 315 I HA 0.756 4.907 4.170 -0.031 0.000 0.313 315 I C 0.202 176.196 176.117 -0.205 0.000 1.103 315 I CA -1.514 59.685 61.300 -0.168 0.000 0.985 315 I CB 1.485 39.446 38.000 -0.066 0.000 1.240 315 I HN 0.061 nan 8.210 nan 0.000 0.464 316 Q N 2.248 121.942 119.800 -0.178 0.000 2.300 316 Q HA 0.214 4.536 4.340 -0.031 0.000 0.280 316 Q C -1.312 174.666 176.000 -0.037 0.000 1.033 316 Q CA 0.043 55.745 55.803 -0.168 0.000 0.903 316 Q CB 0.644 29.365 28.738 -0.029 0.000 1.195 316 Q HN 0.497 nan 8.270 nan 0.000 0.386 317 I N 5.655 126.232 120.570 0.011 0.000 2.382 317 I HA 0.249 4.400 4.170 -0.031 0.000 0.285 317 I C -0.543 175.608 176.117 0.056 0.000 1.007 317 I CA -0.652 60.699 61.300 0.084 0.000 1.142 317 I CB 1.271 39.429 38.000 0.263 0.000 1.289 317 I HN 0.404 nan 8.210 nan 0.000 0.453 318 V N 5.496 125.446 119.914 0.060 0.000 2.407 318 V HA 0.590 4.692 4.120 -0.031 0.000 0.278 318 V C 0.692 176.891 176.094 0.175 0.000 1.037 318 V CA -0.779 61.549 62.300 0.048 0.000 0.900 318 V CB 1.490 33.310 31.823 -0.004 0.000 0.983 318 V HN 0.830 nan 8.190 nan 0.000 0.459 319 A N 2.959 125.840 122.820 0.102 0.000 2.309 319 A HA 0.538 4.839 4.320 -0.031 0.000 0.290 319 A C 0.326 177.938 177.584 0.046 0.000 1.206 319 A CA -0.195 51.867 52.037 0.041 0.000 0.850 319 A CB 0.569 19.518 19.000 -0.084 0.000 1.118 319 A HN 0.901 nan 8.150 nan 0.000 0.523 320 D N 1.041 121.472 120.400 0.051 0.000 3.061 320 D HA -0.013 4.608 4.640 -0.031 0.000 0.243 320 D C 0.692 176.988 176.300 -0.007 0.000 1.572 320 D CA 0.539 54.554 54.000 0.026 0.000 1.269 320 D CB 0.162 40.980 40.800 0.032 0.000 1.023 320 D HN 0.391 nan 8.370 nan 0.000 0.280 321 D N 0.387 120.784 120.400 -0.004 0.000 2.264 321 D HA -0.094 4.528 4.640 -0.031 0.000 0.208 321 D C 2.069 178.326 176.300 -0.072 0.000 0.966 321 D CA 0.245 54.233 54.000 -0.021 0.000 0.864 321 D CB -0.043 40.744 40.800 -0.021 0.000 0.933 321 D HN 0.170 nan 8.370 nan 0.000 0.499 322 L N 0.792 121.904 121.223 -0.186 0.000 2.046 322 L HA -0.158 4.163 4.340 -0.031 0.000 0.208 322 L C 2.087 178.787 176.870 -0.284 0.000 1.077 322 L CA 1.988 56.554 54.840 -0.456 0.000 0.747 322 L CB -0.548 40.918 42.059 -0.988 0.000 0.896 322 L HN 0.099 nan 8.230 nan 0.000 0.432 323 T N -4.394 110.073 114.554 -0.146 0.000 2.969 323 T HA 0.127 4.458 4.350 -0.031 0.000 0.250 323 T C 0.907 175.593 174.700 -0.024 0.000 1.021 323 T CA 0.357 62.426 62.100 -0.051 0.000 1.003 323 T CB -0.588 68.280 68.868 0.001 0.000 1.040 323 T HN 0.473 nan 8.240 nan 0.000 0.492 324 V N 1.067 120.973 119.914 -0.014 0.000 5.176 324 V HA -0.260 3.841 4.120 -0.031 0.000 0.252 324 V C 0.469 176.562 176.094 -0.001 0.000 0.665 324 V CA 0.851 63.155 62.300 0.006 0.000 0.654 324 V CB -3.458 28.385 31.823 0.033 0.000 0.440 324 V HN 0.752 nan 8.190 nan 0.000 0.806 325 T N -1.345 113.205 114.554 -0.007 0.000 4.040 325 T HA -0.262 4.070 4.350 -0.031 0.000 0.341 325 T C 0.230 174.911 174.700 -0.031 0.000 0.758 325 T CA 1.535 63.625 62.100 -0.017 0.000 1.893 325 T CB -1.571 67.293 68.868 -0.006 0.000 1.886 325 T HN 1.326 nan 8.240 nan 0.000 0.833 326 N N 0.714 119.392 118.700 -0.037 0.000 2.479 326 N HA 0.331 5.053 4.740 -0.031 0.000 0.261 326 N C -1.871 173.595 175.510 -0.073 0.000 0.979 326 N CA -2.368 50.655 53.050 -0.045 0.000 0.930 326 N CB 2.084 40.553 38.487 -0.031 0.000 1.172 326 N HN -0.093 nan 8.380 nan 0.000 0.499 327 P HA -0.143 nan 4.420 nan 0.000 0.217 327 P C 0.841 178.070 177.300 -0.119 0.000 1.148 327 P CA 1.509 64.539 63.100 -0.115 0.000 0.828 327 P CB 0.518 32.160 31.700 -0.097 0.000 0.783 328 K N -0.552 119.792 120.400 -0.093 0.000 2.026 328 K HA -0.097 4.205 4.320 -0.031 0.000 0.208 328 K C 2.194 178.731 176.600 -0.105 0.000 1.048 328 K CA 1.331 57.560 56.287 -0.097 0.000 0.929 328 K CB -0.216 32.238 32.500 -0.077 0.000 0.713 328 K HN 0.083 nan 8.250 nan 0.000 0.439 329 R N 0.284 120.740 120.500 -0.074 0.000 2.193 329 R HA 0.041 4.362 4.340 -0.031 0.000 0.213 329 R C 2.179 178.467 176.300 -0.019 0.000 1.055 329 R CA 0.703 56.792 56.100 -0.018 0.000 0.995 329 R CB -0.128 30.179 30.300 0.013 0.000 0.893 329 R HN 0.199 nan 8.270 nan 0.000 0.459 330 I N 0.689 121.193 120.570 -0.109 0.000 2.353 330 I HA -0.203 3.948 4.170 -0.031 0.000 0.248 330 I C 2.586 178.524 176.117 -0.299 0.000 1.119 330 I CA 0.974 62.138 61.300 -0.228 0.000 1.417 330 I CB -0.339 37.472 38.000 -0.314 0.000 1.078 330 I HN 0.128 nan 8.210 nan 0.000 0.421 331 A N 0.619 123.295 122.820 -0.241 0.000 1.883 331 A HA -0.242 4.059 4.320 -0.031 0.000 0.217 331 A C 2.399 179.845 177.584 -0.230 0.000 1.186 331 A CA 2.671 54.568 52.037 -0.233 0.000 0.624 331 A CB -1.202 17.687 19.000 -0.185 0.000 0.822 331 A HN 0.388 nan 8.150 nan 0.000 0.444 332 T N 0.364 114.765 114.554 -0.255 0.000 2.652 332 T HA -0.056 4.276 4.350 -0.031 0.000 0.267 332 T C 2.250 176.745 174.700 -0.341 0.000 1.039 332 T CA 1.837 63.693 62.100 -0.406 0.000 1.153 332 T CB -0.601 67.858 68.868 -0.682 0.000 0.863 332 T HN 0.640 nan 8.240 nan 0.000 0.428 333 A N 0.927 123.685 122.820 -0.103 0.000 1.940 333 A HA -0.079 4.223 4.320 -0.031 0.000 0.219 333 A C 2.305 179.999 177.584 0.184 0.000 1.176 333 A CA 1.408 53.576 52.037 0.218 0.000 0.631 333 A CB -0.861 18.381 19.000 0.403 0.000 0.814 333 A HN 0.530 nan 8.150 nan 0.000 0.446 334 I N -0.909 119.650 120.570 -0.018 0.000 2.202 334 I HA -0.232 3.919 4.170 -0.031 0.000 0.242 334 I C 2.550 178.662 176.117 -0.009 0.000 1.091 334 I CA 1.744 63.027 61.300 -0.028 0.000 1.368 334 I CB -0.255 37.566 38.000 -0.299 0.000 1.058 334 I HN 0.412 nan 8.210 nan 0.000 0.410 335 E N 1.660 121.809 120.200 -0.085 0.000 2.085 335 E HA -0.243 4.089 4.350 -0.031 0.000 0.194 335 E C 1.882 178.455 176.600 -0.045 0.000 0.994 335 E CA 1.704 58.056 56.400 -0.080 0.000 0.801 335 E CB -0.072 29.547 29.700 -0.136 0.000 0.743 335 E HN 0.312 nan 8.360 nan 0.000 0.453 336 K N 0.047 120.417 120.400 -0.050 0.000 2.459 336 K HA 0.036 4.338 4.320 -0.031 0.000 0.193 336 K C -0.184 176.450 176.600 0.057 0.000 1.030 336 K CA 0.323 56.611 56.287 0.002 0.000 1.026 336 K CB 0.184 32.685 32.500 0.001 0.000 0.809 336 K HN -0.061 nan 8.250 nan 0.000 0.504 337 K N -0.045 120.371 120.400 0.028 0.000 3.490 337 K HA -0.242 4.059 4.320 -0.031 0.000 0.273 337 K C 0.446 176.907 176.600 -0.232 0.000 0.916 337 K CA 0.426 56.648 56.287 -0.109 0.000 0.718 337 K CB -1.457 31.042 32.500 -0.002 0.000 1.477 337 K HN 0.377 nan 8.250 nan 0.000 0.452 338 A N -0.410 122.375 122.820 -0.059 0.000 2.030 338 A HA 0.569 4.871 4.320 -0.031 0.000 0.215 338 A C 0.855 178.488 177.584 0.081 0.000 1.164 338 A CA 1.214 53.344 52.037 0.154 0.000 0.697 338 A CB 0.385 19.563 19.000 0.297 0.000 0.827 338 A HN 0.677 nan 8.150 nan 0.000 0.457 339 A N -0.523 122.068 122.820 -0.381 0.000 2.568 339 A HA 0.583 4.885 4.320 -0.031 0.000 0.291 339 A C -1.307 175.536 177.584 -1.235 0.000 1.159 339 A CA 0.204 51.930 52.037 -0.517 0.000 0.679 339 A CB 0.618 19.415 19.000 -0.339 0.000 1.285 339 A HN 0.259 nan 8.150 nan 0.000 0.428 340 D N -1.404 118.408 120.400 -0.979 0.000 2.651 340 D HA 0.534 5.155 4.640 -0.031 0.000 0.280 340 D C -0.291 175.565 176.300 -0.740 0.000 1.496 340 D CA 0.697 53.971 54.000 -1.210 0.000 0.792 340 D CB 0.395 41.127 40.800 -0.113 0.000 1.144 340 D HN 1.153 nan 8.370 nan 0.000 0.470 341 A N 0.169 122.555 122.820 -0.723 0.000 2.547 341 A HA 0.611 4.913 4.320 -0.031 0.000 0.297 341 A C -1.855 175.757 177.584 0.047 0.000 1.056 341 A CA -0.944 51.024 52.037 -0.115 0.000 0.688 341 A CB 1.492 20.511 19.000 0.030 0.000 1.282 341 A HN 0.193 nan 8.150 nan 0.000 0.400 342 L N 1.946 123.329 121.223 0.266 0.000 2.275 342 L HA 0.699 5.021 4.340 -0.031 0.000 0.288 342 L C -0.812 176.106 176.870 0.080 0.000 1.046 342 L CA -0.527 54.446 54.840 0.222 0.000 0.805 342 L CB 1.135 43.296 42.059 0.170 0.000 1.193 342 L HN 0.675 nan 8.230 nan 0.000 0.426 343 L N 5.792 127.051 121.223 0.061 0.000 2.315 343 L HA 0.363 4.684 4.340 -0.031 0.000 0.283 343 L C -0.611 176.279 176.870 0.033 0.000 1.089 343 L CA 0.278 55.139 54.840 0.034 0.000 0.833 343 L CB 0.742 42.820 42.059 0.031 0.000 1.170 343 L HN 0.703 nan 8.230 nan 0.000 0.442 344 L N 6.199 127.440 121.223 0.031 0.000 2.259 344 L HA 0.400 4.721 4.340 -0.031 0.000 0.288 344 L C -0.647 176.253 176.870 0.051 0.000 1.051 344 L CA -0.270 54.587 54.840 0.029 0.000 0.824 344 L CB 0.064 42.136 42.059 0.021 0.000 1.206 344 L HN 0.598 nan 8.230 nan 0.000 0.429 345 K N 4.112 124.537 120.400 0.042 0.000 2.507 345 K HA 0.188 4.489 4.320 -0.031 0.000 0.253 345 K C 0.959 177.578 176.600 0.031 0.000 0.969 345 K CA -0.471 55.845 56.287 0.047 0.000 0.908 345 K CB 1.829 34.351 32.500 0.037 0.000 1.127 345 K HN 0.547 nan 8.250 nan 0.000 0.437 346 V N 0.127 120.065 119.914 0.041 0.000 2.469 346 V HA -0.284 3.818 4.120 -0.031 0.000 0.251 346 V C 1.564 177.650 176.094 -0.014 0.000 1.064 346 V CA 1.940 64.249 62.300 0.015 0.000 1.066 346 V CB -0.573 31.252 31.823 0.005 0.000 0.667 346 V HN 0.880 nan 8.190 nan 0.000 0.461 347 N N 0.027 118.719 118.700 -0.014 0.000 2.398 347 N HA -0.071 4.650 4.740 -0.031 0.000 0.188 347 N C 1.667 177.166 175.510 -0.019 0.000 1.122 347 N CA 0.733 53.766 53.050 -0.028 0.000 0.866 347 N CB -0.071 38.396 38.487 -0.033 0.000 0.970 347 N HN 0.663 nan 8.380 nan 0.000 0.462 348 Q N -0.298 119.497 119.800 -0.007 0.000 2.224 348 Q HA 0.014 4.335 4.340 -0.031 0.000 0.203 348 Q C 1.093 177.090 176.000 -0.006 0.000 0.970 348 Q CA 0.980 56.781 55.803 -0.004 0.000 0.865 348 Q CB 0.204 28.945 28.738 0.004 0.000 0.922 348 Q HN 0.347 nan 8.270 nan 0.000 0.445 349 I N -2.663 117.900 120.570 -0.012 0.000 4.197 349 I HA 0.220 4.372 4.170 -0.031 0.000 0.307 349 I C 1.027 177.132 176.117 -0.021 0.000 1.236 349 I CA 1.289 62.580 61.300 -0.014 0.000 1.321 349 I CB 1.206 39.197 38.000 -0.015 0.000 1.309 349 I HN 0.157 nan 8.210 nan 0.000 0.450 350 G N 0.484 109.268 108.800 -0.028 0.000 2.211 350 G HA2 -0.162 3.779 3.960 -0.031 0.000 0.201 350 G HA3 -0.162 3.779 3.960 -0.031 0.000 0.201 350 G C 0.466 175.340 174.900 -0.044 0.000 0.997 350 G CA 0.305 45.382 45.100 -0.039 0.000 0.652 350 G HN 0.734 nan 8.290 nan 0.000 0.500 351 T N -2.239 112.296 114.554 -0.033 0.000 2.906 351 T HA 0.665 4.996 4.350 -0.031 0.000 0.295 351 T C 1.020 175.707 174.700 -0.022 0.000 1.075 351 T CA 0.002 62.084 62.100 -0.031 0.000 1.005 351 T CB 2.072 70.935 68.868 -0.008 0.000 1.136 351 T HN 0.878 nan 8.240 nan 0.000 0.498 352 L N 1.807 123.018 121.223 -0.020 0.000 2.046 352 L HA 0.064 4.386 4.340 -0.031 0.000 0.208 352 L C 2.557 179.449 176.870 0.037 0.000 1.077 352 L CA 1.996 56.850 54.840 0.024 0.000 0.747 352 L CB -1.257 40.834 42.059 0.053 0.000 0.896 352 L HN 0.848 nan 8.230 nan 0.000 0.432 353 S N -0.393 115.324 115.700 0.027 0.000 2.368 353 S HA -0.195 4.256 4.470 -0.031 0.000 0.225 353 S C 1.766 176.371 174.600 0.009 0.000 1.030 353 S CA 1.593 59.807 58.200 0.023 0.000 0.999 353 S CB -0.297 62.919 63.200 0.026 0.000 0.844 353 S HN 0.573 nan 8.310 nan 0.000 0.459 354 E N 0.872 121.073 120.200 0.001 0.000 2.106 354 E HA -0.054 4.278 4.350 -0.031 0.000 0.192 354 E C 2.233 178.824 176.600 -0.016 0.000 0.984 354 E CA 1.099 57.492 56.400 -0.012 0.000 0.806 354 E CB -0.122 29.569 29.700 -0.015 0.000 0.750 354 E HN 0.321 nan 8.360 nan 0.000 0.458 355 S N 0.881 116.580 115.700 -0.002 0.000 2.368 355 S HA -0.106 4.345 4.470 -0.031 0.000 0.225 355 S C 2.027 176.627 174.600 -0.000 0.000 1.030 355 S CA 0.755 58.958 58.200 0.004 0.000 0.999 355 S CB -0.115 63.106 63.200 0.034 0.000 0.844 355 S HN 0.201 nan 8.310 nan 0.000 0.459 356 I N 1.207 121.787 120.570 0.016 0.000 2.315 356 I HA -0.167 3.984 4.170 -0.031 0.000 0.248 356 I C 2.483 178.591 176.117 -0.014 0.000 1.117 356 I CA 1.050 62.359 61.300 0.015 0.000 1.404 356 I CB -0.199 37.818 38.000 0.029 0.000 1.071 356 I HN 0.166 nan 8.210 nan 0.000 0.419 357 K N 1.802 122.188 120.400 -0.024 0.000 2.057 357 K HA -0.119 4.183 4.320 -0.031 0.000 0.207 357 K C 2.036 178.587 176.600 -0.081 0.000 1.049 357 K CA 1.813 58.074 56.287 -0.044 0.000 0.931 357 K CB -0.509 31.966 32.500 -0.040 0.000 0.714 357 K HN 0.251 nan 8.250 nan 0.000 0.440 358 A N 0.674 123.442 122.820 -0.087 0.000 1.883 358 A HA -0.122 4.180 4.320 -0.031 0.000 0.217 358 A C 2.421 179.891 177.584 -0.190 0.000 1.186 358 A CA 2.429 54.390 52.037 -0.128 0.000 0.624 358 A CB -1.251 17.692 19.000 -0.095 0.000 0.822 358 A HN 0.447 nan 8.150 nan 0.000 0.444 359 A N -0.875 121.833 122.820 -0.188 0.000 1.883 359 A HA -0.239 4.063 4.320 -0.031 0.000 0.217 359 A C 2.145 179.499 177.584 -0.383 0.000 1.186 359 A CA 1.803 53.625 52.037 -0.359 0.000 0.624 359 A CB -0.651 18.213 19.000 -0.227 0.000 0.822 359 A HN 0.666 nan 8.150 nan 0.000 0.444 360 Q N -0.610 119.118 119.800 -0.121 0.000 2.084 360 Q HA -0.187 4.135 4.340 -0.031 0.000 0.202 360 Q C 1.610 177.578 176.000 -0.053 0.000 0.978 360 Q CA 1.472 57.278 55.803 0.006 0.000 0.844 360 Q CB -0.243 28.509 28.738 0.023 0.000 0.898 360 Q HN 0.584 nan 8.270 nan 0.000 0.426 361 D N -0.072 120.249 120.400 -0.132 0.000 2.123 361 D HA -0.112 4.509 4.640 -0.031 0.000 0.196 361 D C 1.981 178.123 176.300 -0.264 0.000 0.992 361 D CA 1.176 55.067 54.000 -0.182 0.000 0.833 361 D CB -0.139 40.532 40.800 -0.215 0.000 0.954 361 D HN 0.056 nan 8.370 nan 0.000 0.455 362 S N 0.068 115.570 115.700 -0.330 0.000 2.345 362 S HA -0.107 4.345 4.470 -0.031 0.000 0.220 362 S C 1.785 176.336 174.600 -0.081 0.000 1.031 362 S CA 0.558 58.538 58.200 -0.366 0.000 0.996 362 S CB -0.357 62.662 63.200 -0.301 0.000 0.882 362 S HN 0.157 nan 8.310 nan 0.000 0.445 363 F N 2.085 122.039 119.950 0.008 0.000 2.126 363 F HA -0.065 4.442 4.527 -0.033 0.000 0.299 363 F C 2.615 178.424 175.800 0.015 0.000 1.096 363 F CA 0.296 58.319 58.000 0.038 0.000 1.255 363 F CB -1.320 37.689 39.000 0.016 0.000 0.997 363 F HN 0.192 nan 8.300 nan 0.000 0.479 364 A N -0.328 122.578 122.820 0.144 0.000 2.019 364 A HA 0.050 4.352 4.320 -0.031 0.000 0.219 364 A C 2.252 179.856 177.584 0.035 0.000 1.164 364 A CA 1.509 53.581 52.037 0.058 0.000 0.644 364 A CB -1.061 17.939 19.000 0.000 0.000 0.805 364 A HN 0.261 nan 8.150 nan 0.000 0.449 365 A N -1.892 120.928 122.820 0.000 0.000 2.251 365 A HA 0.432 4.733 4.320 -0.031 0.000 0.209 365 A C 1.690 179.410 177.584 0.226 0.000 1.187 365 A CA 1.080 53.125 52.037 0.013 0.000 0.823 365 A CB -0.865 17.991 19.000 -0.242 0.000 0.846 365 A HN 1.836 nan 8.150 nan 0.000 0.486 366 G N -2.405 106.554 108.800 0.266 0.000 2.143 366 G HA2 -0.256 3.686 3.960 -0.031 0.000 0.249 366 G HA3 -0.256 3.686 3.960 -0.031 0.000 0.249 366 G C -0.134 175.089 174.900 0.538 0.000 0.981 366 G CA 0.159 45.471 45.100 0.353 0.000 0.665 366 G HN 0.360 nan 8.290 nan 0.000 0.528 367 W N 0.507 121.903 121.300 0.159 0.000 2.161 367 W HA 0.612 5.253 4.660 -0.032 0.000 0.344 367 W C 1.096 177.632 176.519 0.027 0.000 1.262 367 W CA 0.199 57.597 57.345 0.089 0.000 1.270 367 W CB 0.365 29.834 29.460 0.016 0.000 1.126 367 W HN 0.432 nan 8.180 nan 0.000 0.598 368 G N 0.026 108.831 108.800 0.008 0.000 2.528 368 G HA2 0.541 4.482 3.960 -0.031 0.000 0.289 368 G HA3 0.541 4.482 3.960 -0.031 0.000 0.289 368 G C -1.612 173.359 174.900 0.119 0.000 1.192 368 G CA -0.641 44.458 45.100 -0.001 0.000 0.921 368 G HN 0.276 nan 8.290 nan 0.000 0.512 369 V N 1.121 121.123 119.914 0.146 0.000 2.524 369 V HA 0.353 4.455 4.120 -0.031 0.000 0.297 369 V C -0.197 175.947 176.094 0.083 0.000 1.035 369 V CA -0.474 61.841 62.300 0.025 0.000 0.867 369 V CB 1.637 33.335 31.823 -0.208 0.000 1.004 369 V HN 0.793 nan 8.190 nan 0.000 0.426 370 M N 5.574 125.194 119.600 0.033 0.000 2.069 370 M HA 0.480 4.942 4.480 -0.031 0.000 0.349 370 M C -0.729 175.582 176.300 0.020 0.000 1.194 370 M CA -0.414 54.886 55.300 0.000 0.000 1.081 370 M CB 1.115 33.647 32.600 -0.113 0.000 1.500 370 M HN 0.495 nan 8.290 nan 0.000 0.438 371 V N 3.753 123.695 119.914 0.046 0.000 2.740 371 V HA 0.179 4.280 4.120 -0.031 0.000 0.303 371 V C 0.249 176.381 176.094 0.063 0.000 1.054 371 V CA 0.146 62.482 62.300 0.060 0.000 1.106 371 V CB 1.292 33.157 31.823 0.071 0.000 0.957 371 V HN 0.891 nan 8.190 nan 0.000 0.486 372 S N 2.545 118.302 115.700 0.096 0.000 2.541 372 S HA 0.491 4.942 4.470 -0.031 0.000 0.280 372 S C -0.386 174.349 174.600 0.225 0.000 1.112 372 S CA -0.882 57.413 58.200 0.159 0.000 0.925 372 S CB 0.906 64.205 63.200 0.166 0.000 1.067 372 S HN 1.001 nan 8.310 nan 0.000 0.479 373 H N 2.249 121.352 119.070 0.054 0.000 2.767 373 H HA 0.528 5.065 4.556 -0.032 0.000 0.380 373 H C 0.086 175.436 175.328 0.037 0.000 1.409 373 H CA -0.853 55.223 56.048 0.047 0.000 1.463 373 H CB 0.369 30.155 29.762 0.040 0.000 1.514 373 H HN 0.317 nan 8.280 nan 0.000 0.619 374 R N 0.040 120.523 120.500 -0.029 0.000 2.674 374 R HA 0.105 4.426 4.340 -0.031 0.000 0.266 374 R C 1.264 177.344 176.300 -0.368 0.000 1.016 374 R CA -0.231 55.760 56.100 -0.180 0.000 1.062 374 R CB 1.236 31.491 30.300 -0.075 0.000 1.142 374 R HN 0.918 nan 8.270 nan 0.000 0.517 375 S N -0.649 114.841 115.700 -0.349 0.000 2.423 375 S HA -0.033 4.418 4.470 -0.031 0.000 0.231 375 S C 1.078 175.524 174.600 -0.258 0.000 1.014 375 S CA 0.578 58.503 58.200 -0.459 0.000 0.965 375 S CB -0.083 62.688 63.200 -0.715 0.000 0.785 375 S HN 0.693 nan 8.310 nan 0.000 0.495 376 G N 1.775 110.484 108.800 -0.152 0.000 2.571 376 G HA2 0.508 4.450 3.960 -0.031 0.000 0.327 376 G HA3 0.508 4.450 3.960 -0.031 0.000 0.327 376 G C -0.362 174.507 174.900 -0.051 0.000 1.008 376 G CA -0.404 44.648 45.100 -0.081 0.000 1.136 376 G HN 0.135 nan 8.290 nan 0.000 0.444 377 E N 0.409 120.594 120.200 -0.025 0.000 2.285 377 E HA 0.690 5.022 4.350 -0.031 0.000 0.254 377 E C 0.537 177.152 176.600 0.026 0.000 1.011 377 E CA -0.367 56.043 56.400 0.017 0.000 0.873 377 E CB 2.089 31.825 29.700 0.061 0.000 1.229 377 E HN 0.549 nan 8.360 nan 0.000 0.422 378 T N -2.992 111.587 114.554 0.041 0.000 2.669 378 T HA 0.233 4.564 4.350 -0.031 0.000 0.283 378 T C 0.721 175.454 174.700 0.054 0.000 1.019 378 T CA -0.619 61.507 62.100 0.043 0.000 1.039 378 T CB 0.830 69.717 68.868 0.031 0.000 1.374 378 T HN 0.402 nan 8.240 nan 0.000 0.523 379 E N 0.345 120.577 120.200 0.053 0.000 2.482 379 E HA -0.050 4.282 4.350 -0.031 0.000 0.196 379 E C 0.201 176.840 176.600 0.065 0.000 1.047 379 E CA 0.028 56.462 56.400 0.056 0.000 0.869 379 E CB -0.311 29.420 29.700 0.052 0.000 0.836 379 E HN 0.720 nan 8.360 nan 0.000 0.520 380 D N 2.162 122.604 120.400 0.070 0.000 2.472 380 D HA -0.050 4.571 4.640 -0.031 0.000 0.237 380 D C 0.274 176.641 176.300 0.111 0.000 1.141 380 D CA 1.001 55.057 54.000 0.093 0.000 0.875 380 D CB 1.015 41.867 40.800 0.087 0.000 1.192 380 D HN 0.146 nan 8.370 nan 0.000 0.450 381 T N 1.017 115.650 114.554 0.132 0.000 3.252 381 T HA 0.048 4.379 4.350 -0.031 0.000 0.286 381 T C 1.471 176.252 174.700 0.135 0.000 1.013 381 T CA -0.609 61.557 62.100 0.112 0.000 0.914 381 T CB -0.570 68.342 68.868 0.072 0.000 1.131 381 T HN 0.384 nan 8.240 nan 0.000 0.529 382 F N 3.140 123.119 119.950 0.048 0.000 2.120 382 F HA -0.071 4.430 4.527 -0.043 0.000 0.300 382 F C 1.813 177.643 175.800 0.051 0.000 1.095 382 F CA 1.909 59.940 58.000 0.052 0.000 1.249 382 F CB -0.171 38.857 39.000 0.047 0.000 0.995 382 F HN 0.377 nan 8.300 nan 0.000 0.480 383 I N -1.601 119.077 120.570 0.179 0.000 2.676 383 I HA -0.008 4.143 4.170 -0.031 0.000 0.259 383 I C 2.290 178.394 176.117 -0.021 0.000 1.194 383 I CA 1.073 62.432 61.300 0.098 0.000 1.473 383 I CB -1.223 36.865 38.000 0.147 0.000 1.096 383 I HN 0.109 nan 8.210 nan 0.000 0.443 384 A N 2.128 124.927 122.820 -0.035 0.000 1.858 384 A HA -0.245 4.056 4.320 -0.031 0.000 0.216 384 A C 1.818 179.327 177.584 -0.126 0.000 1.190 384 A CA 2.425 54.412 52.037 -0.083 0.000 0.617 384 A CB -0.978 17.979 19.000 -0.072 0.000 0.827 384 A HN 0.501 nan 8.150 nan 0.000 0.443 385 D N -0.842 119.468 120.400 -0.149 0.000 2.178 385 D HA -0.090 4.531 4.640 -0.031 0.000 0.202 385 D C 1.769 177.963 176.300 -0.178 0.000 0.974 385 D CA 0.987 54.909 54.000 -0.131 0.000 0.841 385 D CB -0.112 40.593 40.800 -0.157 0.000 0.953 385 D HN 0.323 nan 8.370 nan 0.000 0.478 386 L N 0.293 121.330 121.223 -0.311 0.000 2.017 386 L HA -0.084 4.237 4.340 -0.031 0.000 0.208 386 L C 2.119 178.969 176.870 -0.034 0.000 1.073 386 L CA 1.313 56.033 54.840 -0.200 0.000 0.745 386 L CB -0.605 41.377 42.059 -0.128 0.000 0.894 386 L HN 0.019 nan 8.230 nan 0.000 0.432 387 V N -1.354 118.546 119.914 -0.023 0.000 2.515 387 V HA -0.191 3.911 4.120 -0.031 0.000 0.250 387 V C 2.317 178.426 176.094 0.025 0.000 1.058 387 V CA 1.718 64.033 62.300 0.025 0.000 1.064 387 V CB 0.078 31.912 31.823 0.019 0.000 0.675 387 V HN 0.329 nan 8.190 nan 0.000 0.461 388 V N 0.641 120.540 119.914 -0.025 0.000 2.323 388 V HA -0.040 4.062 4.120 -0.031 0.000 0.244 388 V C 2.747 178.915 176.094 0.124 0.000 1.041 388 V CA 1.895 64.186 62.300 -0.015 0.000 1.025 388 V CB -1.394 30.304 31.823 -0.208 0.000 0.656 388 V HN 0.599 nan 8.190 nan 0.000 0.451 389 G N -0.096 108.785 108.800 0.136 0.000 2.469 389 G HA2 -0.226 3.716 3.960 -0.031 0.000 0.219 389 G HA3 -0.226 3.716 3.960 -0.031 0.000 0.219 389 G C 1.493 176.475 174.900 0.135 0.000 1.150 389 G CA 0.878 46.089 45.100 0.185 0.000 0.763 389 G HN 0.482 nan 8.290 nan 0.000 0.561 390 L N -1.075 120.220 121.223 0.119 0.000 2.554 390 L HA 0.252 4.574 4.340 -0.031 0.000 0.226 390 L C 1.656 178.615 176.870 0.149 0.000 1.137 390 L CA 0.133 55.071 54.840 0.163 0.000 0.863 390 L CB 0.074 42.254 42.059 0.202 0.000 0.985 390 L HN 0.267 nan 8.230 nan 0.000 0.451 391 R N 0.319 120.877 120.500 0.097 0.000 3.651 391 R HA -0.213 4.109 4.340 -0.031 0.000 0.292 391 R C 1.381 177.686 176.300 0.009 0.000 1.161 391 R CA 0.736 56.853 56.100 0.028 0.000 0.787 391 R CB -1.572 28.693 30.300 -0.059 0.000 1.249 391 R HN 0.498 nan 8.270 nan 0.000 0.476 392 T N -4.457 110.172 114.554 0.125 0.000 3.014 392 T HA 0.178 4.509 4.350 -0.031 0.000 0.263 392 T C 1.497 176.280 174.700 0.138 0.000 1.078 392 T CA 1.284 63.517 62.100 0.221 0.000 1.135 392 T CB 0.471 69.542 68.868 0.339 0.000 0.895 392 T HN 0.902 nan 8.240 nan 0.000 0.480 393 G N 1.458 110.319 108.800 0.103 0.000 2.157 393 G HA2 -0.196 3.745 3.960 -0.031 0.000 0.248 393 G HA3 -0.196 3.745 3.960 -0.031 0.000 0.248 393 G C -0.171 174.832 174.900 0.172 0.000 0.979 393 G CA 0.238 45.393 45.100 0.092 0.000 0.650 393 G HN 1.075 nan 8.290 nan 0.000 0.529 394 Q N -1.185 118.726 119.800 0.184 0.000 2.327 394 Q HA 0.765 5.087 4.340 -0.031 0.000 0.265 394 Q C -1.127 174.953 176.000 0.133 0.000 0.993 394 Q CA -1.094 54.839 55.803 0.217 0.000 0.885 394 Q CB 2.171 31.056 28.738 0.245 0.000 1.379 394 Q HN 0.661 nan 8.270 nan 0.000 0.408 395 I N 1.790 122.456 120.570 0.160 0.000 2.647 395 I HA 0.563 4.714 4.170 -0.031 0.000 0.295 395 I C -1.752 174.422 176.117 0.095 0.000 1.078 395 I CA -0.841 60.516 61.300 0.094 0.000 1.048 395 I CB 2.214 40.263 38.000 0.082 0.000 1.239 395 I HN 0.792 nan 8.210 nan 0.000 0.421 396 K N 3.825 124.229 120.400 0.006 0.000 2.345 396 K HA 0.539 4.841 4.320 -0.031 0.000 0.255 396 K C -0.760 175.609 176.600 -0.385 0.000 0.934 396 K CA -0.587 55.666 56.287 -0.057 0.000 0.801 396 K CB 2.038 34.550 32.500 0.019 0.000 1.137 396 K HN 0.497 nan 8.250 nan 0.000 0.424 397 T N 1.223 115.414 114.554 -0.604 0.000 3.684 397 T HA 0.356 4.688 4.350 -0.031 0.000 0.317 397 T C -0.230 174.134 174.700 -0.562 0.000 0.922 397 T CA 0.338 61.894 62.100 -0.906 0.000 0.999 397 T CB -0.256 68.460 68.868 -0.253 0.000 1.204 397 T HN 1.209 nan 8.240 nan 0.000 0.534 398 G N 0.993 109.564 108.800 -0.381 0.000 2.392 398 G HA2 0.444 4.386 3.960 -0.031 0.000 0.677 398 G HA3 0.444 4.386 3.960 -0.031 0.000 0.677 398 G C -0.145 174.736 174.900 -0.030 0.000 1.334 398 G CA -0.320 44.788 45.100 0.012 0.000 0.961 398 G HN 0.830 nan 8.290 nan 0.000 0.616 399 A N 0.571 123.372 122.820 -0.033 0.000 2.475 399 A HA 0.590 4.891 4.320 -0.031 0.000 0.239 399 A C -0.982 176.429 177.584 -0.290 0.000 1.087 399 A CA 0.201 52.119 52.037 -0.197 0.000 0.779 399 A CB -0.063 18.783 19.000 -0.258 0.000 1.036 399 A HN 0.823 nan 8.150 nan 0.000 0.506 400 P HA 0.351 nan 4.420 nan 0.000 0.228 400 P C -0.607 176.434 177.300 -0.431 0.000 1.748 400 P CA 0.852 63.722 63.100 -0.383 0.000 0.909 400 P CB -0.463 31.016 31.700 -0.369 0.000 1.882 401 A N 0.882 123.503 122.820 -0.331 0.000 2.589 401 A HA 0.711 5.012 4.320 -0.031 0.000 0.296 401 A C -0.750 176.798 177.584 -0.059 0.000 1.062 401 A CA -0.759 51.177 52.037 -0.167 0.000 0.686 401 A CB 1.241 20.148 19.000 -0.155 0.000 1.282 401 A HN 0.167 nan 8.150 nan 0.000 0.404 402 R N 0.616 121.114 120.500 -0.002 0.000 1.234 402 R HA -0.108 4.214 4.340 -0.031 0.000 0.419 402 R C 0.296 176.606 176.300 0.017 0.000 1.334 402 R CA 0.582 56.693 56.100 0.018 0.000 1.106 402 R CB -1.325 28.989 30.300 0.023 0.000 3.296 402 R HN 0.788 nan 8.270 nan 0.000 0.499 403 S N 1.540 117.256 115.700 0.027 0.000 2.562 403 S HA -0.089 4.363 4.470 -0.031 0.000 0.221 403 S C 1.611 176.233 174.600 0.037 0.000 0.975 403 S CA 0.814 59.031 58.200 0.029 0.000 0.918 403 S CB 0.029 63.248 63.200 0.032 0.000 0.772 403 S HN 0.693 nan 8.310 nan 0.000 0.531 404 E N 1.782 122.007 120.200 0.042 0.000 2.338 404 E HA -0.133 4.199 4.350 -0.031 0.000 0.197 404 E C 1.371 178.010 176.600 0.065 0.000 1.007 404 E CA 0.672 57.105 56.400 0.054 0.000 0.849 404 E CB -0.042 29.691 29.700 0.054 0.000 0.774 404 E HN 0.351 nan 8.360 nan 0.000 0.506 405 R N 0.238 120.768 120.500 0.050 0.000 2.074 405 R HA 0.148 4.469 4.340 -0.031 0.000 0.218 405 R C 2.459 178.772 176.300 0.021 0.000 1.137 405 R CA 0.116 56.238 56.100 0.036 0.000 0.998 405 R CB -0.859 29.450 30.300 0.014 0.000 0.895 405 R HN 0.162 nan 8.270 nan 0.000 0.442 406 L N 1.632 122.863 121.223 0.013 0.000 2.127 406 L HA -0.047 4.275 4.340 -0.031 0.000 0.211 406 L C 2.422 179.316 176.870 0.039 0.000 1.089 406 L CA 1.726 56.578 54.840 0.019 0.000 0.757 406 L CB -1.555 40.512 42.059 0.014 0.000 0.899 406 L HN 0.162 nan 8.230 nan 0.000 0.434 407 A N -0.363 122.482 122.820 0.041 0.000 1.908 407 A HA -0.240 4.062 4.320 -0.031 0.000 0.218 407 A C 2.364 179.976 177.584 0.047 0.000 1.181 407 A CA 1.751 53.816 52.037 0.046 0.000 0.627 407 A CB -0.302 18.728 19.000 0.050 0.000 0.818 407 A HN 0.252 nan 8.150 nan 0.000 0.445 408 K N -0.153 120.275 120.400 0.047 0.000 2.057 408 K HA 0.092 4.394 4.320 -0.031 0.000 0.206 408 K C 1.760 178.388 176.600 0.046 0.000 1.050 408 K CA 1.083 57.393 56.287 0.038 0.000 0.935 408 K CB -0.467 32.054 32.500 0.035 0.000 0.715 408 K HN 0.496 nan 8.250 nan 0.000 0.439 409 L N 0.815 122.093 121.223 0.092 0.000 2.093 409 L HA -0.158 4.163 4.340 -0.031 0.000 0.208 409 L C 1.721 178.717 176.870 0.210 0.000 1.085 409 L CA 0.891 55.858 54.840 0.213 0.000 0.755 409 L CB -0.465 41.696 42.059 0.171 0.000 0.904 409 L HN 0.206 nan 8.230 nan 0.000 0.435 410 N N -0.011 118.756 118.700 0.113 0.000 2.120 410 N HA -0.234 4.487 4.740 -0.031 0.000 0.188 410 N C 1.876 177.418 175.510 0.053 0.000 1.024 410 N CA 1.152 54.254 53.050 0.087 0.000 0.852 410 N CB -0.274 38.247 38.487 0.057 0.000 1.003 410 N HN 0.281 nan 8.380 nan 0.000 0.424 411 Q N 0.848 120.661 119.800 0.023 0.000 2.170 411 Q HA 0.043 4.365 4.340 -0.031 0.000 0.203 411 Q C 1.917 177.863 176.000 -0.090 0.000 0.976 411 Q CA 1.072 56.866 55.803 -0.015 0.000 0.858 411 Q CB -0.292 28.441 28.738 -0.008 0.000 0.907 411 Q HN 0.388 nan 8.270 nan 0.000 0.433 412 L N -0.510 120.615 121.223 -0.163 0.000 2.141 412 L HA -0.132 4.189 4.340 -0.031 0.000 0.209 412 L C 2.215 178.883 176.870 -0.337 0.000 1.094 412 L CA 0.660 55.226 54.840 -0.457 0.000 0.763 412 L CB -0.380 41.073 42.059 -1.009 0.000 0.908 412 L HN 0.292 nan 8.230 nan 0.000 0.437 413 L N -0.545 120.683 121.223 0.008 0.000 2.012 413 L HA -0.249 4.072 4.340 -0.031 0.000 0.210 413 L C 2.859 179.734 176.870 0.008 0.000 1.073 413 L CA 1.485 56.396 54.840 0.117 0.000 0.748 413 L CB -0.525 41.623 42.059 0.148 0.000 0.891 413 L HN 0.240 nan 8.230 nan 0.000 0.431 414 R N -0.057 120.433 120.500 -0.016 0.000 2.075 414 R HA -0.108 4.213 4.340 -0.031 0.000 0.232 414 R C 2.279 178.546 176.300 -0.056 0.000 1.126 414 R CA 1.291 57.380 56.100 -0.017 0.000 0.963 414 R CB -0.428 29.873 30.300 0.002 0.000 0.858 414 R HN 0.330 nan 8.270 nan 0.000 0.435 415 I N 0.909 121.401 120.570 -0.131 0.000 2.179 415 I HA -0.279 3.873 4.170 -0.031 0.000 0.242 415 I C 2.678 178.634 176.117 -0.269 0.000 1.088 415 I CA 1.394 62.539 61.300 -0.259 0.000 1.357 415 I CB -0.320 37.404 38.000 -0.460 0.000 1.051 415 I HN 0.276 nan 8.210 nan 0.000 0.409 416 E N 1.212 121.287 120.200 -0.208 0.000 2.058 416 E HA -0.321 4.010 4.350 -0.031 0.000 0.194 416 E C 2.143 178.703 176.600 -0.066 0.000 0.997 416 E CA 1.719 58.044 56.400 -0.124 0.000 0.801 416 E CB -0.118 29.562 29.700 -0.034 0.000 0.746 416 E HN 0.491 nan 8.360 nan 0.000 0.450 417 E N 0.554 120.730 120.200 -0.039 0.000 2.058 417 E HA -0.301 4.030 4.350 -0.031 0.000 0.194 417 E C 2.090 178.682 176.600 -0.014 0.000 0.997 417 E CA 1.587 57.979 56.400 -0.014 0.000 0.801 417 E CB -0.156 29.543 29.700 -0.001 0.000 0.746 417 E HN 0.373 nan 8.360 nan 0.000 0.450 418 E N 0.122 120.309 120.200 -0.022 0.000 2.110 418 E HA -0.170 4.162 4.350 -0.031 0.000 0.193 418 E C 2.271 178.871 176.600 -0.001 0.000 0.988 418 E CA 0.915 57.318 56.400 0.005 0.000 0.804 418 E CB -0.004 29.722 29.700 0.043 0.000 0.745 418 E HN 0.359 nan 8.360 nan 0.000 0.458 419 L N -0.377 120.811 121.223 -0.059 0.000 2.179 419 L HA 0.076 4.398 4.340 -0.031 0.000 0.208 419 L C 1.771 178.647 176.870 0.009 0.000 1.096 419 L CA 0.426 55.234 54.840 -0.054 0.000 0.779 419 L CB -0.684 41.274 42.059 -0.169 0.000 0.922 419 L HN 0.426 nan 8.230 nan 0.000 0.443 420 G N 0.835 109.636 108.800 0.002 0.000 2.622 420 G HA2 -0.416 3.525 3.960 -0.031 0.000 0.307 420 G HA3 -0.416 3.525 3.960 -0.031 0.000 0.307 420 G C 0.434 175.355 174.900 0.035 0.000 1.226 420 G CA 0.631 45.743 45.100 0.020 0.000 0.997 420 G HN 0.302 nan 8.290 nan 0.000 0.551 421 D N 1.221 121.645 120.400 0.041 0.000 2.378 421 D HA 0.015 4.636 4.640 -0.031 0.000 0.227 421 D C 1.640 177.978 176.300 0.064 0.000 1.012 421 D CA 0.608 54.636 54.000 0.048 0.000 0.905 421 D CB -0.236 40.588 40.800 0.041 0.000 0.895 421 D HN 0.445 nan 8.370 nan 0.000 0.532 422 N N 0.004 118.753 118.700 0.082 0.000 2.378 422 N HA 0.238 4.960 4.740 -0.031 0.000 0.243 422 N C -0.819 174.793 175.510 0.170 0.000 1.137 422 N CA -0.181 52.944 53.050 0.126 0.000 0.862 422 N CB 0.350 38.939 38.487 0.169 0.000 1.116 422 N HN -0.054 nan 8.380 nan 0.000 0.499 423 A N 0.290 123.179 122.820 0.115 0.000 2.515 423 A HA 0.537 4.838 4.320 -0.031 0.000 0.298 423 A C -0.701 176.946 177.584 0.105 0.000 1.059 423 A CA -0.624 51.485 52.037 0.120 0.000 0.698 423 A CB 1.472 20.512 19.000 0.066 0.000 1.289 423 A HN 0.044 nan 8.150 nan 0.000 0.404 424 V N -0.769 119.212 119.914 0.111 0.000 2.715 424 V HA 0.855 4.956 4.120 -0.031 0.000 0.310 424 V C -0.508 175.695 176.094 0.181 0.000 1.054 424 V CA -0.891 61.485 62.300 0.128 0.000 0.928 424 V CB 1.459 33.335 31.823 0.088 0.000 1.007 424 V HN 1.049 nan 8.190 nan 0.000 0.437 425 F N 3.837 123.826 119.950 0.064 0.000 2.420 425 F HA 0.708 5.215 4.527 -0.032 0.000 0.352 425 F C 1.242 177.099 175.800 0.095 0.000 1.108 425 F CA 0.003 58.054 58.000 0.086 0.000 1.162 425 F CB 1.558 40.611 39.000 0.087 0.000 1.118 425 F HN 0.851 nan 8.300 nan 0.000 0.510 426 A N 5.081 127.573 122.820 -0.547 0.000 1.933 426 A HA 0.226 4.528 4.320 -0.031 0.000 0.218 426 A C 1.981 179.357 177.584 -0.347 0.000 1.175 426 A CA 1.365 53.204 52.037 -0.330 0.000 0.628 426 A CB -1.553 17.333 19.000 -0.190 0.000 0.814 426 A HN 1.602 nan 8.150 nan 0.000 0.444 427 G N -0.638 107.678 108.800 -0.807 0.000 2.651 427 G HA2 -0.429 3.512 3.960 -0.031 0.000 0.315 427 G HA3 -0.429 3.512 3.960 -0.031 0.000 0.315 427 G C 0.592 175.524 174.900 0.054 0.000 1.258 427 G CA 0.963 45.915 45.100 -0.248 0.000 1.002 427 G HN 0.450 nan 8.290 nan 0.000 0.551 428 E N 1.277 121.550 120.200 0.121 0.000 2.333 428 E HA 0.015 4.347 4.350 -0.031 0.000 0.198 428 E C 1.765 178.446 176.600 0.135 0.000 1.007 428 E CA 0.986 57.499 56.400 0.190 0.000 0.845 428 E CB -0.057 29.715 29.700 0.118 0.000 0.766 428 E HN 0.383 nan 8.360 nan 0.000 0.507 429 N N 0.374 119.110 118.700 0.060 0.000 2.327 429 N HA 0.028 4.750 4.740 -0.031 0.000 0.231 429 N C 0.511 175.990 175.510 -0.052 0.000 1.130 429 N CA -0.090 52.942 53.050 -0.029 0.000 0.845 429 N CB -0.060 38.427 38.487 -0.001 0.000 1.073 429 N HN 0.279 nan 8.380 nan 0.000 0.496 430 F N 0.083 120.050 119.950 0.029 0.000 2.161 430 F HA -0.157 4.351 4.527 -0.032 0.000 0.300 430 F C 2.368 178.217 175.800 0.082 0.000 1.089 430 F CA 1.141 59.173 58.000 0.054 0.000 1.282 430 F CB -0.682 38.408 39.000 0.150 0.000 1.010 430 F HN 0.123 nan 8.300 nan 0.000 0.485 431 H N -0.310 118.239 119.070 -0.869 0.000 2.353 431 H HA -0.109 4.429 4.556 -0.030 0.000 0.300 431 H C 0.919 176.036 175.328 -0.351 0.000 1.090 431 H CA 2.218 57.891 56.048 -0.626 0.000 1.327 431 H CB -0.463 28.785 29.762 -0.856 0.000 1.383 431 H HN 0.327 nan 8.280 nan 0.000 0.508 432 H N -0.409 118.529 119.070 -0.220 0.000 2.539 432 H HA 0.245 4.782 4.556 -0.031 0.000 0.293 432 H C 1.728 176.972 175.328 -0.140 0.000 1.156 432 H CA 0.429 56.363 56.048 -0.191 0.000 1.012 432 H CB -0.009 29.683 29.762 -0.117 0.000 1.600 432 H HN 0.586 nan 8.280 nan 0.000 0.538 433 G N 1.165 109.954 108.800 -0.018 0.000 2.475 433 G HA2 -0.298 3.644 3.960 -0.031 0.000 0.220 433 G HA3 -0.298 3.644 3.960 -0.031 0.000 0.220 433 G C 1.484 176.318 174.900 -0.111 0.000 1.125 433 G CA 1.012 46.093 45.100 -0.030 0.000 0.755 433 G HN 0.493 nan 8.290 nan 0.000 0.565 434 D N 0.368 120.617 120.400 -0.250 0.000 2.264 434 D HA -0.065 4.556 4.640 -0.031 0.000 0.208 434 D C 1.588 177.710 176.300 -0.297 0.000 0.966 434 D CA 0.670 54.399 54.000 -0.452 0.000 0.864 434 D CB -0.146 39.934 40.800 -1.201 0.000 0.933 434 D HN 0.167 nan 8.370 nan 0.000 0.499 435 K N 0.246 120.531 120.400 -0.192 0.000 2.374 435 K HA 0.251 4.552 4.320 -0.031 0.000 0.196 435 K C 1.151 177.691 176.600 -0.099 0.000 1.023 435 K CA -0.304 55.896 56.287 -0.146 0.000 1.103 435 K CB 0.592 33.004 32.500 -0.147 0.000 0.848 435 K HN 0.285 nan 8.250 nan 0.000 0.528 436 L N 0.000 121.173 121.223 -0.083 0.000 2.949 436 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 436 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 436 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502